- candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=1.0 structure=0.4 smooth=1.0 volume=0.01 rsupport=0.5 tsupport=0.75 qu ality=0.2 violation=0.6 Peak 2 (11.10, 11.10, 134.86 ppm): 1 diagonal assignment: * HE1 TRP 49 - HE1 TRP 49 (1.00) kept Peak 3 (8.71, 8.71, 131.46 ppm): 1 diagonal assignment: * HN ALA 20 - HN ALA 20 (1.00) kept Peak 4 (8.93, 8.93, 131.32 ppm): 1 diagonal assignment: * HN ILE 19 - HN ILE 19 (1.00) kept Peak 5 (10.20, 10.20, 129.00 ppm): 1 diagonal assignment: * HE1 TRP 27 - HE1 TRP 27 (1.00) kept Peak 6 (8.53, 8.53, 128.95 ppm): 1 diagonal assignment: * HN VAL 75 - HN VAL 75 (1.00) kept Peak 7 (9.14, 9.14, 128.89 ppm): 1 diagonal assignment: * HN VAL 108 - HN VAL 108 (1.00) kept Peak 8 (9.10, 9.10, 128.88 ppm): 1 diagonal assignment: * HN ASP- 76 - HN ASP- 76 (1.00) kept Peak 9 (7.45, 7.45, 128.80 ppm): 1 diagonal assignment: * HN ALA 124 - HN ALA 124 (1.00) kept Peak 10 (10.56, 10.56, 128.74 ppm): 1 diagonal assignment: * HE1 TRP 87 - HE1 TRP 87 (1.00) kept Peak 11 (9.38, 9.38, 128.74 ppm): 1 diagonal assignment: * HN LEU 104 - HN LEU 104 (1.00) kept Peak 12 (8.15, 8.15, 128.27 ppm): 1 diagonal assignment: * HN LEU 71 - HN LEU 71 (1.00) kept Peak 13 (9.02, 9.02, 128.16 ppm): 1 diagonal assignment: * HN VAL 41 - HN VAL 41 (1.00) kept Peak 14 (8.88, 8.88, 128.13 ppm): 1 diagonal assignment: * HN LEU 40 - HN LEU 40 (1.00) kept Peak 15 (10.11, 10.11, 128.03 ppm): 1 diagonal assignment: * HN GLU- 100 - HN GLU- 100 (1.00) kept Peak 16 (9.36, 9.36, 127.59 ppm): 1 diagonal assignment: * HN PHE 72 - HN PHE 72 (1.00) kept Peak 17 (8.62, 8.62, 127.39 ppm): 1 diagonal assignment: * HN GLN 90 - HN GLN 90 (1.00) kept Peak 18 (7.41, 7.41, 127.14 ppm): 1 diagonal assignment: * HN ALA 57 - HN ALA 57 (1.00) kept Peak 19 (8.95, 8.95, 126.35 ppm): 1 diagonal assignment: * HN VAL 42 - HN VAL 42 (1.00) kept Peak 20 (9.16, 9.16, 125.94 ppm): 1 diagonal assignment: * HN VAL 43 - HN VAL 43 (1.00) kept Peak 21 (8.74, 8.74, 125.75 ppm): 1 diagonal assignment: * HN PHE 45 - HN PHE 45 (1.00) kept Peak 22 (7.58, 7.58, 125.75 ppm): 1 diagonal assignment: * HN LYS+ 111 - HN LYS+ 111 (1.00) kept Peak 23 (9.69, 9.69, 125.68 ppm): 1 diagonal assignment: * HN LEU 98 - HN LEU 98 (1.00) kept Peak 24 (9.57, 9.57, 125.50 ppm): 1 diagonal assignment: * HN VAL 107 - HN VAL 107 (1.00) kept Peak 25 (9.87, 9.87, 125.46 ppm): 1 diagonal assignment: * HN PHE 95 - HN PHE 95 (1.00) kept Peak 26 (8.37, 8.37, 125.10 ppm): 1 diagonal assignment: * HN ALA 12 - HN ALA 12 (0.72) kept Peak 27 (7.98, 7.98, 124.64 ppm): 1 diagonal assignment: * HN VAL 70 - HN VAL 70 (1.00) kept Peak 28 (8.31, 8.31, 124.24 ppm): 1 diagonal assignment: * HN ASP- 86 - HN ASP- 86 (1.00) kept Peak 29 (8.49, 8.49, 124.18 ppm): 1 diagonal assignment: * HN LYS+ 112 - HN LYS+ 112 (1.00) kept Peak 30 (8.39, 8.39, 124.20 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 31 (8.40, 8.40, 123.79 ppm): 1 diagonal assignment: * HN PHE 97 - HN PHE 97 (1.00) kept Peak 32 (6.59, 6.59, 123.60 ppm): 1 diagonal assignment: * HN VAL 83 - HN VAL 83 (0.75) kept Peak 33 (9.32, 9.32, 123.66 ppm): 1 diagonal assignment: * HN MET 96 - HN MET 96 (0.89) kept Peak 34 (8.78, 8.78, 123.55 ppm): 1 diagonal assignment: * HN ASP- 44 - HN ASP- 44 (1.00) kept Peak 35 (9.21, 9.21, 123.27 ppm): 1 diagonal assignment: * HN VAL 24 - HN VAL 24 (1.00) kept Peak 36 (7.73, 7.73, 123.24 ppm): 2 diagonal assignments: * HN TRP 27 - HN TRP 27 (1.00) kept HN ALA 91 - HN ALA 91 (0.10) kept Peak 37 (8.40, 8.40, 122.87 ppm): 1 diagonal assignment: * HN LEU 115 - HN LEU 115 (1.00) kept Peak 38 (7.72, 7.72, 122.85 ppm): 2 diagonal assignments: * HN ALA 91 - HN ALA 91 (1.00) kept HN TRP 27 - HN TRP 27 (0.10) kept Peak 39 (8.32, 8.32, 122.30 ppm): 1 diagonal assignment: * HN GLU- 14 - HN GLU- 14 (0.70) kept Peak 40 (8.48, 8.48, 122.27 ppm): 1 diagonal assignment: * HN MET 11 - HN MET 11 (1.00) kept Peak 41 (8.75, 8.75, 122.21 ppm): 1 diagonal assignment: * HN ALA 110 - HN ALA 110 (1.00) kept Peak 42 (8.62, 8.62, 122.05 ppm): 1 diagonal assignment: * HN ILE 103 - HN ILE 103 (1.00) kept Peak 43 (8.16, 8.16, 121.97 ppm): 1 diagonal assignment: * HN GLU- 114 - HN GLU- 114 (1.00) kept Peak 44 (6.60, 6.60, 121.96 ppm): 1 diagonal assignment: * HN CYS 50 - HN CYS 50 (1.00) kept Peak 45 (7.29, 7.29, 121.74 ppm): 1 diagonal assignment: * HN LYS+ 81 - HN LYS+ 81 (1.00) kept Peak 46 (8.02, 8.02, 121.50 ppm): 1 diagonal assignment: * HN GLU- 79 - HN GLU- 79 (0.61) kept Peak 47 (7.82, 7.82, 121.71 ppm): 1 diagonal assignment: * HN ALA 88 - HN ALA 88 (1.00) kept Peak 48 (8.08, 8.08, 121.56 ppm): 2 diagonal assignments: * HN ALA 34 - HN ALA 34 (1.00) kept HN LEU 80 - HN LEU 80 (0.89) kept Peak 49 (7.46, 7.46, 121.46 ppm): 1 diagonal assignment: * HN LEU 123 - HN LEU 123 (1.00) kept Peak 50 (7.92, 7.92, 121.27 ppm): 2 diagonal assignments: * HN ILE 119 - HN ILE 119 (1.00) kept HN CYS 21 - HN CYS 21 (0.23) kept Peak 51 (8.48, 8.48, 121.30 ppm): 1 diagonal assignment: * HN LYS+ 74 - HN LYS+ 74 (0.71) kept Peak 52 (8.29, 8.29, 121.00 ppm): 1 diagonal assignment: * HN GLU- 29 - HN GLU- 29 (1.00) kept Peak 53 (7.93, 7.93, 121.01 ppm): 2 diagonal assignments: * HN CYS 21 - HN CYS 21 (1.00) kept HN ILE 119 - HN ILE 119 (0.23) kept Peak 54 (8.17, 8.17, 120.70 ppm): 2 diagonal assignments: HN PHE 60 - HN PHE 60 (0.22) kept * HN THR 118 - HN THR 118 (0.16) kept Peak 55 (7.86, 7.86, 120.86 ppm): 1 diagonal assignment: * HN ASP- 62 - HN ASP- 62 (0.86) kept Peak 56 (7.59, 7.59, 120.97 ppm): 1 diagonal assignment: * HN LEU 63 - HN LEU 63 (1.00) kept Peak 57 (7.01, 7.01, 120.97 ppm): 1 diagonal assignment: * HN ALA 47 - HN ALA 47 (1.00) kept Peak 58 (7.76, 7.76, 120.90 ppm): 1 diagonal assignment: * HN LYS+ 102 - HN LYS+ 102 (1.00) kept Peak 59 (9.10, 9.10, 120.75 ppm): 1 diagonal assignment: * HN HIS 22 - HN HIS 22 (1.00) kept Peak 60 (8.95, 8.95, 120.59 ppm): 1 diagonal assignment: * HN LEU 73 - HN LEU 73 (1.00) kept Peak 61 (7.95, 7.95, 120.58 ppm): 1 diagonal assignment: * HN LYS+ 33 - HN LYS+ 33 (1.00) kept Peak 62 (8.36, 8.36, 120.50 ppm): 1 diagonal assignment: * HN ASN 35 - HN ASN 35 (1.00) kept Peak 63 (8.78, 8.78, 120.28 ppm): 1 diagonal assignment: * HN GLU- 25 - HN GLU- 25 (1.00) kept Peak 64 (7.58, 7.58, 119.96 ppm): 1 diagonal assignment: * HN ALA 84 - HN ALA 84 (1.00) kept Peak 65 (7.34, 7.34, 119.88 ppm): 2 diagonal assignments: * HN LEU 67 - HN LEU 67 (1.00) kept HE3 TRP 27 - HE3 TRP 27 (0.03) kept Peak 66 (9.44, 9.44, 119.76 ppm): 1 diagonal assignment: * HN SER 48 - HN SER 48 (1.00) kept Peak 67 (8.06, 8.06, 119.69 ppm): 1 diagonal assignment: * HN GLN 32 - HN GLN 32 (1.00) kept Peak 68 (7.25, 7.25, 119.50 ppm): 1 diagonal assignment: * HN PHE 59 - HN PHE 59 (0.77) kept Peak 69 (7.76, 7.76, 119.36 ppm): 1 diagonal assignment: * HN GLU- 36 - HN GLU- 36 (1.00) kept Peak 70 (8.52, 8.52, 119.25 ppm): 1 diagonal assignment: * HN ASP- 78 - HN ASP- 78 (1.00) kept Peak 71 (9.27, 9.27, 119.07 ppm): 1 diagonal assignment: * HN THR 77 - HN THR 77 (1.00) kept Peak 72 (7.84, 7.84, 118.81 ppm): 2 diagonal assignments: * HN PHE 55 - HN PHE 55 (0.79) kept HN LEU 31 - HN LEU 31 (0.39) kept Peak 73 (7.91, 7.91, 118.70 ppm): 1 diagonal assignment: * HN ILE 89 - HN ILE 89 (1.00) kept Peak 74 (7.43, 7.43, 118.69 ppm): 1 diagonal assignment: * HN ALA 120 - HN ALA 120 (0.85) kept Peak 75 (8.46, 8.46, 118.59 ppm): 1 diagonal assignment: * HN MET 92 - HN MET 92 (1.00) kept Peak 76 (8.31, 8.31, 118.54 ppm): 2 diagonal assignments: * HN GLN 30 - HN GLN 30 (1.00) kept HN LYS+ 99 - HN LYS+ 99 (0.02) kept Peak 77 (6.46, 6.46, 118.53 ppm): 1 diagonal assignment: * HN ALA 64 - HN ALA 64 (1.00) kept Peak 78 (8.97, 8.97, 118.18 ppm): 1 diagonal assignment: * HN LYS+ 106 - HN LYS+ 106 (1.00) kept Peak 79 (8.33, 8.33, 118.17 ppm): 2 diagonal assignments: * HN LYS+ 99 - HN LYS+ 99 (1.00) kept HN GLN 30 - HN GLN 30 (0.02) kept Peak 80 (7.69, 7.69, 117.92 ppm): 1 diagonal assignment: * HN TRP 87 - HN TRP 87 (1.00) kept Peak 82 (7.88, 7.88, 117.58 ppm): 1 diagonal assignment: * HN LYS+ 38 - HN LYS+ 38 (1.00) kept Peak 83 (7.27, 7.27, 117.25 ppm): 1 diagonal assignment: * HN LYS+ 66 - HN LYS+ 66 (1.00) kept Peak 84 (8.46, 8.46, 117.19 ppm): 1 diagonal assignment: * HN THR 46 - HN THR 46 (1.00) kept Peak 85 (7.72, 7.72, 117.18 ppm): 1 diagonal assignment: * HN ALA 61 - HN ALA 61 (1.00) kept Peak 86 (8.17, 8.17, 116.99 ppm): 1 diagonal assignment: * HN GLN 116 - HN GLN 116 (1.00) kept Peak 87 (6.63, 6.63, 116.57 ppm): 1 diagonal assignment: * HN TRP 49 - HN TRP 49 (1.00) kept Peak 88 (7.51, 7.51, 116.39 ppm): 1 diagonal assignment: * HN LYS+ 121 - HN LYS+ 121 (0.80) kept Peak 89 (8.12, 8.12, 116.43 ppm): 1 diagonal assignment: * HN THR 26 - HN THR 26 (1.00) kept Peak 90 (7.80, 7.80, 116.22 ppm): 1 diagonal assignment: * HN ASP- 105 - HN ASP- 105 (1.00) kept Peak 91 (7.69, 7.69, 115.83 ppm): 1 diagonal assignment: * HN GLN 17 - HN GLN 17 (1.00) kept Peak 92 (8.80, 8.80, 115.33 ppm): 1 diagonal assignment: * HN ASN 28 - HN ASN 28 (1.00) kept Peak 93 (8.03, 8.03, 115.19 ppm): 1 diagonal assignment: * HN THR 94 - HN THR 94 (1.00) kept Peak 94 (8.66, 8.66, 115.11 ppm): 1 diagonal assignment: * HN SER 117 - HN SER 117 (1.00) kept Peak 95 (7.59, 7.59, 115.08 ppm): 2 diagonal assignments: * HN ILE 56 - HN ILE 56 (1.00) kept HZ2 TRP 87 - HZ2 TRP 87 (0.01) kept Peak 96 (8.60, 8.60, 114.88 ppm): 1 diagonal assignment: * HN GLY 109 - HN GLY 109 (0.75) kept Peak 97 (6.90, 6.90, 114.80 ppm): 1 diagonal assignment: * HN LYS+ 65 - HN LYS+ 65 (0.69) kept Peak 98 (8.82, 8.82, 114.58 ppm): 1 diagonal assignment: * HN ASN 69 - HN ASN 69 (1.00) kept Peak 99 (8.24, 8.24, 114.58 ppm): 1 diagonal assignment: * HN SER 13 - HN SER 13 (1.00) kept Peak 100 (7.75, 7.75, 114.55 ppm): 1 diagonal assignment: * HN THR 39 - HN THR 39 (1.00) kept Peak 101 (8.64, 8.64, 114.33 ppm): 1 diagonal assignment: * HN SER 82 - HN SER 82 (1.00) kept Peak 102 (7.24, 7.24, 114.00 ppm): 1 diagonal assignment: * HN HIS 122 - HN HIS 122 (0.31) kept Peak 103 (7.68, 7.68, 113.30 ppm): 1 diagonal assignment: * HD21 ASN 69 - HD21 ASN 69 (0.56) kept Peak 104 (6.66, 6.66, 113.30 ppm): 1 diagonal assignment: * HD22 ASN 69 - HD22 ASN 69 (0.56) kept Peak 105 (7.45, 7.45, 112.50 ppm): 1 diagonal assignment: * HE21 GLN 17 - HE21 GLN 17 (0.71) kept Peak 106 (6.81, 6.81, 112.50 ppm): 2 diagonal assignments: * HE22 GLN 17 - HE22 GLN 17 (0.71) kept HE22 GLN 32 - HE22 GLN 32 (0.31) kept Peak 107 (7.57, 7.57, 112.27 ppm): 1 diagonal assignment: * HE21 GLN 32 - HE21 GLN 32 (1.00) kept Peak 108 (6.80, 6.80, 112.28 ppm): 3 diagonal assignments: * HE22 GLN 32 - HE22 GLN 32 (1.00) kept HE22 GLN 90 - HE22 GLN 90 (0.37) kept HE22 GLN 17 - HE22 GLN 17 (0.09) kept Peak 109 (7.91, 7.91, 112.05 ppm): 1 diagonal assignment: * HN SER 37 - HN SER 37 (1.00) kept Peak 110 (7.39, 7.39, 112.01 ppm): 1 diagonal assignment: * HE21 GLN 90 - HE21 GLN 90 (1.00) kept Peak 111 (6.80, 6.80, 112.00 ppm): 2 diagonal assignments: * HE22 GLN 90 - HE22 GLN 90 (1.00) kept HE22 GLN 32 - HE22 GLN 32 (0.38) kept Peak 112 (7.61, 7.61, 111.81 ppm): 1 diagonal assignment: * HD21 ASN 28 - HD21 ASN 28 (1.00) kept Peak 113 (6.97, 6.97, 111.81 ppm): 1 diagonal assignment: * HD22 ASN 28 - HD22 ASN 28 (1.00) kept Peak 114 (7.18, 7.18, 111.61 ppm): 1 diagonal assignment: * HE21 GLN 30 - HE21 GLN 30 (1.00) kept Peak 115 (8.05, 8.05, 111.48 ppm): 1 diagonal assignment: * HN SER 85 - HN SER 85 (1.00) kept Peak 116 (7.41, 7.41, 111.00 ppm): 1 diagonal assignment: * HE21 GLN 116 - HE21 GLN 116 (1.00) kept Peak 117 (6.83, 6.83, 111.00 ppm): 1 diagonal assignment: * HE22 GLN 116 - HE22 GLN 116 (1.00) kept Peak 118 (8.66, 8.66, 110.73 ppm): 1 diagonal assignment: * HN GLY 16 - HN GLY 16 (0.96) kept Peak 119 (8.09, 8.09, 110.83 ppm): 1 diagonal assignment: * HN CYS 53 - HN CYS 53 (1.00) kept Peak 120 (7.37, 7.37, 110.13 ppm): 1 diagonal assignment: * HD21 ASN 35 - HD21 ASN 35 (1.00) kept Peak 121 (6.53, 6.53, 110.12 ppm): 1 diagonal assignment: * HD22 ASN 35 - HD22 ASN 35 (1.00) kept Peak 122 (7.33, 7.33, 104.59 ppm): 1 diagonal assignment: * HN THR 23 - HN THR 23 (1.00) kept Peak 123 (8.85, 8.85, 104.25 ppm): 1 diagonal assignment: * HN GLY 101 - HN GLY 101 (1.00) kept Peak 124 (6.64, 6.64, 111.61 ppm): 1 diagonal assignment: * HE22 GLN 30 - HE22 GLN 30 (1.00) kept Peak 125 (8.18, 8.18, 120.93 ppm): 3 diagonal assignments: * HN PHE 60 - HN PHE 60 (0.98) kept HN THR 118 - HN THR 118 (0.77) kept HN GLU- 15 - HN GLU- 15 (0.16) kept Peak 126 (7.87, 7.87, 121.30 ppm): 2 diagonal assignments: * HN ARG+ 54 - HN ARG+ 54 (0.89) kept HN ASP- 62 - HN ASP- 62 (0.11) kept Peak 127 (8.09, 8.09, 121.65 ppm): 2 diagonal assignments: * HN LEU 80 - HN LEU 80 (0.89) kept HN ALA 34 - HN ALA 34 (0.68) kept Peak 129 (7.85, 7.85, 118.81 ppm): 2 diagonal assignments: * HN LEU 31 - HN LEU 31 (0.93) kept HN PHE 55 - HN PHE 55 (0.26) kept Peak 130 (8.27, 8.27, 122.56 ppm): 1 diagonal assignment: * HN VAL 18 - HN VAL 18 (0.93) kept Peak 131 (8.20, 8.20, 120.98 ppm): 3 diagonal assignments: * HN GLU- 15 - HN GLU- 15 (1.00) kept HN PHE 60 - HN PHE 60 (0.23) kept HN THR 118 - HN THR 118 (0.07) kept Peak 134 (9.57, 9.57, 121.38 ppm): 1 diagonal assignment: * HN GLY 51 - HN GLY 51 (1.00) kept Peak 268 (8.43, 8.43, 117.70 ppm): 1 diagonal assignment: * HN ASP- 113 - HN ASP- 113 (0.85) kept Peak 269 (4.29, 8.48, 122.27 ppm): 12 chemical-shift based assignments, quality = 0.943, support = 3.36, residual support = 43.4: O HA MET 11 - HN MET 11 2.81 +/- 0.16 97.456% * 66.0530% (0.95 3.37 43.74) = 98.786% kept HA ALA 12 - HN MET 11 5.33 +/- 0.42 2.509% * 31.5158% (0.73 2.10 12.16) = 1.213% kept HA GLU- 14 - HN MET 11 11.20 +/- 1.08 0.033% * 0.2511% (0.61 0.02 0.02) = 0.000% HA THR 39 - HN MET 11 21.19 +/- 3.86 0.001% * 0.1278% (0.31 0.02 0.02) = 0.000% HA ASP- 44 - HN MET 11 27.54 +/- 2.66 0.000% * 0.3822% (0.92 0.02 0.02) = 0.000% HA ILE 103 - HN MET 11 30.76 +/- 3.66 0.000% * 0.3164% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HN MET 11 29.70 +/- 4.34 0.000% * 0.1554% (0.38 0.02 0.02) = 0.000% HB THR 77 - HN MET 11 33.47 +/- 3.73 0.000% * 0.3592% (0.87 0.02 0.02) = 0.000% HA ASP- 86 - HN MET 11 33.99 +/- 4.44 0.000% * 0.2844% (0.69 0.02 0.02) = 0.000% HA SER 85 - HN MET 11 35.76 +/- 4.09 0.000% * 0.3592% (0.87 0.02 0.02) = 0.000% HA LEU 104 - HN MET 11 32.70 +/- 3.56 0.000% * 0.1032% (0.25 0.02 0.02) = 0.000% HA1 GLY 51 - HN MET 11 36.96 +/- 3.29 0.000% * 0.0922% (0.22 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 270 (4.31, 8.37, 125.10 ppm): 9 chemical-shift based assignments, quality = 0.546, support = 2.86, residual support = 12.2: O HA ALA 12 - HN ALA 12 2.69 +/- 0.28 46.791% * 58.8701% (0.71 2.38 12.32) = 57.033% kept O HA MET 11 - HN ALA 12 2.62 +/- 0.08 53.097% * 39.0824% (0.32 3.49 12.16) = 42.966% kept HA GLU- 14 - HN ALA 12 8.00 +/- 0.93 0.112% * 0.4980% (0.72 0.02 0.02) = 0.001% HA ASP- 44 - HN ALA 12 24.91 +/- 2.61 0.000% * 0.2052% (0.30 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 12 30.52 +/- 3.40 0.000% * 0.3814% (0.55 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 12 32.44 +/- 3.81 0.000% * 0.4980% (0.72 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 12 28.70 +/- 3.45 0.000% * 0.1245% (0.18 0.02 0.02) = 0.000% HB THR 77 - HN ALA 12 31.32 +/- 3.29 0.000% * 0.1702% (0.25 0.02 0.02) = 0.000% HA SER 85 - HN ALA 12 33.98 +/- 3.51 0.000% * 0.1702% (0.25 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 271 (4.33, 8.24, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.137, support = 1.71, residual support = 5.18: O HA ALA 12 - HN SER 13 2.42 +/- 0.21 98.487% * 39.0218% (0.14 1.71 5.15) = 97.934% kept HA GLU- 14 - HN SER 13 5.03 +/- 0.41 1.512% * 53.6124% (0.20 1.61 6.66) = 2.066% kept HA PHE 59 - HN SER 13 23.82 +/- 1.13 0.000% * 1.7722% (0.53 0.02 0.02) = 0.000% HA TRP 87 - HN SER 13 30.14 +/- 2.00 0.000% * 3.3017% (0.98 0.02 0.02) = 0.000% HA LEU 104 - HN SER 13 28.64 +/- 2.17 0.000% * 1.7722% (0.53 0.02 0.02) = 0.000% HA ASP- 86 - HN SER 13 30.58 +/- 2.32 0.000% * 0.5197% (0.15 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 272 (3.87, 8.24, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 2.06, residual support = 7.67: O QB SER 13 - HN SER 13 2.87 +/- 0.39 99.984% * 95.3844% (0.87 2.06 7.67) = 100.000% kept HB3 SER 37 - HN SER 13 14.97 +/- 2.74 0.009% * 1.0472% (0.98 0.02 0.02) = 0.000% HB THR 39 - HN SER 13 15.65 +/- 2.44 0.006% * 0.9582% (0.90 0.02 0.02) = 0.000% HB THR 118 - HN SER 13 29.09 +/- 1.36 0.000% * 0.9582% (0.90 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 13 27.80 +/- 2.75 0.000% * 0.6049% (0.57 0.02 0.02) = 0.000% HA ILE 89 - HN SER 13 30.40 +/- 1.83 0.000% * 1.0472% (0.98 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 273 (4.43, 8.27, 122.56 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 5.47, residual support = 51.2: O HA GLN 17 - HN VAL 18 2.57 +/- 0.04 99.687% * 98.3716% (0.81 5.47 51.18) = 100.000% kept HA GLU- 15 - HN VAL 18 7.02 +/- 0.09 0.243% * 0.1073% (0.24 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 18 9.48 +/- 0.69 0.044% * 0.0958% (0.21 0.02 0.02) = 0.000% HA VAL 42 - HN VAL 18 12.43 +/- 0.65 0.008% * 0.3974% (0.89 0.02 0.02) = 0.000% HA THR 46 - HN VAL 18 14.00 +/- 0.52 0.004% * 0.3290% (0.74 0.02 0.02) = 0.000% HA SER 13 - HN VAL 18 12.72 +/- 1.48 0.012% * 0.1073% (0.24 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 18 16.40 +/- 1.43 0.002% * 0.1468% (0.33 0.02 0.02) = 0.000% HA SER 37 - HN VAL 18 18.99 +/- 0.78 0.001% * 0.3596% (0.81 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 18 20.81 +/- 1.51 0.000% * 0.0852% (0.19 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 274 (4.02, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.362, support = 5.76, residual support = 77.0: O HA VAL 18 - HN VAL 18 2.88 +/- 0.01 99.362% * 96.1977% (0.36 5.76 76.97) = 99.997% kept HA1 GLY 16 - HN VAL 18 6.74 +/- 0.07 0.603% * 0.3992% (0.43 0.02 0.02) = 0.003% HA VAL 70 - HN VAL 18 11.56 +/- 0.60 0.025% * 0.7724% (0.84 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 18 16.46 +/- 0.58 0.003% * 0.7724% (0.84 0.02 0.02) = 0.000% HB2 SER 37 - HN VAL 18 16.62 +/- 0.82 0.003% * 0.7131% (0.77 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 18 17.03 +/- 0.67 0.002% * 0.5042% (0.55 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 18 17.85 +/- 0.46 0.002% * 0.3661% (0.40 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 18 22.96 +/- 0.91 0.000% * 0.2749% (0.30 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 275 (4.41, 8.32, 122.30 ppm): 10 chemical-shift based assignments, quality = 0.666, support = 2.08, residual support = 6.59: O HA SER 13 - HN GLU- 14 2.41 +/- 0.13 98.934% * 50.4092% (0.67 2.10 6.66) = 99.030% kept HA GLU- 15 - HN GLU- 14 5.23 +/- 0.46 1.033% * 47.3031% (0.67 1.98 1.40) = 0.970% HA GLN 17 - HN GLU- 14 9.95 +/- 0.97 0.029% * 0.3604% (0.51 0.02 0.02) = 0.000% HA SER 37 - HN GLU- 14 15.58 +/- 2.32 0.002% * 0.3604% (0.51 0.02 0.02) = 0.000% HA LEU 40 - HN GLU- 14 18.03 +/- 1.89 0.001% * 0.4146% (0.58 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 14 19.98 +/- 1.12 0.000% * 0.4695% (0.66 0.02 0.02) = 0.000% HA VAL 42 - HN GLU- 14 18.50 +/- 1.47 0.001% * 0.0982% (0.14 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 14 23.41 +/- 1.53 0.000% * 0.3974% (0.56 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 14 22.41 +/- 1.37 0.000% * 0.1105% (0.16 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 14 24.47 +/- 1.17 0.000% * 0.0766% (0.11 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 276 (7.72, 8.66, 110.73 ppm): 6 chemical-shift based assignments, quality = 0.132, support = 4.33, residual support = 18.4: HN GLN 17 - HN GLY 16 2.40 +/- 0.08 99.986% * 88.7219% (0.13 4.33 18.43) = 100.000% kept HN ALA 61 - HN GLY 16 12.29 +/- 0.49 0.006% * 3.0045% (0.97 0.02 0.02) = 0.000% HN THR 39 - HN GLY 16 12.34 +/- 1.43 0.008% * 0.4677% (0.15 0.02 0.02) = 0.000% HN TRP 27 - HN GLY 16 16.49 +/- 0.90 0.001% * 2.0822% (0.67 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLY 16 21.77 +/- 1.20 0.000% * 2.7983% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HN GLY 16 25.55 +/- 1.00 0.000% * 2.9254% (0.94 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 277 (8.66, 7.69, 115.83 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 4.33, residual support = 18.4: T HN GLY 16 - HN GLN 17 2.40 +/- 0.08 100.000% * 99.8536% (1.00 10.00 4.33 18.43) = 100.000% kept HN SER 117 - HN GLN 17 21.54 +/- 0.58 0.000% * 0.0898% (0.90 1.00 0.02 0.02) = 0.000% HN SER 82 - HN GLN 17 23.66 +/- 0.69 0.000% * 0.0567% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 278 (4.42, 8.66, 110.73 ppm): 9 chemical-shift based assignments, quality = 0.501, support = 2.64, residual support = 8.25: O HA GLU- 15 - HN GLY 16 2.63 +/- 0.13 97.430% * 30.1529% (0.47 2.62 7.67) = 94.614% kept HA GLN 17 - HN GLY 16 4.88 +/- 0.09 2.461% * 67.9394% (0.97 2.90 18.43) = 5.385% kept HA SER 13 - HN GLY 16 8.80 +/- 0.62 0.082% * 0.2298% (0.47 0.02 0.02) = 0.001% HA SER 37 - HN GLY 16 13.90 +/- 1.30 0.006% * 0.4679% (0.97 0.02 0.02) = 0.000% HA VAL 42 - HN GLY 16 13.19 +/- 1.23 0.008% * 0.3243% (0.67 0.02 0.02) = 0.000% HA LEU 40 - HN GLY 16 13.02 +/- 1.50 0.009% * 0.1457% (0.30 0.02 0.02) = 0.000% HA PRO 58 - HN GLY 16 14.56 +/- 0.45 0.004% * 0.2116% (0.44 0.02 0.02) = 0.000% HA THR 46 - HN GLY 16 19.53 +/- 0.70 0.001% * 0.4556% (0.94 0.02 0.02) = 0.000% HA PHE 55 - HN GLY 16 21.96 +/- 1.26 0.000% * 0.0728% (0.15 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 279 (4.00, 8.66, 110.73 ppm): 10 chemical-shift based assignments, quality = 0.834, support = 0.0198, residual support = 0.0198: HA VAL 18 - HN GLY 16 6.54 +/- 0.13 75.548% * 12.6997% (0.90 0.02 0.02) = 85.729% kept HA VAL 70 - HN GLY 16 8.58 +/- 1.56 22.354% * 6.1679% (0.44 0.02 0.02) = 12.320% kept HA LYS+ 33 - HN GLY 16 13.14 +/- 1.18 1.244% * 10.5138% (0.75 0.02 0.02) = 1.168% kept HA GLU- 29 - HN GLY 16 16.30 +/- 1.03 0.319% * 12.3380% (0.87 0.02 0.02) = 0.352% HA GLN 32 - HN GLY 16 16.48 +/- 1.27 0.304% * 9.4500% (0.67 0.02 0.02) = 0.257% HA GLN 116 - HN GLY 16 19.21 +/- 0.84 0.119% * 6.1679% (0.44 0.02 0.02) = 0.065% HA SER 48 - HN GLY 16 22.68 +/- 0.94 0.045% * 12.6997% (0.90 0.02 0.02) = 0.051% HB2 SER 82 - HN GLY 16 25.39 +/- 1.00 0.022% * 13.2768% (0.94 0.02 0.02) = 0.026% HD2 PRO 52 - HN GLY 16 24.14 +/- 0.69 0.030% * 6.6964% (0.47 0.02 0.02) = 0.018% HA ALA 88 - HN GLY 16 27.17 +/- 0.99 0.014% * 9.9899% (0.71 0.02 0.02) = 0.013% Distance limit 3.34 A violated in 20 structures by 2.87 A, eliminated. Peak unassigned. Peak 280 (4.42, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.931, support = 4.92, residual support = 73.8: O HA GLN 17 - HN GLN 17 2.88 +/- 0.01 59.501% * 82.2848% (0.99 5.29 83.71) = 88.046% kept HA GLU- 15 - HN GLN 17 3.07 +/- 0.05 40.415% * 16.4478% (0.49 2.15 0.74) = 11.954% kept HA SER 13 - HN GLN 17 9.41 +/- 0.80 0.059% * 0.1527% (0.49 0.02 0.02) = 0.000% HA VAL 42 - HN GLN 17 13.01 +/- 0.83 0.008% * 0.2154% (0.69 0.02 0.02) = 0.000% HA PRO 58 - HN GLN 17 12.91 +/- 0.48 0.008% * 0.1406% (0.45 0.02 0.02) = 0.000% HA SER 37 - HN GLN 17 15.76 +/- 1.04 0.002% * 0.3109% (0.99 0.02 0.02) = 0.000% HA LEU 40 - HN GLN 17 14.02 +/- 1.05 0.005% * 0.0968% (0.31 0.02 0.02) = 0.000% HA THR 46 - HN GLN 17 17.71 +/- 0.50 0.001% * 0.3027% (0.97 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 17 20.21 +/- 1.31 0.001% * 0.0484% (0.15 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 281 (7.45, 6.81, 112.50 ppm): 8 chemical-shift based assignments, quality = 0.699, support = 1.0, residual support = 83.7: O T HE21 GLN 17 - HE22 GLN 17 1.73 +/- 0.00 100.000% * 98.2610% (0.70 10.00 1.00 83.71) = 100.000% kept T HE21 GLN 17 - HE22 GLN 32 22.74 +/- 2.26 0.000% * 1.1303% (0.40 10.00 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 17 22.51 +/- 1.13 0.000% * 0.1876% (0.67 1.00 0.02 0.02) = 0.000% HN LEU 123 - HE22 GLN 17 22.26 +/- 0.85 0.000% * 0.1720% (0.61 1.00 0.02 0.02) = 0.000% HN LEU 123 - HE22 GLN 32 27.96 +/- 1.19 0.000% * 0.0989% (0.35 1.00 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 17 22.85 +/- 0.62 0.000% * 0.0268% (0.10 1.00 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 32 29.28 +/- 1.46 0.000% * 0.1079% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 32 29.96 +/- 0.91 0.000% * 0.0154% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 282 (6.82, 7.45, 112.50 ppm): 5 chemical-shift based assignments, quality = 0.633, support = 1.0, residual support = 83.7: O HE22 GLN 17 - HE21 GLN 17 1.73 +/- 0.00 100.000% * 95.1713% (0.63 1.00 83.71) = 100.000% kept HD2 HIS 122 - HE21 GLN 17 19.21 +/- 1.39 0.000% * 1.4579% (0.48 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 17 22.37 +/- 1.74 0.000% * 1.5412% (0.51 0.02 0.02) = 0.000% HE22 GLN 32 - HE21 GLN 17 22.74 +/- 2.26 0.000% * 1.0331% (0.34 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 17 28.81 +/- 3.03 0.000% * 0.7966% (0.26 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 284 (4.01, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.323, support = 3.57, residual support = 26.2: O HA1 GLY 16 - HN GLN 17 3.22 +/- 0.04 90.987% * 23.0126% (0.22 3.48 18.43) = 76.234% kept HA VAL 18 - HN GLN 17 4.76 +/- 0.04 8.805% * 74.1191% (0.65 3.86 51.18) = 23.762% kept HA VAL 70 - HN GLN 17 9.71 +/- 1.15 0.165% * 0.5922% (1.00 0.02 0.02) = 0.004% HB2 SER 37 - HN GLN 17 13.35 +/- 1.04 0.021% * 0.3123% (0.53 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLN 17 14.38 +/- 0.92 0.013% * 0.4958% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 17 16.58 +/- 0.76 0.005% * 0.4077% (0.69 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 17 18.52 +/- 0.59 0.003% * 0.5922% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN GLN 17 20.57 +/- 0.97 0.001% * 0.1321% (0.22 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 17 24.48 +/- 0.84 0.000% * 0.3360% (0.57 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.05 A, kept. Peak 288 (5.57, 8.93, 131.32 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 2.0, residual support = 4.72: HA LEU 73 - HN ILE 19 2.28 +/- 0.26 100.000% *100.0000% (0.87 2.00 4.72) = 100.000% kept Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 289 (4.01, 8.93, 131.32 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 4.43, residual support = 19.6: O HA VAL 18 - HN ILE 19 2.23 +/- 0.04 99.952% * 96.5900% (0.65 4.43 19.62) = 100.000% kept HA VAL 70 - HN ILE 19 10.41 +/- 0.27 0.010% * 0.6730% (1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HN ILE 19 8.58 +/- 0.33 0.031% * 0.1502% (0.22 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 19 13.75 +/- 0.77 0.002% * 0.5634% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 19 13.59 +/- 0.55 0.002% * 0.4633% (0.69 0.02 0.02) = 0.000% HB2 SER 37 - HN ILE 19 14.64 +/- 0.80 0.001% * 0.3549% (0.53 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 19 17.73 +/- 0.54 0.000% * 0.6730% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN ILE 19 15.92 +/- 0.77 0.001% * 0.1502% (0.22 0.02 0.02) = 0.000% HB2 SER 82 - HN ILE 19 18.98 +/- 0.81 0.000% * 0.3819% (0.57 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 290 (4.17, 8.93, 131.32 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 5.84, residual support = 127.9: O HA ILE 19 - HN ILE 19 2.92 +/- 0.02 99.964% * 99.0038% (0.87 5.84 127.93) = 100.000% kept HA THR 26 - HN ILE 19 11.81 +/- 0.61 0.024% * 0.2057% (0.53 0.02 0.02) = 0.000% HA CYS 53 - HN ILE 19 15.09 +/- 0.97 0.006% * 0.3902% (1.00 0.02 0.02) = 0.000% HA GLU- 25 - HN ILE 19 15.24 +/- 0.40 0.005% * 0.2530% (0.65 0.02 0.02) = 0.000% HA SER 82 - HN ILE 19 19.68 +/- 0.41 0.001% * 0.0603% (0.15 0.02 0.02) = 0.000% HA GLU- 114 - HN ILE 19 21.32 +/- 0.63 0.001% * 0.0871% (0.22 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 291 (4.17, 8.71, 131.46 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.1, residual support = 19.7: O HA ILE 19 - HN ALA 20 2.26 +/- 0.06 99.988% * 98.9778% (0.97 5.10 19.70) = 100.000% kept HA THR 26 - HN ALA 20 10.74 +/- 0.35 0.009% * 0.1510% (0.38 0.02 0.02) = 0.000% HA GLU- 25 - HN ALA 20 14.29 +/- 0.26 0.002% * 0.3221% (0.80 0.02 0.02) = 0.000% HA CYS 53 - HN ALA 20 15.74 +/- 0.90 0.001% * 0.3943% (0.98 0.02 0.02) = 0.000% HA SER 82 - HN ALA 20 18.91 +/- 0.54 0.000% * 0.1003% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 20 24.38 +/- 0.60 0.000% * 0.0544% (0.14 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 292 (4.63, 8.71, 131.46 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 3.01, residual support = 14.8: O HA ALA 20 - HN ALA 20 2.91 +/- 0.03 99.956% * 99.6395% (0.97 3.01 14.84) = 100.000% kept HA LEU 71 - HN ALA 20 10.60 +/- 0.27 0.044% * 0.3605% (0.53 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 293 (8.46, 7.93, 121.01 ppm): 10 chemical-shift based assignments, quality = 0.764, support = 3.05, residual support = 8.55: T HN LYS+ 74 - HN CYS 21 2.46 +/- 0.30 99.858% * 99.2410% (0.76 10.00 3.05 8.55) = 100.000% kept HN THR 46 - HN CYS 21 8.03 +/- 0.32 0.104% * 0.1299% (1.00 1.00 0.02 0.02) = 0.000% HN LYS+ 112 - HN ILE 119 9.71 +/- 0.19 0.033% * 0.0102% (0.08 1.00 0.02 0.02) = 0.000% T HN LYS+ 74 - HN ILE 119 17.25 +/- 0.51 0.001% * 0.3136% (0.24 10.00 0.02 0.02) = 0.000% HN MET 92 - HN CYS 21 16.19 +/- 0.46 0.002% * 0.1228% (0.95 1.00 0.02 0.02) = 0.000% HN THR 46 - HN ILE 119 16.92 +/- 0.56 0.001% * 0.0410% (0.32 1.00 0.02 0.02) = 0.000% HN MET 11 - HN CYS 21 21.47 +/- 3.20 0.001% * 0.0534% (0.41 1.00 0.02 0.02) = 0.000% HN MET 92 - HN ILE 119 18.39 +/- 0.54 0.001% * 0.0388% (0.30 1.00 0.02 0.02) = 0.000% HN LYS+ 112 - HN CYS 21 21.75 +/- 0.51 0.000% * 0.0324% (0.25 1.00 0.02 0.02) = 0.000% HN MET 11 - HN ILE 119 32.75 +/- 1.99 0.000% * 0.0169% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 294 (4.62, 7.93, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.86, residual support = 15.9: O HA ALA 20 - HN CYS 21 2.21 +/- 0.01 99.991% * 99.2362% (0.95 2.86 15.90) = 100.000% kept HA LEU 71 - HN CYS 21 10.76 +/- 0.25 0.008% * 0.1634% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 119 19.14 +/- 0.61 0.000% * 0.2194% (0.30 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 21 19.82 +/- 0.54 0.000% * 0.2503% (0.34 0.02 0.02) = 0.000% HA LEU 71 - HN ILE 119 15.45 +/- 0.65 0.001% * 0.0516% (0.07 0.02 0.02) = 0.000% HA LYS+ 102 - HN ILE 119 17.30 +/- 0.28 0.000% * 0.0791% (0.11 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 295 (4.22, 7.86, 120.86 ppm): 4 chemical-shift based assignments, quality = 0.832, support = 3.84, residual support = 41.0: O HA ASP- 62 - HN ASP- 62 2.81 +/- 0.02 99.991% * 98.9885% (0.83 3.84 41.03) = 100.000% kept HA SER 117 - HN ASP- 62 13.43 +/- 0.41 0.009% * 0.3881% (0.63 0.02 0.02) = 0.000% HB THR 26 - HN ASP- 62 21.49 +/- 0.47 0.001% * 0.5298% (0.85 0.02 0.02) = 0.000% HA SER 82 - HN ASP- 62 25.29 +/- 0.39 0.000% * 0.0936% (0.15 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 296 (4.37, 7.86, 120.86 ppm): 7 chemical-shift based assignments, quality = 0.523, support = 1.5, residual support = 5.98: HA PHE 59 - HN ASP- 62 3.88 +/- 0.13 98.309% * 92.4913% (0.52 1.50 5.98) = 99.977% kept HA ILE 56 - HN ASP- 62 7.87 +/- 0.42 1.518% * 1.2332% (0.52 0.02 0.02) = 0.021% HA LEU 123 - HN ASP- 62 12.18 +/- 0.51 0.108% * 0.9897% (0.42 0.02 0.02) = 0.001% HA ASP- 113 - HN ASP- 62 14.07 +/- 0.69 0.047% * 2.0287% (0.86 0.02 0.02) = 0.001% HA LYS+ 99 - HN ASP- 62 17.62 +/- 0.44 0.012% * 1.6281% (0.69 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 62 22.32 +/- 0.35 0.003% * 1.3153% (0.56 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 62 21.30 +/- 0.35 0.004% * 0.3137% (0.13 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.19 A, kept. Peak 297 (7.32, 9.10, 120.75 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 3.4, residual support = 23.4: HN THR 23 - HN HIS 22 2.16 +/- 0.26 99.926% * 97.3256% (0.69 3.40 23.44) = 99.999% kept HE3 TRP 27 - HN HIS 22 7.79 +/- 0.43 0.060% * 0.8325% (1.00 0.02 0.02) = 0.001% HN LYS+ 81 - HN HIS 22 10.42 +/- 0.59 0.013% * 0.1461% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN HIS 22 14.53 +/- 0.63 0.001% * 0.6058% (0.73 0.02 0.02) = 0.000% QD PHE 55 - HN HIS 22 21.44 +/- 0.87 0.000% * 0.8325% (1.00 0.02 0.02) = 0.000% HN LEU 67 - HN HIS 22 19.75 +/- 0.48 0.000% * 0.2575% (0.31 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 298 (4.62, 9.10, 120.75 ppm): 3 chemical-shift based assignments, quality = 0.945, support = 0.02, residual support = 5.34: HA ALA 20 - HN HIS 22 5.86 +/- 0.26 99.388% * 62.6587% (0.95 0.02 5.35) = 99.851% kept HA LEU 71 - HN HIS 22 13.91 +/- 0.29 0.575% * 14.7469% (0.22 0.02 0.02) = 0.136% HA LYS+ 102 - HN HIS 22 21.90 +/- 0.52 0.037% * 22.5944% (0.34 0.02 0.02) = 0.014% Distance limit 3.72 A violated in 20 structures by 2.14 A, eliminated. Peak unassigned. Peak 299 (8.11, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.683, support = 3.81, residual support = 14.0: T HN THR 26 - HN THR 23 4.38 +/- 0.12 84.550% * 94.5102% (0.69 10.00 3.82 14.09) = 98.976% kept HN LEU 80 - HN THR 23 5.94 +/- 0.53 15.365% * 5.3776% (0.34 1.00 2.29 9.28) = 1.023% kept HN ALA 34 - HN THR 23 14.29 +/- 0.20 0.071% * 0.0343% (0.25 1.00 0.02 0.02) = 0.000% HN CYS 53 - HN THR 23 18.83 +/- 0.63 0.014% * 0.0779% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.09 A, kept. Peak 300 (9.10, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.4, residual support = 23.4: T HN HIS 22 - HN THR 23 2.16 +/- 0.26 99.828% * 99.9047% (0.99 10.00 3.40 23.44) = 100.000% kept HN ASP- 76 - HN THR 23 6.69 +/- 0.44 0.172% * 0.0953% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 301 (8.78, 9.21, 123.27 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 7.47, residual support = 38.7: T HN GLU- 25 - HN VAL 24 2.67 +/- 0.12 99.182% * 99.8571% (0.98 10.00 7.47 38.70) = 100.000% kept HN ASN 28 - HN VAL 24 5.98 +/- 0.09 0.808% * 0.0419% (0.41 1.00 0.02 12.53) = 0.000% HN ASP- 44 - HN VAL 24 12.59 +/- 0.53 0.010% * 0.1010% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 302 (9.21, 8.78, 120.28 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 7.47, residual support = 38.7: T HN VAL 24 - HN GLU- 25 2.67 +/- 0.12 100.000% *100.0000% (1.00 10.00 7.47 38.70) = 100.000% kept Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 303 (8.12, 8.78, 120.28 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 5.42, residual support = 28.1: T HN THR 26 - HN GLU- 25 2.92 +/- 0.04 99.998% * 99.9840% (0.97 10.00 5.42 28.13) = 100.000% kept HN LEU 71 - HN GLU- 25 17.94 +/- 0.49 0.002% * 0.0160% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 304 (8.78, 8.12, 116.43 ppm): 3 chemical-shift based assignments, quality = 0.974, support = 5.39, residual support = 28.0: T HN GLU- 25 - HN THR 26 2.92 +/- 0.04 91.734% * 93.4506% (0.98 10.00 5.42 28.13) = 99.382% kept HN ASN 28 - HN THR 26 4.37 +/- 0.13 8.254% * 6.4550% (0.41 1.00 3.29 0.14) = 0.618% HN ASP- 44 - HN THR 26 12.98 +/- 0.48 0.012% * 0.0945% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 305 (7.74, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.44, residual support = 22.2: HN TRP 27 - HN THR 26 2.62 +/- 0.05 99.987% * 98.4500% (0.99 4.44 22.20) = 100.000% kept HD1 TRP 87 - HN THR 26 13.49 +/- 0.37 0.005% * 0.2714% (0.61 0.02 0.02) = 0.000% HN THR 39 - HN THR 26 17.54 +/- 0.24 0.001% * 0.2894% (0.65 0.02 0.02) = 0.000% HN GLU- 36 - HN THR 26 15.12 +/- 0.17 0.003% * 0.1116% (0.25 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 26 16.31 +/- 0.46 0.002% * 0.1679% (0.38 0.02 0.02) = 0.000% HN ALA 91 - HN THR 26 19.83 +/- 1.07 0.001% * 0.3419% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HN THR 26 20.63 +/- 0.47 0.000% * 0.3073% (0.69 0.02 0.02) = 0.000% HN LYS+ 102 - HN THR 26 19.73 +/- 1.30 0.001% * 0.0605% (0.14 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 306 (7.34, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.957, support = 3.81, residual support = 14.2: HN THR 23 - HN THR 26 4.38 +/- 0.12 94.055% * 69.4097% (0.97 3.82 14.09) = 98.236% kept HE3 TRP 27 - HN THR 26 7.44 +/- 0.12 4.000% * 29.2266% (0.49 3.19 22.20) = 1.759% kept HD2 HIS 22 - HN THR 26 8.63 +/- 0.75 1.831% * 0.1686% (0.45 0.02 0.02) = 0.005% QE PHE 95 - HN THR 26 17.74 +/- 0.62 0.022% * 0.3558% (0.95 0.02 0.02) = 0.000% HD21 ASN 35 - HN THR 26 14.57 +/- 0.86 0.076% * 0.0509% (0.14 0.02 0.02) = 0.000% HN LEU 67 - HN THR 26 22.15 +/- 0.62 0.006% * 0.3472% (0.92 0.02 0.02) = 0.000% HD1 TRP 49 - HN THR 26 21.24 +/- 0.47 0.007% * 0.2282% (0.61 0.02 0.02) = 0.000% QD PHE 55 - HN THR 26 25.18 +/- 0.76 0.003% * 0.2130% (0.57 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.12 A, kept. Peak 307 (7.32, 7.73, 123.24 ppm): 12 chemical-shift based assignments, quality = 0.828, support = 4.15, residual support = 45.8: HN THR 23 - HN TRP 27 4.09 +/- 0.15 74.117% * 28.7875% (0.69 3.16 1.97) = 54.680% kept HE3 TRP 27 - HN TRP 27 4.91 +/- 0.11 25.083% * 70.5004% (1.00 5.34 98.60) = 45.319% kept HN LYS+ 81 - HN TRP 27 10.57 +/- 0.45 0.256% * 0.0464% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN ALA 91 10.88 +/- 0.64 0.226% * 0.0238% (0.09 0.02 0.02) = 0.000% QE PHE 95 - HN TRP 27 15.66 +/- 0.61 0.025% * 0.1923% (0.73 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 91 13.72 +/- 1.08 0.057% * 0.0327% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 91 11.39 +/- 1.08 0.190% * 0.0057% (0.02 0.02 0.02) = 0.000% HE3 TRP 27 - HN ALA 91 16.22 +/- 0.78 0.020% * 0.0327% (0.12 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 27 23.31 +/- 0.71 0.002% * 0.2643% (1.00 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 27 20.15 +/- 0.56 0.005% * 0.0818% (0.31 0.02 0.02) = 0.000% HN THR 23 - HN ALA 91 16.97 +/- 1.23 0.016% * 0.0225% (0.08 0.02 0.02) = 0.000% HN LEU 67 - HN ALA 91 23.67 +/- 0.62 0.002% * 0.0101% (0.04 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.04 A, kept. Peak 308 (8.12, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.44, residual support = 22.2: T HN THR 26 - HN TRP 27 2.62 +/- 0.05 99.995% * 99.8587% (0.97 10.00 4.44 22.20) = 100.000% kept T HN THR 26 - HN ALA 91 19.83 +/- 1.07 0.001% * 0.1234% (0.12 10.00 0.02 0.02) = 0.000% HN LEU 71 - HN TRP 27 14.13 +/- 0.50 0.004% * 0.0160% (0.15 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN ALA 91 21.26 +/- 0.54 0.000% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 309 (8.62, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.117, support = 6.75, residual support = 32.6: T HN GLN 90 - HN ALA 91 2.31 +/- 0.46 99.766% * 91.0962% (0.12 10.00 6.75 32.58) = 100.000% kept T HN GLN 90 - HN TRP 27 15.81 +/- 1.50 0.003% * 7.3725% (0.95 10.00 0.02 0.02) = 0.000% HN GLY 109 - HN ALA 91 7.09 +/- 1.27 0.191% * 0.0507% (0.07 1.00 0.02 0.02) = 0.000% HN SER 82 - HN TRP 27 10.36 +/- 0.64 0.022% * 0.1735% (0.22 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 17.78 +/- 0.69 0.001% * 0.7794% (1.00 1.00 0.02 0.02) = 0.000% HN SER 82 - HN ALA 91 11.76 +/- 0.94 0.016% * 0.0214% (0.03 1.00 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 20.95 +/- 0.55 0.000% * 0.4100% (0.53 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 18.11 +/- 0.58 0.001% * 0.0963% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 310 (8.80, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.91, residual support = 46.5: T HN ASN 28 - HN TRP 27 2.74 +/- 0.07 90.261% * 99.7328% (0.99 10.00 4.91 46.48) = 99.996% kept HN GLU- 25 - HN TRP 27 3.97 +/- 0.08 9.697% * 0.0378% (0.38 1.00 0.02 0.24) = 0.004% HN ASP- 44 - HN TRP 27 10.59 +/- 0.47 0.028% * 0.0414% (0.41 1.00 0.02 0.02) = 0.000% T HN ASN 28 - HN ALA 91 18.36 +/- 0.84 0.001% * 0.1232% (0.12 10.00 0.02 0.02) = 0.000% HN ASP- 44 - HN ALA 91 12.45 +/- 0.62 0.011% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN TRP 27 19.64 +/- 0.51 0.001% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% HN GLU- 25 - HN ALA 91 18.80 +/- 1.06 0.001% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN ALA 91 25.93 +/- 0.59 0.000% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 311 (7.18, 10.20, 129.00 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 2.0, residual support = 98.6: O HD1 TRP 27 - HE1 TRP 27 2.64 +/- 0.00 99.906% * 96.5364% (0.76 2.00 98.60) = 99.999% kept HE21 GLN 30 - HE1 TRP 27 9.33 +/- 1.62 0.091% * 1.2549% (0.99 0.02 0.02) = 0.001% QD PHE 59 - HE1 TRP 27 15.66 +/- 1.25 0.003% * 0.9676% (0.76 0.02 0.02) = 0.000% HH2 TRP 49 - HE1 TRP 27 23.55 +/- 0.51 0.000% * 1.2411% (0.98 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 312 (6.73, 10.20, 129.00 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 1.2, residual support = 98.6: O HZ2 TRP 27 - HE1 TRP 27 2.85 +/- 0.00 99.997% * 98.2229% (0.45 1.20 98.60) = 100.000% kept HZ PHE 72 - HE1 TRP 27 16.74 +/- 0.81 0.003% * 1.7771% (0.49 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 313 (8.30, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.974, support = 5.03, residual support = 30.0: HN GLU- 29 - HN ASN 28 2.61 +/- 0.09 93.176% * 65.5745% (0.98 5.10 30.87) = 96.343% kept HN GLN 30 - HN ASN 28 4.07 +/- 0.12 6.808% * 34.0684% (0.80 3.24 8.30) = 3.657% kept HN ASP- 86 - HN ASN 28 11.57 +/- 0.44 0.013% * 0.2276% (0.87 0.02 0.02) = 0.000% HN GLU- 14 - HN ASN 28 18.18 +/- 1.69 0.001% * 0.0584% (0.22 0.02 0.02) = 0.000% HN VAL 18 - HN ASN 28 16.89 +/- 0.32 0.001% * 0.0355% (0.14 0.02 0.02) = 0.000% HE1 HIS 122 - HN ASN 28 19.28 +/- 1.72 0.001% * 0.0355% (0.14 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 314 (7.74, 8.80, 115.33 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.91, residual support = 46.5: HN TRP 27 - HN ASN 28 2.74 +/- 0.07 99.940% * 98.5970% (0.99 4.91 46.48) = 100.000% kept HD1 TRP 87 - HN ASN 28 10.82 +/- 0.28 0.027% * 0.2456% (0.61 0.02 0.02) = 0.000% HE3 TRP 87 - HN ASN 28 12.64 +/- 0.42 0.010% * 0.1520% (0.38 0.02 0.02) = 0.000% HN GLU- 36 - HN ASN 28 12.25 +/- 0.19 0.013% * 0.1010% (0.25 0.02 0.02) = 0.000% HN THR 39 - HN ASN 28 14.54 +/- 0.21 0.004% * 0.2620% (0.65 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 28 18.36 +/- 0.84 0.001% * 0.3095% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HN ASN 28 19.65 +/- 0.40 0.001% * 0.2782% (0.69 0.02 0.02) = 0.000% HN LYS+ 102 - HN ASN 28 15.50 +/- 1.27 0.003% * 0.0548% (0.14 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 315 (7.17, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.415, support = 5.02, residual support = 46.1: HD1 TRP 27 - HN ASN 28 3.58 +/- 0.13 94.950% * 83.1257% (0.41 5.07 46.48) = 99.000% kept HE21 GLN 30 - HN ASN 28 7.34 +/- 1.80 5.043% * 15.8094% (0.76 0.52 8.30) = 1.000% kept QD PHE 59 - HN ASN 28 18.03 +/- 1.25 0.006% * 0.3281% (0.41 0.02 0.02) = 0.000% HH2 TRP 49 - HN ASN 28 26.47 +/- 0.42 0.001% * 0.7368% (0.92 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 317 (6.97, 7.61, 111.81 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 2.31, residual support = 92.1: O HD22 ASN 28 - HD21 ASN 28 1.73 +/- 0.00 100.000% * 99.6057% (0.98 2.31 92.09) = 100.000% kept QE PHE 72 - HD21 ASN 28 15.92 +/- 0.49 0.000% * 0.3943% (0.45 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 318 (4.18, 7.61, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 1.39, residual support = 4.05: HA GLU- 25 - HD21 ASN 28 4.40 +/- 0.05 98.810% * 96.8732% (1.00 1.39 4.05) = 99.990% kept HA SER 82 - HD21 ASN 28 9.45 +/- 0.67 1.107% * 0.7909% (0.57 0.02 0.02) = 0.009% HA ILE 19 - HD21 ASN 28 14.62 +/- 0.26 0.075% * 1.3215% (0.95 0.02 0.02) = 0.001% HA CYS 53 - HD21 ASN 28 21.12 +/- 0.71 0.008% * 1.0144% (0.73 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.25 A, kept. Peak 319 (4.14, 8.80, 115.33 ppm): 8 chemical-shift based assignments, quality = 0.829, support = 5.65, residual support = 89.1: O HA ASN 28 - HN ASN 28 2.77 +/- 0.02 94.408% * 63.3177% (0.84 5.70 92.09) = 96.797% kept HA THR 26 - HN ASN 28 4.48 +/- 0.21 5.566% * 35.5374% (0.65 4.13 0.14) = 3.203% kept HA1 GLY 101 - HN ASN 28 13.28 +/- 2.29 0.013% * 0.2652% (1.00 0.02 0.02) = 0.000% HA ALA 34 - HN ASN 28 12.32 +/- 0.18 0.012% * 0.2565% (0.97 0.02 0.02) = 0.000% HA LEU 115 - HN ASN 28 22.34 +/- 0.45 0.000% * 0.2306% (0.87 0.02 0.02) = 0.000% HA GLU- 114 - HN ASN 28 26.07 +/- 0.56 0.000% * 0.2514% (0.95 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASN 28 24.68 +/- 1.19 0.000% * 0.0820% (0.31 0.02 0.02) = 0.000% HA ALA 124 - HN ASN 28 28.34 +/- 1.09 0.000% * 0.0592% (0.22 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 320 (4.50, 7.73, 123.24 ppm): 10 chemical-shift based assignments, quality = 0.932, support = 4.73, residual support = 95.3: O HA TRP 27 - HN TRP 27 2.78 +/- 0.02 56.852% * 94.0271% (0.97 4.82 98.60) = 96.193% kept O HA ALA 91 - HN ALA 91 2.92 +/- 0.03 43.119% * 4.9063% (0.10 2.46 12.43) = 3.807% kept HA VAL 107 - HN ALA 91 11.56 +/- 1.14 0.014% * 0.0323% (0.08 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 12.35 +/- 0.65 0.008% * 0.0343% (0.08 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 19.51 +/- 0.73 0.000% * 0.3234% (0.80 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 21.23 +/- 0.40 0.000% * 0.2613% (0.65 0.02 0.02) = 0.000% HA LYS+ 111 - HN ALA 91 13.52 +/- 1.27 0.005% * 0.0099% (0.02 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 17.44 +/- 0.86 0.001% * 0.0482% (0.12 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 24.32 +/- 0.49 0.000% * 0.2774% (0.69 0.02 0.02) = 0.000% HA LYS+ 111 - HN TRP 27 26.29 +/- 0.47 0.000% * 0.0799% (0.20 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 321 (4.22, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.44, residual support = 22.2: HB THR 26 - HN TRP 27 3.25 +/- 0.12 99.891% * 99.0015% (0.99 4.44 22.20) = 100.000% kept HA SER 82 - HN TRP 27 12.03 +/- 0.66 0.041% * 0.0788% (0.18 0.02 0.02) = 0.000% HA SER 82 - HN ALA 91 11.40 +/- 0.84 0.062% * 0.0097% (0.02 0.02 0.02) = 0.000% HA ASP- 62 - HN TRP 27 22.02 +/- 0.35 0.001% * 0.4342% (0.97 0.02 0.02) = 0.000% HB THR 26 - HN ALA 91 20.05 +/- 1.15 0.002% * 0.0551% (0.12 0.02 0.02) = 0.000% HA SER 117 - HN TRP 27 27.63 +/- 0.46 0.000% * 0.3267% (0.73 0.02 0.02) = 0.000% HA SER 117 - HN ALA 91 20.53 +/- 1.07 0.002% * 0.0404% (0.09 0.02 0.02) = 0.000% HA ASP- 62 - HN ALA 91 22.15 +/- 0.65 0.001% * 0.0536% (0.12 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.04 A, kept. Peak 322 (4.77, 8.12, 116.43 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.02, residual support = 0.02: HA ASP- 105 - HN THR 26 23.49 +/- 0.39 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.18 A violated in 20 structures by 19.30 A, eliminated. Peak unassigned. Peak 323 (4.20, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.2, support = 4.29, residual support = 34.5: O HB THR 26 - HN THR 26 1.98 +/- 0.07 97.368% * 17.5665% (0.15 4.16 35.33) = 88.873% kept O HA GLU- 25 - HN THR 26 3.63 +/- 0.00 2.629% * 81.4482% (0.57 5.26 28.13) = 11.127% kept HA SER 82 - HN THR 26 12.97 +/- 0.68 0.001% * 0.5457% (1.00 0.02 0.02) = 0.000% HA ILE 19 - HN THR 26 12.22 +/- 0.42 0.002% * 0.1865% (0.34 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 26 23.98 +/- 0.42 0.000% * 0.1688% (0.31 0.02 0.02) = 0.000% HA CYS 53 - HN THR 26 22.27 +/- 0.75 0.000% * 0.0844% (0.15 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 324 (4.82, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.744, support = 2.7, residual support = 6.17: HB THR 23 - HN GLU- 25 3.24 +/- 0.50 78.022% * 22.5048% (0.53 1.93 6.17) = 52.039% kept HA THR 23 - HN GLU- 25 4.14 +/- 0.15 21.110% * 76.6487% (0.98 3.53 6.17) = 47.953% kept HA LEU 80 - HN GLU- 25 7.04 +/- 0.46 0.857% * 0.3043% (0.69 0.02 0.02) = 0.008% HA ASP- 78 - HN GLU- 25 14.51 +/- 0.40 0.011% * 0.4191% (0.95 0.02 0.02) = 0.000% HA ASP- 105 - HN GLU- 25 23.51 +/- 0.44 0.001% * 0.1232% (0.28 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.04 A, kept. Peak 325 (4.19, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.0, residual support = 126.9: O HA GLU- 25 - HN GLU- 25 2.72 +/- 0.01 99.965% * 99.2674% (0.87 6.00 126.95) = 100.000% kept HA SER 82 - HN GLU- 25 10.64 +/- 0.70 0.030% * 0.3424% (0.90 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 25 14.54 +/- 0.39 0.004% * 0.2470% (0.65 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 25 22.68 +/- 0.72 0.000% * 0.1433% (0.38 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 326 (4.83, 9.21, 123.27 ppm): 5 chemical-shift based assignments, quality = 0.706, support = 4.46, residual support = 17.3: O HA THR 23 - HN VAL 24 2.25 +/- 0.06 88.431% * 72.2909% (0.73 4.42 17.33) = 95.987% kept HB THR 23 - HN VAL 24 3.37 +/- 0.37 9.875% * 27.0414% (0.22 5.39 17.33) = 4.010% kept HA LEU 80 - HN VAL 24 4.56 +/- 0.50 1.685% * 0.1537% (0.34 0.02 11.61) = 0.004% HA ASP- 78 - HN VAL 24 11.86 +/- 0.42 0.004% * 0.4349% (0.97 0.02 0.02) = 0.000% HA PHE 45 - HN VAL 24 11.91 +/- 0.49 0.004% * 0.0789% (0.18 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 327 (4.80, 7.33, 104.59 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 3.13, residual support = 18.9: O HA THR 23 - HN THR 23 2.90 +/- 0.03 78.895% * 36.6567% (0.61 3.10 18.91) = 69.353% kept O HB THR 23 - HN THR 23 3.64 +/- 0.13 20.446% * 62.4936% (1.00 3.21 18.91) = 30.641% kept HA LEU 80 - HN THR 23 6.73 +/- 0.67 0.643% * 0.3691% (0.95 0.02 9.28) = 0.006% HA ASP- 78 - HN THR 23 12.04 +/- 0.37 0.016% * 0.1204% (0.31 0.02 0.02) = 0.000% HA ASP- 105 - HN THR 23 22.51 +/- 0.50 0.000% * 0.3602% (0.92 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 328 (4.64, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.728, support = 0.02, residual support = 0.02: HA ALA 20 - HN THR 23 7.28 +/- 0.13 98.276% * 46.5057% (0.73 0.02 0.02) = 98.023% kept HA LEU 71 - HN THR 23 14.32 +/- 0.40 1.724% * 53.4943% (0.84 0.02 0.02) = 1.977% kept Distance limit 3.76 A violated in 20 structures by 3.50 A, eliminated. Peak unassigned. Peak 329 (4.22, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 2.25, residual support = 14.1: HB THR 26 - HN THR 23 3.59 +/- 0.05 99.927% * 98.3538% (0.99 2.25 14.09) = 100.000% kept HA SER 82 - HN THR 23 12.14 +/- 0.65 0.070% * 0.1545% (0.18 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 23 21.43 +/- 0.47 0.002% * 0.8513% (0.97 0.02 0.02) = 0.000% HA SER 117 - HN THR 23 28.13 +/- 0.51 0.000% * 0.6405% (0.73 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.09 A, kept. Peak 330 (7.61, 6.97, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 2.31, residual support = 92.1: O HD21 ASN 28 - HD22 ASN 28 1.73 +/- 0.00 99.912% * 98.0964% (0.98 2.31 92.09) = 99.999% kept HZ2 TRP 87 - HD22 ASN 28 5.77 +/- 0.50 0.087% * 0.8585% (0.99 0.02 0.02) = 0.001% QE PHE 60 - HD22 ASN 28 12.02 +/- 0.87 0.001% * 0.4216% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HD22 ASN 28 20.07 +/- 0.29 0.000% * 0.3561% (0.41 0.02 0.02) = 0.000% HN ILE 56 - HD22 ASN 28 22.82 +/- 0.78 0.000% * 0.2673% (0.31 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 331 (8.79, 8.29, 121.00 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 5.1, residual support = 30.9: T HN ASN 28 - HN GLU- 29 2.61 +/- 0.09 99.222% * 99.7796% (0.76 10.00 5.10 30.87) = 99.999% kept HN GLU- 25 - HN GLU- 29 5.91 +/- 0.16 0.769% * 0.0948% (0.73 1.00 0.02 0.17) = 0.001% HN ASP- 44 - HN GLU- 29 12.66 +/- 0.42 0.008% * 0.0998% (0.76 1.00 0.02 0.02) = 0.000% HN ASN 69 - HN GLU- 29 18.99 +/- 0.45 0.001% * 0.0258% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 332 (7.84, 8.31, 118.54 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 7.01, residual support = 52.1: T HN LEU 31 - HN GLN 30 2.55 +/- 0.10 99.985% * 98.4622% (0.73 10.00 7.01 52.14) = 100.000% kept T HN PHE 55 - HN GLN 30 25.25 +/- 0.77 0.000% * 1.3086% (0.97 10.00 0.02 0.02) = 0.000% HN ALA 88 - HN GLN 30 17.20 +/- 0.38 0.001% * 0.0713% (0.53 1.00 0.02 0.02) = 0.000% HN LEU 31 - HN LYS+ 99 11.87 +/- 0.49 0.011% * 0.0065% (0.05 1.00 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 30 19.78 +/- 0.35 0.000% * 0.0877% (0.65 1.00 0.02 0.02) = 0.000% HN ALA 88 - HN LYS+ 99 15.82 +/- 0.37 0.002% * 0.0047% (0.03 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 30 24.58 +/- 0.87 0.000% * 0.0419% (0.31 1.00 0.02 0.02) = 0.000% HN ASP- 62 - HN LYS+ 99 18.58 +/- 0.42 0.001% * 0.0058% (0.04 1.00 0.02 0.02) = 0.000% HN PHE 55 - HN LYS+ 99 24.53 +/- 0.51 0.000% * 0.0086% (0.06 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN LYS+ 99 25.36 +/- 0.55 0.000% * 0.0027% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 334 (7.85, 8.06, 119.69 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 5.84, residual support = 43.6: T HN LEU 31 - HN GLN 32 2.69 +/- 0.14 99.923% * 99.0995% (0.98 10.00 5.84 43.61) = 100.000% kept HN LYS+ 38 - HN GLN 32 8.99 +/- 0.13 0.075% * 0.0225% (0.22 1.00 0.02 0.02) = 0.000% T HN PHE 55 - HN GLN 32 27.84 +/- 0.78 0.000% * 0.6945% (0.69 10.00 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 32 21.70 +/- 0.38 0.000% * 0.0956% (0.95 1.00 0.02 0.02) = 0.000% HN ALA 88 - HN GLN 32 18.10 +/- 0.45 0.001% * 0.0225% (0.22 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 32 27.47 +/- 0.86 0.000% * 0.0654% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 335 (6.81, 7.57, 112.27 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 1.0, residual support = 42.3: O HE22 GLN 32 - HE21 GLN 32 1.73 +/- 0.00 100.000% * 94.7686% (0.87 1.00 42.26) = 100.000% kept HE22 GLN 17 - HE21 GLN 32 22.66 +/- 2.07 0.000% * 2.1418% (0.98 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 32 27.12 +/- 3.21 0.000% * 1.6699% (0.76 0.02 0.02) = 0.000% HD2 HIS 122 - HE21 GLN 32 23.49 +/- 1.18 0.000% * 0.6744% (0.31 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 32 32.63 +/- 1.38 0.000% * 0.7453% (0.34 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 336 (7.58, 6.80, 112.28 ppm): 15 chemical-shift based assignments, quality = 0.835, support = 1.0, residual support = 42.3: O T HE21 GLN 32 - HE22 GLN 32 1.73 +/- 0.00 99.926% * 97.8537% (0.83 10.00 1.00 42.26) = 100.000% kept HN ALA 84 - HE22 GLN 90 8.29 +/- 3.26 0.073% * 0.0885% (0.38 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 90 16.92 +/- 3.42 0.000% * 0.0885% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 32 20.25 +/- 1.27 0.000% * 0.2322% (0.99 1.00 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 90 27.12 +/- 3.21 0.000% * 0.7458% (0.32 10.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 17 13.86 +/- 0.61 0.000% * 0.0170% (0.07 1.00 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 17 22.66 +/- 2.07 0.000% * 0.2347% (0.10 10.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 90 18.74 +/- 1.67 0.000% * 0.0648% (0.28 1.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 32 25.85 +/- 0.73 0.000% * 0.1421% (0.61 1.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 17 20.01 +/- 1.51 0.000% * 0.0204% (0.09 1.00 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 90 24.11 +/- 1.11 0.000% * 0.0542% (0.23 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 32 31.70 +/- 0.85 0.000% * 0.2322% (0.99 1.00 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 32 31.69 +/- 1.28 0.000% * 0.1701% (0.73 1.00 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 17 24.22 +/- 1.74 0.000% * 0.0278% (0.12 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 17 24.93 +/- 1.10 0.000% * 0.0278% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 338 (7.75, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.3, residual support = 45.8: HN GLU- 36 - HN ASN 35 2.32 +/- 0.04 98.718% * 98.6560% (0.90 5.30 45.80) = 99.995% kept HN THR 39 - HN ASN 35 4.82 +/- 0.09 1.257% * 0.4007% (0.97 0.02 0.02) = 0.005% HN LYS+ 102 - HN ASN 35 9.97 +/- 1.26 0.021% * 0.3015% (0.73 0.02 0.02) = 0.000% HN TRP 27 - HN ASN 35 12.58 +/- 0.16 0.004% * 0.1707% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HN ASN 35 16.62 +/- 0.35 0.001% * 0.4070% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 35 24.55 +/- 0.58 0.000% * 0.0641% (0.15 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 339 (6.53, 7.37, 110.13 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 2.0, residual support = 54.1: O T HD22 ASN 35 - HD21 ASN 35 1.73 +/- 0.00 100.000% *100.0000% (0.99 10.00 2.00 54.07) = 100.000% kept Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 340 (4.38, 8.36, 120.50 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.26, residual support = 54.1: O HA ASN 35 - HN ASN 35 2.85 +/- 0.01 99.610% * 97.7082% (0.98 4.26 54.07) = 99.999% kept HA LYS+ 99 - HN ASN 35 8.36 +/- 0.44 0.164% * 0.4197% (0.90 0.02 0.02) = 0.001% HA LEU 40 - HN ASN 35 7.94 +/- 0.23 0.215% * 0.2278% (0.49 0.02 0.02) = 0.001% HA GLU- 15 - HN ASN 35 14.35 +/- 1.33 0.007% * 0.1444% (0.31 0.02 0.02) = 0.000% HA LEU 123 - HN ASN 35 19.99 +/- 1.27 0.001% * 0.4669% (1.00 0.02 0.02) = 0.000% HA SER 13 - HN ASN 35 17.90 +/- 2.23 0.003% * 0.1444% (0.31 0.02 0.02) = 0.000% HA ILE 56 - HN ASN 35 25.13 +/- 0.91 0.000% * 0.4638% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN ASN 35 23.80 +/- 0.52 0.000% * 0.1596% (0.34 0.02 0.02) = 0.000% HA ASP- 113 - HN ASN 35 28.81 +/- 0.48 0.000% * 0.2650% (0.57 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 342 (7.19, 6.64, 111.61 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 2.52, residual support = 162.4: O HE21 GLN 30 - HE22 GLN 30 1.73 +/- 0.00 99.977% * 97.6577% (0.90 2.52 162.43) = 100.000% kept HD1 TRP 27 - HE22 GLN 30 7.68 +/- 1.39 0.023% * 0.8572% (0.99 0.02 0.02) = 0.000% QD PHE 59 - HE22 GLN 30 14.27 +/- 1.48 0.000% * 0.8572% (0.99 0.02 0.02) = 0.000% HH2 TRP 49 - HE22 GLN 30 25.17 +/- 1.08 0.000% * 0.6280% (0.73 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 343 (6.64, 7.18, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 2.52, residual support = 162.4: O T HE22 GLN 30 - HE21 GLN 30 1.73 +/- 0.00 100.000% * 99.8775% (0.92 10.00 2.52 162.43) = 100.000% kept HD22 ASN 69 - HE21 GLN 30 15.20 +/- 2.36 0.000% * 0.0656% (0.61 1.00 0.02 0.02) = 0.000% HN TRP 49 - HE21 GLN 30 20.60 +/- 1.64 0.000% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 344 (4.46, 8.31, 118.54 ppm): 12 chemical-shift based assignments, quality = 0.242, support = 0.0197, residual support = 0.0197: HA VAL 42 - HN GLN 30 11.44 +/- 0.32 6.913% * 6.4793% (0.25 0.02 0.02) = 45.051% kept HA VAL 42 - HN LYS+ 99 7.44 +/- 0.24 89.546% * 0.4257% (0.02 0.02 0.02) = 38.339% kept HA GLN 90 - HN GLN 30 19.06 +/- 1.15 0.338% * 25.0767% (0.97 0.02 0.02) = 8.522% kept HA ALA 110 - HN GLN 30 23.07 +/- 0.49 0.103% * 25.9267% (1.00 0.02 0.02) = 2.686% kept HA VAL 107 - HN GLN 30 21.31 +/- 0.38 0.165% * 8.8635% (0.34 0.02 0.02) = 1.471% kept HA VAL 107 - HN LYS+ 99 13.95 +/- 0.16 2.093% * 0.5823% (0.02 0.02 0.02) = 1.226% kept HA PHE 55 - HN GLN 30 26.33 +/- 1.04 0.047% * 21.7040% (0.84 0.02 0.02) = 1.027% kept HA ALA 91 - HN GLN 30 22.39 +/- 0.61 0.123% * 5.7850% (0.22 0.02 0.02) = 0.718% HA ALA 110 - HN LYS+ 99 19.51 +/- 0.30 0.280% * 1.7034% (0.07 0.02 0.02) = 0.480% HA GLN 90 - HN LYS+ 99 20.55 +/- 0.23 0.204% * 1.6475% (0.06 0.02 0.02) = 0.338% HA PHE 55 - HN LYS+ 99 24.81 +/- 0.75 0.066% * 1.4259% (0.05 0.02 0.02) = 0.095% HA ALA 91 - HN LYS+ 99 22.44 +/- 0.37 0.121% * 0.3801% (0.01 0.02 0.02) = 0.046% Distance limit 4.09 A violated in 20 structures by 3.22 A, eliminated. Peak unassigned. Peak 346 (8.09, 7.95, 120.58 ppm): 4 chemical-shift based assignments, quality = 0.807, support = 4.79, residual support = 43.1: HN ALA 34 - HN LYS+ 33 2.55 +/- 0.10 62.437% * 79.7372% (0.90 4.72 47.59) = 87.160% kept HN GLN 32 - HN LYS+ 33 2.77 +/- 0.05 37.562% * 19.5258% (0.20 5.24 12.68) = 12.840% kept HN LEU 80 - HN LYS+ 33 17.67 +/- 0.37 0.001% * 0.3636% (0.97 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 33 26.48 +/- 0.60 0.000% * 0.3734% (0.99 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 347 (7.36, 6.53, 110.12 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 54.1: O HD21 ASN 35 - HD22 ASN 35 1.73 +/- 0.00 100.000% * 95.5852% (0.73 2.00 54.07) = 100.000% kept HD2 HIS 22 - HD22 ASN 35 21.16 +/- 1.33 0.000% * 1.3134% (1.00 0.02 0.02) = 0.000% HN THR 23 - HD22 ASN 35 18.22 +/- 1.26 0.000% * 0.4490% (0.34 0.02 0.02) = 0.000% HN LEU 67 - HD22 ASN 35 20.83 +/- 1.02 0.000% * 0.9559% (0.73 0.02 0.02) = 0.000% QE PHE 95 - HD22 ASN 35 20.26 +/- 1.10 0.000% * 0.4063% (0.31 0.02 0.02) = 0.000% HD1 TRP 49 - HD22 ASN 35 30.54 +/- 1.42 0.000% * 1.2903% (0.98 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 348 (8.36, 7.76, 119.36 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 5.3, residual support = 45.8: T HN ASN 35 - HN GLU- 36 2.32 +/- 0.04 99.993% * 99.7986% (0.99 10.00 5.30 45.80) = 100.000% kept T HN LYS+ 99 - HN GLU- 36 11.93 +/- 0.34 0.006% * 0.1363% (0.14 10.00 0.02 0.02) = 0.000% HN ALA 12 - HN GLU- 36 18.70 +/- 4.25 0.002% * 0.0651% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 349 (7.74, 7.91, 112.05 ppm): 8 chemical-shift based assignments, quality = 0.352, support = 3.59, residual support = 14.9: HN GLU- 36 - HN SER 37 2.41 +/- 0.08 82.378% * 37.0911% (0.25 3.97 19.01) = 74.224% kept HN THR 39 - HN SER 37 3.12 +/- 0.06 17.613% * 60.2431% (0.65 2.49 2.94) = 25.776% kept HN TRP 27 - HN SER 37 15.32 +/- 0.12 0.001% * 0.7423% (0.99 0.02 0.02) = 0.000% HN LYS+ 102 - HN SER 37 11.88 +/- 1.12 0.007% * 0.1014% (0.14 0.02 0.02) = 0.000% HE3 TRP 87 - HN SER 37 18.24 +/- 0.51 0.000% * 0.2811% (0.38 0.02 0.02) = 0.000% HD1 TRP 87 - HN SER 37 19.79 +/- 0.31 0.000% * 0.4543% (0.61 0.02 0.02) = 0.000% HN ALA 61 - HN SER 37 21.43 +/- 0.56 0.000% * 0.5145% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HN SER 37 27.41 +/- 0.58 0.000% * 0.5724% (0.76 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 350 (7.74, 7.88, 117.58 ppm): 8 chemical-shift based assignments, quality = 0.932, support = 4.65, residual support = 14.8: HN THR 39 - HN LYS+ 38 2.73 +/- 0.04 84.273% * 81.7631% (0.95 4.76 15.37) = 96.237% kept HN GLU- 36 - HN LYS+ 38 3.62 +/- 0.05 15.694% * 17.1666% (0.57 1.67 0.63) = 3.763% kept HN LYS+ 102 - HN LYS+ 38 10.51 +/- 1.03 0.030% * 0.1362% (0.38 0.02 0.02) = 0.000% HN TRP 27 - HN LYS+ 38 16.61 +/- 0.15 0.002% * 0.2773% (0.76 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 38 19.94 +/- 0.34 0.001% * 0.3349% (0.92 0.02 0.02) = 0.000% HE3 TRP 87 - HN LYS+ 38 17.87 +/- 0.56 0.001% * 0.0491% (0.14 0.02 0.02) = 0.000% HN ALA 61 - HN LYS+ 38 21.84 +/- 0.51 0.000% * 0.1238% (0.34 0.02 0.02) = 0.000% HN ALA 91 - HN LYS+ 38 27.53 +/- 0.55 0.000% * 0.1492% (0.41 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 351 (4.40, 7.76, 119.36 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 4.59, residual support = 43.3: O HA ASN 35 - HN GLU- 36 3.59 +/- 0.02 87.588% * 55.0225% (0.38 4.70 45.80) = 90.728% kept HA SER 37 - HN GLU- 36 5.00 +/- 0.06 11.914% * 41.3187% (0.38 3.53 19.01) = 9.268% kept HA LEU 40 - HN GLU- 36 9.44 +/- 0.21 0.267% * 0.6236% (1.00 0.02 0.02) = 0.003% HA LYS+ 99 - HN GLU- 36 10.05 +/- 0.40 0.187% * 0.1555% (0.25 0.02 0.02) = 0.001% HA GLU- 15 - HN GLU- 36 14.63 +/- 1.35 0.023% * 0.5899% (0.95 0.02 0.02) = 0.000% HA SER 13 - HN GLU- 36 17.43 +/- 2.37 0.012% * 0.5899% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HN GLU- 36 18.45 +/- 0.77 0.005% * 0.2340% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 36 21.06 +/- 1.28 0.002% * 0.3281% (0.53 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 36 25.32 +/- 0.56 0.001% * 0.6018% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 36 24.99 +/- 0.45 0.001% * 0.2796% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 36 27.01 +/- 0.91 0.000% * 0.2564% (0.41 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 352 (4.08, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 5.47, residual support = 82.8: O HA GLU- 36 - HN GLU- 36 2.84 +/- 0.02 99.999% * 99.2339% (0.69 5.47 82.81) = 100.000% kept HA LYS+ 66 - HN GLU- 36 20.96 +/- 0.49 0.001% * 0.3627% (0.69 0.02 0.02) = 0.000% HA LYS+ 81 - HN GLU- 36 23.83 +/- 0.43 0.000% * 0.2989% (0.57 0.02 0.02) = 0.000% HA ALA 124 - HN GLU- 36 22.75 +/- 1.47 0.000% * 0.1045% (0.20 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 353 (4.42, 7.91, 112.05 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.77, residual support = 25.2: O HA SER 37 - HN SER 37 2.92 +/- 0.00 99.791% * 97.2877% (0.97 3.77 25.15) = 99.999% kept HA LEU 40 - HN SER 37 8.39 +/- 0.11 0.177% * 0.2815% (0.53 0.02 0.02) = 0.001% HA GLU- 15 - HN SER 37 13.62 +/- 1.40 0.012% * 0.3885% (0.73 0.02 0.02) = 0.000% HA VAL 42 - HN SER 37 13.23 +/- 0.19 0.012% * 0.2398% (0.45 0.02 0.02) = 0.000% HA SER 13 - HN SER 37 16.54 +/- 2.40 0.005% * 0.3885% (0.73 0.02 0.02) = 0.000% HA GLN 17 - HN SER 37 17.35 +/- 0.86 0.002% * 0.5163% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN SER 37 25.16 +/- 0.40 0.000% * 0.5302% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN SER 37 24.40 +/- 0.56 0.000% * 0.3675% (0.69 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 354 (4.08, 7.91, 112.05 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 4.29, residual support = 19.0: O HA GLU- 36 - HN SER 37 3.51 +/- 0.03 99.995% * 98.3670% (0.34 4.29 19.01) = 100.000% kept HA LYS+ 66 - HN SER 37 19.19 +/- 0.50 0.004% * 1.2977% (0.97 0.02 0.02) = 0.000% HA LYS+ 81 - HN SER 37 25.00 +/- 0.38 0.001% * 0.3353% (0.25 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.07 A, kept. Peak 355 (4.41, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 4.25, residual support = 8.51: O HA SER 37 - HN LYS+ 38 3.25 +/- 0.05 99.294% * 96.3676% (0.73 4.25 8.51) = 99.996% kept HA LEU 40 - HN LYS+ 38 7.52 +/- 0.08 0.658% * 0.5219% (0.84 0.02 0.02) = 0.004% HA GLU- 15 - HN LYS+ 38 15.05 +/- 1.38 0.012% * 0.6030% (0.97 0.02 0.02) = 0.000% HA VAL 42 - HN LYS+ 38 13.11 +/- 0.13 0.023% * 0.1237% (0.20 0.02 0.02) = 0.000% HA SER 13 - HN LYS+ 38 18.25 +/- 2.36 0.005% * 0.6030% (0.97 0.02 0.02) = 0.000% HA GLN 17 - HN LYS+ 38 18.32 +/- 0.82 0.003% * 0.4537% (0.73 0.02 0.02) = 0.000% HA LEU 123 - HN LYS+ 38 18.51 +/- 1.30 0.003% * 0.1391% (0.22 0.02 0.02) = 0.000% HA PRO 58 - HN LYS+ 38 24.76 +/- 0.50 0.001% * 0.5911% (0.95 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 38 25.69 +/- 0.28 0.000% * 0.5004% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 38 26.52 +/- 0.81 0.000% * 0.0964% (0.15 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 356 (4.09, 7.88, 117.58 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 0.632, residual support = 0.632: HA GLU- 36 - HN LYS+ 38 3.94 +/- 0.05 99.984% * 93.5619% (0.97 0.63 0.63) = 100.000% kept HA ALA 124 - HN LYS+ 38 19.77 +/- 1.53 0.007% * 1.4923% (0.49 0.02 0.02) = 0.000% HA LYS+ 66 - HN LYS+ 38 19.32 +/- 0.43 0.007% * 1.0458% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 38 25.63 +/- 0.38 0.001% * 2.7495% (0.90 0.02 0.02) = 0.000% HA ARG+ 54 - HN LYS+ 38 30.56 +/- 1.05 0.000% * 1.1506% (0.38 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 357 (4.27, 7.75, 114.55 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.32, residual support = 33.9: O HA THR 39 - HN THR 39 2.85 +/- 0.01 99.978% * 96.6834% (1.00 3.32 33.90) = 100.000% kept HA ILE 103 - HN THR 39 13.02 +/- 0.32 0.011% * 0.4234% (0.73 0.02 0.02) = 0.000% HA MET 11 - HN THR 39 19.64 +/- 4.47 0.007% * 0.2838% (0.49 0.02 0.02) = 0.000% HA ASP- 44 - HN THR 39 17.13 +/- 0.26 0.002% * 0.3068% (0.53 0.02 0.02) = 0.000% HA ALA 57 - HN THR 39 22.02 +/- 0.62 0.000% * 0.4456% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HN THR 39 25.59 +/- 0.36 0.000% * 0.5780% (0.99 0.02 0.02) = 0.000% HA SER 85 - HN THR 39 24.45 +/- 0.35 0.000% * 0.3537% (0.61 0.02 0.02) = 0.000% HB THR 77 - HN THR 39 26.24 +/- 0.40 0.000% * 0.3537% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 39 32.16 +/- 0.45 0.000% * 0.5716% (0.98 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 358 (4.27, 8.88, 128.13 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.02, residual support = 23.4: O HA THR 39 - HN LEU 40 2.29 +/- 0.02 99.990% * 97.2469% (1.00 4.02 23.45) = 100.000% kept HA ILE 103 - HN LEU 40 11.12 +/- 0.41 0.008% * 0.3515% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 40 14.41 +/- 0.28 0.002% * 0.2547% (0.53 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 40 18.61 +/- 0.60 0.000% * 0.3699% (0.76 0.02 0.02) = 0.000% HA MET 11 - HN LEU 40 21.21 +/- 3.79 0.000% * 0.2356% (0.49 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 40 25.07 +/- 0.42 0.000% * 0.4798% (0.99 0.02 0.02) = 0.000% HA SER 85 - HN LEU 40 23.39 +/- 0.35 0.000% * 0.2936% (0.61 0.02 0.02) = 0.000% HB THR 77 - HN LEU 40 24.49 +/- 0.39 0.000% * 0.2936% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 40 29.14 +/- 0.56 0.000% * 0.4745% (0.98 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 359 (4.40, 8.88, 128.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.15, residual support = 100.7: O HA LEU 40 - HN LEU 40 2.80 +/- 0.01 97.349% * 97.8661% (1.00 5.15 100.73) = 99.997% kept HA LYS+ 99 - HN LEU 40 5.35 +/- 0.44 2.299% * 0.0947% (0.25 0.02 15.03) = 0.002% HA ASN 35 - HN LEU 40 8.12 +/- 0.17 0.163% * 0.1426% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN LEU 40 8.37 +/- 0.05 0.135% * 0.1426% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 40 12.32 +/- 1.45 0.018% * 0.3593% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN LEU 40 11.79 +/- 1.27 0.023% * 0.1998% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN LEU 40 13.46 +/- 0.87 0.009% * 0.1426% (0.38 0.02 0.02) = 0.000% HA SER 13 - HN LEU 40 17.46 +/- 2.01 0.002% * 0.3593% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 40 18.36 +/- 0.51 0.001% * 0.3666% (0.97 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 40 20.21 +/- 0.82 0.001% * 0.1562% (0.41 0.02 0.02) = 0.000% HA THR 46 - HN LEU 40 21.11 +/- 0.35 0.001% * 0.1703% (0.45 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 360 (4.85, 9.02, 128.16 ppm): 4 chemical-shift based assignments, quality = 0.223, support = 4.52, residual support = 71.2: O HA VAL 41 - HN VAL 41 2.93 +/- 0.01 99.993% * 97.4906% (0.22 4.52 71.19) = 100.000% kept HA PHE 45 - HN VAL 41 15.02 +/- 0.15 0.005% * 1.4822% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 41 18.85 +/- 0.41 0.001% * 0.2993% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 41 23.61 +/- 0.25 0.000% * 0.7279% (0.38 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 361 (4.40, 9.02, 128.16 ppm): 11 chemical-shift based assignments, quality = 0.972, support = 4.91, residual support = 19.2: O HA LEU 40 - HN VAL 41 2.25 +/- 0.03 73.512% * 88.4092% (1.00 5.01 19.98) = 96.206% kept HA LYS+ 99 - HN VAL 41 2.71 +/- 0.26 26.431% * 9.6969% (0.25 2.20 0.02) = 3.794% kept HA ASN 35 - HN VAL 41 7.71 +/- 0.26 0.046% * 0.1324% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN VAL 41 11.00 +/- 0.17 0.005% * 0.1324% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HN VAL 41 14.38 +/- 1.38 0.001% * 0.3337% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN VAL 41 13.40 +/- 1.19 0.002% * 0.1856% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 41 14.95 +/- 0.69 0.001% * 0.1324% (0.38 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 41 18.15 +/- 0.31 0.000% * 0.3405% (0.97 0.02 0.02) = 0.000% HA SER 13 - HN VAL 41 19.96 +/- 1.88 0.000% * 0.3337% (0.95 0.02 0.02) = 0.000% HA THR 46 - HN VAL 41 18.51 +/- 0.10 0.000% * 0.1582% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN VAL 41 18.71 +/- 0.86 0.000% * 0.1450% (0.41 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 362 (9.69, 9.02, 128.16 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 5.12, residual support = 29.4: T HN LEU 98 - HN VAL 41 3.48 +/- 0.23 100.000% *100.0000% (0.97 10.00 5.12 29.38) = 100.000% kept Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 363 (5.25, 8.95, 126.35 ppm): 1 chemical-shift based assignment, quality = 0.223, support = 1.53, residual support = 5.88: HA PHE 72 - HN VAL 42 3.90 +/- 0.29 100.000% *100.0000% (0.22 1.53 5.88) = 100.000% kept Distance limit 4.00 A violated in 0 structures by 0.07 A, kept. Peak 364 (4.85, 8.95, 126.35 ppm): 4 chemical-shift based assignments, quality = 0.223, support = 4.88, residual support = 19.1: O HA VAL 41 - HN VAL 42 2.20 +/- 0.02 99.994% * 97.6755% (0.22 4.88 19.10) = 100.000% kept HA PHE 45 - HN VAL 42 11.32 +/- 0.12 0.005% * 1.3730% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 42 15.64 +/- 0.39 0.001% * 0.2772% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 42 20.14 +/- 0.23 0.000% * 0.6743% (0.38 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 365 (4.45, 8.95, 126.35 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 5.36, residual support = 85.6: O HA VAL 42 - HN VAL 42 2.93 +/- 0.01 99.947% * 98.7323% (0.87 5.36 85.62) = 100.000% kept HA GLN 17 - HN VAL 42 11.69 +/- 0.63 0.026% * 0.1310% (0.31 0.02 0.02) = 0.000% HA SER 37 - HN VAL 42 12.82 +/- 0.25 0.014% * 0.1310% (0.31 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 42 16.51 +/- 0.35 0.003% * 0.2403% (0.57 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 42 17.63 +/- 0.67 0.002% * 0.2915% (0.69 0.02 0.02) = 0.000% HA THR 46 - HN VAL 42 14.89 +/- 0.13 0.006% * 0.1058% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 42 20.13 +/- 0.86 0.001% * 0.3681% (0.87 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 366 (4.44, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.05, residual support = 41.0: O HA VAL 42 - HN VAL 43 2.22 +/- 0.02 99.987% * 98.8323% (1.00 5.05 41.00) = 100.000% kept HA THR 46 - HN VAL 43 11.57 +/- 0.12 0.005% * 0.2221% (0.57 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 43 13.44 +/- 0.56 0.002% * 0.2538% (0.65 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 43 12.83 +/- 0.40 0.003% * 0.0978% (0.25 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 43 13.81 +/- 0.55 0.002% * 0.1338% (0.34 0.02 0.02) = 0.000% HA SER 37 - HN VAL 43 16.95 +/- 0.29 0.001% * 0.2538% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 43 17.45 +/- 0.75 0.000% * 0.2064% (0.53 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 368 (4.90, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 2.77, residual support = 5.08: HA LYS+ 74 - HN ASP- 44 3.29 +/- 0.34 99.589% * 96.0358% (0.28 2.77 5.08) = 99.997% kept HA VAL 41 - HN ASP- 44 8.63 +/- 0.15 0.356% * 0.4930% (0.20 0.02 0.02) = 0.002% HA MET 92 - HN ASP- 44 12.35 +/- 0.81 0.044% * 2.1607% (0.87 0.02 0.02) = 0.001% HA HIS 122 - HN ASP- 44 15.54 +/- 0.60 0.011% * 1.3105% (0.53 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.04 A, kept. Peak 369 (4.67, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.71, residual support = 15.4: O HA VAL 43 - HN ASP- 44 2.21 +/- 0.03 99.968% * 99.0264% (0.87 3.71 15.35) = 100.000% kept HA LEU 71 - HN ASP- 44 9.22 +/- 0.25 0.019% * 0.2999% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASP- 44 10.27 +/- 0.82 0.012% * 0.2999% (0.49 0.02 0.02) = 0.000% HA ASN 69 - HN ASP- 44 15.07 +/- 0.25 0.001% * 0.3737% (0.61 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 370 (4.30, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.487, support = 3.78, residual support = 35.0: O HA ASP- 44 - HN ASP- 44 2.91 +/- 0.00 99.931% * 94.5260% (0.49 3.78 35.03) = 100.000% kept HB THR 77 - HN ASP- 44 11.76 +/- 0.28 0.023% * 0.4229% (0.41 0.02 0.02) = 0.000% HA ASP- 86 - HN ASP- 44 13.96 +/- 0.41 0.008% * 1.0263% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 44 12.17 +/- 0.24 0.019% * 0.3175% (0.31 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 44 15.00 +/- 0.21 0.005% * 0.7065% (0.69 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 44 13.93 +/- 0.39 0.009% * 0.4229% (0.41 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 44 16.85 +/- 0.71 0.003% * 1.0082% (0.98 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 44 21.64 +/- 1.83 0.001% * 1.0286% (1.00 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 44 24.01 +/- 3.01 0.001% * 0.5412% (0.53 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 371 (8.02, 8.74, 125.75 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 3.3, residual support = 27.1: T HN THR 94 - HN PHE 45 2.78 +/- 0.24 99.955% * 99.8815% (0.84 10.00 3.30 27.14) = 100.000% kept HN GLU- 79 - HN PHE 45 10.21 +/- 0.19 0.045% * 0.1185% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 372 (6.84, 8.74, 125.75 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.93, residual support = 77.2: QD PHE 45 - HN PHE 45 2.20 +/- 0.19 99.997% * 98.3415% (0.53 4.93 77.19) = 100.000% kept HD2 HIS 122 - HN PHE 45 13.35 +/- 0.58 0.002% * 0.7312% (0.97 0.02 0.02) = 0.000% HE22 GLN 116 - HN PHE 45 17.83 +/- 0.80 0.000% * 0.7167% (0.95 0.02 0.02) = 0.000% HE22 GLN 17 - HN PHE 45 18.34 +/- 1.35 0.000% * 0.2106% (0.28 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 373 (5.96, 8.74, 125.75 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 1.89, residual support = 1.89: HA PHE 95 - HN PHE 45 3.78 +/- 0.25 100.000% *100.0000% (1.00 1.89 1.89) = 100.000% kept Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 374 (4.86, 8.74, 125.75 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 4.0, residual support = 77.2: O HA PHE 45 - HN PHE 45 2.94 +/- 0.00 99.958% * 99.5687% (0.99 4.00 77.19) = 100.000% kept HA VAL 41 - HN PHE 45 12.35 +/- 0.13 0.018% * 0.2640% (0.53 0.02 0.02) = 0.000% HA ASP- 78 - HN PHE 45 12.02 +/- 0.14 0.021% * 0.0679% (0.14 0.02 0.02) = 0.000% HA HIS 122 - HN PHE 45 17.06 +/- 0.43 0.003% * 0.0993% (0.20 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 375 (4.29, 8.74, 125.75 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.04, residual support = 13.5: O HA ASP- 44 - HN PHE 45 2.30 +/- 0.01 99.861% * 96.6718% (1.00 4.04 13.48) = 100.000% kept HB THR 77 - HN PHE 45 8.66 +/- 0.24 0.035% * 0.4743% (0.99 0.02 8.62) = 0.000% HA ALA 57 - HN PHE 45 7.71 +/- 0.73 0.087% * 0.0838% (0.18 0.02 0.02) = 0.000% HA SER 85 - HN PHE 45 11.99 +/- 0.44 0.005% * 0.4743% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HN PHE 45 13.39 +/- 0.27 0.003% * 0.4527% (0.95 0.02 0.02) = 0.000% HA GLU- 79 - HN PHE 45 12.68 +/- 0.16 0.004% * 0.2902% (0.61 0.02 0.02) = 0.000% HA ASP- 86 - HN PHE 45 13.43 +/- 0.24 0.003% * 0.2145% (0.45 0.02 0.02) = 0.000% HA1 GLY 51 - HN PHE 45 13.65 +/- 0.28 0.002% * 0.1967% (0.41 0.02 0.02) = 0.000% HA THR 39 - HN PHE 45 18.56 +/- 0.29 0.000% * 0.2518% (0.53 0.02 0.02) = 0.000% HA GLU- 14 - HN PHE 45 20.60 +/- 0.71 0.000% * 0.1796% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN PHE 45 27.86 +/- 3.11 0.000% * 0.4774% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN PHE 45 25.51 +/- 1.85 0.000% * 0.2329% (0.49 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 376 (6.83, 8.46, 117.19 ppm): 6 chemical-shift based assignments, quality = 0.223, support = 4.42, residual support = 12.5: QD PHE 45 - HN THR 46 4.47 +/- 0.08 99.678% * 94.4406% (0.22 4.42 12.49) = 99.998% kept HE22 GLN 90 - HN THR 46 12.71 +/- 1.57 0.250% * 0.2964% (0.15 0.02 0.02) = 0.001% HD2 HIS 122 - HN THR 46 17.50 +/- 0.60 0.028% * 1.8169% (0.95 0.02 0.02) = 0.001% HE22 GLN 17 - HN THR 46 17.94 +/- 1.75 0.030% * 1.1650% (0.61 0.02 0.02) = 0.000% HE22 GLN 116 - HN THR 46 21.16 +/- 0.89 0.009% * 1.8536% (0.97 0.02 0.02) = 0.000% HE22 GLN 32 - HN THR 46 23.82 +/- 1.07 0.005% * 0.4276% (0.22 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.15 A, kept. Peak 377 (5.00, 8.46, 117.19 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 2.74, residual support = 3.96: HA ASP- 76 - HN THR 46 2.73 +/- 0.21 99.999% * 98.8092% (0.53 2.74 3.96) = 100.000% kept HA LEU 67 - HN THR 46 19.78 +/- 1.09 0.001% * 1.1908% (0.87 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 378 (4.85, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.97, residual support = 12.5: O HA PHE 45 - HN THR 46 2.27 +/- 0.04 99.952% * 99.5063% (0.76 3.97 12.49) = 100.000% kept HA ASP- 78 - HN THR 46 8.33 +/- 0.19 0.042% * 0.2463% (0.38 0.02 0.02) = 0.000% HA THR 23 - HN THR 46 11.92 +/- 0.52 0.005% * 0.1013% (0.15 0.02 0.02) = 0.000% HA VAL 41 - HN THR 46 15.37 +/- 0.15 0.001% * 0.1461% (0.22 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 379 (4.44, 8.46, 117.19 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 3.25, residual support = 34.5: O HA THR 46 - HN THR 46 2.93 +/- 0.02 99.544% * 96.4272% (0.57 3.25 34.52) = 99.998% kept HA GLN 90 - HN THR 46 8.03 +/- 1.42 0.387% * 0.3576% (0.34 0.02 0.02) = 0.001% HA VAL 42 - HN THR 46 12.48 +/- 0.12 0.017% * 1.0460% (1.00 0.02 0.02) = 0.000% HA ALA 110 - HN THR 46 10.95 +/- 0.43 0.038% * 0.2614% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN THR 46 13.73 +/- 0.47 0.010% * 0.5515% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN THR 46 15.56 +/- 0.54 0.005% * 0.6782% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN THR 46 25.50 +/- 0.39 0.000% * 0.6782% (0.65 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 381 (9.28, 8.46, 117.19 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 3.62, residual support = 12.0: HN THR 77 - HN THR 46 3.15 +/- 0.20 100.000% *100.0000% (1.00 3.62 12.00) = 100.000% kept Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 382 (4.57, 7.01, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.815, support = 2.03, residual support = 10.3: O HA ALA 47 - HN ALA 47 2.94 +/- 0.00 37.934% * 62.8381% (0.90 2.36 9.53) = 51.891% kept HA CYS 50 - HN ALA 47 2.72 +/- 0.38 61.786% * 35.7664% (0.73 1.66 11.19) = 48.107% kept HA TRP 49 - HN ALA 47 6.67 +/- 0.26 0.259% * 0.3118% (0.53 0.02 17.06) = 0.002% HA VAL 108 - HN ALA 47 11.29 +/- 0.45 0.012% * 0.4745% (0.80 0.02 0.02) = 0.000% HA1 GLY 109 - HN ALA 47 12.92 +/- 0.60 0.006% * 0.4071% (0.69 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 47 13.93 +/- 0.36 0.003% * 0.2022% (0.34 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 384 (4.44, 7.01, 120.97 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 3.07, residual support = 12.7: O HA THR 46 - HN ALA 47 2.61 +/- 0.01 99.881% * 96.2255% (0.57 3.07 12.68) = 100.000% kept HA GLN 90 - HN ALA 47 9.29 +/- 1.41 0.070% * 0.3778% (0.34 0.02 0.02) = 0.000% HA PHE 55 - HN ALA 47 11.37 +/- 0.40 0.015% * 0.5827% (0.53 0.02 0.02) = 0.000% HA ALA 110 - HN ALA 47 10.13 +/- 0.46 0.031% * 0.2762% (0.25 0.02 0.02) = 0.000% HA VAL 42 - HN ALA 47 16.06 +/- 0.10 0.002% * 1.1050% (1.00 0.02 0.02) = 0.000% HA GLN 17 - HN ALA 47 17.48 +/- 0.61 0.001% * 0.7164% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN ALA 47 29.44 +/- 0.40 0.000% * 0.7164% (0.65 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 386 (6.62, 9.44, 119.76 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 4.41, residual support = 14.6: T HN TRP 49 - HN SER 48 2.80 +/- 0.13 88.834% * 99.8547% (0.84 10.00 4.41 14.58) = 99.991% kept HN CYS 50 - HN SER 48 3.98 +/- 0.13 11.159% * 0.0725% (0.61 1.00 0.02 0.02) = 0.009% HN VAL 83 - HN SER 48 13.82 +/- 0.55 0.006% * 0.0237% (0.20 1.00 0.02 0.02) = 0.000% HE22 GLN 30 - HN SER 48 18.56 +/- 1.63 0.001% * 0.0491% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 387 (4.57, 9.44, 119.76 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 2.22, residual support = 6.28: O HA ALA 47 - HN SER 48 2.37 +/- 0.06 98.688% * 96.9935% (0.90 2.22 6.28) = 99.992% kept HA CYS 50 - HN SER 48 5.62 +/- 0.07 0.550% * 0.7086% (0.73 0.02 0.02) = 0.004% HA TRP 49 - HN SER 48 5.33 +/- 0.10 0.756% * 0.5134% (0.53 0.02 14.58) = 0.004% HA VAL 108 - HN SER 48 14.53 +/- 0.66 0.002% * 0.7814% (0.80 0.02 0.02) = 0.000% HA1 GLY 109 - HN SER 48 15.92 +/- 0.85 0.001% * 0.6703% (0.69 0.02 0.02) = 0.000% HA CYS 21 - HN SER 48 14.48 +/- 0.60 0.002% * 0.3329% (0.34 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 388 (7.35, 6.63, 116.57 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 4.65, residual support = 75.4: HD1 TRP 49 - HN TRP 49 1.77 +/- 0.07 99.998% * 98.1994% (0.92 4.65 75.38) = 100.000% kept QE PHE 95 - HN TRP 49 12.63 +/- 0.41 0.001% * 0.2958% (0.65 0.02 0.02) = 0.000% HD2 HIS 22 - HN TRP 49 14.22 +/- 1.86 0.001% * 0.3662% (0.80 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 49 12.99 +/- 0.78 0.001% * 0.1140% (0.25 0.02 0.02) = 0.000% HN THR 23 - HN TRP 49 16.74 +/- 0.58 0.000% * 0.3141% (0.69 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 49 24.59 +/- 0.52 0.000% * 0.4483% (0.98 0.02 0.02) = 0.000% HE3 TRP 27 - HN TRP 49 19.24 +/- 0.60 0.000% * 0.0905% (0.20 0.02 0.02) = 0.000% HD21 ASN 35 - HN TRP 49 30.31 +/- 1.05 0.000% * 0.1716% (0.38 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 389 (9.45, 6.63, 116.57 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 4.41, residual support = 14.6: T HN SER 48 - HN TRP 49 2.80 +/- 0.13 100.000% *100.0000% (0.84 10.00 4.41 14.58) = 100.000% kept Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 390 (4.58, 6.60, 121.96 ppm): 7 chemical-shift based assignments, quality = 0.964, support = 1.76, residual support = 6.93: O HA CYS 50 - HN CYS 50 2.21 +/- 0.01 92.564% * 36.2673% (0.98 1.72 7.30) = 92.182% kept O HA TRP 49 - HN CYS 50 3.58 +/- 0.05 5.225% * 48.5129% (0.87 2.60 2.86) = 6.960% kept HA ALA 47 - HN CYS 50 4.14 +/- 0.15 2.207% * 14.1675% (0.57 1.16 11.19) = 0.859% HA1 GLY 109 - HN CYS 50 14.37 +/- 0.73 0.001% * 0.4160% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN CYS 50 13.62 +/- 0.52 0.002% * 0.1932% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN CYS 50 16.38 +/- 0.51 0.001% * 0.2961% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 50 27.58 +/- 0.48 0.000% * 0.1470% (0.34 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 391 (4.58, 6.63, 116.57 ppm): 7 chemical-shift based assignments, quality = 0.859, support = 4.23, residual support = 69.3: O HA TRP 49 - HN TRP 49 2.87 +/- 0.03 84.846% * 45.1960% (0.87 4.35 75.38) = 90.742% kept HA ALA 47 - HN TRP 49 4.20 +/- 0.23 9.219% * 21.2451% (0.57 3.14 17.06) = 4.635% kept HA CYS 50 - HN TRP 49 4.51 +/- 0.21 5.925% * 32.9748% (0.98 2.81 2.86) = 4.623% kept HA1 GLY 109 - HN TRP 49 15.83 +/- 0.79 0.003% * 0.2309% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN TRP 49 15.10 +/- 0.58 0.004% * 0.1073% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN TRP 49 16.68 +/- 0.54 0.002% * 0.1644% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN TRP 49 28.61 +/- 0.41 0.000% * 0.0816% (0.34 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 392 (7.36, 11.10, 134.86 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 2.03, residual support = 75.4: O HD1 TRP 49 - HE1 TRP 49 2.64 +/- 0.00 99.978% * 96.9923% (0.92 2.03 75.38) = 100.000% kept QE PHE 95 - HE1 TRP 49 11.37 +/- 0.88 0.018% * 0.2305% (0.22 0.02 0.02) = 0.000% HD2 HIS 22 - HE1 TRP 49 16.10 +/- 1.89 0.002% * 1.0262% (0.99 0.02 0.02) = 0.000% HN THR 23 - HE1 TRP 49 18.02 +/- 0.44 0.001% * 0.2582% (0.25 0.02 0.02) = 0.000% HN LEU 67 - HE1 TRP 49 24.41 +/- 0.61 0.000% * 0.6280% (0.61 0.02 0.02) = 0.000% HD21 ASN 35 - HE1 TRP 49 29.65 +/- 0.98 0.000% * 0.8648% (0.84 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 393 (4.58, 9.57, 121.38 ppm): 7 chemical-shift based assignments, quality = 0.978, support = 1.36, residual support = 1.33: O HA CYS 50 - HN GLY 51 3.01 +/- 0.11 85.780% * 83.6655% (0.98 1.39 1.36) = 97.671% kept HA TRP 49 - HN GLY 51 4.55 +/- 1.12 13.499% * 12.6391% (0.87 0.24 0.02) = 2.322% kept HA ALA 47 - HN GLY 51 6.86 +/- 0.54 0.701% * 0.6956% (0.57 0.02 0.02) = 0.007% HA1 GLY 109 - HN GLY 51 13.87 +/- 0.65 0.009% * 1.1858% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN GLY 51 13.84 +/- 0.51 0.009% * 0.5509% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 51 18.72 +/- 0.57 0.002% * 0.8440% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 51 28.90 +/- 0.46 0.000% * 0.4191% (0.34 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 394 (4.26, 9.57, 121.38 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 3.09, residual support = 9.83: O HA1 GLY 51 - HN GLY 51 2.39 +/- 0.28 99.945% * 97.1098% (0.92 3.09 9.83) = 100.000% kept HA ALA 57 - HN GLY 51 10.26 +/- 0.80 0.034% * 0.6738% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN GLY 51 10.45 +/- 0.71 0.015% * 0.1890% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - HN GLY 51 15.51 +/- 0.64 0.002% * 0.5196% (0.76 0.02 0.02) = 0.000% HA ASP- 44 - HN GLY 51 13.97 +/- 0.35 0.003% * 0.1514% (0.22 0.02 0.02) = 0.000% HA SER 85 - HN GLY 51 18.88 +/- 0.80 0.000% * 0.1890% (0.28 0.02 0.02) = 0.000% HA SER 117 - HN GLY 51 22.76 +/- 0.69 0.000% * 0.2098% (0.31 0.02 0.02) = 0.000% HA ILE 103 - HN GLY 51 25.10 +/- 0.46 0.000% * 0.2552% (0.38 0.02 0.02) = 0.000% HA THR 39 - HN GLY 51 29.61 +/- 0.53 0.000% * 0.5679% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN GLY 51 34.05 +/- 3.29 0.000% * 0.1345% (0.20 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 395 (7.87, 8.09, 110.83 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 5.36, residual support = 29.9: T HN ARG+ 54 - HN CYS 53 2.66 +/- 0.09 99.993% * 99.1159% (0.98 10.00 5.36 29.92) = 100.000% kept T HN ASP- 62 - HN CYS 53 13.44 +/- 0.51 0.006% * 0.7343% (0.73 10.00 0.02 0.02) = 0.000% HN LEU 31 - HN CYS 53 23.41 +/- 0.58 0.000% * 0.0654% (0.65 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN CYS 53 30.01 +/- 0.49 0.000% * 0.0845% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 396 (8.10, 7.87, 121.30 ppm): 8 chemical-shift based assignments, quality = 0.848, support = 5.36, residual support = 29.9: T HN CYS 53 - HN ARG+ 54 2.66 +/- 0.09 99.991% * 99.6035% (0.85 10.00 5.36 29.92) = 100.000% kept T HN CYS 53 - HN ASP- 62 13.44 +/- 0.51 0.006% * 0.1864% (0.16 10.00 0.02 0.02) = 0.000% HN LEU 80 - HN ARG+ 54 18.55 +/- 1.08 0.001% * 0.0763% (0.65 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ASP- 62 19.13 +/- 0.44 0.001% * 0.0118% (0.10 1.00 0.02 0.02) = 0.000% HN THR 26 - HN ARG+ 54 24.47 +/- 0.91 0.000% * 0.0379% (0.32 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ARG+ 54 26.73 +/- 0.80 0.000% * 0.0629% (0.54 1.00 0.02 0.02) = 0.000% HN LEU 80 - HN ASP- 62 21.24 +/- 0.87 0.000% * 0.0143% (0.12 1.00 0.02 0.02) = 0.000% HN THR 26 - HN ASP- 62 22.61 +/- 0.41 0.000% * 0.0071% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 397 (7.67, 7.87, 121.30 ppm): 6 chemical-shift based assignments, quality = 0.22, support = 0.02, residual support = 0.02: HN GLN 17 - HN ASP- 62 10.83 +/- 0.41 75.938% * 4.3392% (0.10 0.02 0.02) = 58.603% kept HD21 ASN 69 - HN ASP- 62 13.90 +/- 0.90 18.318% * 5.8573% (0.14 0.02 0.02) = 19.083% kept HN TRP 87 - HN ARG+ 54 19.82 +/- 0.48 2.056% * 29.7440% (0.69 0.02 0.02) = 10.876% kept HN GLN 17 - HN ARG+ 54 20.32 +/- 0.93 1.817% * 23.1904% (0.54 0.02 0.02) = 7.492% kept HD21 ASN 69 - HN ARG+ 54 25.49 +/- 0.97 0.458% * 31.3037% (0.72 0.02 0.02) = 2.547% kept HN TRP 87 - HN ASP- 62 21.09 +/- 0.31 1.413% * 5.5654% (0.13 0.02 0.02) = 1.399% kept Distance limit 3.69 A violated in 20 structures by 6.64 A, eliminated. Peak unassigned. Peak 400 (7.83, 7.59, 115.08 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 3.94, residual support = 15.8: HN PHE 55 - HN ILE 56 2.28 +/- 0.11 99.888% * 99.1179% (0.95 3.94 15.84) = 100.000% kept HN ASP- 62 - HN ILE 56 9.93 +/- 0.62 0.016% * 0.1640% (0.31 0.02 0.02) = 0.000% HN ALA 88 - HZ2 TRP 87 8.43 +/- 0.08 0.041% * 0.0200% (0.04 0.02 4.77) = 0.000% HN LEU 31 - HZ2 TRP 87 8.10 +/- 0.42 0.055% * 0.0087% (0.02 0.02 2.13) = 0.000% HN ALA 88 - HN ILE 56 19.14 +/- 0.60 0.000% * 0.4610% (0.87 0.02 0.02) = 0.000% HN LEU 31 - HN ILE 56 23.29 +/- 0.79 0.000% * 0.1995% (0.38 0.02 0.02) = 0.000% HN PHE 55 - HZ2 TRP 87 21.89 +/- 0.55 0.000% * 0.0218% (0.04 0.02 0.02) = 0.000% HN ASP- 62 - HZ2 TRP 87 19.39 +/- 0.60 0.000% * 0.0071% (0.01 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 401 (7.40, 7.59, 115.08 ppm): 8 chemical-shift based assignments, quality = 0.866, support = 0.02, residual support = 20.0: HN ALA 57 - HN ILE 56 3.36 +/- 0.94 99.787% * 27.9341% (0.87 0.02 19.99) = 99.877% kept HE21 GLN 116 - HN ILE 56 12.90 +/- 0.88 0.096% * 25.7864% (0.80 0.02 0.02) = 0.089% HN ALA 120 - HN ILE 56 14.41 +/- 0.61 0.039% * 13.2392% (0.41 0.02 0.02) = 0.019% HE21 GLN 90 - HN ILE 56 17.86 +/- 1.67 0.012% * 28.8809% (0.90 0.02 0.02) = 0.013% HE21 GLN 90 - HZ2 TRP 87 13.73 +/- 1.42 0.048% * 1.2534% (0.04 0.02 0.02) = 0.002% HN ALA 57 - HZ2 TRP 87 19.22 +/- 1.07 0.009% * 1.2123% (0.04 0.02 0.02) = 0.000% HN ALA 120 - HZ2 TRP 87 20.24 +/- 0.69 0.005% * 0.5746% (0.02 0.02 0.02) = 0.000% HE21 GLN 116 - HZ2 TRP 87 22.78 +/- 0.99 0.003% * 1.1191% (0.03 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 9 structures by 0.58 A, eliminated. Peak unassigned. Peak 402 (4.41, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 0.154, support = 4.38, residual support = 115.3: O HA ILE 56 - HN ILE 56 2.93 +/- 0.01 99.123% * 83.5126% (0.15 4.38 115.30) = 99.983% kept HA PRO 58 - HN ILE 56 7.61 +/- 0.48 0.349% * 2.3387% (0.95 0.02 0.10) = 0.010% HA THR 46 - HN ILE 56 7.83 +/- 0.48 0.293% * 1.9797% (0.80 0.02 0.02) = 0.007% HA GLN 17 - HN ILE 56 16.52 +/- 0.83 0.003% * 1.7953% (0.73 0.02 0.02) = 0.000% HA VAL 42 - HZ2 TRP 87 8.39 +/- 0.52 0.192% * 0.0212% (0.01 0.02 0.02) = 0.000% HA VAL 42 - HN ILE 56 15.89 +/- 0.57 0.004% * 0.4893% (0.20 0.02 0.02) = 0.000% HA LEU 40 - HZ2 TRP 87 12.25 +/- 0.49 0.019% * 0.0896% (0.04 0.02 0.02) = 0.000% HA GLU- 15 - HN ILE 56 21.44 +/- 0.82 0.001% * 2.3860% (0.97 0.02 0.02) = 0.000% HA LEU 40 - HN ILE 56 21.90 +/- 0.61 0.001% * 2.0651% (0.84 0.02 0.02) = 0.000% HA LEU 123 - HN ILE 56 19.43 +/- 0.60 0.001% * 0.5504% (0.22 0.02 0.02) = 0.000% HA THR 46 - HZ2 TRP 87 14.65 +/- 0.33 0.006% * 0.0859% (0.03 0.02 0.02) = 0.000% HA SER 13 - HN ILE 56 27.25 +/- 1.72 0.000% * 2.3860% (0.97 0.02 0.02) = 0.000% HA GLU- 15 - HZ2 TRP 87 18.72 +/- 1.16 0.002% * 0.1035% (0.04 0.02 0.02) = 0.000% HA SER 37 - HN ILE 56 29.78 +/- 0.67 0.000% * 1.7953% (0.73 0.02 0.02) = 0.000% HA SER 37 - HZ2 TRP 87 17.98 +/- 0.45 0.002% * 0.0779% (0.03 0.02 0.02) = 0.000% HA GLN 17 - HZ2 TRP 87 19.13 +/- 0.56 0.001% * 0.0779% (0.03 0.02 0.02) = 0.000% HA PRO 58 - HZ2 TRP 87 20.65 +/- 0.75 0.001% * 0.1015% (0.04 0.02 0.02) = 0.000% HA SER 13 - HZ2 TRP 87 23.90 +/- 2.24 0.000% * 0.1035% (0.04 0.02 0.02) = 0.000% HA ILE 56 - HZ2 TRP 87 19.30 +/- 0.91 0.001% * 0.0166% (0.01 0.02 0.02) = 0.000% HA LEU 123 - HZ2 TRP 87 21.76 +/- 1.15 0.001% * 0.0239% (0.01 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 403 (7.59, 7.41, 127.14 ppm): 7 chemical-shift based assignments, quality = 0.97, support = 0.0198, residual support = 19.5: HN ILE 56 - HN ALA 57 3.36 +/- 0.94 97.472% * 21.0005% (0.98 0.02 19.99) = 97.650% kept HN LEU 63 - HN ALA 57 8.38 +/- 0.66 1.516% * 19.7775% (0.92 0.02 0.02) = 1.430% kept HN LYS+ 111 - HN ALA 57 8.93 +/- 0.69 0.991% * 19.2143% (0.90 0.02 0.02) = 0.909% HN ALA 84 - HN ALA 57 18.73 +/- 0.70 0.009% * 19.2143% (0.90 0.02 0.02) = 0.008% HZ2 TRP 87 - HN ALA 57 19.22 +/- 1.07 0.009% * 3.7521% (0.18 0.02 0.02) = 0.002% HD21 ASN 28 - HN ALA 57 22.12 +/- 0.75 0.003% * 6.6127% (0.31 0.02 0.02) = 0.001% HE21 GLN 32 - HN ALA 57 28.83 +/- 1.17 0.001% * 10.4285% (0.49 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 9 structures by 0.54 A, eliminated. Peak unassigned. Peak 404 (8.20, 7.25, 119.50 ppm): 4 chemical-shift based assignments, quality = 0.468, support = 4.37, residual support = 16.5: T HN PHE 60 - HN PHE 59 2.92 +/- 0.11 99.562% * 97.7864% (0.47 10.00 4.37 16.48) = 100.000% kept T HN THR 118 - HN PHE 59 10.19 +/- 0.41 0.057% * 0.6051% (0.29 10.00 0.02 5.85) = 0.000% HN GLN 116 - HN PHE 59 7.59 +/- 0.64 0.380% * 0.0282% (0.14 1.00 0.02 0.02) = 0.000% T HN GLU- 15 - HN PHE 59 19.09 +/- 0.62 0.001% * 1.5803% (0.76 10.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 405 (4.37, 7.25, 119.50 ppm): 7 chemical-shift based assignments, quality = 0.299, support = 4.35, residual support = 50.6: O HA PHE 59 - HN PHE 59 2.73 +/- 0.03 79.128% * 60.9839% (0.24 4.87 55.69) = 86.567% kept HA ILE 56 - HN PHE 59 3.52 +/- 0.44 20.843% * 35.9243% (0.69 0.99 17.53) = 13.432% kept HA ASP- 113 - HN PHE 59 10.86 +/- 0.65 0.022% * 0.7278% (0.69 0.02 0.02) = 0.000% HA LEU 123 - HN PHE 59 13.93 +/- 0.54 0.005% * 0.6498% (0.62 0.02 0.02) = 0.000% HA LYS+ 99 - HN PHE 59 18.80 +/- 0.35 0.001% * 0.8044% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HN PHE 59 17.71 +/- 0.40 0.001% * 0.1606% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN PHE 59 24.16 +/- 0.39 0.000% * 0.7492% (0.71 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 406 (4.27, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 4.1, residual support = 22.7: O HA ALA 57 - HN ALA 57 2.74 +/- 0.19 99.886% * 96.3607% (0.76 4.10 22.75) = 99.999% kept HA1 GLY 51 - HN ALA 57 10.87 +/- 1.30 0.042% * 0.6022% (0.98 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 57 9.43 +/- 0.89 0.065% * 0.3232% (0.53 0.02 0.02) = 0.000% HB THR 77 - HN ALA 57 14.88 +/- 0.58 0.004% * 0.3726% (0.61 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 57 19.53 +/- 0.59 0.001% * 0.6089% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 57 19.48 +/- 1.11 0.001% * 0.4461% (0.73 0.02 0.02) = 0.000% HA THR 39 - HN ALA 57 22.04 +/- 1.04 0.000% * 0.6144% (1.00 0.02 0.02) = 0.000% HA SER 85 - HN ALA 57 20.41 +/- 0.67 0.001% * 0.3726% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN ALA 57 29.54 +/- 2.28 0.000% * 0.2991% (0.49 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 407 (4.38, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.976, support = 4.14, residual support = 20.1: O HA ILE 56 - HN ALA 57 2.82 +/- 0.41 95.131% * 66.8538% (0.99 4.10 19.99) = 97.645% kept HA PRO 58 - HN ALA 57 4.72 +/- 0.23 4.847% * 31.6514% (0.34 5.64 24.68) = 2.355% kept HA ASP- 113 - HN ALA 57 12.25 +/- 0.98 0.016% * 0.1862% (0.57 0.02 0.02) = 0.000% HA LEU 123 - HN ALA 57 17.10 +/- 1.09 0.002% * 0.3281% (1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 57 20.72 +/- 1.12 0.001% * 0.2949% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 57 19.74 +/- 1.04 0.001% * 0.1601% (0.49 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 57 18.63 +/- 0.51 0.001% * 0.1015% (0.31 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 57 25.75 +/- 0.96 0.000% * 0.3224% (0.98 0.02 0.02) = 0.000% HA SER 13 - HN ALA 57 24.52 +/- 1.59 0.000% * 0.1015% (0.31 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 408 (8.20, 7.72, 117.18 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 5.39, residual support = 41.6: T HN PHE 60 - HN ALA 61 2.50 +/- 0.11 99.978% * 97.7864% (0.61 10.00 5.39 41.62) = 100.000% kept T HN THR 118 - HN ALA 61 12.76 +/- 0.36 0.006% * 0.6051% (0.38 10.00 0.02 0.02) = 0.000% T HN GLU- 15 - HN ALA 61 15.08 +/- 0.66 0.002% * 1.5803% (0.98 10.00 0.02 0.02) = 0.000% HN GLN 116 - HN ALA 61 11.11 +/- 0.51 0.014% * 0.0282% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 409 (7.27, 7.72, 117.18 ppm): 5 chemical-shift based assignments, quality = 0.528, support = 4.29, residual support = 29.8: QD PHE 60 - HN ALA 61 3.95 +/- 0.75 53.929% * 49.1450% (0.57 4.77 41.62) = 70.925% kept HN PHE 59 - HN ALA 61 4.18 +/- 0.17 42.262% * 24.0950% (0.41 3.22 0.87) = 27.251% kept QE PHE 59 - HN ALA 61 6.75 +/- 0.71 2.574% * 26.3121% (0.80 1.80 0.87) = 1.812% kept HN LYS+ 66 - HN ALA 61 7.56 +/- 0.35 1.233% * 0.3571% (0.98 0.02 0.02) = 0.012% HN LYS+ 81 - HN ALA 61 20.77 +/- 0.55 0.003% * 0.0908% (0.25 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 410 (4.40, 7.72, 117.18 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 1.14, residual support = 1.13: HA PRO 58 - HN ALA 61 3.24 +/- 0.15 98.368% * 90.6559% (0.97 1.14 1.14) = 99.987% kept HA ILE 56 - HN ALA 61 6.92 +/- 0.39 1.115% * 0.6796% (0.41 0.02 0.02) = 0.008% HA GLN 17 - HN ALA 61 8.33 +/- 0.52 0.380% * 0.6204% (0.38 0.02 0.02) = 0.003% HA THR 46 - HN ALA 61 10.59 +/- 0.47 0.087% * 0.7411% (0.45 0.02 0.02) = 0.001% HA GLU- 15 - HN ALA 61 13.49 +/- 0.39 0.020% * 1.5637% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN ALA 61 14.05 +/- 0.45 0.016% * 0.8697% (0.53 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 61 16.00 +/- 0.39 0.007% * 1.6530% (1.00 0.02 0.02) = 0.000% HA SER 13 - HN ALA 61 19.53 +/- 1.33 0.002% * 1.5637% (0.95 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 61 17.50 +/- 0.50 0.004% * 0.4122% (0.25 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 61 21.93 +/- 0.44 0.001% * 0.6204% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN ALA 61 22.63 +/- 0.61 0.001% * 0.6204% (0.38 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 411 (4.28, 7.72, 117.18 ppm): 12 chemical-shift based assignments, quality = 0.411, support = 2.0, residual support = 1.98: HA ALA 57 - HN ALA 61 4.22 +/- 0.25 98.291% * 84.4592% (0.41 2.00 1.98) = 99.964% kept HA ASP- 44 - HN ALA 61 8.65 +/- 0.38 1.541% * 1.7826% (0.87 0.02 0.02) = 0.033% HA1 GLY 51 - HN ALA 61 15.41 +/- 0.53 0.044% * 1.4923% (0.73 0.02 0.02) = 0.001% HB THR 77 - HN ALA 61 16.90 +/- 0.49 0.026% * 1.8971% (0.92 0.02 0.02) = 0.001% HA ILE 103 - HN ALA 61 17.85 +/- 0.45 0.019% * 2.0144% (0.98 0.02 0.02) = 0.000% HA THR 39 - HN ALA 61 17.59 +/- 0.56 0.020% * 1.7165% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 61 19.86 +/- 0.42 0.010% * 1.8430% (0.90 0.02 0.02) = 0.000% HA SER 85 - HN ALA 61 21.52 +/- 0.43 0.006% * 1.8971% (0.92 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 61 16.57 +/- 0.61 0.029% * 0.3171% (0.15 0.02 0.02) = 0.000% HA MET 11 - HN ALA 61 24.73 +/- 1.94 0.003% * 1.7165% (0.84 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 61 22.13 +/- 1.05 0.005% * 0.4575% (0.22 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 61 22.45 +/- 0.46 0.005% * 0.4067% (0.20 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.07 A, kept. Peak 412 (7.86, 7.59, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.86, residual support = 42.5: T HN ASP- 62 - HN LEU 63 2.49 +/- 0.08 99.991% * 99.7221% (0.98 10.00 5.86 42.49) = 100.000% kept HN ARG+ 54 - HN LEU 63 14.36 +/- 0.70 0.003% * 0.0939% (0.92 1.00 0.02 0.02) = 0.000% HN PHE 55 - HN LEU 63 13.21 +/- 0.80 0.005% * 0.0382% (0.38 1.00 0.02 0.02) = 0.000% HN LEU 31 - HN LEU 63 18.13 +/- 0.32 0.001% * 0.0962% (0.95 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN LEU 63 19.84 +/- 0.48 0.000% * 0.0495% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 413 (6.47, 7.59, 120.97 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 6.91, residual support = 54.8: T HN ALA 64 - HN LEU 63 2.75 +/- 0.11 100.000% *100.0000% (0.97 10.00 6.91 54.83) = 100.000% kept Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 414 (6.91, 6.46, 118.53 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.61, residual support = 27.8: T HN LYS+ 65 - HN ALA 64 2.56 +/- 0.12 100.000% *100.0000% (0.97 10.00 4.61 27.75) = 100.000% kept Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 415 (7.59, 6.46, 118.53 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 6.91, residual support = 54.8: HN LEU 63 - HN ALA 64 2.75 +/- 0.11 99.983% * 99.0175% (0.99 6.91 54.83) = 100.000% kept HN ILE 56 - HN ALA 64 12.94 +/- 0.80 0.010% * 0.2734% (0.95 0.02 0.02) = 0.000% HN LYS+ 111 - HN ALA 64 15.29 +/- 0.68 0.004% * 0.1753% (0.61 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 64 17.21 +/- 0.60 0.002% * 0.1188% (0.41 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 64 19.61 +/- 0.33 0.001% * 0.1753% (0.61 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 64 20.29 +/- 0.30 0.001% * 0.1753% (0.61 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 64 22.46 +/- 1.03 0.000% * 0.0643% (0.22 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 416 (6.47, 6.90, 114.80 ppm): 1 chemical-shift based assignment, quality = 0.667, support = 4.61, residual support = 27.8: T HN ALA 64 - HN LYS+ 65 2.56 +/- 0.12 100.000% *100.0000% (0.67 10.00 4.61 27.75) = 100.000% kept Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 417 (7.27, 6.90, 114.80 ppm): 5 chemical-shift based assignments, quality = 0.677, support = 6.12, residual support = 26.9: HN LYS+ 66 - HN LYS+ 65 2.51 +/- 0.15 99.554% * 99.3289% (0.68 6.12 26.93) = 99.999% kept QD PHE 60 - HN LYS+ 65 6.61 +/- 0.27 0.334% * 0.1874% (0.39 0.02 0.02) = 0.001% QE PHE 59 - HN LYS+ 65 9.00 +/- 0.55 0.055% * 0.2651% (0.55 0.02 0.02) = 0.000% HN PHE 59 - HN LYS+ 65 8.84 +/- 0.28 0.057% * 0.1361% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - HN LYS+ 65 24.38 +/- 0.40 0.000% * 0.0825% (0.17 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 418 (4.22, 6.90, 114.80 ppm): 4 chemical-shift based assignments, quality = 0.667, support = 1.0, residual support = 3.75: HA ASP- 62 - HN LYS+ 65 3.26 +/- 0.21 99.990% * 96.2317% (0.67 1.00 3.75) = 100.000% kept HA SER 117 - HN LYS+ 65 15.84 +/- 0.48 0.008% * 1.4460% (0.50 0.02 0.02) = 0.000% HB THR 26 - HN LYS+ 65 20.37 +/- 0.49 0.002% * 1.9736% (0.68 0.02 0.02) = 0.000% HA SER 82 - HN LYS+ 65 26.41 +/- 0.42 0.000% * 0.3487% (0.12 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 419 (6.91, 7.27, 117.25 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 6.12, residual support = 26.9: T HN LYS+ 65 - HN LYS+ 66 2.51 +/- 0.15 100.000% *100.0000% (0.97 10.00 6.12 26.93) = 100.000% kept Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 420 (4.08, 7.27, 117.25 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.05, residual support = 112.3: O HA LYS+ 66 - HN LYS+ 66 2.91 +/- 0.02 99.999% * 99.7583% (0.97 5.05 112.35) = 100.000% kept HA GLU- 36 - HN LYS+ 66 21.88 +/- 0.47 0.001% * 0.1396% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 66 25.38 +/- 0.37 0.000% * 0.1021% (0.25 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 421 (6.95, 7.34, 119.88 ppm): 2 chemical-shift based assignments, quality = 0.0762, support = 2.62, residual support = 46.5: HD22 ASN 28 - HE3 TRP 27 4.84 +/- 0.11 99.981% * 94.2724% (0.08 2.62 46.48) = 99.999% kept HD22 ASN 28 - HN LEU 67 20.31 +/- 0.42 0.019% * 5.7276% (0.61 0.02 0.02) = 0.001% Distance limit 4.26 A violated in 7 structures by 0.58 A, kept. Peak 422 (4.99, 7.34, 119.88 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.04, residual support = 59.8: O HA LEU 67 - HN LEU 67 2.76 +/- 0.29 99.975% * 99.8754% (1.00 6.04 59.79) = 100.000% kept HA ASP- 76 - HE3 TRP 27 11.55 +/- 0.50 0.022% * 0.0093% (0.03 0.02 0.02) = 0.000% HA LEU 67 - HE3 TRP 27 16.26 +/- 1.28 0.002% * 0.0416% (0.13 0.02 0.02) = 0.000% HA ASP- 76 - HN LEU 67 19.88 +/- 0.39 0.001% * 0.0738% (0.22 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 423 (4.08, 7.34, 119.88 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 4.48, residual support = 10.6: O HA LYS+ 66 - HN LEU 67 3.53 +/- 0.09 99.924% * 99.6375% (0.97 4.48 10.60) = 100.000% kept HA LYS+ 81 - HE3 TRP 27 12.58 +/- 0.43 0.050% * 0.0145% (0.03 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 67 19.82 +/- 0.49 0.003% * 0.1573% (0.34 0.02 0.02) = 0.000% HA GLU- 36 - HE3 TRP 27 14.93 +/- 0.21 0.018% * 0.0198% (0.04 0.02 0.02) = 0.000% HA LYS+ 66 - HE3 TRP 27 19.31 +/- 0.43 0.004% * 0.0560% (0.12 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 67 25.16 +/- 0.34 0.001% * 0.1150% (0.25 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 424 (7.97, 8.82, 114.58 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 4.26, residual support = 28.0: T HN VAL 70 - HN ASN 69 2.19 +/- 0.48 99.997% * 99.9644% (0.87 10.00 4.26 27.99) = 100.000% kept HN LYS+ 33 - HN ASN 69 14.14 +/- 0.33 0.003% * 0.0356% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.01 A, kept. Peak 425 (4.69, 8.82, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 5.45, residual support = 61.2: O HA ASN 69 - HN ASN 69 2.83 +/- 0.12 99.991% * 99.3534% (0.76 5.45 61.18) = 100.000% kept HA VAL 43 - HN ASN 69 13.52 +/- 0.54 0.009% * 0.2324% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASN 69 21.84 +/- 0.53 0.000% * 0.4142% (0.87 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 426 (6.65, 7.68, 113.30 ppm): 3 chemical-shift based assignments, quality = 0.518, support = 3.25, residual support = 61.2: O T HD22 ASN 69 - HD21 ASN 69 1.73 +/- 0.00 100.000% * 99.9103% (0.52 10.00 3.25 61.18) = 100.000% kept HE22 GLN 30 - HD21 ASN 69 14.70 +/- 2.44 0.000% * 0.0656% (0.34 1.00 0.02 0.02) = 0.000% HN TRP 49 - HD21 ASN 69 29.44 +/- 1.01 0.000% * 0.0241% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 427 (7.69, 6.66, 113.30 ppm): 4 chemical-shift based assignments, quality = 0.518, support = 3.25, residual support = 61.2: O HD21 ASN 69 - HD22 ASN 69 1.73 +/- 0.00 99.999% * 98.5187% (0.52 3.25 61.18) = 100.000% kept HN GLN 17 - HD22 ASN 69 11.83 +/- 1.41 0.001% * 0.6562% (0.56 0.02 0.02) = 0.000% HN TRP 87 - HD22 ASN 69 23.69 +/- 1.27 0.000% * 0.6221% (0.53 0.02 0.02) = 0.000% HE3 TRP 87 - HD22 ASN 69 20.14 +/- 1.26 0.000% * 0.2030% (0.17 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 428 (6.97, 7.98, 124.64 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 1.5, residual support = 35.9: QE PHE 72 - HN VAL 70 3.52 +/- 0.55 99.988% * 97.1675% (0.45 1.50 35.86) = 100.000% kept HD22 ASN 28 - HN VAL 70 17.39 +/- 0.43 0.012% * 2.8325% (0.98 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 1 structures by 0.05 A, kept. Peak 429 (8.81, 7.98, 124.64 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 4.26, residual support = 28.0: T HN ASN 69 - HN VAL 70 2.19 +/- 0.48 99.993% * 99.8277% (0.76 10.00 4.26 27.99) = 100.000% kept HN ASP- 44 - HN VAL 70 12.57 +/- 0.22 0.006% * 0.0259% (0.20 1.00 0.02 0.02) = 0.000% HN ASN 28 - HN VAL 70 17.57 +/- 0.50 0.001% * 0.1236% (0.95 1.00 0.02 0.02) = 0.000% HN GLU- 25 - HN VAL 70 21.65 +/- 0.56 0.000% * 0.0229% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.01 A, kept. Peak 430 (4.69, 7.99, 124.64 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 3.73, residual support = 28.0: O HA ASN 69 - HN VAL 70 3.18 +/- 0.32 99.949% * 99.0419% (0.87 3.73 27.99) = 100.000% kept HA VAL 43 - HN VAL 70 11.57 +/- 0.31 0.049% * 0.3948% (0.65 0.02 0.02) = 0.000% HA HIS 22 - HN VAL 70 20.05 +/- 0.63 0.002% * 0.5633% (0.93 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 431 (4.03, 7.98, 124.64 ppm): 8 chemical-shift based assignments, quality = 0.72, support = 4.21, residual support = 83.6: O HA VAL 70 - HN VAL 70 2.91 +/- 0.02 94.656% * 97.8278% (0.72 4.21 83.67) = 99.978% kept HA1 GLY 16 - HN VAL 70 6.53 +/- 1.86 5.088% * 0.3884% (0.60 0.02 0.02) = 0.021% HB2 SER 37 - HN VAL 70 9.26 +/- 0.95 0.111% * 0.5911% (0.91 0.02 0.02) = 0.001% HA VAL 18 - HN VAL 70 9.00 +/- 0.74 0.122% * 0.1597% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 70 12.53 +/- 0.70 0.016% * 0.2633% (0.41 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 70 15.51 +/- 0.98 0.005% * 0.4650% (0.72 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 70 16.88 +/- 0.58 0.003% * 0.1780% (0.28 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 70 25.18 +/- 0.92 0.000% * 0.1267% (0.20 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 432 (4.65, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.54, residual support = 136.7: O HA LEU 71 - HN LEU 71 2.89 +/- 0.02 99.794% * 99.8174% (1.00 6.54 136.69) = 100.000% kept HA VAL 43 - HN LEU 71 8.23 +/- 0.36 0.194% * 0.0680% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN LEU 71 13.04 +/- 0.24 0.012% * 0.1146% (0.38 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 433 (4.01, 8.15, 128.27 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.15, residual support = 32.6: O HA VAL 70 - HN LEU 71 2.29 +/- 0.02 99.858% * 98.1632% (1.00 5.15 32.60) = 100.000% kept HA VAL 18 - HN LEU 71 8.70 +/- 0.45 0.035% * 0.2617% (0.69 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 71 8.43 +/- 0.67 0.045% * 0.1855% (0.49 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 71 9.94 +/- 0.41 0.016% * 0.3305% (0.87 0.02 0.02) = 0.000% HA1 GLY 16 - HN LEU 71 9.34 +/- 1.63 0.042% * 0.0754% (0.20 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 71 13.32 +/- 0.42 0.003% * 0.2767% (0.73 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 71 16.07 +/- 0.67 0.001% * 0.3810% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN LEU 71 21.12 +/- 0.95 0.000% * 0.2311% (0.61 0.02 0.02) = 0.000% HA SER 48 - HN LEU 71 22.93 +/- 0.42 0.000% * 0.0950% (0.25 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 434 (4.88, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.0, residual support = 4.0: HA VAL 41 - HN LEU 71 3.64 +/- 0.34 99.768% * 98.6149% (1.00 2.00 4.00) = 99.998% kept HA HIS 122 - HN LEU 71 10.65 +/- 0.74 0.205% * 0.8255% (0.84 0.02 0.02) = 0.002% HA PHE 45 - HN LEU 71 14.57 +/- 0.32 0.027% * 0.5596% (0.57 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.04 A, kept. Peak 435 (8.93, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 3.25, residual support = 4.64: HN VAL 42 - HN LEU 71 3.89 +/- 0.30 96.541% * 98.4157% (0.61 3.25 4.64) = 99.975% kept HN LEU 73 - HN LEU 71 7.13 +/- 0.19 2.764% * 0.6056% (0.61 0.02 0.02) = 0.018% HN ILE 19 - HN LEU 71 8.94 +/- 0.22 0.695% * 0.9787% (0.98 0.02 0.02) = 0.007% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 436 (6.67, 9.36, 127.59 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 5.41, residual support = 85.9: QD PHE 72 - HN PHE 72 3.10 +/- 0.38 99.801% * 98.8797% (0.45 5.41 85.92) = 99.999% kept HD22 ASN 69 - HN PHE 72 10.08 +/- 0.88 0.126% * 0.5925% (0.73 0.02 0.02) = 0.001% QE PHE 45 - HN PHE 72 10.70 +/- 0.22 0.072% * 0.5278% (0.65 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 437 (5.26, 9.36, 127.59 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 5.14, residual support = 85.9: O HA PHE 72 - HN PHE 72 2.93 +/- 0.00 100.000% *100.0000% (0.53 5.14 85.92) = 100.000% kept Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 438 (4.65, 9.36, 127.59 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.28, residual support = 19.7: O HA LEU 71 - HN PHE 72 2.19 +/- 0.02 99.875% * 99.7739% (1.00 5.28 19.70) = 100.000% kept HA VAL 43 - HN PHE 72 6.91 +/- 0.25 0.105% * 0.0842% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN PHE 72 9.03 +/- 0.21 0.021% * 0.1419% (0.38 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 439 (4.83, 9.36, 127.59 ppm): 5 chemical-shift based assignments, quality = 0.446, support = 0.02, residual support = 0.02: HA PHE 45 - HN PHE 72 12.16 +/- 0.31 63.385% * 7.2068% (0.18 0.02 0.02) = 38.721% kept HA THR 23 - HN PHE 72 15.81 +/- 0.37 13.189% * 29.8815% (0.73 0.02 0.02) = 33.408% kept HB THR 23 - HN PHE 72 15.86 +/- 0.62 13.190% * 9.1616% (0.22 0.02 0.02) = 10.243% kept HA LEU 80 - HN PHE 72 17.35 +/- 0.69 7.731% * 14.0368% (0.34 0.02 0.02) = 9.199% kept HA ASP- 78 - HN PHE 72 20.83 +/- 0.12 2.504% * 39.7133% (0.97 0.02 0.02) = 8.430% kept Distance limit 4.23 A violated in 20 structures by 7.03 A, eliminated. Peak unassigned. Peak 440 (7.61, 8.95, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 0.778, residual support = 0.89: QE PHE 60 - HN LEU 73 2.31 +/- 0.83 99.662% * 87.5601% (0.49 0.78 0.89) = 99.987% kept HZ2 TRP 87 - HN LEU 73 10.35 +/- 0.65 0.146% * 4.5817% (0.99 0.02 0.02) = 0.008% HN LEU 63 - HN LEU 73 9.34 +/- 0.50 0.149% * 1.9004% (0.41 0.02 0.02) = 0.003% HD21 ASN 28 - HN LEU 73 11.99 +/- 0.52 0.036% * 4.5311% (0.98 0.02 0.13) = 0.002% HN ILE 56 - HN LEU 73 14.41 +/- 0.74 0.007% * 1.4268% (0.31 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 1 structures by 0.03 A, kept. Peak 441 (5.57, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 6.3, residual support = 166.1: O HA LEU 73 - HN LEU 73 2.91 +/- 0.02 100.000% *100.0000% (0.95 6.30 166.09) = 100.000% kept Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 442 (5.26, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 5.13, residual support = 39.5: O HA PHE 72 - HN LEU 73 2.22 +/- 0.03 100.000% *100.0000% (0.53 5.13 39.53) = 100.000% kept Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 443 (4.66, 8.95, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.53, support = 3.81, residual support = 8.16: HA VAL 43 - HN LEU 73 3.23 +/- 0.28 95.903% * 70.0197% (0.53 3.85 8.25) = 98.873% kept HA LEU 71 - HN LEU 73 6.00 +/- 0.15 2.583% * 29.5573% (0.84 1.02 0.02) = 1.124% kept HA ALA 20 - HN LEU 73 6.65 +/- 0.27 1.408% * 0.0936% (0.14 0.02 0.02) = 0.002% HA HIS 22 - HN LEU 73 11.18 +/- 0.57 0.062% * 0.1369% (0.20 0.02 0.02) = 0.000% HA ASN 69 - HN LEU 73 11.93 +/- 0.20 0.043% * 0.1924% (0.28 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 444 (7.90, 8.48, 121.30 ppm): 5 chemical-shift based assignments, quality = 0.124, support = 3.05, residual support = 8.55: T HN CYS 21 - HN LYS+ 74 2.46 +/- 0.30 99.994% * 95.8247% (0.12 10.00 3.05 8.55) = 100.000% kept T HN ILE 119 - HN LYS+ 74 17.25 +/- 0.51 0.001% * 3.0978% (0.40 10.00 0.02 0.02) = 0.000% HN ILE 89 - HN LYS+ 74 14.62 +/- 0.31 0.003% * 0.4381% (0.57 1.00 0.02 0.02) = 0.000% HN SER 37 - HN LYS+ 74 17.07 +/- 0.54 0.001% * 0.5176% (0.67 1.00 0.02 0.02) = 0.000% HN LYS+ 38 - HN LYS+ 74 18.13 +/- 0.47 0.001% * 0.1218% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 445 (8.94, 8.48, 121.30 ppm): 4 chemical-shift based assignments, quality = 0.56, support = 3.88, residual support = 15.0: T HN ILE 19 - HN LYS+ 74 4.13 +/- 0.21 59.388% * 72.7152% (0.54 10.00 3.25 8.47) = 79.884% kept HN LEU 73 - HN LYS+ 74 4.42 +/- 0.03 40.007% * 27.1807% (0.64 1.00 6.37 40.72) = 20.115% kept HN VAL 42 - HN LYS+ 74 8.99 +/- 0.39 0.594% * 0.0853% (0.64 1.00 0.02 0.02) = 0.001% HN LYS+ 106 - HN LYS+ 74 17.26 +/- 0.29 0.011% * 0.0188% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 446 (5.56, 8.48, 121.30 ppm): 1 chemical-shift based assignment, quality = 0.684, support = 5.51, residual support = 40.7: O HA LEU 73 - HN LYS+ 74 2.48 +/- 0.08 100.000% *100.0000% (0.68 5.51 40.72) = 100.000% kept Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 447 (4.90, 8.48, 121.30 ppm): 4 chemical-shift based assignments, quality = 0.197, support = 6.1, residual support = 178.3: O HA LYS+ 74 - HN LYS+ 74 2.94 +/- 0.00 99.947% * 98.1588% (0.20 6.10 178.27) = 100.000% kept HA VAL 41 - HN LYS+ 74 10.68 +/- 0.38 0.044% * 0.2290% (0.14 0.02 0.02) = 0.000% HA MET 92 - HN LYS+ 74 14.62 +/- 0.95 0.007% * 1.0035% (0.61 0.02 0.02) = 0.000% HA HIS 122 - HN LYS+ 74 18.83 +/- 0.56 0.001% * 0.6087% (0.37 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 448 (4.63, 8.48, 121.30 ppm): 2 chemical-shift based assignments, quality = 0.684, support = 3.74, residual support = 8.68: HA ALA 20 - HN LYS+ 74 2.35 +/- 0.26 99.966% * 99.7092% (0.68 3.74 8.68) = 100.000% kept HA LEU 71 - HN LYS+ 74 9.21 +/- 0.14 0.034% * 0.2908% (0.37 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 449 (4.91, 8.53, 128.95 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 6.02, residual support = 32.2: O HA LYS+ 74 - HN VAL 75 2.25 +/- 0.04 99.985% * 99.3361% (0.61 6.02 32.18) = 100.000% kept HA MET 92 - HN VAL 75 10.33 +/- 1.00 0.015% * 0.5428% (1.00 0.02 0.02) = 0.000% HA HIS 122 - HN VAL 75 19.35 +/- 0.51 0.000% * 0.1211% (0.22 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 450 (4.99, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.223, support = 3.72, residual support = 36.2: O HA ASP- 76 - HN ASP- 76 2.88 +/- 0.04 99.999% * 97.6487% (0.22 3.72 36.16) = 100.000% kept HA LEU 67 - HN ASP- 76 21.11 +/- 1.25 0.001% * 2.3513% (1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.50, 9.14, 128.89 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 3.42, residual support = 9.35: O HA VAL 107 - HN VAL 108 2.20 +/- 0.01 99.935% * 97.6608% (0.65 3.42 9.35) = 100.000% kept HA LYS+ 111 - HN VAL 108 7.70 +/- 0.27 0.056% * 0.1747% (0.20 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 108 11.35 +/- 1.07 0.007% * 0.7067% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 108 13.37 +/- 0.49 0.002% * 0.6062% (0.69 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 108 19.63 +/- 0.43 0.000% * 0.8517% (0.97 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 452 (8.52, 9.27, 119.07 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.58, residual support = 29.1: T HN ASP- 78 - HN THR 77 2.78 +/- 0.02 98.958% * 99.9203% (0.98 10.00 5.58 29.08) = 99.999% kept HN VAL 75 - HN THR 77 5.97 +/- 0.22 1.040% * 0.0618% (0.61 1.00 0.02 0.34) = 0.001% HN LYS+ 112 - HN THR 77 17.83 +/- 0.57 0.001% * 0.0179% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 453 (9.28, 8.52, 119.25 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 5.58, residual support = 29.1: T HN THR 77 - HN ASP- 78 2.78 +/- 0.02 100.000% *100.0000% (1.00 10.00 5.58 29.08) = 100.000% kept Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 454 (8.02, 8.52, 119.25 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.77, residual support = 16.1: T HN GLU- 79 - HN ASP- 78 2.41 +/- 0.08 99.981% * 99.9158% (0.99 10.00 3.77 16.05) = 100.000% kept HN THR 94 - HN ASP- 78 10.12 +/- 0.42 0.019% * 0.0842% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 455 (8.53, 8.02, 121.50 ppm): 2 chemical-shift based assignments, quality = 0.563, support = 3.77, residual support = 16.1: T HN ASP- 78 - HN GLU- 79 2.41 +/- 0.08 99.915% * 99.9001% (0.56 10.00 3.77 16.05) = 100.000% kept HN VAL 75 - HN GLU- 79 7.86 +/- 0.12 0.085% * 0.0999% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 458 (4.27, 8.02, 121.50 ppm): 9 chemical-shift based assignments, quality = 0.604, support = 4.26, residual support = 54.8: O HA GLU- 79 - HN GLU- 79 2.89 +/- 0.04 97.720% * 97.3710% (0.60 4.26 54.78) = 99.993% kept HB THR 77 - HN GLU- 79 5.48 +/- 0.25 2.222% * 0.2799% (0.37 0.02 0.02) = 0.007% HA SER 85 - HN GLU- 79 11.50 +/- 0.33 0.025% * 0.2799% (0.37 0.02 0.02) = 0.000% HA ASP- 44 - HN GLU- 79 11.82 +/- 0.17 0.021% * 0.2428% (0.32 0.02 0.02) = 0.000% HA1 GLY 51 - HN GLU- 79 14.91 +/- 0.51 0.005% * 0.4524% (0.60 0.02 0.02) = 0.000% HA ALA 57 - HN GLU- 79 14.91 +/- 0.54 0.005% * 0.3527% (0.47 0.02 0.02) = 0.000% HA ILE 103 - HN GLU- 79 20.71 +/- 0.37 0.001% * 0.3351% (0.44 0.02 0.02) = 0.000% HA THR 39 - HN GLU- 79 25.13 +/- 0.37 0.000% * 0.4615% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN GLU- 79 28.99 +/- 3.97 0.000% * 0.2246% (0.30 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 459 (4.86, 8.02, 121.50 ppm): 4 chemical-shift based assignments, quality = 0.0825, support = 3.7, residual support = 16.0: O HA ASP- 78 - HN GLU- 79 3.52 +/- 0.07 98.933% * 93.5864% (0.08 3.70 16.05) = 99.957% kept HA PHE 45 - HN GLU- 79 7.51 +/- 0.17 1.062% * 3.7062% (0.60 0.02 0.02) = 0.042% HA VAL 41 - HN GLU- 79 18.71 +/- 0.27 0.004% * 1.9673% (0.32 0.02 0.02) = 0.000% HA HIS 122 - HN GLU- 79 26.67 +/- 0.52 0.001% * 0.7400% (0.12 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 460 (5.00, 9.27, 119.07 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 4.53, residual support = 11.7: O HA ASP- 76 - HN THR 77 2.26 +/- 0.00 100.000% * 99.2768% (0.53 4.53 11.65) = 100.000% kept HA LEU 67 - HN THR 77 22.83 +/- 1.09 0.000% * 0.7232% (0.87 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 461 (4.58, 9.27, 119.07 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 1.22, residual support = 2.44: HA ALA 47 - HN THR 77 3.10 +/- 0.16 99.229% * 88.9708% (0.57 1.22 2.44) = 99.979% kept HA CYS 50 - HN THR 77 7.37 +/- 0.32 0.568% * 2.5206% (0.98 0.02 0.02) = 0.016% HA TRP 49 - HN THR 77 9.61 +/- 0.40 0.116% * 2.2306% (0.87 0.02 0.02) = 0.003% HA CYS 21 - HN THR 77 11.34 +/- 0.28 0.043% * 1.7664% (0.69 0.02 0.02) = 0.001% HA VAL 108 - HN THR 77 11.89 +/- 0.51 0.033% * 1.1529% (0.45 0.02 0.02) = 0.000% HA1 GLY 109 - HN THR 77 14.41 +/- 0.64 0.010% * 2.4817% (0.97 0.02 0.02) = 0.000% HA LYS+ 102 - HN THR 77 22.16 +/- 0.41 0.001% * 0.8772% (0.34 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 462 (4.45, 9.27, 119.07 ppm): 7 chemical-shift based assignments, quality = 0.257, support = 1.2, residual support = 11.8: HA THR 46 - HN THR 77 4.67 +/- 0.20 71.581% * 80.8939% (0.25 1.22 12.00) = 98.245% kept HA GLN 90 - HN THR 77 6.33 +/- 1.84 28.112% * 3.6403% (0.69 0.02 0.02) = 1.736% kept HA ALA 110 - HN THR 77 12.72 +/- 0.55 0.175% * 3.0004% (0.57 0.02 0.02) = 0.009% HA VAL 42 - HN THR 77 14.95 +/- 0.24 0.063% * 4.5970% (0.87 0.02 0.02) = 0.005% HA PHE 55 - HN THR 77 15.65 +/- 0.53 0.049% * 4.5970% (0.87 0.02 0.02) = 0.004% HA GLN 17 - HN THR 77 18.38 +/- 0.52 0.018% * 1.6357% (0.31 0.02 0.02) = 0.001% HA SER 37 - HN THR 77 27.67 +/- 0.42 0.002% * 1.6357% (0.31 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.25 A, kept. Peak 463 (4.29, 9.27, 119.07 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 4.01, residual support = 37.7: O HB THR 77 - HN THR 77 3.48 +/- 0.01 98.017% * 95.9473% (0.76 4.01 37.69) = 99.995% kept HA GLU- 79 - HN THR 77 7.03 +/- 0.09 1.462% * 0.1741% (0.28 0.02 0.02) = 0.003% HA ASP- 44 - HN THR 77 9.03 +/- 0.18 0.327% * 0.5230% (0.84 0.02 0.02) = 0.002% HA SER 85 - HN THR 77 11.27 +/- 0.53 0.090% * 0.4786% (0.76 0.02 0.02) = 0.000% HA ASP- 86 - HN THR 77 14.07 +/- 0.41 0.023% * 0.5014% (0.80 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 77 11.60 +/- 0.35 0.073% * 0.0966% (0.15 0.02 0.02) = 0.000% HA ILE 103 - HN THR 77 19.11 +/- 0.37 0.004% * 0.4051% (0.65 0.02 0.02) = 0.000% HA GLU- 14 - HN THR 77 22.82 +/- 0.71 0.001% * 0.4547% (0.73 0.02 0.02) = 0.000% HA LEU 104 - HN THR 77 22.27 +/- 0.27 0.001% * 0.2136% (0.34 0.02 0.02) = 0.000% HA ALA 12 - HN THR 77 27.41 +/- 2.47 0.001% * 0.5230% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN THR 77 29.60 +/- 3.67 0.000% * 0.5432% (0.87 0.02 0.02) = 0.000% HA THR 39 - HN THR 77 24.12 +/- 0.36 0.001% * 0.1394% (0.22 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 465 (8.07, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 5.02, residual support = 32.4: T HN LEU 80 - HN LYS+ 81 3.48 +/- 0.38 96.545% * 98.5772% (0.65 10.00 5.02 32.37) = 99.997% kept HN SER 85 - HN LYS+ 81 6.24 +/- 0.16 3.437% * 0.0683% (0.45 1.00 0.02 0.02) = 0.002% T HN ALA 34 - HN LYS+ 81 20.27 +/- 0.50 0.003% * 1.1646% (0.76 10.00 0.02 0.02) = 0.000% HN GLN 32 - HN LYS+ 81 17.68 +/- 0.43 0.006% * 0.1273% (0.84 1.00 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 81 17.18 +/- 0.57 0.008% * 0.0626% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.07 A, kept. Peak 466 (8.64, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.06, residual support = 12.6: T HN SER 82 - HN LYS+ 81 2.63 +/- 0.13 99.939% * 99.8569% (1.00 10.00 4.06 12.56) = 100.000% kept HN GLN 90 - HN LYS+ 81 9.71 +/- 1.47 0.061% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN LYS+ 81 20.63 +/- 0.60 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN LYS+ 81 24.21 +/- 0.81 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HN SER 117 - HN LYS+ 81 26.76 +/- 0.53 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 467 (4.82, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.47, residual support = 32.4: O HA LEU 80 - HN LYS+ 81 2.62 +/- 0.18 99.021% * 98.5679% (0.69 5.47 32.37) = 99.995% kept HA ASP- 78 - HN LYS+ 81 6.14 +/- 0.47 0.659% * 0.4962% (0.95 0.02 0.64) = 0.003% HA THR 23 - HN LYS+ 81 7.26 +/- 0.50 0.276% * 0.5141% (0.98 0.02 0.02) = 0.001% HB THR 23 - HN LYS+ 81 9.67 +/- 0.47 0.045% * 0.2760% (0.53 0.02 0.02) = 0.000% HA ASP- 105 - HN LYS+ 81 22.14 +/- 0.41 0.000% * 0.1458% (0.28 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 468 (4.10, 7.29, 121.74 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.31, residual support = 100.0: O HA LYS+ 81 - HN LYS+ 81 2.79 +/- 0.05 99.990% * 98.8987% (0.99 5.31 100.00) = 100.000% kept HA ASN 28 - HN LYS+ 81 13.37 +/- 0.43 0.009% * 0.0837% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HN LYS+ 81 20.96 +/- 0.89 0.001% * 0.2731% (0.73 0.02 0.02) = 0.000% HA GLU- 36 - HN LYS+ 81 25.98 +/- 0.52 0.000% * 0.3558% (0.95 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 81 22.25 +/- 0.44 0.000% * 0.0744% (0.20 0.02 0.02) = 0.000% HA ALA 124 - HN LYS+ 81 33.73 +/- 0.73 0.000% * 0.3142% (0.84 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 469 (4.17, 8.64, 114.33 ppm): 6 chemical-shift based assignments, quality = 0.249, support = 3.92, residual support = 33.5: O HA SER 82 - HN SER 82 2.76 +/- 0.01 99.958% * 93.7562% (0.25 3.92 33.50) = 99.999% kept HA GLU- 25 - HN SER 82 10.65 +/- 0.59 0.032% * 1.5352% (0.80 0.02 0.02) = 0.001% HA THR 26 - HN SER 82 13.54 +/- 0.62 0.008% * 0.7196% (0.38 0.02 0.02) = 0.000% HA ILE 19 - HN SER 82 18.29 +/- 0.63 0.001% * 1.8503% (0.97 0.02 0.02) = 0.000% HA CYS 53 - HN SER 82 19.02 +/- 0.62 0.001% * 1.8793% (0.98 0.02 0.02) = 0.000% HA GLU- 114 - HN SER 82 25.51 +/- 0.47 0.000% * 0.2595% (0.14 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 470 (4.78, 8.64, 114.33 ppm): 2 chemical-shift based assignments, quality = 0.203, support = 0.02, residual support = 0.02: HB THR 23 - HN SER 82 10.03 +/- 0.55 98.855% * 32.4951% (0.20 0.02 0.02) = 97.650% kept HA ASP- 105 - HN SER 82 21.31 +/- 0.44 1.145% * 67.5049% (0.41 0.02 0.02) = 2.350% kept Distance limit 4.11 A violated in 20 structures by 5.90 A, eliminated. Peak unassigned. Peak 471 (6.59, 8.64, 114.33 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 21.4: T HN VAL 83 - HN SER 82 2.75 +/- 0.04 99.998% * 99.9274% (1.00 10.00 5.62 21.39) = 100.000% kept HN CYS 50 - HN SER 82 16.56 +/- 0.46 0.002% * 0.0726% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 472 (7.29, 8.64, 114.33 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 4.06, residual support = 12.6: HN LYS+ 81 - HN SER 82 2.63 +/- 0.13 99.986% * 99.2618% (1.00 4.06 12.56) = 100.000% kept HE3 TRP 27 - HN SER 82 12.02 +/- 0.65 0.012% * 0.1090% (0.22 0.02 0.02) = 0.000% QD PHE 60 - HN SER 82 16.46 +/- 0.31 0.002% * 0.3922% (0.80 0.02 0.02) = 0.000% QD PHE 55 - HN SER 82 22.19 +/- 0.76 0.000% * 0.0858% (0.18 0.02 0.02) = 0.000% HN LYS+ 66 - HN SER 82 26.72 +/- 0.49 0.000% * 0.1512% (0.31 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 473 (7.58, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.748, support = 7.53, residual support = 40.5: T HN ALA 84 - HN VAL 83 2.65 +/- 0.04 99.997% * 99.6823% (0.75 10.00 7.53 40.47) = 100.000% kept HE21 GLN 32 - HN VAL 83 17.98 +/- 1.73 0.001% * 0.0840% (0.63 1.00 0.02 0.02) = 0.000% HN LYS+ 111 - HN VAL 83 20.22 +/- 0.55 0.001% * 0.0997% (0.75 1.00 0.02 0.02) = 0.000% HN ILE 56 - HN VAL 83 20.45 +/- 0.66 0.000% * 0.0730% (0.55 1.00 0.02 0.02) = 0.000% HN LEU 63 - HN VAL 83 21.87 +/- 0.53 0.000% * 0.0610% (0.46 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 474 (8.64, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.755, support = 5.62, residual support = 21.4: T HN SER 82 - HN VAL 83 2.75 +/- 0.04 99.909% * 99.8569% (0.75 10.00 5.62 21.39) = 100.000% kept HN GLN 90 - HN VAL 83 9.41 +/- 1.18 0.088% * 0.0375% (0.28 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN VAL 83 16.59 +/- 0.58 0.002% * 0.0222% (0.17 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN VAL 83 22.70 +/- 0.97 0.000% * 0.0525% (0.40 1.00 0.02 0.02) = 0.000% HN SER 117 - HN VAL 83 25.04 +/- 0.49 0.000% * 0.0308% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 475 (8.05, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.77, residual support = 20.7: T HN SER 85 - HN ALA 84 2.69 +/- 0.08 99.970% * 99.8725% (0.99 10.00 3.77 20.74) = 100.000% kept HN THR 94 - HN ALA 84 10.69 +/- 0.28 0.026% * 0.0224% (0.22 1.00 0.02 0.02) = 0.000% HN GLN 32 - HN ALA 84 15.95 +/- 0.38 0.002% * 0.0874% (0.87 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN ALA 84 18.08 +/- 0.38 0.001% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 476 (6.59, 7.58, 119.96 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 7.53, residual support = 40.5: T HN VAL 83 - HN ALA 84 2.65 +/- 0.04 99.997% * 99.9274% (1.00 10.00 7.53 40.47) = 100.000% kept HN CYS 50 - HN ALA 84 14.95 +/- 0.39 0.003% * 0.0726% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 477 (4.11, 7.58, 119.96 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 2.24, residual support = 4.99: HA LYS+ 81 - HN ALA 84 3.25 +/- 0.09 99.937% * 95.6651% (0.80 2.24 4.99) = 100.000% kept HA ASN 28 - HN ALA 84 11.57 +/- 0.36 0.050% * 0.5186% (0.49 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 84 20.24 +/- 0.82 0.002% * 1.0282% (0.97 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 84 18.78 +/- 0.50 0.003% * 0.4777% (0.45 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 84 17.36 +/- 2.12 0.006% * 0.1866% (0.18 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 84 19.94 +/- 0.38 0.002% * 0.3288% (0.31 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 84 23.76 +/- 0.43 0.001% * 0.7319% (0.69 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 84 30.12 +/- 0.83 0.000% * 1.0631% (1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 478 (4.16, 6.59, 123.60 ppm): 6 chemical-shift based assignments, quality = 0.403, support = 0.02, residual support = 0.02: HA GLU- 25 - HN VAL 83 9.40 +/- 0.39 75.952% * 13.1508% (0.34 0.02 0.02) = 67.820% kept HA THR 26 - HN VAL 83 12.09 +/- 0.43 16.858% * 21.2999% (0.55 0.02 0.02) = 24.381% kept HA ILE 19 - HN VAL 83 16.75 +/- 0.60 2.415% * 20.1488% (0.52 0.02 0.02) = 3.304% kept HA CYS 53 - HN VAL 83 18.17 +/- 0.57 1.526% * 27.0775% (0.70 0.02 0.02) = 2.806% kept HA1 GLY 101 - HN VAL 83 16.93 +/- 2.14 2.947% * 7.3142% (0.19 0.02 0.02) = 1.464% kept HA GLU- 114 - HN VAL 83 23.73 +/- 0.41 0.301% * 11.0089% (0.28 0.02 0.02) = 0.225% Distance limit 4.11 A violated in 20 structures by 4.87 A, eliminated. Peak unassigned. Peak 479 (8.06, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.577, support = 2.6, residual support = 5.2: T HN SER 85 - HN VAL 83 4.41 +/- 0.07 80.771% * 99.5391% (0.58 10.00 2.60 5.20) = 99.989% kept HN LEU 80 - HN VAL 83 5.62 +/- 0.18 19.121% * 0.0444% (0.26 1.00 0.02 0.02) = 0.011% HN GLN 32 - HN VAL 83 14.40 +/- 0.52 0.068% * 0.1300% (0.75 1.00 0.02 0.02) = 0.000% T HN CYS 53 - HN VAL 83 18.37 +/- 0.51 0.016% * 0.2281% (0.13 10.00 0.02 0.02) = 0.000% HN ALA 34 - HN VAL 83 17.04 +/- 0.57 0.025% * 0.0584% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.22 A, kept. Peak 480 (8.63, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.28, residual support = 6.83: HN SER 82 - HN ALA 84 3.85 +/- 0.04 94.795% * 99.2397% (0.87 4.28 6.84) = 99.980% kept HN GLN 90 - HN ALA 84 6.82 +/- 1.14 5.186% * 0.3670% (0.69 0.02 0.02) = 0.020% HN ILE 103 - HN ALA 84 16.20 +/- 0.54 0.017% * 0.2601% (0.49 0.02 0.02) = 0.000% HN GLY 16 - HN ALA 84 22.97 +/- 0.91 0.002% * 0.1332% (0.25 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 481 (8.32, 8.05, 111.48 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 3.33, residual support = 13.3: HN ASP- 86 - HN SER 85 2.56 +/- 0.11 99.995% * 97.4563% (0.80 3.33 13.31) = 100.000% kept HN GLN 30 - HN SER 85 16.00 +/- 0.46 0.002% * 0.6335% (0.87 0.02 0.02) = 0.000% HN GLU- 29 - HN SER 85 15.28 +/- 0.41 0.002% * 0.2741% (0.38 0.02 0.02) = 0.000% HN LYS+ 99 - HN SER 85 18.36 +/- 0.32 0.001% * 0.4724% (0.65 0.02 0.02) = 0.000% HE1 HIS 122 - HN SER 85 22.12 +/- 1.97 0.000% * 0.5303% (0.73 0.02 0.02) = 0.000% HN GLU- 14 - HN SER 85 28.12 +/- 1.58 0.000% * 0.6335% (0.87 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 482 (7.59, 8.05, 111.48 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 3.77, residual support = 20.7: HN ALA 84 - HN SER 85 2.69 +/- 0.08 99.892% * 97.8183% (0.90 3.77 20.74) = 100.000% kept HZ2 TRP 87 - HN SER 85 9.04 +/- 0.15 0.071% * 0.1013% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN SER 85 10.29 +/- 0.44 0.034% * 0.1786% (0.31 0.02 0.02) = 0.000% HN LYS+ 111 - HN SER 85 18.24 +/- 0.68 0.001% * 0.5189% (0.90 0.02 0.02) = 0.000% HN ILE 56 - HN SER 85 19.61 +/- 0.65 0.001% * 0.5671% (0.98 0.02 0.02) = 0.000% HN LEU 63 - HN SER 85 22.56 +/- 0.30 0.000% * 0.5341% (0.92 0.02 0.02) = 0.000% HE21 GLN 32 - HN SER 85 21.41 +/- 1.74 0.000% * 0.2816% (0.49 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 483 (6.58, 8.05, 111.48 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 2.6, residual support = 5.2: T HN VAL 83 - HN SER 85 4.41 +/- 0.07 99.958% * 99.9526% (0.87 10.00 2.60 5.20) = 100.000% kept HN CYS 50 - HN SER 85 16.20 +/- 0.53 0.042% * 0.0474% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.43 A, kept. Peak 484 (4.29, 8.05, 111.48 ppm): 12 chemical-shift based assignments, quality = 0.985, support = 3.64, residual support = 18.0: O HA SER 85 - HN SER 85 2.79 +/- 0.04 96.818% * 72.4160% (0.99 3.65 18.07) = 98.959% kept HA ASP- 86 - HN SER 85 5.01 +/- 0.11 2.948% * 24.9781% (0.45 2.79 13.31) = 1.039% kept HB THR 77 - HN SER 85 8.29 +/- 0.63 0.157% * 0.3964% (0.99 0.02 0.02) = 0.001% HA GLU- 79 - HN SER 85 9.63 +/- 0.48 0.060% * 0.2426% (0.61 0.02 0.02) = 0.000% HA ASP- 44 - HN SER 85 12.52 +/- 0.28 0.012% * 0.3999% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HN SER 85 15.70 +/- 0.46 0.003% * 0.3783% (0.95 0.02 0.02) = 0.000% HA1 GLY 51 - HN SER 85 19.96 +/- 0.52 0.001% * 0.1644% (0.41 0.02 0.02) = 0.000% HA ALA 57 - HN SER 85 18.81 +/- 0.67 0.001% * 0.0700% (0.18 0.02 0.02) = 0.000% HA THR 39 - HN SER 85 23.97 +/- 0.37 0.000% * 0.2104% (0.53 0.02 0.02) = 0.000% HA MET 11 - HN SER 85 33.06 +/- 4.28 0.000% * 0.3990% (1.00 0.02 0.02) = 0.000% HA GLU- 14 - HN SER 85 27.54 +/- 0.85 0.000% * 0.1501% (0.38 0.02 0.02) = 0.000% HA ALA 12 - HN SER 85 31.21 +/- 2.72 0.000% * 0.1947% (0.49 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 485 (4.15, 8.05, 111.48 ppm): 9 chemical-shift based assignments, quality = 0.54, support = 0.02, residual support = 0.02: HA THR 26 - HN SER 85 16.27 +/- 0.36 10.169% * 23.1039% (0.98 0.02 0.02) = 28.302% kept HA ASN 28 - HN SER 85 13.27 +/- 0.47 34.788% * 5.2476% (0.22 0.02 0.02) = 21.992% kept HA GLU- 25 - HN SER 85 13.55 +/- 0.46 30.644% * 4.1279% (0.18 0.02 0.02) = 15.239% kept HA CYS 53 - HN SER 85 17.39 +/- 0.63 7.079% * 14.2963% (0.61 0.02 0.02) = 12.192% kept HA1 GLY 101 - HN SER 85 17.95 +/- 1.90 6.746% * 13.3446% (0.57 0.02 0.02) = 10.844% kept HA GLU- 114 - HN SER 85 21.87 +/- 0.65 1.781% * 17.1158% (0.73 0.02 0.02) = 3.672% kept HA ILE 19 - HN SER 85 19.63 +/- 0.34 3.326% * 8.0401% (0.34 0.02 0.02) = 3.222% kept HA LEU 115 - HN SER 85 19.45 +/- 0.64 3.604% * 5.8774% (0.25 0.02 0.02) = 2.552% kept HA ALA 34 - HN SER 85 21.60 +/- 0.45 1.863% * 8.8463% (0.38 0.02 0.02) = 1.986% kept Distance limit 3.68 A violated in 20 structures by 7.43 A, eliminated. Peak unassigned. Peak 486 (8.05, 8.31, 124.24 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.33, residual support = 13.3: T HN SER 85 - HN ASP- 86 2.56 +/- 0.11 99.988% * 99.7141% (0.99 10.00 3.33 13.31) = 100.000% kept HN THR 94 - HN ASP- 86 12.15 +/- 0.34 0.009% * 0.0224% (0.22 1.00 0.02 0.02) = 0.000% HN GLN 32 - HN ASP- 86 15.95 +/- 0.52 0.002% * 0.0873% (0.87 1.00 0.02 0.02) = 0.000% T HN ALA 34 - HN ASP- 86 18.11 +/- 0.50 0.001% * 0.1762% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 487 (7.69, 8.31, 124.24 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 3.69, residual support = 22.3: HN TRP 87 - HN ASP- 86 2.70 +/- 0.05 99.703% * 98.7385% (0.95 3.69 22.33) = 99.999% kept HE3 TRP 87 - HN ASP- 86 7.13 +/- 0.13 0.297% * 0.1746% (0.31 0.02 22.33) = 0.001% HN GLN 17 - HN ASP- 86 23.68 +/- 0.65 0.000% * 0.5646% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - HN ASP- 86 25.23 +/- 1.53 0.000% * 0.5223% (0.92 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 488 (4.31, 8.31, 124.24 ppm): 9 chemical-shift based assignments, quality = 0.846, support = 4.03, residual support = 40.1: O HA ASP- 86 - HN ASP- 86 2.73 +/- 0.02 80.756% * 85.9297% (0.87 4.05 40.96) = 96.964% kept O HA SER 85 - HN ASP- 86 3.52 +/- 0.02 17.614% * 12.3221% (0.15 3.27 13.31) = 3.033% kept HA TRP 87 - HN ASP- 86 5.26 +/- 0.04 1.588% * 0.1359% (0.28 0.02 22.33) = 0.003% HB THR 77 - HN ASP- 86 10.27 +/- 0.54 0.030% * 0.0754% (0.15 0.02 0.02) = 0.000% HA ASP- 44 - HN ASP- 86 12.24 +/- 0.29 0.010% * 0.0967% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 86 17.60 +/- 0.47 0.001% * 0.4717% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 86 27.04 +/- 0.94 0.000% * 0.4512% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 86 30.56 +/- 2.76 0.000% * 0.4083% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 86 32.37 +/- 4.36 0.000% * 0.1088% (0.22 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 489 (8.31, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.69, residual support = 22.3: HN ASP- 86 - HN TRP 87 2.70 +/- 0.05 99.987% * 98.4310% (1.00 3.69 22.33) = 100.000% kept HN GLN 30 - HN TRP 87 15.02 +/- 0.36 0.003% * 0.5336% (1.00 0.02 0.02) = 0.000% HN GLU- 29 - HN TRP 87 14.82 +/- 0.28 0.004% * 0.3883% (0.73 0.02 0.02) = 0.000% HN LYS+ 99 - HN TRP 87 14.42 +/- 0.31 0.004% * 0.1651% (0.31 0.02 0.02) = 0.000% HE1 HIS 122 - HN TRP 87 18.56 +/- 2.29 0.001% * 0.2007% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HN TRP 87 27.12 +/- 1.57 0.000% * 0.2813% (0.53 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 490 (4.33, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.854, support = 3.99, residual support = 62.8: O HA TRP 87 - HN TRP 87 2.94 +/- 0.00 77.270% * 79.9278% (0.90 4.03 65.69) = 93.348% kept O HA ASP- 86 - HN TRP 87 3.60 +/- 0.01 22.725% * 19.3670% (0.25 3.51 22.33) = 6.652% kept HA LEU 104 - HN TRP 87 15.31 +/- 0.47 0.004% * 0.3040% (0.69 0.02 0.02) = 0.000% HA PHE 59 - HN TRP 87 19.93 +/- 0.64 0.001% * 0.1661% (0.38 0.02 0.02) = 0.000% HA GLU- 14 - HN TRP 87 26.63 +/- 0.89 0.000% * 0.1366% (0.31 0.02 0.02) = 0.000% HA ALA 12 - HN TRP 87 30.39 +/- 2.53 0.000% * 0.0985% (0.22 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 491 (7.73, 10.56, 128.74 ppm): 6 chemical-shift based assignments, quality = 0.293, support = 1.88, residual support = 65.7: O HD1 TRP 87 - HE1 TRP 87 2.64 +/- 0.00 98.689% * 26.0657% (0.28 1.88 65.69) = 96.731% kept HE3 TRP 87 - HE1 TRP 87 5.48 +/- 0.00 1.227% * 70.7843% (0.73 1.96 65.69) = 3.266% kept HN TRP 27 - HE1 TRP 87 9.07 +/- 0.37 0.062% * 0.8935% (0.90 0.02 6.24) = 0.002% HN ALA 91 - HE1 TRP 87 11.00 +/- 0.52 0.020% * 0.9875% (0.99 0.02 0.02) = 0.001% HN ALA 61 - HE1 TRP 87 16.95 +/- 0.59 0.001% * 0.9615% (0.97 0.02 0.02) = 0.000% HN THR 39 - HE1 TRP 87 16.86 +/- 0.38 0.001% * 0.3075% (0.31 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 492 (6.74, 10.56, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 2.0, residual support = 6.24: HZ2 TRP 27 - HE1 TRP 87 3.98 +/- 0.43 99.977% * 99.7535% (0.80 2.00 6.24) = 100.000% kept HZ PHE 72 - HE1 TRP 87 16.40 +/- 0.91 0.023% * 0.2465% (0.20 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.07 A, kept. Peak 493 (4.31, 7.82, 121.71 ppm): 9 chemical-shift based assignments, quality = 0.316, support = 2.77, residual support = 4.41: O HA TRP 87 - HN ALA 88 3.21 +/- 0.04 27.864% * 75.0663% (0.28 2.98 4.77) = 92.425% kept HA ASP- 86 - HN ALA 88 3.93 +/- 0.08 8.225% * 18.6679% (0.87 0.24 0.02) = 6.784% kept HA SER 85 - HN ALA 88 2.79 +/- 0.08 63.875% * 0.2800% (0.15 0.02 0.02) = 0.790% HB THR 77 - HN ALA 88 10.51 +/- 0.60 0.024% * 0.2800% (0.15 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 88 11.99 +/- 0.25 0.010% * 0.3591% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 88 16.15 +/- 0.61 0.002% * 1.7514% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 88 28.72 +/- 0.89 0.000% * 1.6753% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 88 32.51 +/- 2.52 0.000% * 1.5159% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ALA 88 34.41 +/- 4.12 0.000% * 0.4040% (0.22 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 494 (4.32, 7.91, 118.70 ppm): 6 chemical-shift based assignments, quality = 0.602, support = 0.86, residual support = 15.7: HA TRP 87 - HN ILE 89 4.30 +/- 0.19 87.932% * 67.1613% (0.61 0.89 16.56) = 94.725% kept HA ASP- 86 - HN ILE 89 6.01 +/- 0.16 12.021% * 27.3504% (0.53 0.42 0.02) = 5.274% kept HA LEU 104 - HN ILE 89 16.08 +/- 0.60 0.032% * 2.3668% (0.95 0.02 0.02) = 0.001% HA PHE 59 - HN ILE 89 18.88 +/- 0.76 0.012% * 0.3860% (0.15 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 89 27.35 +/- 0.85 0.001% * 1.5176% (0.61 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 89 31.43 +/- 2.32 0.001% * 1.2179% (0.49 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.11 A, kept. Peak 495 (7.72, 8.62, 127.39 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 6.75, residual support = 32.6: HN ALA 91 - HN GLN 90 2.31 +/- 0.46 99.970% * 99.1370% (0.92 6.75 32.58) = 100.000% kept HE3 TRP 87 - HN GLN 90 10.36 +/- 0.26 0.025% * 0.3071% (0.97 0.02 0.02) = 0.000% HN TRP 27 - HN GLN 90 15.81 +/- 1.50 0.003% * 0.1930% (0.61 0.02 0.02) = 0.000% HN ALA 61 - HN GLN 90 16.70 +/- 0.51 0.001% * 0.3071% (0.97 0.02 0.02) = 0.000% HN GLN 17 - HN GLN 90 22.75 +/- 1.08 0.000% * 0.0557% (0.18 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.02 A, kept. Peak 496 (4.48, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.373, support = 5.36, residual support = 86.2: O HA GLN 90 - HN GLN 90 2.52 +/- 0.28 96.188% * 37.3741% (0.34 5.48 89.67) = 93.923% kept HA ALA 91 - HN GLN 90 4.67 +/- 0.42 3.768% * 61.7227% (0.87 3.56 32.58) = 6.076% kept HA VAL 107 - HN GLN 90 11.75 +/- 1.17 0.019% * 0.3860% (0.97 0.02 0.02) = 0.000% HA ALA 110 - HN GLN 90 11.19 +/- 0.98 0.021% * 0.1793% (0.45 0.02 0.02) = 0.000% HA TRP 27 - HN GLN 90 15.35 +/- 1.36 0.002% * 0.2587% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 90 16.99 +/- 0.68 0.001% * 0.0791% (0.20 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 497 (6.79, 7.39, 112.01 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 1.0, residual support = 89.7: O T HE22 GLN 90 - HE21 GLN 90 1.73 +/- 0.00 100.000% * 98.1366% (0.92 10.00 1.00 89.67) = 100.000% kept T HE22 GLN 32 - HE21 GLN 90 26.80 +/- 2.67 0.000% * 1.7760% (0.83 10.00 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 90 28.47 +/- 2.66 0.000% * 0.0874% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 498 (7.38, 6.80, 112.00 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 1.0, residual support = 89.7: O HE21 GLN 90 - HE22 GLN 90 1.73 +/- 0.00 99.979% * 94.3291% (0.76 1.00 89.67) = 100.000% kept HD21 ASN 35 - HE22 GLN 32 8.01 +/- 1.11 0.020% * 0.6127% (0.25 0.02 6.78) = 0.000% HD1 TRP 49 - HE22 GLN 90 13.76 +/- 2.21 0.001% * 0.3809% (0.15 0.02 0.02) = 0.000% HD2 HIS 22 - HE22 GLN 90 18.24 +/- 3.42 0.000% * 0.6156% (0.25 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 90 20.05 +/- 1.29 0.000% * 0.5496% (0.22 0.02 0.02) = 0.000% HD21 ASN 35 - HE22 GLN 90 25.04 +/- 1.79 0.000% * 1.5970% (0.65 0.02 0.02) = 0.000% HD2 HIS 22 - HE22 GLN 32 18.96 +/- 1.20 0.000% * 0.2362% (0.10 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 32 26.80 +/- 2.67 0.000% * 0.7238% (0.29 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 90 26.44 +/- 2.87 0.000% * 0.4323% (0.18 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 32 29.90 +/- 0.98 0.000% * 0.2109% (0.09 0.02 0.02) = 0.000% HD1 TRP 49 - HE22 GLN 32 31.49 +/- 1.14 0.000% * 0.1461% (0.06 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 32 32.68 +/- 1.18 0.000% * 0.1659% (0.07 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 499 (8.62, 7.72, 122.85 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.75, residual support = 32.6: T HN GLN 90 - HN ALA 91 2.31 +/- 0.46 99.766% * 99.6698% (0.95 10.00 6.75 32.58) = 100.000% kept HN GLY 109 - HN ALA 91 7.09 +/- 1.27 0.191% * 0.0554% (0.53 1.00 0.02 0.02) = 0.000% T HN GLN 90 - HN TRP 27 15.81 +/- 1.50 0.003% * 0.1232% (0.12 10.00 0.02 0.02) = 0.000% HN SER 82 - HN ALA 91 11.76 +/- 0.94 0.016% * 0.0235% (0.22 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 18.11 +/- 0.58 0.001% * 0.1054% (1.00 1.00 0.02 0.02) = 0.000% HN SER 82 - HN TRP 27 10.36 +/- 0.64 0.022% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 17.78 +/- 0.69 0.001% * 0.0130% (0.12 1.00 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 20.95 +/- 0.55 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.03 A, kept. Peak 500 (5.58, 7.72, 122.85 ppm): 2 chemical-shift based assignments, quality = 0.208, support = 0.02, residual support = 12.4: HA LEU 73 - HN TRP 27 9.69 +/- 0.43 96.518% * 10.9973% (0.08 0.02 16.02) = 77.402% kept HA LEU 73 - HN ALA 91 17.07 +/- 0.68 3.482% * 89.0027% (0.65 0.02 0.02) = 22.598% kept Distance limit 4.22 A violated in 20 structures by 5.41 A, eliminated. Peak unassigned. Peak 501 (4.49, 7.72, 122.85 ppm): 10 chemical-shift based assignments, quality = 0.793, support = 3.01, residual support = 32.5: O HA ALA 91 - HN ALA 91 2.92 +/- 0.03 43.110% * 79.8528% (1.00 2.46 12.43) = 76.718% kept O HA TRP 27 - HN TRP 27 2.78 +/- 0.02 56.840% * 18.3793% (0.12 4.82 98.60) = 23.282% kept HA VAL 107 - HN ALA 91 11.56 +/- 1.14 0.014% * 0.6166% (0.95 0.02 0.02) = 0.000% HA ALA 110 - HN ALA 91 10.42 +/- 1.07 0.026% * 0.1142% (0.18 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 12.35 +/- 0.65 0.008% * 0.2223% (0.34 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 17.44 +/- 0.86 0.001% * 0.6166% (0.95 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 19.51 +/- 0.73 0.000% * 0.0804% (0.12 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 21.23 +/- 0.40 0.000% * 0.0762% (0.12 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 24.32 +/- 0.49 0.000% * 0.0275% (0.04 0.02 0.02) = 0.000% HA ALA 110 - HN TRP 27 22.06 +/- 0.49 0.000% * 0.0141% (0.02 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 503 (4.88, 8.46, 118.59 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 4.21, residual support = 62.1: O HA MET 92 - HN MET 92 2.30 +/- 0.20 99.971% * 96.2390% (0.25 4.21 62.08) = 100.000% kept HA PHE 45 - HN MET 92 9.33 +/- 0.33 0.028% * 0.4574% (0.25 0.02 0.02) = 0.000% HA VAL 41 - HN MET 92 21.19 +/- 0.37 0.000% * 1.4690% (0.80 0.02 0.02) = 0.000% HA HIS 122 - HN MET 92 24.45 +/- 0.56 0.000% * 1.8345% (1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 504 (4.50, 8.46, 118.59 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 2.89, residual support = 8.96: O HA ALA 91 - HN MET 92 2.22 +/- 0.07 99.959% * 97.8874% (0.80 2.89 8.96) = 100.000% kept HA PRO 52 - HN MET 92 8.69 +/- 0.75 0.034% * 0.5812% (0.69 0.02 0.02) = 0.000% HA VAL 107 - HN MET 92 12.90 +/- 0.51 0.003% * 0.5474% (0.65 0.02 0.02) = 0.000% HA LYS+ 111 - HN MET 92 12.38 +/- 0.71 0.004% * 0.1674% (0.20 0.02 0.02) = 0.000% HA TRP 27 - HN MET 92 19.15 +/- 0.43 0.000% * 0.8166% (0.97 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 505 (8.75, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.3, residual support = 27.1: T HN PHE 45 - HN THR 94 2.78 +/- 0.24 98.375% * 99.8946% (0.95 10.00 3.30 27.14) = 99.998% kept HN ALA 110 - HN THR 94 5.69 +/- 0.39 1.625% * 0.1054% (1.00 1.00 0.02 0.02) = 0.002% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 506 (5.60, 8.03, 115.19 ppm): 1 chemical-shift based assignment, quality = 0.135, support = 0.02, residual support = 0.02: HA LYS+ 106 - HN THR 94 8.69 +/- 0.19 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.15 A violated in 20 structures by 4.55 A, eliminated. Peak unassigned. Peak 507 (5.04, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.223, support = 4.09, residual support = 15.5: O HA PRO 93 - HN THR 94 2.20 +/- 0.05 99.955% * 99.5672% (0.22 4.09 15.49) = 100.000% kept HA ASP- 76 - HN THR 94 8.05 +/- 0.42 0.045% * 0.4328% (0.20 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 508 (4.91, 8.03, 115.19 ppm): 3 chemical-shift based assignments, quality = 0.944, support = 0.02, residual support = 0.02: HA MET 92 - HN THR 94 6.12 +/- 0.30 79.356% * 54.6147% (1.00 0.02 0.02) = 86.394% kept HA LYS+ 74 - HN THR 94 7.76 +/- 0.43 20.510% * 33.1992% (0.61 0.02 0.02) = 13.574% kept HA HIS 122 - HN THR 94 17.80 +/- 0.50 0.134% * 12.1862% (0.22 0.02 0.02) = 0.033% Distance limit 3.59 A violated in 20 structures by 2.29 A, eliminated. Peak unassigned. Peak 509 (9.56, 9.87, 125.46 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 2.0, residual support = 45.7: HN VAL 107 - HN PHE 95 2.95 +/- 0.22 99.992% * 99.0525% (0.97 2.00 45.68) = 100.000% kept HN GLY 51 - HN PHE 95 14.50 +/- 0.35 0.008% * 0.9475% (0.92 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 510 (7.01, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 3.86, residual support = 73.5: QD PHE 95 - HN PHE 95 3.39 +/- 0.51 99.685% * 99.3382% (0.87 3.87 73.53) = 99.999% kept HN ALA 47 - HN PHE 95 11.13 +/- 0.29 0.098% * 0.5140% (0.87 0.02 0.02) = 0.001% QE PHE 72 - HN PHE 95 10.25 +/- 1.13 0.217% * 0.1478% (0.25 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.03 A, kept. Peak 511 (5.96, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.33, residual support = 73.5: O HA PHE 95 - HN PHE 95 2.93 +/- 0.00 100.000% *100.0000% (1.00 4.33 73.53) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 512 (4.94, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 3.16, residual support = 14.1: O HA THR 94 - HN PHE 95 2.24 +/- 0.08 99.967% * 99.0684% (0.65 3.16 14.12) = 100.000% kept HA LYS+ 74 - HN PHE 95 9.84 +/- 0.36 0.015% * 0.7400% (0.76 0.02 0.02) = 0.000% HA MET 92 - HN PHE 95 9.46 +/- 0.22 0.018% * 0.1916% (0.20 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 513 (5.96, 9.32, 123.66 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.0, residual support = 12.0: O HA PHE 95 - HN MET 96 2.20 +/- 0.02 100.000% *100.0000% (0.95 4.00 11.99) = 100.000% kept Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 514 (5.31, 9.32, 123.66 ppm): 2 chemical-shift based assignments, quality = 0.938, support = 4.09, residual support = 115.5: O HA MET 96 - HN MET 96 2.91 +/- 0.00 99.647% * 99.9026% (0.94 4.09 115.51) = 100.000% kept HA PHE 72 - HN MET 96 7.53 +/- 0.37 0.353% * 0.0974% (0.19 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 515 (7.80, 8.40, 123.79 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 4.79, residual support = 60.7: T HN ASP- 105 - HN PHE 97 3.26 +/- 0.16 99.958% * 99.9802% (1.00 10.00 4.79 60.73) = 100.000% kept HN ALA 88 - HN PHE 97 11.98 +/- 0.43 0.042% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 516 (7.12, 8.40, 123.79 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.08, residual support = 62.5: QD PHE 97 - HN PHE 97 3.37 +/- 0.58 98.441% * 98.9890% (0.80 4.08 62.50) = 99.992% kept HZ3 TRP 87 - HN PHE 97 7.41 +/- 0.65 1.558% * 0.5257% (0.87 0.02 0.02) = 0.008% HE3 TRP 49 - HN PHE 97 23.38 +/- 0.43 0.001% * 0.4853% (0.80 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.21 A, kept. Peak 517 (5.62, 8.40, 123.79 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.19, residual support = 11.4: HA LYS+ 106 - HN PHE 97 2.85 +/- 0.17 100.000% *100.0000% (0.98 3.19 11.41) = 100.000% kept Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 518 (5.31, 8.40, 123.79 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 6.07, residual support = 45.0: O HA MET 96 - HN PHE 97 2.22 +/- 0.02 99.984% * 99.9343% (0.99 6.07 45.02) = 100.000% kept HA PHE 72 - HN PHE 97 9.59 +/- 0.30 0.016% * 0.0657% (0.20 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 519 (9.01, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 5.12, residual support = 29.4: T HN VAL 41 - HN LEU 98 3.48 +/- 0.23 100.000% *100.0000% (0.69 10.00 5.12 29.38) = 100.000% kept Distance limit 3.77 A violated in 0 structures by 0.01 A, kept. Peak 520 (5.50, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.21, residual support = 81.6: O HA LEU 98 - HN LEU 98 2.93 +/- 0.01 100.000% *100.0000% (0.80 5.21 81.58) = 100.000% kept Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 521 (5.36, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.49, residual support = 11.1: O HA PHE 97 - HN LEU 98 2.20 +/- 0.01 100.000% *100.0000% (0.98 3.49 11.09) = 100.000% kept Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 522 (4.42, 9.69, 125.68 ppm): 8 chemical-shift based assignments, quality = 0.457, support = 1.09, residual support = 1.74: HA VAL 42 - HN LEU 98 3.05 +/- 0.22 96.092% * 22.9416% (0.45 0.92 0.82) = 88.833% kept HA LEU 40 - HN LEU 98 5.40 +/- 0.24 3.879% * 71.4292% (0.53 2.44 9.09) = 11.166% kept HA SER 37 - HN LEU 98 14.41 +/- 0.19 0.010% * 1.0735% (0.97 0.02 0.02) = 0.000% HA GLN 17 - HN LEU 98 15.56 +/- 0.76 0.006% * 1.0735% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN LEU 98 16.09 +/- 0.22 0.005% * 1.1025% (0.99 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 98 16.02 +/- 1.28 0.005% * 0.8078% (0.73 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 98 16.82 +/- 0.42 0.004% * 0.7641% (0.69 0.02 0.02) = 0.000% HA SER 13 - HN LEU 98 21.99 +/- 1.78 0.001% * 0.8078% (0.73 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 523 (7.77, 8.33, 118.17 ppm): 10 chemical-shift based assignments, quality = 0.929, support = 0.679, residual support = 1.21: HN LYS+ 102 - HN LYS+ 99 2.78 +/- 0.68 97.317% * 50.6855% (0.95 0.63 1.24) = 97.857% kept HN ASP- 105 - HN LYS+ 99 5.91 +/- 0.17 2.330% * 46.2942% (0.18 3.09 0.02) = 2.140% kept HN THR 39 - HN LYS+ 99 9.73 +/- 0.27 0.105% * 0.6422% (0.38 0.02 0.02) = 0.001% HN GLU- 36 - HN LYS+ 99 11.93 +/- 0.34 0.030% * 1.3702% (0.80 0.02 0.02) = 0.001% HN GLU- 36 - HN GLN 30 9.34 +/- 0.15 0.134% * 0.0900% (0.05 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 99 13.46 +/- 0.25 0.015% * 0.7035% (0.41 0.02 0.02) = 0.000% HN THR 39 - HN GLN 30 11.38 +/- 0.26 0.042% * 0.0422% (0.02 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLN 30 13.14 +/- 0.30 0.017% * 0.0462% (0.03 0.02 0.02) = 0.000% HN LYS+ 102 - HN GLN 30 14.82 +/- 1.38 0.005% * 0.1063% (0.06 0.02 0.02) = 0.000% HN ASP- 105 - HN GLN 30 17.26 +/- 0.40 0.003% * 0.0197% (0.01 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.10 A, kept. Peak 524 (5.51, 8.33, 118.17 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.95, residual support = 15.6: O HA LEU 98 - HN LYS+ 99 2.33 +/- 0.07 99.998% * 99.9667% (0.99 3.95 15.58) = 100.000% kept HA LEU 98 - HN GLN 30 14.09 +/- 0.34 0.002% * 0.0333% (0.07 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 525 (4.37, 8.33, 118.17 ppm): 14 chemical-shift based assignments, quality = 0.801, support = 5.11, residual support = 176.6: O HA LYS+ 99 - HN LYS+ 99 2.93 +/- 0.00 99.782% * 98.1837% (0.80 5.11 176.61) = 100.000% kept HA ASN 35 - HN LYS+ 99 8.85 +/- 0.33 0.135% * 0.3107% (0.65 0.02 0.02) = 0.000% HA LEU 123 - HN LYS+ 99 14.83 +/- 0.96 0.007% * 0.2338% (0.49 0.02 0.02) = 0.000% HA TRP 87 - HN LYS+ 99 12.79 +/- 0.41 0.015% * 0.0741% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 30 10.77 +/- 0.21 0.041% * 0.0204% (0.04 0.02 0.02) = 0.000% HA PHE 59 - HN LYS+ 99 17.65 +/- 0.53 0.002% * 0.2913% (0.61 0.02 0.02) = 0.000% HA ASP- 113 - HN LYS+ 99 21.13 +/- 0.36 0.001% * 0.4793% (1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLN 30 13.31 +/- 0.47 0.012% * 0.0253% (0.05 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 99 20.40 +/- 0.84 0.001% * 0.2913% (0.61 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 30 16.15 +/- 0.39 0.004% * 0.0049% (0.01 0.02 0.02) = 0.000% HA PHE 59 - HN GLN 30 21.13 +/- 0.59 0.001% * 0.0191% (0.04 0.02 0.02) = 0.000% HA ILE 56 - HN GLN 30 22.64 +/- 0.95 0.000% * 0.0191% (0.04 0.02 0.02) = 0.000% HA LEU 123 - HN GLN 30 23.06 +/- 1.20 0.000% * 0.0154% (0.03 0.02 0.02) = 0.000% HA ASP- 113 - HN GLN 30 28.79 +/- 0.49 0.000% * 0.0315% (0.07 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 526 (8.85, 10.11, 128.03 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.61, residual support = 14.9: T HN GLY 101 - HN GLU- 100 3.09 +/- 0.52 95.231% * 99.9864% (1.00 10.00 3.61 14.93) = 99.999% kept HN LEU 40 - HN GLU- 100 5.63 +/- 0.73 4.769% * 0.0136% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 3.80 A violated in 0 structures by 0.02 A, kept. Peak 527 (4.37, 10.11, 128.03 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 6.82, residual support = 39.3: O HA LYS+ 99 - HN GLU- 100 2.18 +/- 0.00 88.170% * 98.8238% (0.99 6.82 39.29) = 99.991% kept HA LEU 40 - HN GLU- 100 3.47 +/- 0.70 11.244% * 0.0578% (0.20 0.02 0.02) = 0.007% HA ASN 35 - HN GLU- 100 5.18 +/- 0.43 0.584% * 0.2698% (0.92 0.02 0.02) = 0.002% HA LEU 123 - HN GLU- 100 15.33 +/- 1.03 0.001% * 0.2341% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 100 22.35 +/- 0.84 0.000% * 0.2621% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLU- 100 19.03 +/- 0.50 0.000% * 0.0902% (0.31 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 100 23.97 +/- 0.34 0.000% * 0.2621% (0.90 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 529 (7.77, 8.85, 104.25 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.13, residual support = 12.5: HN LYS+ 102 - HN GLY 101 2.62 +/- 0.64 99.672% * 98.8243% (0.95 3.13 12.53) = 99.999% kept HN GLU- 36 - HN GLY 101 9.30 +/- 0.61 0.080% * 0.5342% (0.80 0.02 0.02) = 0.000% HN THR 39 - HN GLY 101 8.27 +/- 0.78 0.143% * 0.2504% (0.38 0.02 0.02) = 0.000% HN ASP- 105 - HN GLY 101 9.17 +/- 0.36 0.098% * 0.1168% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLY 101 14.03 +/- 0.50 0.007% * 0.2743% (0.41 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 530 (8.33, 7.76, 120.90 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 0.626, residual support = 1.24: HN LYS+ 99 - HN LYS+ 102 2.78 +/- 0.68 99.814% * 92.7960% (0.98 0.63 1.24) = 99.996% kept HE1 HIS 122 - HN LYS+ 102 11.23 +/- 3.35 0.120% * 2.8600% (0.95 0.02 0.02) = 0.004% HN ASN 35 - HN LYS+ 102 9.97 +/- 1.26 0.057% * 0.4665% (0.15 0.02 0.02) = 0.000% HN GLN 30 - HN LYS+ 102 14.82 +/- 1.38 0.006% * 0.7539% (0.25 0.02 0.02) = 0.000% HN ASP- 86 - HN LYS+ 102 16.57 +/- 0.69 0.004% * 0.5983% (0.20 0.02 0.02) = 0.000% HN GLU- 14 - HN LYS+ 102 24.18 +/- 2.51 0.000% * 2.5253% (0.84 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.07 A, kept. Peak 531 (8.85, 7.76, 120.90 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.13, residual support = 12.5: T HN GLY 101 - HN LYS+ 102 2.62 +/- 0.64 99.952% * 99.9864% (1.00 10.00 3.13 12.53) = 100.000% kept HN LEU 40 - HN LYS+ 102 9.80 +/- 1.08 0.048% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.02 A, kept. Peak 532 (10.10, 8.85, 104.25 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.61, residual support = 14.9: T HN GLU- 100 - HN GLY 101 3.09 +/- 0.52 100.000% *100.0000% (0.80 10.00 3.61 14.93) = 100.000% kept Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 533 (4.37, 8.85, 104.25 ppm): 7 chemical-shift based assignments, quality = 0.99, support = 1.43, residual support = 1.43: HA LYS+ 99 - HN GLY 101 3.87 +/- 0.64 85.168% * 94.6250% (0.99 1.43 1.43) = 99.868% kept HA ASN 35 - HN GLY 101 6.10 +/- 0.48 6.962% * 1.2330% (0.92 0.02 0.02) = 0.106% HA LEU 40 - HN GLY 101 5.96 +/- 1.02 7.847% * 0.2643% (0.20 0.02 0.02) = 0.026% HA LEU 123 - HN GLY 101 17.36 +/- 1.17 0.013% * 1.0696% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN GLY 101 22.82 +/- 1.49 0.002% * 1.1979% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLY 101 20.12 +/- 0.86 0.005% * 0.4123% (0.31 0.02 0.02) = 0.000% HA ASP- 113 - HN GLY 101 24.35 +/- 0.53 0.002% * 1.1979% (0.90 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.08 A, kept. Peak 534 (4.14, 8.85, 104.25 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 2.86, residual support = 15.4: O HA1 GLY 101 - HN GLY 101 2.48 +/- 0.18 99.887% * 96.7496% (1.00 2.86 15.44) = 99.999% kept HA ALA 34 - HN GLY 101 8.06 +/- 0.90 0.095% * 0.6546% (0.97 0.02 0.02) = 0.001% HA ASN 28 - HN GLY 101 10.89 +/- 0.69 0.014% * 0.5666% (0.84 0.02 0.02) = 0.000% HA THR 26 - HN GLY 101 16.56 +/- 0.82 0.001% * 0.4388% (0.65 0.02 0.02) = 0.000% HA LEU 115 - HN GLY 101 18.32 +/- 0.57 0.001% * 0.5884% (0.87 0.02 0.02) = 0.000% HA GLU- 114 - HN GLY 101 20.52 +/- 0.67 0.000% * 0.6417% (0.95 0.02 0.02) = 0.000% HA ALA 124 - HN GLY 101 18.76 +/- 1.27 0.001% * 0.1510% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HN GLY 101 27.58 +/- 1.50 0.000% * 0.2094% (0.31 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 535 (9.36, 8.62, 122.05 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 6.63, residual support = 37.7: HN LEU 104 - HN ILE 103 4.47 +/- 0.09 99.957% * 99.3966% (0.49 6.63 37.75) = 100.000% kept HN PHE 72 - HN ILE 103 16.32 +/- 0.40 0.043% * 0.6034% (0.98 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.22 A, kept. Peak 536 (4.60, 8.62, 122.05 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.99, residual support = 22.5: O HA LYS+ 102 - HN ILE 103 2.28 +/- 0.12 99.999% * 99.2672% (0.97 5.99 22.47) = 100.000% kept HA CYS 21 - HN ILE 103 20.42 +/- 0.55 0.000% * 0.2361% (0.69 0.02 0.02) = 0.000% HA1 GLY 109 - HN ILE 103 18.70 +/- 0.34 0.000% * 0.1172% (0.34 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 103 20.71 +/- 0.47 0.000% * 0.1061% (0.31 0.02 0.02) = 0.000% HA CYS 50 - HN ILE 103 24.95 +/- 0.70 0.000% * 0.1061% (0.31 0.02 0.02) = 0.000% HA TRP 49 - HN ILE 103 29.42 +/- 0.43 0.000% * 0.1673% (0.49 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 537 (4.28, 8.62, 122.05 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 7.01, residual support = 138.2: O HA ILE 103 - HN ILE 103 2.80 +/- 0.05 99.969% * 98.0042% (0.98 7.01 138.18) = 100.000% kept HA THR 39 - HN ILE 103 13.88 +/- 0.54 0.007% * 0.2384% (0.84 0.02 0.02) = 0.000% HA ASP- 44 - HN ILE 103 14.27 +/- 0.32 0.006% * 0.2476% (0.87 0.02 0.02) = 0.000% HA SER 85 - HN ILE 103 15.62 +/- 0.62 0.003% * 0.2635% (0.92 0.02 0.02) = 0.000% HA ASP- 86 - HN ILE 103 12.56 +/- 0.70 0.013% * 0.0565% (0.20 0.02 0.02) = 0.000% HB THR 77 - HN ILE 103 20.98 +/- 0.51 0.001% * 0.2635% (0.92 0.02 0.02) = 0.000% HA GLU- 79 - HN ILE 103 23.17 +/- 0.67 0.000% * 0.2560% (0.90 0.02 0.02) = 0.000% HA ALA 57 - HN ILE 103 21.27 +/- 0.76 0.001% * 0.1173% (0.41 0.02 0.02) = 0.000% HA MET 11 - HN ILE 103 31.43 +/- 4.30 0.000% * 0.2384% (0.84 0.02 0.02) = 0.000% HA1 GLY 51 - HN ILE 103 28.46 +/- 0.45 0.000% * 0.2072% (0.73 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 103 26.56 +/- 1.48 0.000% * 0.0440% (0.15 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 103 29.68 +/- 2.87 0.000% * 0.0635% (0.22 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 538 (7.80, 9.38, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 7.21, residual support = 38.7: T HN ASP- 105 - HN LEU 104 2.43 +/- 0.15 99.997% * 99.9802% (1.00 10.00 7.21 38.73) = 100.000% kept HN ALA 88 - HN LEU 104 14.21 +/- 0.54 0.003% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 539 (5.50, 9.38, 128.74 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 2.81, residual support = 6.2: HA LEU 98 - HN LEU 104 2.13 +/- 0.18 100.000% *100.0000% (0.80 2.81 6.20) = 100.000% kept Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 540 (4.29, 9.38, 128.74 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 6.82, residual support = 37.7: O HA ILE 103 - HN LEU 104 2.19 +/- 0.02 99.990% * 97.8726% (0.95 6.82 37.75) = 100.000% kept HA ASP- 44 - HN LEU 104 11.88 +/- 0.23 0.004% * 0.3035% (1.00 0.02 0.02) = 0.000% HA THR 39 - HN LEU 104 11.87 +/- 0.24 0.004% * 0.1597% (0.53 0.02 0.02) = 0.000% HA ASP- 86 - HN LEU 104 14.69 +/- 0.53 0.001% * 0.1361% (0.45 0.02 0.02) = 0.000% HA SER 85 - HN LEU 104 16.82 +/- 0.56 0.000% * 0.3008% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN LEU 104 20.34 +/- 0.42 0.000% * 0.3008% (0.99 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 104 18.01 +/- 0.70 0.000% * 0.0532% (0.18 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 104 23.14 +/- 0.36 0.000% * 0.1841% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN LEU 104 29.79 +/- 3.81 0.000% * 0.3028% (1.00 0.02 0.02) = 0.000% HA GLU- 14 - HN LEU 104 24.24 +/- 1.36 0.000% * 0.1139% (0.38 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 104 26.19 +/- 0.46 0.000% * 0.1248% (0.41 0.02 0.02) = 0.000% HA ALA 12 - HN LEU 104 27.82 +/- 2.56 0.000% * 0.1477% (0.49 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 541 (8.39, 7.80, 116.22 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.79, residual support = 60.7: T HN PHE 97 - HN ASP- 105 3.26 +/- 0.16 99.952% * 99.7623% (0.73 10.00 4.79 60.73) = 100.000% kept HN LEU 115 - HN ASP- 105 12.22 +/- 0.23 0.037% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% HN ASN 35 - HN ASP- 105 15.10 +/- 0.37 0.011% * 0.0382% (0.28 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN ASP- 105 29.11 +/- 3.10 0.000% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 542 (9.39, 7.80, 116.22 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 7.21, residual support = 38.7: T HN LEU 104 - HN ASP- 105 2.43 +/- 0.15 99.997% * 99.9822% (0.87 10.00 7.21 38.73) = 100.000% kept HN PHE 72 - HN ASP- 105 13.78 +/- 0.25 0.003% * 0.0178% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 543 (5.63, 8.97, 118.18 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 5.18, residual support = 135.2: O HA LYS+ 106 - HN LYS+ 106 2.88 +/- 0.01 100.000% *100.0000% (0.95 5.18 135.17) = 100.000% kept Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 544 (4.80, 8.97, 118.18 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.48, residual support = 20.2: O HA ASP- 105 - HN LYS+ 106 2.55 +/- 0.04 99.999% * 98.2488% (0.92 3.48 20.24) = 100.000% kept HA LEU 80 - HN LYS+ 106 20.51 +/- 0.58 0.000% * 0.5794% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN LYS+ 106 24.27 +/- 0.58 0.000% * 0.6112% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN LYS+ 106 22.90 +/- 0.58 0.000% * 0.3715% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN LYS+ 106 21.98 +/- 0.40 0.000% * 0.1891% (0.31 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 545 (4.80, 7.80, 116.22 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 4.37, residual support = 41.2: O HA ASP- 105 - HN ASP- 105 2.85 +/- 0.02 99.998% * 98.6019% (0.92 4.37 41.18) = 100.000% kept HA LEU 80 - HN ASP- 105 20.27 +/- 0.60 0.001% * 0.4626% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 105 22.87 +/- 0.58 0.000% * 0.4879% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN ASP- 105 21.92 +/- 0.50 0.000% * 0.2966% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN ASP- 105 23.15 +/- 0.28 0.000% * 0.1509% (0.31 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 546 (4.29, 7.80, 116.22 ppm): 12 chemical-shift based assignments, quality = 0.442, support = 5.27, residual support = 27.4: O HA LEU 104 - HN ASP- 105 3.62 +/- 0.01 64.588% * 51.1757% (0.34 6.37 38.73) = 67.133% kept HA ILE 103 - HN ASP- 105 4.02 +/- 0.22 35.269% * 45.8815% (0.65 3.01 4.34) = 32.866% kept HA ASP- 44 - HN ASP- 105 10.87 +/- 0.16 0.089% * 0.3934% (0.84 0.02 0.02) = 0.001% HA ASP- 86 - HN ASP- 105 15.19 +/- 0.58 0.012% * 0.3771% (0.80 0.02 0.02) = 0.000% HA THR 39 - HN ASP- 105 13.13 +/- 0.22 0.029% * 0.1049% (0.22 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 105 16.65 +/- 0.69 0.007% * 0.3599% (0.76 0.02 0.02) = 0.000% HB THR 77 - HN ASP- 105 19.49 +/- 0.43 0.003% * 0.3599% (0.76 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 105 24.52 +/- 1.23 0.001% * 0.3420% (0.73 0.02 0.02) = 0.000% HA GLU- 79 - HN ASP- 105 22.98 +/- 0.33 0.001% * 0.1309% (0.28 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 105 28.43 +/- 2.35 0.000% * 0.3934% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 105 30.52 +/- 3.58 0.000% * 0.4085% (0.87 0.02 0.02) = 0.000% HA1 GLY 51 - HN ASP- 105 24.47 +/- 0.41 0.001% * 0.0727% (0.15 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 547 (7.14, 9.57, 125.50 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 1.5, residual support = 2.44: QD PHE 97 - HN VAL 107 4.17 +/- 0.37 99.604% * 98.5222% (0.87 1.50 2.44) = 99.995% kept HZ3 TRP 87 - HN VAL 107 10.76 +/- 0.57 0.386% * 1.2126% (0.80 0.02 0.02) = 0.005% HE3 TRP 49 - HN VAL 107 19.83 +/- 0.55 0.010% * 0.2652% (0.18 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.09 A, kept. Peak 548 (5.62, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.26, residual support = 25.3: O HA LYS+ 106 - HN VAL 107 2.19 +/- 0.01 100.000% *100.0000% (0.98 4.26 25.29) = 100.000% kept Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 549 (4.49, 9.57, 125.50 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.66, residual support = 55.0: O HA VAL 107 - HN VAL 107 2.93 +/- 0.00 99.713% * 98.5975% (0.95 3.66 55.04) = 100.000% kept HA ALA 110 - HN VAL 107 7.91 +/- 0.23 0.264% * 0.0998% (0.18 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 107 13.14 +/- 0.77 0.013% * 0.5688% (1.00 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 107 16.51 +/- 0.39 0.003% * 0.5393% (0.95 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 107 14.77 +/- 0.48 0.006% * 0.1945% (0.34 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 550 (7.14, 7.80, 116.22 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 5.83, residual support = 60.7: QD PHE 97 - HN ASP- 105 4.13 +/- 0.32 98.471% * 99.6154% (0.87 5.83 60.73) = 99.995% kept HZ3 TRP 87 - HN ASP- 105 8.60 +/- 0.66 1.528% * 0.3156% (0.80 0.02 0.02) = 0.005% HE3 TRP 49 - HN ASP- 105 26.22 +/- 0.47 0.002% * 0.0690% (0.18 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 551 (4.93, 8.60, 114.88 ppm): 3 chemical-shift based assignments, quality = 0.26, support = 0.02, residual support = 0.02: HA THR 94 - HN GLY 109 3.66 +/- 0.28 97.353% * 19.2756% (0.26 0.02 0.02) = 96.482% kept HA MET 92 - HN GLY 109 6.84 +/- 0.44 2.601% * 25.3346% (0.34 0.02 0.02) = 3.389% kept HA LYS+ 74 - HN GLY 109 13.23 +/- 0.61 0.046% * 55.3898% (0.74 0.02 0.02) = 0.130% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 552 (4.58, 8.60, 114.88 ppm): 7 chemical-shift based assignments, quality = 0.438, support = 2.39, residual support = 8.39: O HA VAL 108 - HN GLY 109 2.24 +/- 0.03 83.906% * 35.1473% (0.34 2.49 8.22) = 74.523% kept O HA1 GLY 109 - HN GLY 109 2.95 +/- 0.01 16.082% * 62.6898% (0.73 2.07 8.92) = 25.477% kept HA CYS 50 - HN GLY 109 11.21 +/- 0.67 0.006% * 0.6160% (0.74 0.02 0.02) = 0.000% HA ALA 47 - HN GLY 109 11.63 +/- 0.76 0.005% * 0.3558% (0.43 0.02 0.02) = 0.000% HA TRP 49 - HN GLY 109 15.82 +/- 0.64 0.001% * 0.5451% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 109 19.83 +/- 0.53 0.000% * 0.4317% (0.52 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 109 19.41 +/- 0.26 0.000% * 0.2144% (0.26 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 553 (7.59, 8.75, 122.21 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 3.04, residual support = 9.12: HN LYS+ 111 - HN ALA 110 3.21 +/- 0.19 98.957% * 97.3105% (0.90 3.04 9.12) = 99.992% kept HN ILE 56 - HN ALA 110 7.06 +/- 0.66 1.010% * 0.6991% (0.98 0.02 6.68) = 0.007% HN LEU 63 - HN ALA 110 13.98 +/- 0.71 0.016% * 0.6584% (0.92 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 110 15.23 +/- 0.69 0.010% * 0.6397% (0.90 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 110 16.67 +/- 0.44 0.006% * 0.1249% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 110 20.85 +/- 0.57 0.001% * 0.2201% (0.31 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 110 29.37 +/- 1.15 0.000% * 0.3472% (0.49 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 554 (4.57, 8.75, 122.21 ppm): 6 chemical-shift based assignments, quality = 0.733, support = 1.66, residual support = 3.82: O HA1 GLY 109 - HN ALA 110 3.56 +/- 0.04 46.831% * 61.3442% (0.69 2.07 6.18) = 59.745% kept HA VAL 108 - HN ALA 110 3.49 +/- 0.15 53.023% * 36.5045% (0.80 1.06 0.32) = 40.253% kept HA CYS 50 - HN ALA 110 10.27 +/- 0.68 0.092% * 0.6273% (0.73 0.02 0.02) = 0.001% HA ALA 47 - HN ALA 110 11.49 +/- 0.66 0.044% * 0.7748% (0.90 0.02 0.02) = 0.001% HA TRP 49 - HN ALA 110 15.06 +/- 0.63 0.009% * 0.4545% (0.53 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 110 19.85 +/- 0.52 0.002% * 0.2947% (0.34 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 555 (4.49, 8.75, 122.21 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 2.74, residual support = 9.58: O HA ALA 110 - HN ALA 110 2.28 +/- 0.04 99.689% * 88.1192% (0.18 2.74 9.58) = 99.989% kept HA VAL 107 - HN ALA 110 6.47 +/- 0.25 0.196% * 3.4786% (0.95 0.02 0.02) = 0.008% HA ALA 91 - HN ALA 110 8.68 +/- 1.23 0.059% * 3.6692% (1.00 0.02 0.02) = 0.002% HA PRO 52 - HN ALA 110 8.03 +/- 0.49 0.057% * 1.2544% (0.34 0.02 0.02) = 0.001% HA TRP 27 - HN ALA 110 19.95 +/- 0.48 0.000% * 3.4786% (0.95 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 556 (8.49, 7.58, 125.75 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 5.34, residual support = 26.5: T HN LYS+ 112 - HN LYS+ 111 4.26 +/- 0.09 99.840% * 99.8172% (0.99 10.00 5.34 26.48) = 100.000% kept HN THR 46 - HN LYS+ 111 13.15 +/- 0.42 0.117% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HN LYS+ 74 - HN LYS+ 111 17.50 +/- 0.52 0.021% * 0.0570% (0.57 1.00 0.02 0.02) = 0.000% HN ASP- 78 - HN LYS+ 111 17.46 +/- 0.58 0.021% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% HN MET 11 - HN LYS+ 111 36.78 +/- 2.24 0.000% * 0.0903% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.34 A, kept. Peak 557 (8.75, 7.58, 125.75 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.04, residual support = 9.12: T HN ALA 110 - HN LYS+ 111 3.21 +/- 0.19 99.897% * 99.9053% (1.00 10.00 3.04 9.12) = 100.000% kept HN PHE 45 - HN LYS+ 111 10.31 +/- 0.40 0.103% * 0.0947% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 558 (6.86, 7.58, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 0.02, residual support = 0.02: QD PHE 45 - HN LYS+ 111 11.11 +/- 0.47 53.497% * 58.2608% (1.00 0.02 0.02) = 76.366% kept HE22 GLN 116 - HN LYS+ 111 12.53 +/- 0.31 26.207% * 19.8732% (0.34 0.02 0.02) = 12.761% kept HD2 HIS 122 - HN LYS+ 111 13.11 +/- 0.59 20.295% * 21.8659% (0.38 0.02 0.02) = 10.873% kept Distance limit 4.27 A violated in 20 structures by 5.73 A, eliminated. Peak unassigned. Peak 559 (4.48, 7.58, 125.75 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 3.04, residual support = 9.12: O HA ALA 110 - HN LYS+ 111 2.67 +/- 0.14 98.616% * 95.7612% (0.45 3.04 9.12) = 99.981% kept HA VAL 107 - HN LYS+ 111 5.57 +/- 0.20 1.282% * 1.3553% (0.97 0.02 0.02) = 0.018% HA ALA 91 - HN LYS+ 111 11.73 +/- 1.22 0.018% * 1.2182% (0.87 0.02 0.02) = 0.000% HA PHE 55 - HN LYS+ 111 9.27 +/- 0.93 0.079% * 0.2779% (0.20 0.02 0.02) = 0.000% HA GLN 90 - HN LYS+ 111 14.18 +/- 0.83 0.005% * 0.4790% (0.34 0.02 0.02) = 0.000% HA TRP 27 - HN LYS+ 111 21.78 +/- 0.45 0.000% * 0.9085% (0.65 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.01 A, kept. Peak 560 (4.54, 8.49, 124.18 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 7.1, residual support = 26.5: O HA LYS+ 111 - HN LYS+ 112 2.19 +/- 0.01 99.982% * 99.4594% (0.53 7.10 26.48) = 100.000% kept HA VAL 108 - HN LYS+ 112 9.27 +/- 0.19 0.018% * 0.3017% (0.57 0.02 0.02) = 0.000% HA ALA 47 - HN LYS+ 112 16.91 +/- 0.68 0.000% * 0.2389% (0.45 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 561 (8.17, 8.43, 117.70 ppm): 5 chemical-shift based assignments, quality = 0.806, support = 4.22, residual support = 21.3: T HN GLU- 114 - HN ASP- 113 2.64 +/- 0.18 95.912% * 99.7300% (0.81 10.00 4.22 21.31) = 99.996% kept HN GLN 116 - HN ASP- 113 4.56 +/- 0.14 3.889% * 0.0946% (0.76 1.00 0.02 1.50) = 0.004% HN THR 118 - HN ASP- 113 7.54 +/- 0.21 0.188% * 0.0682% (0.55 1.00 0.02 0.02) = 0.000% HN PHE 60 - HN ASP- 113 12.18 +/- 0.50 0.011% * 0.0433% (0.35 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN ASP- 113 21.75 +/- 0.57 0.000% * 0.0639% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 562 (8.43, 8.16, 121.97 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 4.22, residual support = 21.3: T HN ASP- 113 - HN GLU- 114 2.64 +/- 0.18 100.000% *100.0000% (1.00 10.00 4.22 21.31) = 100.000% kept Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 563 (4.15, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.956, support = 3.66, residual support = 37.4: O HA GLU- 114 - HN GLU- 114 2.83 +/- 0.03 96.996% * 58.3018% (0.97 3.64 37.83) = 97.900% kept HA LEU 115 - HN GLU- 114 5.07 +/- 0.10 2.987% * 40.6052% (0.53 4.65 17.03) = 2.100% kept HA CYS 53 - HN GLU- 114 12.17 +/- 0.56 0.016% * 0.1024% (0.31 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 114 23.35 +/- 1.06 0.000% * 0.2877% (0.87 0.02 0.02) = 0.000% HA ALA 34 - HN GLU- 114 25.29 +/- 0.51 0.000% * 0.2278% (0.69 0.02 0.02) = 0.000% HA ASN 28 - HN GLU- 114 25.75 +/- 0.44 0.000% * 0.1614% (0.49 0.02 0.02) = 0.000% HA THR 26 - HN GLU- 114 29.33 +/- 0.51 0.000% * 0.3137% (0.95 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 564 (4.53, 8.43, 117.70 ppm): 4 chemical-shift based assignments, quality = 0.739, support = 2.09, residual support = 5.49: HA LYS+ 111 - HN ASP- 113 3.58 +/- 0.19 99.727% * 99.1608% (0.74 2.09 5.49) = 99.999% kept HA VAL 108 - HN ASP- 113 10.13 +/- 0.35 0.197% * 0.2733% (0.21 0.02 0.02) = 0.001% HA PRO 52 - HN ASP- 113 12.18 +/- 0.71 0.072% * 0.3739% (0.29 0.02 0.02) = 0.000% HA ALA 47 - HN ASP- 113 19.20 +/- 0.61 0.004% * 0.1920% (0.15 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 565 (4.37, 8.43, 117.70 ppm): 7 chemical-shift based assignments, quality = 0.851, support = 3.2, residual support = 13.6: O HA ASP- 113 - HN ASP- 113 2.77 +/- 0.05 99.847% * 97.9709% (0.85 3.20 13.59) = 99.999% kept HA ILE 56 - HN ASP- 113 8.70 +/- 0.42 0.112% * 0.3727% (0.52 0.02 0.02) = 0.000% HA PHE 59 - HN ASP- 113 10.42 +/- 0.55 0.038% * 0.3727% (0.52 0.02 0.02) = 0.000% HA LEU 123 - HN ASP- 113 16.83 +/- 0.32 0.002% * 0.2991% (0.41 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 113 22.37 +/- 0.30 0.000% * 0.4921% (0.68 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 113 20.25 +/- 0.66 0.001% * 0.0948% (0.13 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 113 29.08 +/- 0.48 0.000% * 0.3976% (0.55 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 566 (8.18, 8.40, 122.87 ppm): 6 chemical-shift based assignments, quality = 0.91, support = 7.44, residual support = 81.2: T HN GLN 116 - HN LEU 115 2.77 +/- 0.11 34.991% * 85.2788% (0.99 10.00 8.13 101.00) = 76.375% kept HN GLU- 114 - HN LEU 115 2.50 +/- 0.11 63.489% * 14.5369% (0.65 1.00 5.22 17.03) = 23.622% kept HN THR 118 - HN LEU 115 4.69 +/- 0.18 1.496% * 0.0814% (0.95 1.00 0.02 0.02) = 0.003% HN PHE 60 - HN LEU 115 9.46 +/- 0.49 0.023% * 0.0658% (0.76 1.00 0.02 0.02) = 0.000% HN LEU 71 - HN LEU 115 18.03 +/- 0.65 0.000% * 0.0239% (0.28 1.00 0.02 0.02) = 0.000% HN GLU- 15 - HN LEU 115 25.64 +/- 0.93 0.000% * 0.0133% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 567 (8.39, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 8.13, residual support = 101.0: T HN LEU 115 - HN GLN 116 2.77 +/- 0.11 99.987% * 99.8619% (0.98 10.00 8.13 101.00) = 100.000% kept HN PHE 97 - HN GLN 116 12.31 +/- 0.27 0.013% * 0.0999% (0.98 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN GLN 116 32.34 +/- 2.09 0.000% * 0.0382% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 568 (8.67, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.52, residual support = 27.8: T HN SER 117 - HN GLN 116 2.68 +/- 0.19 99.999% * 99.8966% (0.97 10.00 5.52 27.76) = 100.000% kept HN GLY 16 - HN GLN 116 21.16 +/- 0.92 0.000% * 0.0829% (0.80 1.00 0.02 0.02) = 0.000% HN SER 82 - HN GLN 116 25.78 +/- 0.53 0.000% * 0.0205% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 569 (8.18, 8.66, 115.11 ppm): 6 chemical-shift based assignments, quality = 0.972, support = 4.58, residual support = 19.1: T HN GLN 116 - HN SER 117 2.68 +/- 0.19 55.867% * 50.9371% (0.99 10.00 5.52 27.76) = 58.371% kept T HN THR 118 - HN SER 117 2.82 +/- 0.18 41.745% * 48.6147% (0.95 10.00 3.27 7.01) = 41.627% kept HN GLU- 114 - HN SER 117 4.53 +/- 0.24 2.376% * 0.0332% (0.65 1.00 0.02 0.82) = 0.002% T HN PHE 60 - HN SER 117 11.11 +/- 0.48 0.011% * 0.3928% (0.76 10.00 0.02 0.02) = 0.000% HN LEU 71 - HN SER 117 17.91 +/- 0.60 0.001% * 0.0143% (0.28 1.00 0.02 0.02) = 0.000% HN GLU- 15 - HN SER 117 26.02 +/- 0.74 0.000% * 0.0079% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 570 (6.84, 7.41, 111.00 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 1.85, residual support = 114.3: O HE22 GLN 116 - HE21 GLN 116 1.73 +/- 0.00 99.992% * 98.0192% (0.95 1.85 114.32) = 100.000% kept HD2 HIS 122 - HE21 GLN 116 8.81 +/- 1.11 0.008% * 1.0805% (0.96 0.02 0.02) = 0.000% QD PHE 45 - HE21 GLN 116 16.67 +/- 0.77 0.000% * 0.5890% (0.53 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 116 22.65 +/- 1.35 0.000% * 0.3113% (0.28 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 571 (7.42, 6.83, 111.00 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 1.85, residual support = 114.3: O T HE21 GLN 116 - HE22 GLN 116 1.73 +/- 0.00 99.738% * 99.7274% (0.90 10.00 1.85 114.32) = 100.000% kept HN ALA 120 - HE22 GLN 116 5.19 +/- 0.90 0.259% * 0.1178% (0.98 1.00 0.02 0.62) = 0.000% HN ALA 57 - HE22 GLN 116 12.68 +/- 1.62 0.001% * 0.1004% (0.84 1.00 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 116 10.56 +/- 0.99 0.002% * 0.0210% (0.18 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 116 27.14 +/- 3.09 0.000% * 0.0334% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 572 (4.37, 8.17, 116.99 ppm): 7 chemical-shift based assignments, quality = 0.997, support = 0.749, residual support = 1.5: HA ASP- 113 - HN GLN 116 3.96 +/- 0.25 93.053% * 91.8913% (1.00 0.75 1.50) = 99.880% kept HA PHE 59 - HN GLN 116 6.80 +/- 0.63 4.403% * 1.4896% (0.61 0.02 0.02) = 0.077% HA ILE 56 - HN GLN 116 7.56 +/- 0.63 2.428% * 1.4896% (0.61 0.02 0.02) = 0.042% HA LEU 123 - HN GLN 116 12.51 +/- 0.33 0.098% * 1.1954% (0.49 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLN 116 18.64 +/- 0.31 0.009% * 1.9665% (0.80 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 116 19.11 +/- 0.61 0.008% * 0.3789% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 116 25.33 +/- 0.49 0.001% * 1.5887% (0.65 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.04 A, kept. Peak 573 (4.01, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 7.02, residual support = 114.3: O HA GLN 116 - HN GLN 116 2.78 +/- 0.06 99.995% * 98.6444% (1.00 7.02 114.32) = 100.000% kept HA VAL 70 - HN GLN 116 17.65 +/- 0.72 0.002% * 0.2812% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN GLN 116 17.51 +/- 0.57 0.002% * 0.1931% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HN GLN 116 20.15 +/- 0.98 0.001% * 0.0556% (0.20 0.02 0.02) = 0.000% HA SER 48 - HN GLN 116 21.68 +/- 0.58 0.000% * 0.0701% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLN 116 27.24 +/- 0.53 0.000% * 0.2439% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 116 25.64 +/- 0.66 0.000% * 0.1369% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 116 26.92 +/- 0.77 0.000% * 0.1705% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 116 28.25 +/- 0.52 0.000% * 0.2042% (0.73 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 574 (4.13, 8.40, 122.87 ppm): 9 chemical-shift based assignments, quality = 0.97, support = 7.7, residual support = 214.1: O HA LEU 115 - HN LEU 115 2.79 +/- 0.04 82.264% * 70.9093% (1.00 7.94 231.07) = 92.080% kept O HA GLU- 114 - HN LEU 115 3.60 +/- 0.03 17.727% * 28.3024% (0.65 4.89 17.03) = 7.920% kept HA ARG+ 54 - HN LEU 115 13.49 +/- 0.59 0.007% * 0.1158% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 115 17.22 +/- 0.43 0.002% * 0.0942% (0.53 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 115 21.85 +/- 1.09 0.000% * 0.1433% (0.80 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 115 23.20 +/- 0.48 0.000% * 0.1693% (0.95 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 115 23.77 +/- 0.46 0.000% * 0.1790% (1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 115 21.37 +/- 0.46 0.000% * 0.0314% (0.18 0.02 0.02) = 0.000% HA THR 26 - HN LEU 115 27.14 +/- 0.56 0.000% * 0.0553% (0.31 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 575 (4.22, 8.66, 115.11 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 3.58, residual support = 17.6: O HA SER 117 - HN SER 117 2.74 +/- 0.05 99.993% * 96.8903% (0.38 3.58 17.57) = 100.000% kept HA ASP- 62 - HN SER 117 13.78 +/- 0.72 0.007% * 1.3628% (0.95 0.02 0.02) = 0.000% HB THR 26 - HN SER 117 28.67 +/- 0.49 0.000% * 1.1010% (0.76 0.02 0.02) = 0.000% HA SER 82 - HN SER 117 26.78 +/- 0.63 0.000% * 0.6459% (0.45 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 576 (7.91, 7.43, 118.69 ppm): 4 chemical-shift based assignments, quality = 0.828, support = 5.91, residual support = 49.3: T HN ILE 119 - HN ALA 120 2.68 +/- 0.07 99.999% * 99.2864% (0.83 10.00 5.91 49.31) = 100.000% kept T HN CYS 21 - HN ALA 120 21.36 +/- 0.63 0.000% * 0.4963% (0.41 10.00 0.02 0.02) = 0.000% HN ILE 89 - HN ALA 120 20.58 +/- 0.60 0.001% * 0.1105% (0.92 1.00 0.02 0.02) = 0.000% HN SER 37 - HN ALA 120 22.79 +/- 0.70 0.000% * 0.1068% (0.89 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 577 (7.23, 7.51, 116.39 ppm): 4 chemical-shift based assignments, quality = 0.802, support = 6.98, residual support = 52.3: HN HIS 122 - HN LYS+ 121 2.76 +/- 0.07 98.663% * 99.4736% (0.80 6.98 52.30) = 99.999% kept QE PHE 59 - HN LYS+ 121 6.00 +/- 0.65 1.320% * 0.0711% (0.20 0.02 0.02) = 0.001% HN PHE 59 - HN LYS+ 121 11.93 +/- 0.24 0.015% * 0.1728% (0.49 0.02 0.02) = 0.000% HH2 TRP 87 - HN LYS+ 121 18.44 +/- 0.75 0.001% * 0.2825% (0.79 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 578 (7.47, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.257, support = 5.3, residual support = 31.0: HN LEU 123 - HN HIS 122 2.42 +/- 0.16 99.794% * 99.5348% (0.26 5.30 31.04) = 100.000% kept HN ALA 124 - HN HIS 122 6.80 +/- 0.14 0.206% * 0.1290% (0.09 0.02 0.02) = 0.000% HE21 GLN 17 - HN HIS 122 20.70 +/- 1.00 0.000% * 0.1765% (0.12 0.02 0.02) = 0.000% HZ2 TRP 49 - HN HIS 122 24.48 +/- 0.95 0.000% * 0.1597% (0.11 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 579 (7.24, 7.46, 121.46 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.3, residual support = 31.0: HN HIS 122 - HN LEU 123 2.42 +/- 0.16 99.884% * 99.0416% (0.87 5.30 31.04) = 100.000% kept QE PHE 59 - HN LEU 123 7.98 +/- 0.72 0.111% * 0.2267% (0.53 0.02 0.02) = 0.000% HN PHE 59 - HN LEU 123 13.03 +/- 0.52 0.005% * 0.3865% (0.90 0.02 0.02) = 0.000% HH2 TRP 87 - HN LEU 123 19.51 +/- 1.00 0.000% * 0.3451% (0.80 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 580 (4.38, 7.45, 128.80 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 4.5, residual support = 14.8: O HA LEU 123 - HN ALA 124 2.28 +/- 0.03 99.994% * 97.8732% (1.00 4.50 14.83) = 100.000% kept HA LEU 40 - HN ALA 124 13.81 +/- 1.37 0.003% * 0.2122% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 124 15.01 +/- 1.07 0.001% * 0.3909% (0.90 0.02 0.02) = 0.000% HA ASP- 113 - HN ALA 124 16.44 +/- 0.46 0.001% * 0.2468% (0.57 0.02 0.02) = 0.000% HA ILE 56 - HN ALA 124 18.64 +/- 0.64 0.000% * 0.4320% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN ALA 124 16.74 +/- 0.68 0.001% * 0.1487% (0.34 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 124 20.55 +/- 1.41 0.000% * 0.4272% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 124 19.57 +/- 1.13 0.000% * 0.1345% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN ALA 124 24.64 +/- 1.50 0.000% * 0.1345% (0.31 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 581 (4.11, 7.45, 128.80 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 1.89, residual support = 9.48: O HA ALA 124 - HN ALA 124 2.79 +/- 0.21 99.992% * 96.0632% (1.00 1.89 9.48) = 100.000% kept HA LEU 115 - HN ALA 124 14.68 +/- 0.42 0.005% * 0.4559% (0.45 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 124 18.17 +/- 1.38 0.002% * 0.3138% (0.31 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 124 24.13 +/- 0.73 0.000% * 0.9813% (0.97 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 124 23.25 +/- 1.51 0.000% * 0.6985% (0.69 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 124 20.58 +/- 1.11 0.001% * 0.1781% (0.18 0.02 0.02) = 0.000% HA ASN 28 - HN ALA 124 25.45 +/- 1.18 0.000% * 0.4950% (0.49 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 124 31.25 +/- 0.78 0.000% * 0.8142% (0.80 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 582 (4.88, 7.46, 121.46 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 31.0: O HA HIS 122 - HN LEU 123 3.40 +/- 0.13 99.975% * 99.3930% (1.00 4.26 31.04) = 100.000% kept HA VAL 41 - HN LEU 123 14.19 +/- 0.87 0.021% * 0.3741% (0.80 0.02 0.02) = 0.000% HA PHE 45 - HN LEU 123 19.96 +/- 0.57 0.003% * 0.1165% (0.25 0.02 0.02) = 0.000% HA MET 92 - HN LEU 123 23.19 +/- 0.50 0.001% * 0.1165% (0.25 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 583 (4.38, 7.46, 121.46 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 5.95, residual support = 199.7: O HA LEU 123 - HN LEU 123 2.86 +/- 0.06 99.943% * 98.3817% (1.00 5.95 199.71) = 100.000% kept HA LYS+ 99 - HN LEU 123 12.89 +/- 0.78 0.013% * 0.2974% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN LEU 123 12.14 +/- 1.01 0.020% * 0.1614% (0.49 0.02 0.02) = 0.000% HA ASP- 113 - HN LEU 123 12.91 +/- 0.39 0.012% * 0.1878% (0.57 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 123 15.32 +/- 0.60 0.004% * 0.3287% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 123 14.64 +/- 0.52 0.006% * 0.1131% (0.34 0.02 0.02) = 0.000% HA ASN 35 - HN LEU 123 19.37 +/- 1.00 0.001% * 0.3251% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 123 19.38 +/- 0.89 0.001% * 0.1024% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN LEU 123 25.15 +/- 1.44 0.000% * 0.1024% (0.31 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 584 (6.81, 7.24, 114.00 ppm): 5 chemical-shift based assignments, quality = 0.109, support = 6.64, residual support = 68.9: HD2 HIS 122 - HN HIS 122 2.90 +/- 0.36 99.804% * 97.2004% (0.11 6.64 68.85) = 99.999% kept HE22 GLN 116 - HN HIS 122 8.99 +/- 1.13 0.195% * 0.3234% (0.12 0.02 0.02) = 0.001% HE22 GLN 17 - HN HIS 122 22.04 +/- 0.86 0.001% * 0.9293% (0.35 0.02 0.02) = 0.000% HE22 GLN 90 - HN HIS 122 25.68 +/- 2.61 0.000% * 0.7245% (0.27 0.02 0.02) = 0.000% HE22 GLN 32 - HN HIS 122 26.61 +/- 1.08 0.000% * 0.8224% (0.31 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 585 (4.88, 7.24, 114.00 ppm): 3 chemical-shift based assignments, quality = 0.295, support = 5.16, residual support = 68.9: O HA HIS 122 - HN HIS 122 2.87 +/- 0.04 99.984% * 99.2799% (0.30 5.16 68.85) = 100.000% kept HA VAL 41 - HN HIS 122 12.66 +/- 0.74 0.015% * 0.4594% (0.35 0.02 0.02) = 0.000% HA PHE 45 - HN HIS 122 18.12 +/- 0.47 0.002% * 0.2607% (0.20 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 588 (3.95, 7.51, 116.39 ppm): 12 chemical-shift based assignments, quality = 0.536, support = 5.91, residual support = 264.9: O HA LYS+ 121 - HN LYS+ 121 2.76 +/- 0.02 79.812% * 52.1337% (0.49 6.40 319.58) = 82.802% kept O HA ALA 120 - HN LYS+ 121 3.52 +/- 0.02 18.651% * 46.3297% (0.77 3.57 1.47) = 17.195% kept QB SER 117 - HN LYS+ 121 5.43 +/- 0.40 1.530% * 0.0747% (0.22 0.02 0.02) = 0.002% HA LYS+ 65 - HN LYS+ 121 15.76 +/- 0.52 0.002% * 0.2410% (0.72 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 121 16.25 +/- 0.48 0.002% * 0.1846% (0.55 0.02 0.02) = 0.000% HA2 GLY 16 - HN LYS+ 121 19.49 +/- 0.82 0.001% * 0.2542% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 121 23.07 +/- 0.62 0.000% * 0.2542% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 121 24.84 +/- 0.43 0.000% * 0.2152% (0.64 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 121 24.01 +/- 0.64 0.000% * 0.1414% (0.42 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 121 22.03 +/- 0.62 0.000% * 0.0829% (0.25 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 121 22.34 +/- 0.75 0.000% * 0.0415% (0.12 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 121 23.63 +/- 0.68 0.000% * 0.0471% (0.14 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 589 (3.96, 7.43, 118.69 ppm): 13 chemical-shift based assignments, quality = 0.734, support = 3.59, residual support = 11.5: O HA ALA 120 - HN ALA 120 2.80 +/- 0.05 94.478% * 65.2005% (0.74 3.58 11.65) = 98.582% kept HA LYS+ 121 - HN ALA 120 5.07 +/- 0.13 2.748% * 32.1723% (0.35 3.77 1.47) = 1.415% kept QB SER 117 - HN ALA 120 5.06 +/- 0.11 2.763% * 0.0615% (0.12 0.02 6.79) = 0.003% HA LYS+ 65 - HN ALA 120 14.78 +/- 0.40 0.004% * 0.4534% (0.92 0.02 0.02) = 0.000% HB THR 94 - HN ALA 120 16.03 +/- 0.51 0.003% * 0.2037% (0.41 0.02 0.02) = 0.000% HA2 GLY 16 - HN ALA 120 19.02 +/- 0.66 0.001% * 0.4534% (0.92 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 120 20.58 +/- 0.70 0.001% * 0.2391% (0.49 0.02 0.02) = 0.000% QB SER 85 - HN ALA 120 23.49 +/- 0.61 0.000% * 0.4534% (0.92 0.02 0.02) = 0.000% QB SER 48 - HN ALA 120 23.92 +/- 0.49 0.000% * 0.2572% (0.52 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 120 22.26 +/- 0.71 0.000% * 0.1402% (0.28 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 120 22.84 +/- 0.70 0.000% * 0.1402% (0.28 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 120 24.94 +/- 0.66 0.000% * 0.1550% (0.31 0.02 0.02) = 0.000% HA SER 48 - HN ALA 120 25.12 +/- 0.58 0.000% * 0.0701% (0.14 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 592 (1.67, 7.45, 128.80 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 4.59, residual support = 14.8: HB2 LEU 123 - HN ALA 124 4.02 +/- 0.28 99.246% * 96.5169% (0.76 4.59 14.83) = 99.997% kept HB2 LYS+ 121 - HN ALA 124 9.43 +/- 0.20 0.639% * 0.3997% (0.73 0.02 0.02) = 0.003% QD LYS+ 65 - HN ALA 124 14.29 +/- 1.01 0.060% * 0.4207% (0.76 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 124 16.89 +/- 1.43 0.023% * 0.5207% (0.95 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 124 18.85 +/- 1.55 0.012% * 0.5207% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 124 21.63 +/- 0.75 0.004% * 0.2679% (0.49 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 124 23.97 +/- 0.75 0.002% * 0.4408% (0.80 0.02 0.02) = 0.000% HB2 LEU 73 - HN ALA 124 21.22 +/- 1.07 0.005% * 0.1373% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN ALA 124 21.06 +/- 1.09 0.005% * 0.1089% (0.20 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 124 27.90 +/- 1.02 0.001% * 0.4598% (0.84 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 124 25.80 +/- 0.82 0.002% * 0.2066% (0.38 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.20 A, kept. Peak 593 (1.36, 7.45, 128.80 ppm): 16 chemical-shift based assignments, quality = 0.647, support = 1.89, residual support = 9.48: O QB ALA 124 - HN ALA 124 2.29 +/- 0.28 99.986% * 87.6836% (0.65 1.89 9.48) = 100.000% kept HB2 LEU 63 - HN ALA 124 12.01 +/- 0.52 0.006% * 0.5373% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 124 15.33 +/- 1.16 0.002% * 0.8105% (0.57 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 124 14.36 +/- 1.20 0.002% * 0.8105% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 124 18.05 +/- 0.57 0.001% * 1.2418% (0.87 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 124 18.16 +/- 0.89 0.000% * 1.0940% (0.76 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 124 19.24 +/- 0.49 0.000% * 1.0940% (0.76 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 124 19.17 +/- 1.05 0.000% * 0.6968% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 124 20.59 +/- 1.60 0.000% * 0.9834% (0.69 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 124 21.83 +/- 0.77 0.000% * 1.2839% (0.90 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 124 21.44 +/- 1.17 0.000% * 0.9261% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 124 21.21 +/- 2.33 0.000% * 0.6968% (0.49 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 124 24.16 +/- 0.68 0.000% * 1.2418% (0.87 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 124 22.46 +/- 2.19 0.000% * 0.2507% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 124 23.72 +/- 1.30 0.000% * 0.2507% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 124 28.64 +/- 1.13 0.000% * 0.3980% (0.28 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 594 (3.95, 7.46, 121.46 ppm): 10 chemical-shift based assignments, quality = 0.978, support = 4.01, residual support = 25.1: HA ALA 120 - HN LEU 123 2.95 +/- 0.21 81.599% * 69.1806% (0.99 4.19 27.26) = 91.428% kept HA LYS+ 121 - HN LEU 123 3.92 +/- 0.36 18.254% * 28.9909% (0.84 2.08 2.36) = 8.571% kept QB SER 117 - HN LEU 123 8.63 +/- 0.31 0.135% * 0.1623% (0.49 0.02 0.02) = 0.000% HA LYS+ 65 - HN LEU 123 13.88 +/- 0.71 0.008% * 0.2291% (0.69 0.02 0.02) = 0.000% HA2 GLY 16 - HN LEU 123 17.29 +/- 0.97 0.002% * 0.2549% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN LEU 123 18.62 +/- 0.58 0.001% * 0.2991% (0.90 0.02 0.02) = 0.000% QB SER 85 - HN LEU 123 24.99 +/- 0.65 0.000% * 0.2549% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN LEU 123 26.32 +/- 0.44 0.000% * 0.3219% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 123 25.90 +/- 0.63 0.000% * 0.2549% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 123 24.16 +/- 0.65 0.000% * 0.0515% (0.15 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 595 (2.76, 7.46, 121.46 ppm): 5 chemical-shift based assignments, quality = 0.988, support = 4.68, residual support = 30.7: HB3 HIS 122 - HN LEU 123 3.72 +/- 0.42 93.469% * 84.2972% (0.99 4.73 31.04) = 98.742% kept QE LYS+ 121 - HN LEU 123 6.30 +/- 0.82 6.527% * 15.3791% (0.76 1.12 2.36) = 1.258% kept HG2 GLN 30 - HN LEU 123 22.28 +/- 1.04 0.003% * 0.1000% (0.28 0.02 0.02) = 0.000% HB3 ASP- 78 - HN LEU 123 28.96 +/- 0.55 0.000% * 0.1750% (0.49 0.02 0.02) = 0.000% HB3 ASN 28 - HN LEU 123 25.02 +/- 0.84 0.001% * 0.0487% (0.14 0.02 0.02) = 0.000% Distance limit 4.55 A violated in 0 structures by 0.00 A, kept. Peak 596 (1.85, 7.46, 121.46 ppm): 14 chemical-shift based assignments, quality = 0.764, support = 5.52, residual support = 199.7: HG LEU 123 - HN LEU 123 3.51 +/- 0.16 97.545% * 96.6340% (0.76 5.52 199.71) = 99.995% kept HB3 ASP- 105 - HN LEU 123 8.70 +/- 0.44 0.478% * 0.3504% (0.76 0.02 0.02) = 0.002% HG3 PRO 68 - HN LEU 123 11.61 +/- 2.76 0.418% * 0.3977% (0.87 0.02 0.02) = 0.002% QB LYS+ 66 - HN LEU 123 7.40 +/- 0.76 1.462% * 0.0907% (0.20 0.02 0.02) = 0.001% QB LYS+ 106 - HN LEU 123 12.94 +/- 0.40 0.042% * 0.2056% (0.45 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 123 16.41 +/- 0.63 0.010% * 0.3830% (0.84 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 123 14.98 +/- 1.14 0.019% * 0.1564% (0.34 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 123 16.50 +/- 0.71 0.010% * 0.2232% (0.49 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 123 18.82 +/- 0.81 0.004% * 0.2966% (0.65 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 123 16.91 +/- 0.57 0.008% * 0.0621% (0.14 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 123 22.98 +/- 1.13 0.001% * 0.3672% (0.80 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 123 23.14 +/- 0.89 0.001% * 0.3504% (0.76 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 123 26.02 +/- 0.75 0.001% * 0.2596% (0.57 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 123 26.75 +/- 0.56 0.001% * 0.2232% (0.49 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 1 structures by 0.13 A, kept. Peak 597 (1.67, 7.46, 121.46 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 5.85, residual support = 199.7: O HB2 LEU 123 - HN LEU 123 2.45 +/- 0.39 97.907% * 97.2454% (0.76 5.85 199.71) = 99.993% kept HB2 LYS+ 121 - HN LEU 123 4.99 +/- 0.20 2.081% * 0.3161% (0.73 0.02 2.36) = 0.007% QD LYS+ 65 - HN LEU 123 14.27 +/- 0.78 0.004% * 0.3327% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 123 16.50 +/- 1.22 0.002% * 0.4118% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 123 16.80 +/- 0.99 0.002% * 0.4118% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 123 17.61 +/- 0.82 0.001% * 0.2119% (0.49 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 123 20.20 +/- 0.63 0.001% * 0.3486% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LEU 123 18.20 +/- 0.93 0.001% * 0.0862% (0.20 0.02 0.02) = 0.000% HB2 LEU 73 - HN LEU 123 18.68 +/- 0.80 0.001% * 0.1085% (0.25 0.02 0.02) = 0.000% HB VAL 83 - HN LEU 123 24.44 +/- 0.82 0.000% * 0.3636% (0.84 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 123 21.71 +/- 0.89 0.000% * 0.1634% (0.38 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.06 A, kept. Peak 598 (0.85, 7.46, 121.46 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 6.39, residual support = 199.7: QD1 LEU 123 - HN LEU 123 2.39 +/- 0.28 96.265% * 98.8097% (0.90 6.39 199.71) = 99.997% kept QD2 LEU 123 - HN LEU 123 4.27 +/- 0.10 3.359% * 0.0532% (0.15 0.02 199.71) = 0.002% QG1 VAL 70 - HN LEU 123 7.17 +/- 1.01 0.266% * 0.2370% (0.69 0.02 0.02) = 0.001% HB3 LEU 104 - HN LEU 123 9.39 +/- 0.69 0.038% * 0.3420% (0.99 0.02 0.02) = 0.000% HB3 LEU 63 - HN LEU 123 8.52 +/- 0.75 0.068% * 0.0532% (0.15 0.02 0.02) = 0.000% QD1 LEU 71 - HN LEU 123 14.23 +/- 0.83 0.003% * 0.3094% (0.90 0.02 0.02) = 0.000% QG1 VAL 18 - HN LEU 123 14.45 +/- 0.88 0.003% * 0.1953% (0.57 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 601 (3.96, 7.24, 114.00 ppm): 12 chemical-shift based assignments, quality = 0.262, support = 6.47, residual support = 29.4: O HA LYS+ 121 - HN HIS 122 3.58 +/- 0.05 62.613% * 40.2867% (0.20 6.88 52.30) = 54.009% kept HA ALA 120 - HN HIS 122 3.94 +/- 0.36 36.697% * 58.5319% (0.33 5.99 2.61) = 45.991% kept QB SER 117 - HN HIS 122 7.74 +/- 0.40 0.655% * 0.0516% (0.09 0.02 0.02) = 0.001% HA LYS+ 65 - HN HIS 122 14.12 +/- 0.80 0.017% * 0.1908% (0.33 0.02 0.02) = 0.000% HA2 GLY 16 - HN HIS 122 17.41 +/- 1.02 0.005% * 0.1995% (0.34 0.02 0.02) = 0.000% HB THR 94 - HN HIS 122 16.52 +/- 0.51 0.007% * 0.1337% (0.23 0.02 0.02) = 0.000% QB SER 85 - HN HIS 122 22.96 +/- 0.63 0.001% * 0.1995% (0.34 0.02 0.02) = 0.000% QB SER 48 - HN HIS 122 24.87 +/- 0.37 0.001% * 0.1580% (0.27 0.02 0.02) = 0.000% HD2 PRO 52 - HN HIS 122 22.70 +/- 0.60 0.001% * 0.0705% (0.12 0.02 0.02) = 0.000% HA2 GLY 51 - HN HIS 122 24.71 +/- 0.62 0.001% * 0.1006% (0.17 0.02 0.02) = 0.000% HA GLN 32 - HN HIS 122 21.53 +/- 0.86 0.001% * 0.0409% (0.07 0.02 0.02) = 0.000% HA ALA 88 - HN HIS 122 22.59 +/- 0.72 0.001% * 0.0362% (0.06 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 602 (3.70, 7.24, 114.00 ppm): 7 chemical-shift based assignments, quality = 0.262, support = 3.84, residual support = 7.28: HA ILE 119 - HN HIS 122 3.67 +/- 0.27 84.346% * 51.7804% (0.27 3.76 8.35) = 85.509% kept HA THR 118 - HN HIS 122 5.01 +/- 0.39 15.617% * 47.3956% (0.21 4.34 0.98) = 14.491% kept HD3 PRO 58 - HN HIS 122 14.31 +/- 0.31 0.025% * 0.1002% (0.10 0.02 0.02) = 0.000% HA2 GLY 109 - HN HIS 122 18.00 +/- 0.31 0.006% * 0.1112% (0.11 0.02 0.02) = 0.000% HA VAL 75 - HN HIS 122 20.67 +/- 0.55 0.003% * 0.1896% (0.19 0.02 0.02) = 0.000% HA ALA 84 - HN HIS 122 20.89 +/- 0.65 0.003% * 0.1754% (0.17 0.02 0.02) = 0.000% HB2 TRP 49 - HN HIS 122 27.75 +/- 0.70 0.000% * 0.2476% (0.24 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.01 A, kept. Peak 603 (3.47, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.109, support = 5.28, residual support = 68.9: O HB2 HIS 122 - HN HIS 122 3.55 +/- 0.10 98.895% * 98.4689% (0.11 5.28 68.85) = 99.997% kept HA LEU 63 - HN HIS 122 7.87 +/- 0.74 1.052% * 0.2116% (0.06 0.02 0.02) = 0.002% HA LYS+ 112 - HN HIS 122 12.54 +/- 0.38 0.052% * 0.6839% (0.20 0.02 0.02) = 0.000% HB2 HIS 22 - HN HIS 122 26.96 +/- 0.79 0.001% * 0.6356% (0.19 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 604 (2.76, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.323, support = 6.09, residual support = 68.4: O HB3 HIS 122 - HN HIS 122 2.44 +/- 0.22 96.148% * 58.7714% (0.33 6.08 68.85) = 97.277% kept QE LYS+ 121 - HN HIS 122 4.98 +/- 1.08 3.852% * 41.0563% (0.21 6.46 52.30) = 2.723% kept HG2 GLN 30 - HN HIS 122 20.87 +/- 1.06 0.000% * 0.0367% (0.06 0.02 0.02) = 0.000% HB3 ASP- 78 - HN HIS 122 27.17 +/- 0.43 0.000% * 0.1356% (0.23 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 605 (1.66, 7.24, 114.00 ppm): 12 chemical-shift based assignments, quality = 0.325, support = 7.49, residual support = 51.1: HB2 LYS+ 121 - HN HIS 122 3.19 +/- 0.30 85.766% * 72.7909% (0.33 7.61 52.30) = 94.399% kept HB2 LEU 123 - HN HIS 122 4.55 +/- 0.52 14.178% * 26.1248% (0.17 5.31 31.04) = 5.601% kept QD LYS+ 65 - HN HIS 122 14.52 +/- 0.68 0.011% * 0.1951% (0.34 0.02 0.02) = 0.000% QD LYS+ 102 - HN HIS 122 14.97 +/- 1.03 0.010% * 0.1468% (0.26 0.02 0.02) = 0.000% QD LYS+ 38 - HN HIS 122 16.27 +/- 0.79 0.005% * 0.2003% (0.35 0.02 0.02) = 0.000% QB ALA 57 - HN HIS 122 14.42 +/- 0.33 0.011% * 0.0354% (0.06 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN HIS 122 16.75 +/- 0.73 0.004% * 0.0831% (0.15 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN HIS 122 16.37 +/- 0.80 0.005% * 0.0504% (0.09 0.02 0.02) = 0.000% HG3 PRO 93 - HN HIS 122 18.63 +/- 0.48 0.002% * 0.1063% (0.19 0.02 0.02) = 0.000% HB VAL 83 - HN HIS 122 22.35 +/- 0.72 0.001% * 0.2003% (0.35 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN HIS 122 16.87 +/- 0.51 0.004% * 0.0312% (0.05 0.02 0.02) = 0.000% HB3 MET 92 - HN HIS 122 19.88 +/- 0.85 0.002% * 0.0354% (0.06 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 606 (1.52, 7.24, 114.00 ppm): 9 chemical-shift based assignments, quality = 0.282, support = 6.65, residual support = 52.3: HB3 LYS+ 121 - HN HIS 122 3.77 +/- 0.39 50.145% * 66.9471% (0.35 6.36 52.30) = 67.859% kept HD2 LYS+ 121 - HN HIS 122 3.82 +/- 1.42 49.552% * 32.0868% (0.15 7.27 52.30) = 32.140% kept HG LEU 104 - HN HIS 122 9.36 +/- 0.77 0.136% * 0.2105% (0.35 0.02 0.02) = 0.001% QD LYS+ 66 - HN HIS 122 10.09 +/- 0.92 0.136% * 0.1720% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN HIS 122 14.06 +/- 0.25 0.013% * 0.1983% (0.33 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN HIS 122 14.70 +/- 0.72 0.011% * 0.0733% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN HIS 122 17.37 +/- 0.78 0.004% * 0.1926% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN HIS 122 19.12 +/- 1.94 0.002% * 0.0597% (0.10 0.02 0.02) = 0.000% QG2 THR 26 - HN HIS 122 19.69 +/- 0.69 0.002% * 0.0597% (0.10 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.03 A, kept. Peak 607 (0.86, 7.24, 114.00 ppm): 7 chemical-shift based assignments, quality = 0.307, support = 6.33, residual support = 31.0: QD1 LEU 123 - HN HIS 122 3.21 +/- 0.57 95.845% * 98.4928% (0.31 6.34 31.04) = 99.988% kept QG1 VAL 70 - HN HIS 122 6.81 +/- 0.83 2.103% * 0.3553% (0.35 0.02 0.02) = 0.008% HB3 LEU 104 - HN HIS 122 7.52 +/- 0.67 1.268% * 0.1886% (0.19 0.02 0.02) = 0.003% HB3 LEU 63 - HN HIS 122 7.70 +/- 0.86 0.705% * 0.2319% (0.23 0.02 0.02) = 0.002% QD1 LEU 71 - HN HIS 122 13.19 +/- 0.66 0.033% * 0.3109% (0.31 0.02 0.02) = 0.000% QG1 VAL 18 - HN HIS 122 13.52 +/- 0.97 0.027% * 0.3577% (0.35 0.02 0.02) = 0.000% QG1 VAL 108 - HN HIS 122 14.37 +/- 0.28 0.019% * 0.0628% (0.06 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.02 A, kept. Peak 608 (3.70, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.524, support = 2.37, residual support = 6.23: HA THR 118 - HN LYS+ 121 3.26 +/- 0.20 73.804% * 44.5189% (0.49 2.40 8.40) = 69.887% kept HA ILE 119 - HN LYS+ 121 3.91 +/- 0.14 26.177% * 54.0825% (0.61 2.31 1.19) = 30.113% kept HD3 PRO 58 - HN LYS+ 121 13.81 +/- 0.34 0.013% * 0.1701% (0.22 0.02 0.02) = 0.000% HA2 GLY 109 - HN LYS+ 121 16.61 +/- 0.15 0.004% * 0.1888% (0.25 0.02 0.02) = 0.000% HA ALA 84 - HN LYS+ 121 21.13 +/- 0.58 0.001% * 0.2977% (0.39 0.02 0.02) = 0.000% HA VAL 75 - HN LYS+ 121 21.51 +/- 0.48 0.001% * 0.3218% (0.42 0.02 0.02) = 0.000% HB2 TRP 49 - HN LYS+ 121 27.21 +/- 0.71 0.000% * 0.4202% (0.55 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 609 (1.66, 7.51, 116.39 ppm): 12 chemical-shift based assignments, quality = 0.758, support = 6.81, residual support = 319.6: O HB2 LYS+ 121 - HN LYS+ 121 2.07 +/- 0.08 99.353% * 98.2169% (0.76 6.81 319.58) = 99.999% kept HB2 LEU 123 - HN LYS+ 121 4.98 +/- 0.66 0.642% * 0.1483% (0.39 0.02 2.36) = 0.001% QD LYS+ 65 - HN LYS+ 121 15.63 +/- 0.66 0.001% * 0.2941% (0.77 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 121 15.91 +/- 0.99 0.001% * 0.2213% (0.58 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 121 14.18 +/- 0.80 0.001% * 0.0760% (0.20 0.02 0.02) = 0.000% QD LYS+ 38 - HN LYS+ 121 18.36 +/- 0.71 0.000% * 0.3020% (0.79 0.02 0.02) = 0.000% QB ALA 57 - HN LYS+ 121 14.33 +/- 0.44 0.001% * 0.0534% (0.14 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 121 17.87 +/- 0.43 0.000% * 0.1603% (0.42 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN LYS+ 121 14.66 +/- 0.45 0.001% * 0.0470% (0.12 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LYS+ 121 17.48 +/- 0.72 0.000% * 0.1253% (0.33 0.02 0.02) = 0.000% HB VAL 83 - HN LYS+ 121 23.10 +/- 0.57 0.000% * 0.3020% (0.79 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 121 19.03 +/- 0.98 0.000% * 0.0534% (0.14 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 610 (1.50, 7.51, 116.39 ppm): 8 chemical-shift based assignments, quality = 0.554, support = 5.46, residual support = 252.9: HD2 LYS+ 121 - HN LYS+ 121 3.27 +/- 0.52 40.581% * 83.4914% (0.64 6.07 319.58) = 79.048% kept QB ALA 120 - HN LYS+ 121 3.00 +/- 0.07 59.289% * 15.1461% (0.22 3.17 1.47) = 20.951% kept HG LEU 115 - HN LYS+ 121 9.39 +/- 0.94 0.085% * 0.0956% (0.22 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 121 11.18 +/- 0.84 0.023% * 0.1413% (0.33 0.02 0.02) = 0.000% HB3 LEU 40 - HN LYS+ 121 11.69 +/- 0.69 0.018% * 0.1673% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 121 15.94 +/- 0.60 0.003% * 0.2981% (0.70 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 121 19.03 +/- 0.65 0.001% * 0.3429% (0.80 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 121 21.06 +/- 0.65 0.000% * 0.3173% (0.74 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.04 A, kept. Peak 611 (1.15, 7.51, 116.39 ppm): 6 chemical-shift based assignments, quality = 0.774, support = 5.85, residual support = 319.5: HG2 LYS+ 121 - HN LYS+ 121 4.05 +/- 0.25 90.409% * 99.0679% (0.77 5.85 319.58) = 99.988% kept HG13 ILE 119 - HN LYS+ 121 6.12 +/- 0.18 8.063% * 0.0694% (0.16 0.02 1.19) = 0.006% QG2 VAL 107 - HN LYS+ 121 8.10 +/- 0.10 1.459% * 0.3476% (0.79 0.02 0.02) = 0.006% HG13 ILE 103 - HN LYS+ 121 14.00 +/- 0.57 0.055% * 0.2269% (0.52 0.02 0.02) = 0.000% QB ALA 20 - HN LYS+ 121 19.47 +/- 0.48 0.008% * 0.2269% (0.52 0.02 0.02) = 0.000% HB3 LEU 31 - HN LYS+ 121 20.25 +/- 0.75 0.006% * 0.0614% (0.14 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.24 A, kept. Peak 612 (0.85, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.719, support = 2.21, residual support = 2.36: QD1 LEU 123 - HN LYS+ 121 4.35 +/- 0.09 86.541% * 96.6321% (0.72 2.21 2.36) = 99.951% kept HB3 LEU 104 - HN LYS+ 121 8.52 +/- 0.38 1.607% * 0.9677% (0.79 0.02 0.02) = 0.019% QD2 LEU 123 - HN LYS+ 121 6.37 +/- 0.17 9.025% * 0.1506% (0.12 0.02 2.36) = 0.016% QG1 VAL 70 - HN LYS+ 121 8.96 +/- 0.76 1.347% * 0.6706% (0.55 0.02 0.02) = 0.011% HB3 LEU 63 - HN LYS+ 121 9.25 +/- 0.93 1.360% * 0.1506% (0.12 0.02 0.02) = 0.002% QD1 LEU 71 - HN LYS+ 121 14.94 +/- 0.65 0.055% * 0.8756% (0.72 0.02 0.02) = 0.001% QG1 VAL 18 - HN LYS+ 121 14.57 +/- 0.97 0.066% * 0.5527% (0.45 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.36 A, kept. Peak 613 (2.04, 7.43, 118.69 ppm): 11 chemical-shift based assignments, quality = 0.905, support = 5.11, residual support = 49.3: HB ILE 119 - HN ALA 120 3.07 +/- 0.14 99.920% * 97.5157% (0.90 5.11 49.31) = 100.000% kept HB2 LYS+ 111 - HN ALA 120 11.08 +/- 0.49 0.048% * 0.1201% (0.28 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 120 14.37 +/- 0.30 0.010% * 0.3250% (0.77 0.02 0.02) = 0.000% HB3 PRO 68 - HN ALA 120 15.89 +/- 2.08 0.008% * 0.2360% (0.56 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 120 15.72 +/- 0.74 0.006% * 0.1744% (0.41 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ALA 120 20.03 +/- 0.81 0.001% * 0.3882% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 120 19.16 +/- 0.96 0.002% * 0.2973% (0.71 0.02 0.02) = 0.000% HB2 GLN 30 - HN ALA 120 21.15 +/- 0.97 0.001% * 0.3813% (0.90 0.02 0.02) = 0.000% HG3 GLN 30 - HN ALA 120 23.10 +/- 0.83 0.001% * 0.3680% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - HN ALA 120 19.04 +/- 0.86 0.002% * 0.0970% (0.23 0.02 0.02) = 0.000% HB2 GLN 17 - HN ALA 120 19.21 +/- 0.74 0.002% * 0.0970% (0.23 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.04 A, kept. Peak 614 (1.49, 7.43, 118.69 ppm): 9 chemical-shift based assignments, quality = 0.486, support = 3.4, residual support = 11.7: O QB ALA 120 - HN ALA 120 2.00 +/- 0.08 99.394% * 95.3200% (0.49 3.40 11.65) = 99.996% kept HD2 LYS+ 121 - HN ALA 120 5.17 +/- 0.76 0.519% * 0.5615% (0.49 0.02 1.47) = 0.003% HG LEU 115 - HN ALA 120 7.55 +/- 1.04 0.072% * 0.5615% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 120 10.05 +/- 0.93 0.007% * 0.2112% (0.18 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 120 12.98 +/- 0.80 0.001% * 0.8156% (0.71 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 120 11.87 +/- 2.97 0.005% * 0.1647% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 120 14.63 +/- 0.64 0.001% * 0.6473% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 120 18.32 +/- 0.77 0.000% * 0.9852% (0.85 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 120 21.22 +/- 0.70 0.000% * 0.7331% (0.63 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 615 (0.97, 7.43, 118.69 ppm): 8 chemical-shift based assignments, quality = 0.486, support = 5.76, residual support = 49.3: QG2 ILE 119 - HN ALA 120 2.39 +/- 0.35 99.834% * 96.6920% (0.49 5.76 49.31) = 99.999% kept QD1 LEU 67 - HN ALA 120 8.71 +/- 2.55 0.123% * 0.5107% (0.74 0.02 0.02) = 0.001% QD2 LEU 40 - HN ALA 120 10.21 +/- 0.58 0.027% * 0.4875% (0.71 0.02 0.02) = 0.000% QG2 ILE 103 - HN ALA 120 12.02 +/- 0.39 0.009% * 0.5720% (0.83 0.02 0.02) = 0.000% QD1 ILE 103 - HN ALA 120 14.11 +/- 0.89 0.003% * 0.4632% (0.67 0.02 0.02) = 0.000% QD2 LEU 71 - HN ALA 120 15.56 +/- 0.63 0.002% * 0.5328% (0.77 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ALA 120 18.68 +/- 0.81 0.001% * 0.6156% (0.89 0.02 0.02) = 0.000% HB VAL 75 - HN ALA 120 19.09 +/- 0.67 0.001% * 0.1262% (0.18 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 616 (3.96, 8.66, 115.11 ppm): 12 chemical-shift based assignments, quality = 0.249, support = 3.33, residual support = 17.6: O QB SER 117 - HN SER 117 2.19 +/- 0.05 99.882% * 85.6268% (0.25 3.33 17.57) = 99.998% kept HA ALA 120 - HN SER 117 7.28 +/- 0.22 0.077% * 1.9486% (0.95 0.02 6.79) = 0.002% HA LYS+ 121 - HN SER 117 8.22 +/- 0.44 0.038% * 1.1663% (0.57 0.02 0.02) = 0.001% HB THR 94 - HN SER 117 14.61 +/- 0.43 0.001% * 1.3326% (0.65 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 117 17.86 +/- 0.55 0.000% * 1.9016% (0.92 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 117 18.34 +/- 0.61 0.000% * 0.7027% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 117 22.36 +/- 0.73 0.000% * 1.9880% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HN SER 117 20.07 +/- 0.58 0.000% * 1.0027% (0.49 0.02 0.02) = 0.000% QB SER 85 - HN SER 117 22.43 +/- 0.72 0.000% * 1.9880% (0.97 0.02 0.02) = 0.000% QB SER 48 - HN SER 117 22.66 +/- 0.52 0.000% * 1.5743% (0.76 0.02 0.02) = 0.000% HA ALA 88 - HN SER 117 21.23 +/- 0.76 0.000% * 0.3608% (0.18 0.02 0.02) = 0.000% HA GLN 32 - HN SER 117 27.40 +/- 0.54 0.000% * 0.4077% (0.20 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 617 (2.52, 8.66, 115.11 ppm): 5 chemical-shift based assignments, quality = 0.386, support = 5.13, residual support = 27.8: HG3 GLN 116 - HN SER 117 4.88 +/- 0.88 44.271% * 69.0019% (0.49 5.01 27.76) = 65.030% kept HG2 GLN 116 - HN SER 117 4.68 +/- 0.74 54.785% * 29.9821% (0.20 5.36 27.76) = 34.967% kept HB3 PHE 95 - HN SER 117 9.67 +/- 0.28 0.919% * 0.1411% (0.25 0.02 0.02) = 0.003% HB3 TRP 87 - HN SER 117 17.67 +/- 0.55 0.024% * 0.3203% (0.57 0.02 0.02) = 0.000% HG2 GLU- 25 - HN SER 117 31.81 +/- 0.46 0.001% * 0.5546% (0.98 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 1 structures by 0.45 A, kept. Peak 618 (2.36, 8.66, 115.11 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 4.86, residual support = 27.8: HB2 GLN 116 - HN SER 117 3.16 +/- 0.21 99.910% * 98.7643% (0.97 4.86 27.76) = 100.000% kept HB3 PHE 97 - HN SER 117 11.73 +/- 0.24 0.041% * 0.4215% (1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HN SER 117 11.85 +/- 1.38 0.048% * 0.3061% (0.73 0.02 0.02) = 0.000% HB2 GLU- 100 - HN SER 117 22.55 +/- 0.88 0.001% * 0.3780% (0.90 0.02 0.02) = 0.000% QG GLU- 79 - HN SER 117 24.76 +/- 0.93 0.001% * 0.1301% (0.31 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.09 A, kept. Peak 620 (2.53, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 7.02, residual support = 114.3: HG2 GLN 116 - HN GLN 116 3.65 +/- 0.22 99.442% * 99.4047% (0.73 7.02 114.32) = 99.998% kept HB3 PHE 95 - HN GLN 116 8.75 +/- 0.27 0.558% * 0.3122% (0.80 0.02 0.02) = 0.002% HG2 GLU- 25 - HN GLN 116 30.95 +/- 0.48 0.000% * 0.2831% (0.73 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.15 A, kept. Peak 621 (2.37, 8.17, 116.99 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 7.63, residual support = 114.3: O HB2 GLN 116 - HN GLN 116 2.08 +/- 0.06 99.979% * 99.1543% (0.98 7.63 114.32) = 100.000% kept HB2 PRO 58 - HN GLN 116 9.55 +/- 1.36 0.019% * 0.1189% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLN 116 12.27 +/- 0.22 0.002% * 0.2378% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLN 116 23.38 +/- 0.73 0.000% * 0.2652% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HN GLN 116 23.24 +/- 0.96 0.000% * 0.1501% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HN GLN 116 26.13 +/- 0.66 0.000% * 0.0737% (0.28 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 622 (1.99, 8.17, 116.99 ppm): 11 chemical-shift based assignments, quality = 0.795, support = 7.33, residual support = 95.7: HB2 LEU 115 - HN GLN 116 3.48 +/- 0.35 85.790% * 67.0911% (0.80 7.51 101.00) = 94.770% kept QB GLU- 114 - HN GLN 116 5.15 +/- 0.38 9.911% * 32.0304% (0.69 4.18 0.51) = 5.227% kept HB2 LYS+ 111 - HN GLN 116 6.01 +/- 0.48 3.993% * 0.0344% (0.15 0.02 0.02) = 0.002% HG3 PRO 58 - HN GLN 116 9.54 +/- 0.87 0.269% * 0.1865% (0.84 0.02 0.02) = 0.001% HB2 LEU 67 - HN GLN 116 15.45 +/- 1.59 0.014% * 0.0918% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLN 116 18.31 +/- 2.13 0.007% * 0.1865% (0.84 0.02 0.02) = 0.000% HB VAL 18 - HN GLN 116 16.55 +/- 0.92 0.009% * 0.0442% (0.20 0.02 0.02) = 0.000% HB ILE 19 - HN GLN 116 20.77 +/- 0.67 0.002% * 0.1706% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLN 116 19.89 +/- 0.63 0.003% * 0.0442% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLN 116 21.30 +/- 0.94 0.002% * 0.0442% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 116 30.48 +/- 0.46 0.000% * 0.0761% (0.34 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.24 A, kept. Peak 623 (1.46, 8.17, 116.99 ppm): 10 chemical-shift based assignments, quality = 0.815, support = 8.3, residual support = 101.0: HG LEU 115 - HN GLN 116 2.97 +/- 1.21 69.550% * 43.2443% (0.73 8.42 101.00) = 65.092% kept HB3 LEU 115 - HN GLN 116 3.80 +/- 0.66 28.778% * 56.0422% (0.98 8.08 101.00) = 34.904% kept QB ALA 120 - HN GLN 116 6.04 +/- 0.33 1.606% * 0.1027% (0.73 0.02 0.62) = 0.004% QG LYS+ 66 - HN GLN 116 11.39 +/- 1.01 0.038% * 0.0531% (0.38 0.02 0.02) = 0.000% HG LEU 67 - HN GLN 116 15.64 +/- 2.63 0.009% * 0.1415% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HN GLN 116 15.69 +/- 0.60 0.005% * 0.1387% (0.98 0.02 0.02) = 0.000% HB3 LEU 40 - HN GLN 116 16.69 +/- 0.77 0.004% * 0.0689% (0.49 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 116 15.70 +/- 1.44 0.006% * 0.0315% (0.22 0.02 0.02) = 0.000% HG LEU 73 - HN GLN 116 18.82 +/- 0.47 0.002% * 0.0801% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN GLN 116 22.10 +/- 1.43 0.001% * 0.0972% (0.69 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.04 A, kept. Peak 624 (0.45, 8.17, 116.99 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 7.61, residual support = 101.0: QD1 LEU 115 - HN GLN 116 3.40 +/- 0.87 99.982% * 99.6304% (0.49 7.61 101.00) = 100.000% kept QG1 VAL 75 - HN GLN 116 16.30 +/- 0.53 0.018% * 0.3696% (0.69 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.04 A, kept. Peak 625 (0.58, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 0.566, support = 10.0, residual support = 101.0: QD2 LEU 115 - HN GLN 116 2.86 +/- 0.54 98.865% * 98.5889% (0.57 10.00 101.00) = 99.997% kept QD1 LEU 63 - HN GLN 116 7.07 +/- 0.49 0.704% * 0.3124% (0.90 0.02 0.02) = 0.002% QD2 LEU 63 - HN GLN 116 7.81 +/- 0.62 0.391% * 0.2910% (0.84 0.02 0.02) = 0.001% QD1 LEU 104 - HN GLN 116 13.23 +/- 0.39 0.016% * 0.1075% (0.31 0.02 0.02) = 0.000% QD1 LEU 73 - HN GLN 116 16.98 +/- 0.68 0.004% * 0.3124% (0.90 0.02 0.02) = 0.000% QD2 LEU 98 - HN GLN 116 13.90 +/- 0.98 0.013% * 0.0538% (0.15 0.02 0.02) = 0.000% QG2 VAL 41 - HN GLN 116 16.25 +/- 0.49 0.005% * 0.0969% (0.28 0.02 0.02) = 0.000% QD2 LEU 80 - HN GLN 116 20.01 +/- 0.71 0.001% * 0.1833% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN GLN 116 20.42 +/- 1.58 0.001% * 0.0538% (0.15 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 626 (1.03, 8.17, 116.99 ppm): 4 chemical-shift based assignments, quality = 0.719, support = 1.42, residual support = 13.6: QD1 ILE 119 - HN GLN 116 4.54 +/- 0.31 78.935% * 89.1072% (0.73 1.45 13.90) = 97.868% kept HG3 LYS+ 112 - HN GLN 116 5.89 +/- 0.69 20.054% * 7.5555% (0.38 0.24 0.02) = 2.108% kept QG2 VAL 108 - HN GLN 116 9.69 +/- 0.32 0.916% * 1.6983% (1.00 0.02 0.02) = 0.022% HB2 LEU 104 - HN GLN 116 14.02 +/- 0.33 0.095% * 1.6390% (0.97 0.02 0.02) = 0.002% Distance limit 4.64 A violated in 0 structures by 0.02 A, kept. Peak 627 (3.45, 8.40, 122.87 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 0.75, residual support = 2.23: HA LYS+ 112 - HN LEU 115 3.39 +/- 0.20 99.952% * 94.6610% (0.90 0.75 2.23) = 99.999% kept HB2 HIS 122 - HN LEU 115 13.46 +/- 0.55 0.028% * 2.8147% (1.00 0.02 0.02) = 0.001% HB THR 46 - HN LEU 115 14.19 +/- 0.39 0.020% * 2.5243% (0.90 0.02 0.02) = 0.001% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 628 (2.34, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.223, support = 5.24, residual support = 101.0: HB2 GLN 116 - HN LEU 115 4.59 +/- 0.15 98.615% * 95.8168% (0.22 5.24 101.00) = 99.985% kept HB2 PRO 58 - HN LEU 115 10.83 +/- 1.41 0.872% * 1.3158% (0.80 0.02 0.02) = 0.012% HB3 PHE 97 - HN LEU 115 12.00 +/- 0.28 0.320% * 0.5605% (0.34 0.02 0.02) = 0.002% HG2 PRO 52 - HN LEU 115 13.45 +/- 0.98 0.179% * 0.7367% (0.45 0.02 0.02) = 0.001% HB2 GLU- 79 - HN LEU 115 22.51 +/- 0.70 0.007% * 0.2535% (0.15 0.02 0.02) = 0.000% HB2 GLU- 100 - HN LEU 115 23.23 +/- 0.70 0.006% * 0.2535% (0.15 0.02 0.02) = 0.000% HG3 GLU- 25 - HN LEU 115 31.03 +/- 0.53 0.001% * 1.0630% (0.65 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 4 structures by 0.49 A, kept. Peak 629 (1.99, 8.40, 122.87 ppm): 11 chemical-shift based assignments, quality = 0.792, support = 7.18, residual support = 214.3: O HB2 LEU 115 - HN LEU 115 2.23 +/- 0.32 83.679% * 63.7702% (0.80 7.38 231.07) = 92.175% kept QB GLU- 114 - HN LEU 115 3.22 +/- 0.36 12.800% * 35.3805% (0.69 4.77 17.03) = 7.823% kept HB2 LYS+ 111 - HN LEU 115 3.86 +/- 0.43 3.510% * 0.0333% (0.15 0.02 0.02) = 0.002% HG3 PRO 58 - HN LEU 115 10.40 +/- 0.95 0.009% * 0.1803% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - HN LEU 115 16.70 +/- 1.67 0.001% * 0.0887% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - HN LEU 115 20.00 +/- 2.05 0.000% * 0.1803% (0.84 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 115 20.74 +/- 0.76 0.000% * 0.1649% (0.76 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 115 16.91 +/- 0.98 0.000% * 0.0427% (0.20 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 115 20.60 +/- 0.72 0.000% * 0.0427% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 115 22.07 +/- 1.06 0.000% * 0.0427% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 115 29.42 +/- 0.48 0.000% * 0.0736% (0.34 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 630 (1.46, 8.40, 122.87 ppm): 10 chemical-shift based assignments, quality = 0.882, support = 7.46, residual support = 231.1: O HB3 LEU 115 - HN LEU 115 3.17 +/- 0.39 53.944% * 56.9458% (0.98 7.45 231.07) = 61.340% kept HG LEU 115 - HN LEU 115 3.45 +/- 0.76 45.805% * 42.2676% (0.73 7.47 231.07) = 38.659% kept QB ALA 120 - HN LEU 115 7.86 +/- 0.34 0.226% * 0.1132% (0.73 0.02 0.02) = 0.001% QG LYS+ 66 - HN LEU 115 13.24 +/- 1.11 0.012% * 0.0585% (0.38 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 115 17.05 +/- 2.56 0.003% * 0.1559% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 115 16.05 +/- 0.58 0.003% * 0.1528% (0.98 0.02 0.02) = 0.000% HB3 LEU 40 - HN LEU 115 17.19 +/- 0.78 0.002% * 0.0759% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 115 18.53 +/- 0.60 0.001% * 0.0883% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 115 16.96 +/- 1.54 0.003% * 0.0347% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 115 21.46 +/- 1.36 0.001% * 0.1071% (0.69 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.02 A, kept. Peak 631 (1.14, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 1.5, residual support = 5.78: QG2 VAL 107 - HN LEU 115 2.52 +/- 0.16 99.481% * 91.8876% (0.53 1.50 5.78) = 99.997% kept HD3 LYS+ 112 - HN LEU 115 6.46 +/- 0.56 0.426% * 0.3593% (0.15 0.02 2.23) = 0.002% HG13 ILE 119 - HN LEU 115 8.42 +/- 0.53 0.079% * 1.6910% (0.73 0.02 2.85) = 0.001% HG2 LYS+ 121 - HN LEU 115 11.82 +/- 0.66 0.010% * 1.7797% (0.76 0.02 0.02) = 0.000% QB ALA 20 - HN LEU 115 17.73 +/- 0.58 0.001% * 2.3235% (1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HN LEU 115 15.23 +/- 0.57 0.002% * 0.3593% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN LEU 115 22.68 +/- 0.66 0.000% * 1.5996% (0.69 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 632 (0.61, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 9.06, residual support = 231.1: QD2 LEU 115 - HN LEU 115 3.83 +/- 0.54 97.843% * 98.8235% (0.65 9.06 231.07) = 99.997% kept QD1 LEU 63 - HN LEU 115 7.69 +/- 0.68 1.886% * 0.1041% (0.31 0.02 0.02) = 0.002% QD1 LEU 104 - HN LEU 115 13.35 +/- 0.37 0.068% * 0.3025% (0.90 0.02 0.02) = 0.000% QG2 ILE 89 - HN LEU 115 11.56 +/- 0.36 0.165% * 0.1150% (0.34 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 115 18.24 +/- 0.64 0.011% * 0.3191% (0.95 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 115 18.88 +/- 0.78 0.009% * 0.2317% (0.69 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 115 16.54 +/- 0.73 0.019% * 0.1041% (0.31 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.01 A, kept. Peak 633 (0.45, 8.40, 122.87 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 7.39, residual support = 231.1: QD1 LEU 115 - HN LEU 115 3.51 +/- 0.63 99.975% * 99.6814% (0.80 7.39 231.07) = 100.000% kept QG1 VAL 75 - HN LEU 115 15.04 +/- 0.44 0.025% * 0.3186% (0.95 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 634 (1.84, 8.62, 122.05 ppm): 14 chemical-shift based assignments, quality = 0.581, support = 6.77, residual support = 138.2: O HB ILE 103 - HN ILE 103 2.11 +/- 0.06 86.158% * 38.5547% (0.53 6.74 138.18) = 80.044% kept HG12 ILE 103 - HN ILE 103 2.94 +/- 0.28 13.761% * 60.1790% (0.80 6.91 138.18) = 19.955% kept HB VAL 41 - HN ILE 103 8.05 +/- 0.96 0.033% * 0.1408% (0.65 0.02 0.02) = 0.000% QB LYS+ 106 - HN ILE 103 7.83 +/- 0.33 0.034% * 0.0431% (0.20 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ILE 103 9.10 +/- 0.17 0.013% * 0.0976% (0.45 0.02 4.34) = 0.000% QB LYS+ 33 - HN ILE 103 15.21 +/- 0.53 0.001% * 0.0742% (0.34 0.02 0.02) = 0.000% HG LEU 123 - HN ILE 103 19.08 +/- 0.65 0.000% * 0.2133% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HN ILE 103 18.50 +/- 0.56 0.000% * 0.0976% (0.45 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 103 21.19 +/- 1.94 0.000% * 0.1232% (0.57 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 103 18.73 +/- 0.58 0.000% * 0.0605% (0.28 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 103 18.85 +/- 0.47 0.000% * 0.0484% (0.22 0.02 0.02) = 0.000% HB3 PRO 52 - HN ILE 103 24.91 +/- 0.43 0.000% * 0.2133% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HN ILE 103 20.50 +/- 0.46 0.000% * 0.0484% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ILE 103 28.03 +/- 0.87 0.000% * 0.1059% (0.49 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 635 (1.15, 8.62, 122.05 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.23, residual support = 138.2: HG13 ILE 103 - HN ILE 103 3.94 +/- 0.12 99.571% * 98.5445% (0.65 6.23 138.18) = 99.999% kept QG2 VAL 107 - HN ILE 103 13.17 +/- 0.25 0.073% * 0.4847% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN ILE 103 13.35 +/- 0.84 0.074% * 0.4720% (0.97 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 103 10.75 +/- 0.64 0.256% * 0.0856% (0.18 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 103 19.29 +/- 0.39 0.007% * 0.3164% (0.65 0.02 0.02) = 0.000% HG13 ILE 119 - HN ILE 103 16.48 +/- 0.58 0.019% * 0.0968% (0.20 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.16 A, kept. Peak 636 (0.98, 8.62, 122.05 ppm): 8 chemical-shift based assignments, quality = 0.854, support = 6.14, residual support = 138.2: QG2 ILE 103 - HN ILE 103 3.52 +/- 0.11 52.553% * 70.5340% (1.00 6.31 138.18) = 73.521% kept QD1 ILE 103 - HN ILE 103 3.57 +/- 0.59 46.787% * 28.5307% (0.45 5.69 138.18) = 26.476% kept QD2 LEU 40 - HN ILE 103 7.37 +/- 0.26 0.614% * 0.2159% (0.97 0.02 0.02) = 0.003% QD1 LEU 67 - HN ILE 103 13.90 +/- 1.41 0.016% * 0.2193% (0.98 0.02 0.02) = 0.000% QD2 LEU 71 - HN ILE 103 13.67 +/- 0.57 0.016% * 0.1267% (0.57 0.02 0.02) = 0.000% HB VAL 75 - HN ILE 103 16.20 +/- 0.47 0.006% * 0.0920% (0.41 0.02 0.02) = 0.000% QG2 ILE 119 - HN ILE 103 15.29 +/- 0.38 0.008% * 0.0622% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ILE 103 21.00 +/- 0.56 0.001% * 0.2193% (0.98 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 637 (1.55, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 7.42, residual support = 217.7: HG LEU 104 - HN LEU 104 2.90 +/- 0.25 99.037% * 97.6145% (0.45 7.42 217.76) = 99.996% kept HG2 LYS+ 106 - HN LEU 104 6.72 +/- 0.41 0.794% * 0.4033% (0.69 0.02 0.02) = 0.003% HB3 LYS+ 121 - HN LEU 104 8.94 +/- 1.03 0.156% * 0.2632% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LEU 104 15.75 +/- 1.20 0.005% * 0.5819% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LEU 104 15.86 +/- 0.26 0.004% * 0.3324% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LEU 104 17.35 +/- 0.83 0.002% * 0.3561% (0.61 0.02 0.02) = 0.000% QG LYS+ 81 - HN LEU 104 19.91 +/- 0.30 0.001% * 0.4487% (0.76 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.01 A, kept. Peak 638 (1.00, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.254, support = 7.19, residual support = 170.5: O HB2 LEU 104 - HN LEU 104 2.38 +/- 0.11 78.089% * 41.4657% (0.22 7.38 217.76) = 73.745% kept QG2 ILE 103 - HN LEU 104 3.06 +/- 0.27 20.150% * 57.1904% (0.34 6.64 37.75) = 26.245% kept QD2 LEU 40 - HN LEU 104 4.53 +/- 0.29 1.739% * 0.2457% (0.49 0.02 0.02) = 0.010% QD1 LEU 67 - HN LEU 104 10.64 +/- 1.74 0.015% * 0.2263% (0.45 0.02 0.02) = 0.000% QD1 ILE 119 - HN LEU 104 11.58 +/- 0.60 0.006% * 0.2457% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 104 15.01 +/- 0.35 0.001% * 0.5003% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 104 18.67 +/- 0.60 0.000% * 0.1259% (0.25 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 639 (0.72, 9.38, 128.74 ppm): 5 chemical-shift based assignments, quality = 0.79, support = 7.65, residual support = 198.5: QD2 LEU 104 - HN LEU 104 2.87 +/- 0.34 84.323% * 64.7757% (0.80 7.91 217.76) = 90.882% kept QD1 LEU 98 - HN LEU 104 4.14 +/- 0.64 15.664% * 34.9834% (0.69 4.98 6.20) = 9.118% kept QD1 ILE 19 - HN LEU 104 16.11 +/- 1.10 0.004% * 0.1322% (0.65 0.02 0.02) = 0.000% QG2 VAL 18 - HN LEU 104 14.52 +/- 0.76 0.007% * 0.0455% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 104 16.74 +/- 0.52 0.003% * 0.0631% (0.31 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 640 (3.00, 7.80, 116.22 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 7.7, residual support = 60.7: HB2 PHE 97 - HN ASP- 105 2.42 +/- 0.15 99.002% * 98.8537% (0.69 7.70 60.73) = 99.999% kept QE LYS+ 106 - HN ASP- 105 6.06 +/- 1.05 0.843% * 0.0932% (0.25 0.02 20.24) = 0.001% QE LYS+ 99 - HN ASP- 105 8.21 +/- 0.64 0.080% * 0.3353% (0.90 0.02 0.02) = 0.000% QE LYS+ 102 - HN ASP- 105 8.65 +/- 0.85 0.069% * 0.1537% (0.41 0.02 0.02) = 0.000% QE LYS+ 38 - HN ASP- 105 16.02 +/- 0.67 0.001% * 0.2419% (0.65 0.02 0.02) = 0.000% HB3 TRP 27 - HN ASP- 105 16.39 +/- 0.48 0.001% * 0.2715% (0.73 0.02 0.02) = 0.000% HB3 PHE 60 - HN ASP- 105 13.29 +/- 0.95 0.005% * 0.0506% (0.14 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 641 (2.37, 7.80, 116.22 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.49, residual support = 60.7: HB3 PHE 97 - HN ASP- 105 2.70 +/- 0.57 99.948% * 98.6878% (0.90 5.49 60.73) = 100.000% kept HB2 GLU- 100 - HN ASP- 105 11.53 +/- 0.85 0.038% * 0.4010% (1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HN ASP- 105 14.52 +/- 0.21 0.008% * 0.3930% (0.98 0.02 0.02) = 0.000% HB2 PRO 58 - HN ASP- 105 18.26 +/- 1.00 0.002% * 0.1798% (0.45 0.02 0.02) = 0.000% QG GLN 32 - HN ASP- 105 17.20 +/- 0.56 0.003% * 0.1115% (0.28 0.02 0.02) = 0.000% QG GLU- 79 - HN ASP- 105 20.64 +/- 0.71 0.001% * 0.2270% (0.57 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.02 A, kept. Peak 642 (2.24, 7.80, 116.22 ppm): 11 chemical-shift based assignments, quality = 0.801, support = 4.65, residual support = 41.2: O HB2 ASP- 105 - HN ASP- 105 3.78 +/- 0.09 99.330% * 97.4364% (0.80 4.65 41.18) = 99.998% kept HG12 ILE 119 - HN ASP- 105 9.66 +/- 0.59 0.397% * 0.3597% (0.69 0.02 0.02) = 0.001% HG2 GLU- 100 - HN ASP- 105 12.41 +/- 0.58 0.084% * 0.2549% (0.49 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ASP- 105 12.21 +/- 0.55 0.091% * 0.1036% (0.20 0.02 0.02) = 0.000% HB3 PHE 72 - HN ASP- 105 13.68 +/- 0.88 0.049% * 0.1456% (0.28 0.02 0.02) = 0.000% QG GLN 90 - HN ASP- 105 15.86 +/- 1.42 0.023% * 0.1786% (0.34 0.02 0.02) = 0.000% HG3 MET 92 - HN ASP- 105 19.28 +/- 1.00 0.006% * 0.5237% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ASP- 105 20.24 +/- 0.55 0.004% * 0.5133% (0.98 0.02 0.02) = 0.000% HB3 ASP- 76 - HN ASP- 105 21.32 +/- 0.43 0.003% * 0.2965% (0.57 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 105 18.12 +/- 2.12 0.010% * 0.0709% (0.14 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 105 21.88 +/- 1.31 0.003% * 0.1166% (0.22 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 643 (1.87, 7.80, 116.22 ppm): 13 chemical-shift based assignments, quality = 0.774, support = 4.54, residual support = 40.2: O HB3 ASP- 105 - HN ASP- 105 2.84 +/- 0.10 94.826% * 43.0459% (0.76 4.54 41.18) = 95.332% kept QB LYS+ 106 - HN ASP- 105 4.92 +/- 0.09 3.624% * 55.0832% (0.98 4.53 20.24) = 4.662% kept HB ILE 103 - HN ASP- 105 5.75 +/- 0.26 1.526% * 0.1706% (0.69 0.02 4.34) = 0.006% HB3 LYS+ 38 - HN ASP- 105 14.49 +/- 0.28 0.006% * 0.1803% (0.73 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 105 15.84 +/- 0.43 0.003% * 0.2154% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN ASP- 105 15.98 +/- 0.54 0.003% * 0.2154% (0.87 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 105 15.39 +/- 0.46 0.004% * 0.1307% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 105 17.41 +/- 2.20 0.003% * 0.1607% (0.65 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 105 18.08 +/- 0.40 0.001% * 0.2293% (0.92 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 105 19.44 +/- 0.35 0.001% * 0.2397% (0.97 0.02 0.02) = 0.000% HB2 MET 92 - HN ASP- 105 18.12 +/- 0.70 0.001% * 0.0932% (0.38 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASP- 105 18.65 +/- 0.61 0.001% * 0.0553% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 105 23.25 +/- 0.92 0.000% * 0.1803% (0.73 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 644 (1.55, 7.80, 116.22 ppm): 7 chemical-shift based assignments, quality = 0.503, support = 5.98, residual support = 34.5: HG LEU 104 - HN ASP- 105 4.49 +/- 0.16 71.665% * 51.6909% (0.45 6.59 38.73) = 77.214% kept HG2 LYS+ 106 - HN ASP- 105 5.44 +/- 0.17 23.179% * 47.1269% (0.69 3.92 20.24) = 22.769% kept HB3 LYS+ 121 - HN ASP- 105 7.30 +/- 0.89 4.990% * 0.1570% (0.45 0.02 0.02) = 0.016% HB3 LYS+ 111 - HN ASP- 105 13.54 +/- 0.29 0.097% * 0.1982% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN ASP- 105 17.04 +/- 1.30 0.026% * 0.3470% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ASP- 105 16.35 +/- 0.83 0.033% * 0.2124% (0.61 0.02 0.02) = 0.000% QG LYS+ 81 - HN ASP- 105 19.71 +/- 0.34 0.010% * 0.2676% (0.76 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.03 A, kept. Peak 645 (1.00, 7.80, 116.22 ppm): 7 chemical-shift based assignments, quality = 0.247, support = 5.76, residual support = 31.7: HB2 LEU 104 - HN ASP- 105 2.55 +/- 0.16 71.836% * 58.1839% (0.22 6.50 38.73) = 79.573% kept QG2 ILE 103 - HN ASP- 105 3.08 +/- 0.29 27.032% * 39.6748% (0.34 2.89 4.34) = 20.418% kept QD2 LEU 40 - HN ASP- 105 5.18 +/- 0.31 1.078% * 0.3915% (0.49 0.02 0.02) = 0.008% QD1 LEU 67 - HN ASP- 105 10.23 +/- 2.03 0.030% * 0.3606% (0.45 0.02 0.02) = 0.000% QD1 ILE 119 - HN ASP- 105 10.01 +/- 0.63 0.022% * 0.3915% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HN ASP- 105 14.59 +/- 0.31 0.002% * 0.7972% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ASP- 105 17.87 +/- 0.58 0.001% * 0.2006% (0.25 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 646 (2.24, 8.97, 118.18 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 3.74, residual support = 20.2: HB2 ASP- 105 - HN LYS+ 106 2.45 +/- 0.10 99.873% * 97.7740% (0.98 3.74 20.24) = 100.000% kept HB2 MET 96 - HN LYS+ 106 8.17 +/- 0.21 0.076% * 0.1647% (0.31 0.02 2.21) = 0.000% HG12 ILE 119 - HN LYS+ 106 9.06 +/- 0.52 0.043% * 0.2194% (0.41 0.02 0.02) = 0.000% HG3 MET 92 - HN LYS+ 106 16.26 +/- 1.37 0.001% * 0.4786% (0.90 0.02 0.02) = 0.000% HG2 GLU- 100 - HN LYS+ 106 16.75 +/- 0.58 0.001% * 0.4078% (0.76 0.02 0.02) = 0.000% QG GLN 90 - HN LYS+ 106 14.24 +/- 2.02 0.005% * 0.0823% (0.15 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LYS+ 106 20.71 +/- 0.43 0.000% * 0.4458% (0.84 0.02 0.02) = 0.000% HB2 GLU- 29 - HN LYS+ 106 22.84 +/- 0.57 0.000% * 0.4273% (0.80 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 647 (1.87, 8.97, 118.18 ppm): 13 chemical-shift based assignments, quality = 0.937, support = 5.07, residual support = 112.3: O QB LYS+ 106 - HN LYS+ 106 3.32 +/- 0.03 68.125% * 63.8259% (0.98 5.40 135.17) = 80.110% kept HB3 ASP- 105 - HN LYS+ 106 3.79 +/- 0.14 31.418% * 34.3587% (0.76 3.73 20.24) = 19.889% kept HB ILE 103 - HN LYS+ 106 7.83 +/- 0.35 0.411% * 0.1655% (0.69 0.02 0.02) = 0.001% HB ILE 56 - HN LYS+ 106 13.41 +/- 0.61 0.016% * 0.2090% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 106 16.00 +/- 0.82 0.006% * 0.2225% (0.92 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 106 15.12 +/- 0.88 0.008% * 0.0904% (0.38 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 106 18.81 +/- 0.44 0.002% * 0.2326% (0.97 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 106 18.96 +/- 0.40 0.002% * 0.2090% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 106 18.80 +/- 0.28 0.002% * 0.1750% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 106 18.03 +/- 0.42 0.003% * 0.1268% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 106 19.91 +/- 2.29 0.002% * 0.1559% (0.65 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 106 20.94 +/- 1.06 0.001% * 0.1750% (0.73 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 106 17.46 +/- 0.72 0.003% * 0.0537% (0.22 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 650 (0.25, 8.97, 118.18 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 2.62, residual support = 2.84: QG2 THR 118 - HN LYS+ 106 4.14 +/- 0.32 100.000% *100.0000% (0.53 2.62 2.84) = 100.000% kept Distance limit 4.47 A violated in 0 structures by 0.01 A, kept. Peak 651 (3.20, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 2.31, residual support = 45.7: HB2 PHE 95 - HN VAL 107 2.38 +/- 0.32 100.000% *100.0000% (1.00 2.31 45.68) = 100.000% kept Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 652 (2.41, 9.57, 125.50 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 3.33, residual support = 55.0: O HB VAL 107 - HN VAL 107 2.31 +/- 0.05 99.974% * 98.4307% (0.99 3.33 55.04) = 100.000% kept HB3 PHE 45 - HN VAL 107 10.28 +/- 0.37 0.014% * 0.4093% (0.69 0.02 0.02) = 0.000% QE LYS+ 112 - HN VAL 107 10.57 +/- 0.51 0.012% * 0.4093% (0.69 0.02 0.02) = 0.000% QG GLU- 79 - HN VAL 107 17.94 +/- 0.74 0.000% * 0.2236% (0.38 0.02 0.02) = 0.000% QG GLN 32 - HN VAL 107 20.05 +/- 0.65 0.000% * 0.4093% (0.69 0.02 0.02) = 0.000% HG2 GLU- 29 - HN VAL 107 22.83 +/- 0.49 0.000% * 0.1179% (0.20 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 653 (1.88, 9.57, 125.50 ppm): 13 chemical-shift based assignments, quality = 0.526, support = 4.87, residual support = 25.3: QB LYS+ 106 - HN VAL 107 3.28 +/- 0.06 96.930% * 95.1008% (0.53 4.87 25.29) = 99.993% kept HB3 ASP- 105 - HN VAL 107 6.00 +/- 0.21 2.687% * 0.1851% (0.25 0.02 0.02) = 0.005% HB ILE 56 - HN VAL 107 9.69 +/- 0.68 0.163% * 0.6851% (0.92 0.02 0.02) = 0.001% HB2 MET 92 - HN VAL 107 11.83 +/- 0.68 0.047% * 0.6656% (0.90 0.02 0.02) = 0.000% HB ILE 103 - HN VAL 107 10.22 +/- 0.44 0.113% * 0.1469% (0.20 0.02 0.02) = 0.000% HB3 PRO 58 - HN VAL 107 14.27 +/- 0.68 0.015% * 0.5389% (0.73 0.02 0.02) = 0.000% HB3 GLN 90 - HN VAL 107 13.82 +/- 0.70 0.019% * 0.3051% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HN VAL 107 16.37 +/- 0.44 0.006% * 0.7274% (0.98 0.02 0.02) = 0.000% QB LYS+ 81 - HN VAL 107 16.69 +/- 0.39 0.006% * 0.3612% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN VAL 107 19.91 +/- 0.29 0.002% * 0.7356% (0.99 0.02 0.02) = 0.000% QB LYS+ 33 - HN VAL 107 18.12 +/- 0.39 0.003% * 0.2531% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 107 17.11 +/- 0.96 0.005% * 0.1652% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 107 19.00 +/- 2.09 0.003% * 0.1300% (0.18 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 654 (1.12, 9.57, 125.50 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.52, residual support = 55.0: QG1 VAL 107 - HN VAL 107 2.95 +/- 0.14 99.754% * 89.8523% (0.20 3.52 55.04) = 99.994% kept HG13 ILE 119 - HN VAL 107 8.68 +/- 0.56 0.175% * 2.5540% (0.99 0.02 0.26) = 0.005% HG2 LYS+ 121 - HN VAL 107 10.99 +/- 0.51 0.040% * 0.6425% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 107 12.79 +/- 0.60 0.016% * 1.5629% (0.61 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 107 16.04 +/- 0.54 0.004% * 2.5711% (1.00 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 107 15.06 +/- 0.42 0.006% * 1.5629% (0.61 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 107 15.85 +/- 1.34 0.005% * 1.2543% (0.49 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 655 (2.05, 9.14, 128.89 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 3.76, residual support = 60.3: O HB VAL 108 - HN VAL 108 2.97 +/- 0.50 99.678% * 96.9662% (0.95 3.76 60.31) = 99.999% kept HB2 PRO 93 - HN VAL 108 9.49 +/- 0.95 0.195% * 0.5156% (0.95 0.02 0.02) = 0.001% HB ILE 119 - HN VAL 108 10.50 +/- 0.27 0.073% * 0.4165% (0.76 0.02 0.02) = 0.000% HG3 PRO 52 - HN VAL 108 12.41 +/- 0.53 0.030% * 0.0954% (0.18 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN VAL 108 16.46 +/- 0.68 0.005% * 0.5342% (0.98 0.02 0.02) = 0.000% HG2 PRO 58 - HN VAL 108 13.62 +/- 0.98 0.015% * 0.0954% (0.18 0.02 0.02) = 0.000% HB2 GLN 30 - HN VAL 108 20.45 +/- 0.53 0.001% * 0.4165% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN VAL 108 21.32 +/- 0.47 0.001% * 0.3744% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HN VAL 108 22.15 +/- 0.44 0.001% * 0.2443% (0.45 0.02 0.02) = 0.000% HB3 PRO 68 - HN VAL 108 23.40 +/- 1.00 0.001% * 0.0841% (0.15 0.02 0.02) = 0.000% HB2 GLU- 14 - HN VAL 108 28.35 +/- 1.20 0.000% * 0.1213% (0.22 0.02 0.02) = 0.000% HG2 MET 11 - HN VAL 108 35.67 +/- 3.18 0.000% * 0.1359% (0.25 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.04 A, kept. Peak 656 (1.13, 9.14, 128.89 ppm): 7 chemical-shift based assignments, quality = 0.278, support = 2.97, residual support = 9.35: QG2 VAL 107 - HN VAL 108 3.18 +/- 0.10 99.897% * 91.5327% (0.28 2.97 9.35) = 99.998% kept HG13 ILE 119 - HN VAL 108 11.65 +/- 0.50 0.044% * 2.1003% (0.95 0.02 0.02) = 0.001% HG2 LYS+ 121 - HN VAL 108 13.21 +/- 0.60 0.021% * 1.0807% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 108 12.56 +/- 0.55 0.028% * 0.7573% (0.34 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 108 17.16 +/- 0.51 0.004% * 1.9259% (0.87 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 108 19.54 +/- 0.55 0.002% * 2.0495% (0.92 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 108 17.41 +/- 1.48 0.004% * 0.5536% (0.25 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 658 (1.07, 9.14, 128.89 ppm): 4 chemical-shift based assignments, quality = 0.247, support = 0.0198, residual support = 9.27: QG1 VAL 107 - HN VAL 108 4.06 +/- 0.07 99.682% * 8.8393% (0.25 0.02 9.35) = 99.070% kept HG3 LYS+ 112 - HN VAL 108 11.43 +/- 0.51 0.207% * 21.5009% (0.61 0.02 0.02) = 0.501% HG LEU 63 - HN VAL 108 13.04 +/- 0.59 0.093% * 34.2108% (0.97 0.02 0.02) = 0.358% QG2 VAL 24 - HN VAL 108 17.18 +/- 0.53 0.018% * 35.4490% (1.00 0.02 0.02) = 0.071% Distance limit 3.35 A violated in 20 structures by 0.71 A, eliminated. Peak unassigned. Peak 659 (3.73, 9.10, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 4.64, residual support = 26.5: O HA VAL 75 - HN ASP- 76 2.24 +/- 0.03 99.998% * 98.7019% (0.69 4.64 26.52) = 100.000% kept HA ALA 61 - HN ASP- 76 14.38 +/- 0.55 0.001% * 0.4253% (0.69 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASP- 76 15.73 +/- 0.45 0.001% * 0.5715% (0.92 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASP- 76 22.35 +/- 1.17 0.000% * 0.3014% (0.49 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 660 (2.90, 9.10, 128.88 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.69, residual support = 36.2: O HB2 ASP- 76 - HN ASP- 76 2.26 +/- 0.19 99.725% * 98.7671% (1.00 3.69 36.16) = 99.999% kept HB2 ASP- 78 - HN ASP- 76 6.17 +/- 0.36 0.273% * 0.3883% (0.73 0.02 4.86) = 0.001% HB2 ASN 28 - HN ASP- 76 14.11 +/- 0.42 0.002% * 0.0825% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 76 17.13 +/- 1.54 0.001% * 0.1190% (0.22 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 76 23.24 +/- 0.40 0.000% * 0.5241% (0.98 0.02 0.02) = 0.000% QE LYS+ 66 - HN ASP- 76 21.45 +/- 0.86 0.000% * 0.1190% (0.22 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 661 (2.25, 9.10, 128.88 ppm): 11 chemical-shift based assignments, quality = 0.278, support = 3.72, residual support = 36.2: O HB3 ASP- 76 - HN ASP- 76 3.22 +/- 0.24 99.251% * 89.6656% (0.28 3.72 36.16) = 99.991% kept QG GLN 90 - HN ASP- 76 9.48 +/- 2.35 0.419% * 1.1221% (0.65 0.02 0.02) = 0.005% HB2 ASP- 44 - HN ASP- 76 9.08 +/- 0.51 0.226% * 0.7777% (0.45 0.02 0.02) = 0.002% HG3 MET 92 - HN ASP- 76 13.30 +/- 1.86 0.040% * 1.5046% (0.87 0.02 0.02) = 0.001% HB2 GLU- 29 - HN ASP- 76 13.81 +/- 0.66 0.018% * 1.6408% (0.95 0.02 0.02) = 0.000% HB3 PHE 72 - HN ASP- 76 12.99 +/- 0.61 0.026% * 0.9820% (0.57 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 76 16.30 +/- 1.37 0.007% * 0.8443% (0.49 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 76 17.93 +/- 0.50 0.003% * 1.6408% (0.95 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 76 16.64 +/- 1.38 0.006% * 0.5917% (0.34 0.02 0.02) = 0.000% HB2 ASP- 105 - HN ASP- 76 19.59 +/- 0.35 0.002% * 0.8443% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HN ASP- 76 24.00 +/- 0.46 0.001% * 0.3862% (0.22 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.01 A, kept. Peak 662 (0.45, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 4.97, residual support = 26.5: QG1 VAL 75 - HN ASP- 76 2.56 +/- 0.24 99.996% * 99.7156% (0.69 4.97 26.52) = 100.000% kept QD1 LEU 115 - HN ASP- 76 14.84 +/- 1.41 0.004% * 0.2844% (0.49 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 663 (0.13, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.64, residual support = 26.5: QG2 VAL 75 - HN ASP- 76 3.81 +/- 0.23 99.925% * 99.6073% (0.98 4.64 26.52) = 100.000% kept QG2 VAL 42 - HN ASP- 76 12.85 +/- 0.88 0.075% * 0.3927% (0.90 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 664 (3.69, 8.60, 114.88 ppm): 6 chemical-shift based assignments, quality = 0.427, support = 2.2, residual support = 8.92: O HA2 GLY 109 - HN GLY 109 2.39 +/- 0.04 99.979% * 94.2639% (0.43 2.20 8.92) = 100.000% kept HA ALA 84 - HN GLY 109 11.42 +/- 0.71 0.009% * 1.1542% (0.58 0.02 0.02) = 0.000% HA THR 118 - HN GLY 109 12.59 +/- 0.22 0.005% * 1.3101% (0.65 0.02 0.02) = 0.000% HA ILE 119 - HN GLY 109 13.35 +/- 0.26 0.003% * 1.4576% (0.73 0.02 0.02) = 0.000% HB2 TRP 49 - HN GLY 109 15.01 +/- 0.74 0.002% * 1.3942% (0.70 0.02 0.02) = 0.000% HA VAL 75 - HN GLY 109 14.53 +/- 0.54 0.002% * 0.4199% (0.21 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 666 (1.22, 8.60, 114.88 ppm): 8 chemical-shift based assignments, quality = 0.693, support = 0.0198, residual support = 0.0198: HG3 LYS+ 111 - HN GLY 109 5.99 +/- 0.51 87.356% * 20.3763% (0.70 0.02 0.02) = 88.289% kept HG12 ILE 89 - HN GLY 109 8.85 +/- 0.66 10.148% * 21.3024% (0.73 0.02 0.02) = 10.722% kept HG2 LYS+ 74 - HN GLY 109 13.28 +/- 0.86 0.873% * 13.3882% (0.46 0.02 0.02) = 0.580% HD2 LYS+ 112 - HN GLY 109 12.13 +/- 0.78 1.424% * 4.3683% (0.15 0.02 0.02) = 0.308% HG LEU 71 - HN GLY 109 20.35 +/- 0.52 0.060% * 14.2794% (0.49 0.02 0.02) = 0.042% HG3 LYS+ 99 - HN GLY 109 21.61 +/- 0.44 0.041% * 12.4970% (0.43 0.02 0.02) = 0.026% HG13 ILE 19 - HN GLY 109 21.90 +/- 0.64 0.040% * 8.2844% (0.28 0.02 0.02) = 0.016% HB3 LEU 71 - HN GLY 109 20.40 +/- 0.43 0.059% * 5.5041% (0.19 0.02 0.02) = 0.016% Distance limit 4.41 A violated in 20 structures by 1.45 A, eliminated. Peak unassigned. Peak 667 (0.90, 8.60, 114.88 ppm): 4 chemical-shift based assignments, quality = 0.655, support = 3.09, residual support = 8.22: QG1 VAL 108 - HN GLY 109 2.49 +/- 0.20 99.994% * 98.9381% (0.65 3.09 8.22) = 100.000% kept QD1 LEU 40 - HN GLY 109 14.23 +/- 0.36 0.003% * 0.5069% (0.52 0.02 0.02) = 0.000% HB3 LEU 63 - HN GLY 109 15.34 +/- 0.83 0.002% * 0.2517% (0.26 0.02 0.02) = 0.000% QD2 LEU 67 - HN GLY 109 17.45 +/- 1.16 0.001% * 0.3034% (0.31 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 668 (3.69, 8.75, 122.21 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 2.37, residual support = 6.18: O HA2 GLY 109 - HN ALA 110 3.04 +/- 0.10 99.920% * 94.6475% (0.57 2.37 6.18) = 99.999% kept HA THR 118 - HN ALA 110 12.43 +/- 0.33 0.023% * 1.2225% (0.87 0.02 0.02) = 0.000% HA ILE 119 - HN ALA 110 12.72 +/- 0.34 0.019% * 1.3601% (0.97 0.02 0.02) = 0.000% HA ALA 84 - HN ALA 110 12.67 +/- 0.68 0.020% * 1.0771% (0.76 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 110 14.25 +/- 0.74 0.010% * 1.3010% (0.92 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 110 14.65 +/- 0.51 0.008% * 0.3918% (0.28 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 669 (1.84, 8.75, 122.21 ppm): 14 chemical-shift based assignments, quality = 0.222, support = 0.748, residual support = 5.37: HG2 PRO 93 - HN ALA 110 3.42 +/- 0.60 97.101% * 54.6666% (0.22 0.75 5.39) = 99.732% kept HB3 PRO 52 - HN ALA 110 7.02 +/- 0.51 1.963% * 6.4182% (0.98 0.02 0.02) = 0.237% QB LYS+ 106 - HN ALA 110 8.48 +/- 0.18 0.640% * 1.2958% (0.20 0.02 0.02) = 0.016% HG2 ARG+ 54 - HN ALA 110 11.71 +/- 1.19 0.088% * 3.1872% (0.49 0.02 0.02) = 0.005% HB3 GLN 90 - HN ALA 110 11.74 +/- 1.52 0.100% * 1.8205% (0.28 0.02 0.02) = 0.003% HB3 ASP- 105 - HN ALA 110 13.12 +/- 0.30 0.045% * 2.9356% (0.45 0.02 0.02) = 0.002% HG12 ILE 103 - HN ALA 110 16.37 +/- 0.56 0.012% * 5.2431% (0.80 0.02 0.02) = 0.001% HG LEU 123 - HN ALA 110 17.59 +/- 0.98 0.008% * 6.4182% (0.98 0.02 0.02) = 0.001% HB ILE 103 - HN ALA 110 16.83 +/- 0.48 0.010% * 3.4450% (0.53 0.02 0.02) = 0.001% HB VAL 41 - HN ALA 110 18.11 +/- 0.67 0.007% * 4.2358% (0.65 0.02 0.02) = 0.001% QB LYS+ 66 - HN ALA 110 16.74 +/- 0.94 0.010% * 2.9356% (0.45 0.02 0.02) = 0.001% QB LYS+ 81 - HN ALA 110 15.94 +/- 0.65 0.014% * 1.4578% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 110 23.76 +/- 1.83 0.001% * 3.7071% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 110 22.91 +/- 0.44 0.002% * 2.2335% (0.34 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 670 (1.44, 8.75, 122.21 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 2.12, residual support = 9.58: O QB ALA 110 - HN ALA 110 2.57 +/- 0.08 99.551% * 90.9429% (0.69 2.12 9.58) = 99.997% kept HB3 LEU 115 - HN ALA 110 6.56 +/- 0.54 0.432% * 0.5134% (0.41 0.02 0.02) = 0.002% QB ALA 61 - HN ALA 110 12.00 +/- 0.42 0.010% * 1.1201% (0.90 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 110 16.78 +/- 1.15 0.001% * 1.2379% (0.99 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 110 17.49 +/- 0.58 0.001% * 1.1201% (0.90 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 110 17.81 +/- 1.11 0.001% * 0.9069% (0.73 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 110 19.74 +/- 1.25 0.001% * 1.2242% (0.98 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 110 18.40 +/- 0.65 0.001% * 0.5134% (0.41 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 110 17.19 +/- 1.02 0.001% * 0.2781% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 110 22.58 +/- 1.07 0.000% * 1.0001% (0.80 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 110 21.74 +/- 0.78 0.000% * 0.7575% (0.61 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 110 20.21 +/- 2.02 0.001% * 0.3855% (0.31 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 671 (2.02, 7.58, 125.75 ppm): 12 chemical-shift based assignments, quality = 0.997, support = 7.06, residual support = 315.0: O HB2 LYS+ 111 - HN LYS+ 111 3.50 +/- 0.16 72.163% * 98.2131% (1.00 7.06 315.20) = 99.943% kept QB GLU- 114 - HN LYS+ 111 4.25 +/- 0.66 27.628% * 0.1467% (0.53 0.02 5.29) = 0.057% HB ILE 119 - HN LYS+ 111 9.47 +/- 0.45 0.201% * 0.0695% (0.25 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 111 21.21 +/- 0.79 0.002% * 0.2733% (0.98 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 111 23.20 +/- 0.84 0.001% * 0.2733% (0.98 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 111 23.35 +/- 0.98 0.001% * 0.2501% (0.90 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 111 20.82 +/- 0.65 0.002% * 0.1250% (0.45 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 111 22.51 +/- 1.73 0.001% * 0.1047% (0.38 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 111 23.96 +/- 0.56 0.001% * 0.1467% (0.53 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 111 22.51 +/- 0.58 0.001% * 0.0695% (0.25 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 111 28.31 +/- 0.46 0.000% * 0.2419% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 111 24.96 +/- 0.61 0.001% * 0.0861% (0.31 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.07 A, kept. Peak 672 (1.52, 7.58, 125.75 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 5.41, residual support = 315.2: O HB3 LYS+ 111 - HN LYS+ 111 2.31 +/- 0.12 99.988% * 98.0495% (0.92 5.41 315.20) = 100.000% kept HD3 LYS+ 74 - HN LYS+ 111 13.25 +/- 0.66 0.003% * 0.3522% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN LYS+ 111 13.68 +/- 0.42 0.002% * 0.3850% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 111 12.64 +/- 1.00 0.004% * 0.1615% (0.41 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 111 16.90 +/- 1.07 0.001% * 0.3145% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 111 17.79 +/- 0.24 0.001% * 0.3850% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 111 18.27 +/- 0.50 0.000% * 0.1340% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 111 20.27 +/- 0.57 0.000% * 0.1092% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 111 25.65 +/- 1.17 0.000% * 0.1092% (0.28 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 673 (1.22, 7.58, 125.75 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 6.56, residual support = 315.2: HG3 LYS+ 111 - HN LYS+ 111 3.41 +/- 0.22 99.282% * 98.8218% (0.92 6.56 315.20) = 99.999% kept HD2 LYS+ 112 - HN LYS+ 111 8.14 +/- 0.71 0.647% * 0.0646% (0.20 0.02 26.48) = 0.000% HG12 ILE 89 - HN LYS+ 111 12.61 +/- 0.59 0.045% * 0.3152% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN LYS+ 111 14.77 +/- 0.83 0.018% * 0.1981% (0.61 0.02 0.02) = 0.000% HG LEU 71 - HN LYS+ 111 21.19 +/- 0.68 0.002% * 0.2113% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN LYS+ 111 21.62 +/- 0.57 0.002% * 0.1849% (0.57 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 111 20.86 +/- 0.40 0.002% * 0.0814% (0.25 0.02 0.02) = 0.000% HG13 ILE 19 - HN LYS+ 111 22.54 +/- 0.64 0.001% * 0.1226% (0.38 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 1 structures by 0.16 A, kept. Peak 674 (0.80, 7.58, 125.75 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 2.28, residual support = 2.28: QD1 ILE 56 - HN LYS+ 111 3.55 +/- 0.45 99.911% * 97.6132% (0.76 2.28 2.28) = 99.999% kept HG3 LYS+ 121 - HN LYS+ 111 14.17 +/- 0.69 0.033% * 1.0794% (0.97 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 111 14.95 +/- 1.24 0.025% * 0.5444% (0.49 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 111 14.25 +/- 0.69 0.029% * 0.3815% (0.34 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 111 21.77 +/- 0.63 0.002% * 0.3815% (0.34 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.12 A, kept. Peak 675 (3.46, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.76, residual support = 236.3: O HA LYS+ 112 - HN LYS+ 112 2.76 +/- 0.03 99.993% * 99.5233% (0.87 5.76 236.25) = 100.000% kept HB THR 46 - HN LYS+ 112 14.45 +/- 0.67 0.005% * 0.1358% (0.34 0.02 0.02) = 0.000% HB2 HIS 122 - HN LYS+ 112 17.41 +/- 0.48 0.002% * 0.2415% (0.61 0.02 0.02) = 0.000% HB2 HIS 22 - HN LYS+ 112 26.27 +/- 1.04 0.000% * 0.0993% (0.25 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 676 (2.02, 8.49, 124.18 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 7.08, residual support = 26.5: HB2 LYS+ 111 - HN LYS+ 112 3.88 +/- 0.15 88.869% * 97.8562% (0.87 7.08 26.48) = 99.988% kept QB GLU- 114 - HN LYS+ 112 5.77 +/- 0.58 10.358% * 0.0886% (0.28 0.02 0.56) = 0.011% HB ILE 119 - HN LYS+ 112 9.52 +/- 0.36 0.426% * 0.1552% (0.49 0.02 0.02) = 0.001% HB VAL 108 - HN LYS+ 112 11.22 +/- 0.27 0.157% * 0.0886% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LYS+ 112 11.27 +/- 0.98 0.176% * 0.0710% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 112 22.02 +/- 0.84 0.003% * 0.2553% (0.80 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 112 23.77 +/- 1.21 0.002% * 0.3188% (1.00 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 112 24.32 +/- 0.80 0.002% * 0.2553% (0.80 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 112 26.67 +/- 0.64 0.001% * 0.2553% (0.80 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 112 25.27 +/- 0.61 0.001% * 0.1552% (0.49 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 112 22.91 +/- 0.71 0.002% * 0.0710% (0.22 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 112 22.73 +/- 1.87 0.003% * 0.0558% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 112 27.76 +/- 0.75 0.001% * 0.1805% (0.57 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 112 31.69 +/- 0.47 0.000% * 0.1934% (0.61 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.01 A, kept. Peak 677 (1.39, 8.49, 124.18 ppm): 13 chemical-shift based assignments, quality = 0.764, support = 5.71, residual support = 236.3: O HB2 LYS+ 112 - HN LYS+ 112 2.07 +/- 0.07 99.981% * 96.4800% (0.76 5.71 236.25) = 100.000% kept HB3 PRO 93 - HN LYS+ 112 9.06 +/- 0.61 0.017% * 0.0682% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 112 15.29 +/- 0.24 0.001% * 0.2860% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 112 14.67 +/- 1.50 0.001% * 0.1659% (0.38 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 112 17.78 +/- 0.35 0.000% * 0.4082% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 112 18.94 +/- 1.20 0.000% * 0.4082% (0.92 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 112 19.02 +/- 0.32 0.000% * 0.3037% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 112 19.02 +/- 0.64 0.000% * 0.1818% (0.41 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 112 21.53 +/- 0.51 0.000% * 0.3835% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 112 25.57 +/- 1.39 0.000% * 0.3693% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 112 28.89 +/- 0.77 0.000% * 0.4267% (0.97 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 112 28.90 +/- 1.53 0.000% * 0.4082% (0.92 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 112 23.41 +/- 1.08 0.000% * 0.1103% (0.25 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 678 (1.18, 8.49, 124.18 ppm): 6 chemical-shift based assignments, quality = 0.872, support = 5.94, residual support = 236.2: O HB3 LYS+ 112 - HN LYS+ 112 3.33 +/- 0.11 86.412% * 61.6435% (0.90 5.89 236.25) = 93.938% kept HD2 LYS+ 112 - HN LYS+ 112 4.95 +/- 0.41 9.070% * 37.8707% (0.49 6.67 236.25) = 6.058% kept QG2 VAL 107 - HN LYS+ 112 5.50 +/- 0.18 4.423% * 0.0462% (0.20 0.02 0.02) = 0.004% QG2 THR 94 - HN LYS+ 112 10.52 +/- 0.45 0.091% * 0.2023% (0.87 0.02 0.02) = 0.000% HG13 ILE 103 - HN LYS+ 112 19.10 +/- 0.49 0.003% * 0.1415% (0.61 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 112 23.17 +/- 0.43 0.001% * 0.0959% (0.41 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 680 (0.38, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 6.23, residual support = 236.2: HG2 LYS+ 112 - HN LYS+ 112 3.62 +/- 0.48 99.850% * 98.1743% (0.34 6.23 236.25) = 99.999% kept QB ALA 47 - HN LYS+ 112 12.83 +/- 0.64 0.060% * 0.7404% (0.80 0.02 0.02) = 0.000% QG1 VAL 42 - HN LYS+ 112 12.91 +/- 0.30 0.063% * 0.6352% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN LYS+ 112 15.05 +/- 0.58 0.026% * 0.4501% (0.49 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.04 A, kept. Peak 681 (0.80, 8.49, 124.18 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 1.74, residual support = 7.37: QD1 ILE 56 - HN LYS+ 112 3.92 +/- 0.26 99.891% * 96.8850% (0.76 1.74 7.37) = 99.999% kept HG3 LYS+ 121 - HN LYS+ 112 15.53 +/- 0.69 0.028% * 1.4087% (0.97 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 112 13.61 +/- 0.68 0.064% * 0.4979% (0.34 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 112 17.06 +/- 1.10 0.016% * 0.7105% (0.49 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 112 25.12 +/- 0.71 0.002% * 0.4979% (0.34 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 1 structures by 0.16 A, kept. Peak 682 (1.06, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.93, residual support = 236.3: HG3 LYS+ 112 - HN LYS+ 112 3.40 +/- 0.25 99.751% * 99.2166% (0.87 5.93 236.25) = 100.000% kept HG LEU 63 - HN LYS+ 112 12.99 +/- 0.91 0.037% * 0.3780% (0.98 0.02 0.02) = 0.000% QG2 VAL 108 - HN LYS+ 112 9.67 +/- 0.31 0.211% * 0.0595% (0.15 0.02 0.02) = 0.000% QG2 VAL 24 - HN LYS+ 112 22.82 +/- 0.51 0.001% * 0.3459% (0.90 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.18 A, kept. Peak 683 (3.46, 8.43, 117.70 ppm): 4 chemical-shift based assignments, quality = 0.739, support = 5.1, residual support = 15.2: O HA LYS+ 112 - HN ASP- 113 3.56 +/- 0.05 99.980% * 99.4614% (0.74 5.10 15.18) = 100.000% kept HB2 HIS 122 - HN ASP- 113 16.66 +/- 0.43 0.010% * 0.2729% (0.52 0.02 0.02) = 0.000% HB THR 46 - HN ASP- 113 16.57 +/- 0.58 0.010% * 0.1535% (0.29 0.02 0.02) = 0.000% HB2 HIS 22 - HN ASP- 113 28.18 +/- 1.05 0.000% * 0.1122% (0.21 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 684 (2.69, 8.43, 117.70 ppm): 1 chemical-shift based assignment, quality = 0.823, support = 3.2, residual support = 13.6: O QB ASP- 113 - HN ASP- 113 2.09 +/- 0.06 100.000% *100.0000% (0.82 3.20 13.59) = 100.000% kept Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 685 (2.33, 8.43, 117.70 ppm): 7 chemical-shift based assignments, quality = 0.263, support = 2.55, residual support = 21.3: QG GLU- 114 - HN ASP- 113 4.35 +/- 0.46 99.404% * 92.8137% (0.26 2.55 21.31) = 99.992% kept HB2 PRO 58 - HN ASP- 113 11.93 +/- 1.34 0.353% * 1.1476% (0.41 0.02 0.02) = 0.004% HG2 PRO 52 - HN ASP- 113 14.03 +/- 0.91 0.122% * 1.8018% (0.65 0.02 0.02) = 0.002% HG2 MET 92 - HN ASP- 113 14.58 +/- 1.74 0.117% * 0.5879% (0.21 0.02 0.02) = 0.001% HB2 GLU- 79 - HN ASP- 113 25.21 +/- 0.73 0.003% * 0.8848% (0.32 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ASP- 113 34.60 +/- 0.50 0.000% * 2.1764% (0.79 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 113 34.38 +/- 0.78 0.000% * 0.5879% (0.21 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.13 A, kept. Peak 686 (2.02, 8.43, 117.70 ppm): 12 chemical-shift based assignments, quality = 0.827, support = 3.58, residual support = 6.43: HB2 LYS+ 111 - HN ASP- 113 3.19 +/- 0.49 87.900% * 66.6331% (0.85 3.61 5.49) = 94.054% kept QB GLU- 114 - HN ASP- 113 4.68 +/- 0.38 11.872% * 31.1901% (0.45 3.20 21.31) = 5.946% kept HB ILE 119 - HN ASP- 113 8.92 +/- 0.38 0.224% * 0.0923% (0.21 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 113 23.33 +/- 0.80 0.001% * 0.3628% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 113 23.88 +/- 1.49 0.001% * 0.3319% (0.76 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 113 24.95 +/- 0.83 0.001% * 0.3628% (0.84 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 113 22.71 +/- 2.07 0.001% * 0.1389% (0.32 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 113 24.13 +/- 0.64 0.001% * 0.1659% (0.38 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 113 27.66 +/- 0.60 0.000% * 0.1947% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 113 26.09 +/- 0.63 0.000% * 0.0923% (0.21 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 113 27.28 +/- 0.65 0.000% * 0.1142% (0.26 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 113 32.96 +/- 0.42 0.000% * 0.3210% (0.74 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 687 (1.39, 8.43, 117.70 ppm): 13 chemical-shift based assignments, quality = 0.651, support = 5.51, residual support = 15.2: HB2 LYS+ 112 - HN ASP- 113 3.28 +/- 0.22 99.861% * 96.3537% (0.65 5.51 15.18) = 100.000% kept HD3 LYS+ 121 - HN ASP- 113 13.19 +/- 1.81 0.035% * 0.1719% (0.32 0.02 0.02) = 0.000% HB3 PRO 93 - HN ASP- 113 11.10 +/- 0.59 0.077% * 0.0707% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ASP- 113 14.78 +/- 0.39 0.013% * 0.2963% (0.55 0.02 0.02) = 0.000% HB VAL 42 - HN ASP- 113 18.16 +/- 0.38 0.004% * 0.4228% (0.79 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ASP- 113 19.88 +/- 1.14 0.002% * 0.4228% (0.79 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 113 18.90 +/- 0.36 0.003% * 0.3146% (0.59 0.02 0.02) = 0.000% HB3 LEU 73 - HN ASP- 113 22.75 +/- 0.40 0.001% * 0.3973% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 113 20.79 +/- 0.55 0.002% * 0.1883% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 113 24.83 +/- 1.57 0.001% * 0.3826% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ASP- 113 29.32 +/- 0.78 0.000% * 0.4420% (0.82 0.02 0.02) = 0.000% QB ALA 12 - HN ASP- 113 29.71 +/- 1.53 0.000% * 0.4228% (0.79 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 113 24.87 +/- 0.99 0.001% * 0.1142% (0.21 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.06 A, kept. Peak 688 (1.18, 8.43, 117.70 ppm): 6 chemical-shift based assignments, quality = 0.751, support = 4.58, residual support = 15.2: HB3 LYS+ 112 - HN ASP- 113 3.41 +/- 0.28 89.918% * 58.6546% (0.76 4.53 15.18) = 96.187% kept HD2 LYS+ 112 - HN ASP- 113 5.71 +/- 0.70 5.124% * 40.7443% (0.41 5.80 15.18) = 3.808% kept QG2 VAL 107 - HN ASP- 113 5.70 +/- 0.20 4.872% * 0.0571% (0.17 0.02 0.02) = 0.005% QG2 THR 94 - HN ASP- 113 11.20 +/- 0.49 0.081% * 0.2503% (0.74 0.02 0.02) = 0.000% HG13 ILE 103 - HN ASP- 113 18.90 +/- 0.56 0.004% * 0.1750% (0.52 0.02 0.02) = 0.000% HB3 LEU 71 - HN ASP- 113 23.51 +/- 0.42 0.001% * 0.1186% (0.35 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 689 (4.37, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 3.39, residual support = 21.3: O HA ASP- 113 - HN GLU- 114 3.62 +/- 0.04 99.367% * 98.0840% (1.00 3.39 21.31) = 99.998% kept HA ILE 56 - HN GLU- 114 9.16 +/- 0.63 0.410% * 0.3520% (0.61 0.02 0.02) = 0.001% HA PHE 59 - HN GLU- 114 10.36 +/- 0.73 0.199% * 0.3520% (0.61 0.02 0.02) = 0.001% HA LEU 123 - HN GLU- 114 15.90 +/- 0.30 0.014% * 0.2825% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 114 20.29 +/- 0.40 0.003% * 0.4647% (0.80 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 114 18.07 +/- 0.68 0.007% * 0.0895% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN GLU- 114 27.07 +/- 0.57 0.001% * 0.3754% (0.65 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 690 (2.68, 8.16, 121.97 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 3.39, residual support = 21.3: QB ASP- 113 - HN GLU- 114 2.48 +/- 0.22 99.995% * 99.8640% (0.97 3.39 21.31) = 100.000% kept HB2 ASP- 62 - HN GLU- 114 13.34 +/- 0.86 0.005% * 0.1360% (0.22 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 691 (2.32, 8.16, 121.97 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.51, residual support = 37.8: QG GLU- 114 - HN GLU- 114 2.44 +/- 0.48 99.989% * 97.7812% (0.84 4.51 37.83) = 100.000% kept HG2 PRO 52 - HN GLU- 114 14.27 +/- 0.98 0.005% * 0.5090% (0.98 0.02 0.02) = 0.000% HG2 MET 92 - HN GLU- 114 14.23 +/- 1.74 0.006% * 0.3968% (0.76 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 114 24.32 +/- 0.71 0.000% * 0.4657% (0.90 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 114 33.00 +/- 0.51 0.000% * 0.4504% (0.87 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 114 32.59 +/- 0.81 0.000% * 0.3968% (0.76 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 692 (2.01, 8.16, 121.97 ppm): 9 chemical-shift based assignments, quality = 0.872, support = 3.68, residual support = 18.2: HB2 LYS+ 111 - HN GLU- 114 2.28 +/- 0.48 58.459% * 51.1989% (0.90 3.70 5.29) = 60.422% kept O QB GLU- 114 - HN GLU- 114 2.36 +/- 0.25 41.541% * 47.1948% (0.84 3.66 37.83) = 39.578% kept HG2 PRO 68 - HN GLU- 114 22.11 +/- 2.19 0.000% * 0.2122% (0.69 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLU- 114 23.05 +/- 0.70 0.000% * 0.2923% (0.95 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 114 23.17 +/- 0.70 0.000% * 0.2361% (0.76 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 114 24.23 +/- 1.04 0.000% * 0.2923% (0.95 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 114 23.22 +/- 1.59 0.000% * 0.1874% (0.61 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 114 31.45 +/- 0.44 0.000% * 0.3090% (1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HN GLU- 114 26.29 +/- 0.60 0.000% * 0.0770% (0.25 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 693 (1.52, 8.16, 121.97 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 1.45, residual support = 5.29: HB3 LYS+ 111 - HN GLU- 114 3.17 +/- 0.22 99.789% * 93.1122% (0.92 1.45 5.29) = 99.998% kept HD2 LYS+ 121 - HN GLU- 114 10.53 +/- 1.68 0.137% * 0.5702% (0.41 0.02 0.02) = 0.001% HB3 LYS+ 121 - HN GLU- 114 11.43 +/- 0.62 0.054% * 1.3595% (0.98 0.02 0.02) = 0.001% QD LYS+ 66 - HN GLU- 114 16.20 +/- 1.16 0.007% * 1.1106% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN GLU- 114 16.62 +/- 0.68 0.005% * 1.2438% (0.90 0.02 0.02) = 0.000% HG LEU 104 - HN GLU- 114 17.45 +/- 0.49 0.004% * 1.3595% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLU- 114 19.17 +/- 0.77 0.002% * 0.4731% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN GLU- 114 22.75 +/- 0.62 0.001% * 0.3856% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN GLU- 114 27.13 +/- 1.39 0.000% * 0.3856% (0.28 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 694 (1.10, 8.16, 121.97 ppm): 5 chemical-shift based assignments, quality = 0.855, support = 1.2, residual support = 3.91: QG1 VAL 107 - HN GLU- 114 4.61 +/- 0.39 91.847% * 33.7513% (0.84 1.11 4.43) = 86.431% kept HD3 LYS+ 112 - HN GLU- 114 7.15 +/- 0.48 7.497% * 64.8922% (0.98 1.81 0.56) = 13.564% kept HG13 ILE 119 - HN GLU- 114 10.60 +/- 0.53 0.644% * 0.2999% (0.41 0.02 0.02) = 0.005% QG1 VAL 24 - HN GLU- 114 22.46 +/- 1.35 0.008% * 0.7295% (1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HN GLU- 114 24.61 +/- 0.69 0.004% * 0.3271% (0.45 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 1 structures by 0.15 A, kept. Peak 695 (3.82, 8.85, 104.25 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 3.85, residual support = 14.9: O HA GLU- 100 - HN GLY 101 2.89 +/- 0.34 99.967% * 96.9825% (0.57 3.85 14.93) = 100.000% kept HA GLN 30 - HN GLY 101 12.41 +/- 0.96 0.026% * 0.5397% (0.61 0.02 0.02) = 0.000% HA VAL 83 - HN GLY 101 15.09 +/- 0.49 0.006% * 0.5397% (0.61 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLY 101 25.12 +/- 1.26 0.000% * 0.8587% (0.97 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLY 101 24.45 +/- 0.96 0.000% * 0.6112% (0.69 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 101 28.64 +/- 0.80 0.000% * 0.4681% (0.53 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 696 (3.54, 8.85, 104.25 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 2.86, residual support = 15.4: O HA2 GLY 101 - HN GLY 101 2.92 +/- 0.04 99.993% * 99.4114% (0.53 2.86 15.44) = 100.000% kept HB2 TRP 27 - HN GLY 101 14.69 +/- 0.83 0.007% * 0.2943% (0.22 0.02 0.02) = 0.000% HD2 PRO 93 - HN GLY 101 23.43 +/- 0.57 0.000% * 0.2943% (0.22 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 697 (3.82, 10.11, 128.03 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 6.39, residual support = 75.1: O HA GLU- 100 - HN GLU- 100 2.26 +/- 0.12 99.994% * 98.1591% (0.57 6.39 75.12) = 100.000% kept HA GLN 30 - HN GLU- 100 11.75 +/- 0.57 0.005% * 0.3293% (0.61 0.02 0.02) = 0.000% HA VAL 83 - HN GLU- 100 16.86 +/- 0.46 0.001% * 0.3293% (0.61 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLU- 100 24.98 +/- 0.66 0.000% * 0.5239% (0.97 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLU- 100 23.69 +/- 0.45 0.000% * 0.3729% (0.69 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 100 28.96 +/- 0.34 0.000% * 0.2856% (0.53 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 698 (2.10, 10.11, 128.03 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 4.32, residual support = 75.1: HG3 GLU- 100 - HN GLU- 100 2.72 +/- 0.33 99.952% * 97.4493% (0.69 4.32 75.12) = 100.000% kept QB GLN 32 - HN GLU- 100 10.38 +/- 0.46 0.040% * 0.6439% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLU- 100 15.36 +/- 1.18 0.005% * 0.6439% (0.98 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 100 19.05 +/- 0.74 0.001% * 0.6214% (0.95 0.02 0.02) = 0.000% HB2 GLU- 14 - HN GLU- 100 20.20 +/- 2.14 0.001% * 0.1462% (0.22 0.02 0.02) = 0.000% HG2 MET 11 - HN GLU- 100 25.04 +/- 4.18 0.000% * 0.1300% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 100 23.34 +/- 0.52 0.000% * 0.1826% (0.28 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 100 26.82 +/- 0.66 0.000% * 0.1826% (0.28 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 699 (1.76, 10.11, 128.03 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 5.6, residual support = 39.3: HB2 LYS+ 99 - HN GLU- 100 4.40 +/- 0.07 99.733% * 99.1245% (0.73 5.60 39.29) = 99.999% kept HB VAL 43 - HN GLU- 100 12.04 +/- 0.38 0.246% * 0.4069% (0.84 0.02 0.02) = 0.001% QD LYS+ 81 - HN GLU- 100 23.55 +/- 0.48 0.004% * 0.3723% (0.76 0.02 0.02) = 0.000% HB ILE 89 - HN GLU- 100 18.91 +/- 0.30 0.016% * 0.0964% (0.20 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.12 A, kept. Peak 700 (1.32, 10.11, 128.03 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 6.31, residual support = 39.3: HG2 LYS+ 99 - HN GLU- 100 3.13 +/- 0.24 98.661% * 98.3757% (0.90 6.31 39.29) = 99.996% kept HG2 LYS+ 38 - HN GLU- 100 6.86 +/- 0.50 1.112% * 0.3355% (0.97 0.02 0.02) = 0.004% HB2 LEU 31 - HN GLU- 100 9.18 +/- 0.66 0.202% * 0.1968% (0.57 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 100 16.67 +/- 0.35 0.005% * 0.3288% (0.95 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLU- 100 14.95 +/- 0.48 0.009% * 0.1073% (0.31 0.02 0.02) = 0.000% QG2 THR 77 - HN GLU- 100 18.52 +/- 0.28 0.002% * 0.2108% (0.61 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLU- 100 16.20 +/- 0.45 0.006% * 0.0774% (0.22 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLU- 100 19.23 +/- 0.39 0.002% * 0.1429% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLU- 100 24.24 +/- 0.37 0.001% * 0.2249% (0.65 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 702 (1.77, 8.33, 118.17 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 4.76, residual support = 176.6: O HB2 LYS+ 99 - HN LYS+ 99 2.90 +/- 0.19 99.893% * 98.8588% (0.99 4.76 176.61) = 100.000% kept HB VAL 43 - HN LYS+ 99 10.55 +/- 0.27 0.046% * 0.3967% (0.95 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 30 10.56 +/- 0.64 0.048% * 0.0261% (0.06 0.02 0.02) = 0.000% QD LYS+ 81 - HN LYS+ 99 22.20 +/- 0.51 0.001% * 0.4111% (0.98 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 99 20.96 +/- 0.97 0.001% * 0.2374% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 30 15.89 +/- 0.58 0.004% * 0.0273% (0.07 0.02 0.02) = 0.000% HB3 GLN 17 - HN GLN 30 15.57 +/- 1.07 0.005% * 0.0156% (0.04 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 30 17.02 +/- 0.45 0.003% * 0.0270% (0.06 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 703 (1.41, 8.33, 118.17 ppm): 24 chemical-shift based assignments, quality = 0.566, support = 3.56, residual support = 15.6: QB LEU 98 - HN LYS+ 99 2.86 +/- 0.20 99.001% * 93.0876% (0.57 3.56 15.58) = 99.999% kept HD3 LYS+ 121 - HN LYS+ 99 11.14 +/- 2.02 0.052% * 0.8002% (0.87 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLN 30 9.04 +/- 0.49 0.117% * 0.0544% (0.06 0.02 1.87) = 0.000% HG LEU 73 - HN GLN 30 6.84 +/- 0.30 0.604% * 0.0094% (0.01 0.02 4.02) = 0.000% HB3 LEU 67 - HN LYS+ 99 13.80 +/- 1.92 0.011% * 0.4136% (0.45 0.02 0.02) = 0.000% HG LEU 80 - HN GLN 30 10.03 +/- 0.81 0.063% * 0.0485% (0.05 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 99 12.48 +/- 0.44 0.016% * 0.1423% (0.15 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLN 30 11.00 +/- 0.53 0.034% * 0.0585% (0.06 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 99 17.80 +/- 0.60 0.002% * 0.8273% (0.90 0.02 0.02) = 0.000% QB LEU 98 - HN GLN 30 10.51 +/- 0.33 0.044% * 0.0343% (0.04 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 99 18.13 +/- 0.42 0.002% * 0.8903% (0.97 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 99 18.08 +/- 0.26 0.002% * 0.7705% (0.84 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 99 17.07 +/- 0.45 0.002% * 0.5595% (0.61 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 99 18.30 +/- 1.18 0.002% * 0.7387% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 99 18.83 +/- 0.43 0.001% * 0.7705% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN GLN 30 12.36 +/- 0.47 0.017% * 0.0506% (0.05 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 99 16.81 +/- 0.61 0.003% * 0.2565% (0.28 0.02 0.02) = 0.000% QB ALA 12 - HN GLN 30 14.41 +/- 2.74 0.018% * 0.0187% (0.02 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 99 21.71 +/- 2.54 0.001% * 0.2847% (0.31 0.02 0.02) = 0.000% QB ALA 61 - HN GLN 30 16.10 +/- 0.52 0.003% * 0.0368% (0.04 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 30 16.37 +/- 0.91 0.003% * 0.0272% (0.03 0.02 0.02) = 0.000% QB ALA 110 - HN GLN 30 20.25 +/- 0.48 0.001% * 0.0506% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLN 30 22.44 +/- 2.19 0.001% * 0.0526% (0.06 0.02 0.02) = 0.000% QG LYS+ 66 - HN GLN 30 19.68 +/- 0.70 0.001% * 0.0169% (0.02 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.01 A, kept. Peak 704 (0.72, 8.33, 118.17 ppm): 10 chemical-shift based assignments, quality = 0.784, support = 3.1, residual support = 18.5: QD2 LEU 104 - HN LYS+ 99 2.99 +/- 0.35 86.216% * 46.5145% (0.80 2.96 19.00) = 85.089% kept QD1 LEU 98 - HN LYS+ 99 4.37 +/- 0.54 13.271% * 52.9538% (0.69 3.92 15.58) = 14.911% kept QD1 ILE 19 - HN GLN 30 7.84 +/- 0.77 0.391% * 0.0167% (0.04 0.02 1.87) = 0.000% QD1 ILE 19 - HN LYS+ 99 15.30 +/- 1.04 0.006% * 0.2542% (0.65 0.02 0.02) = 0.000% QD1 LEU 98 - HN GLN 30 10.26 +/- 0.60 0.067% * 0.0177% (0.05 0.02 0.02) = 0.000% QG2 VAL 18 - HN LYS+ 99 14.90 +/- 0.77 0.008% * 0.0875% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HN LYS+ 99 17.84 +/- 0.54 0.002% * 0.1213% (0.31 0.02 0.02) = 0.000% QD2 LEU 104 - HN GLN 30 14.91 +/- 0.41 0.006% * 0.0207% (0.05 0.02 0.02) = 0.000% QG2 VAL 18 - HN GLN 30 12.22 +/- 0.36 0.022% * 0.0057% (0.01 0.02 0.02) = 0.000% QG2 THR 46 - HN GLN 30 13.92 +/- 0.59 0.010% * 0.0080% (0.02 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 706 (0.59, 8.33, 118.17 ppm): 14 chemical-shift based assignments, quality = 0.85, support = 4.08, residual support = 18.7: QD1 LEU 104 - HN LYS+ 99 3.83 +/- 0.55 61.099% * 94.1379% (0.87 4.12 19.00) = 97.903% kept QD1 LEU 73 - HN GLN 30 4.25 +/- 0.35 36.356% * 3.3816% (0.06 2.25 4.02) = 2.093% kept QD1 LEU 63 - HN LYS+ 99 10.76 +/- 0.83 0.150% * 0.4575% (0.87 0.02 0.02) = 0.001% QD1 LEU 73 - HN LYS+ 99 10.71 +/- 0.43 0.148% * 0.4575% (0.87 0.02 0.02) = 0.001% QD2 LEU 80 - HN GLN 30 7.89 +/- 0.48 0.990% * 0.0343% (0.07 0.02 0.02) = 0.001% QD2 LEU 63 - HN LYS+ 99 10.84 +/- 0.85 0.148% * 0.1466% (0.28 0.02 0.02) = 0.000% QG1 VAL 83 - HN GLN 30 7.91 +/- 0.48 0.951% * 0.0142% (0.03 0.02 0.02) = 0.000% QG1 VAL 83 - HN LYS+ 99 12.95 +/- 0.82 0.055% * 0.2168% (0.41 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 99 14.99 +/- 0.56 0.019% * 0.5263% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HN LYS+ 99 15.43 +/- 0.79 0.018% * 0.5228% (0.99 0.02 0.02) = 0.000% QD1 LEU 63 - HN GLN 30 14.48 +/- 0.88 0.025% * 0.0301% (0.06 0.02 0.02) = 0.000% QD1 LEU 104 - HN GLN 30 14.69 +/- 0.64 0.020% * 0.0301% (0.06 0.02 0.02) = 0.000% QD2 LEU 63 - HN GLN 30 15.41 +/- 0.74 0.017% * 0.0096% (0.02 0.02 0.02) = 0.000% QD2 LEU 115 - HN GLN 30 19.06 +/- 0.76 0.005% * 0.0346% (0.07 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 707 (2.38, 9.69, 125.68 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 4.1, residual support = 11.1: HB3 PHE 97 - HN LEU 98 3.78 +/- 0.10 99.455% * 97.5871% (0.65 4.10 11.09) = 99.997% kept HB2 GLU- 100 - HN LEU 98 9.37 +/- 0.42 0.455% * 0.6594% (0.90 0.02 0.02) = 0.003% QG GLN 32 - HN LEU 98 13.17 +/- 0.52 0.059% * 0.3868% (0.53 0.02 0.02) = 0.000% HB2 GLN 116 - HN LEU 98 16.87 +/- 0.30 0.013% * 0.5888% (0.80 0.02 0.02) = 0.000% QG GLU- 79 - HN LEU 98 17.94 +/- 0.75 0.009% * 0.6142% (0.84 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 98 17.97 +/- 0.77 0.009% * 0.1637% (0.22 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 708 (1.84, 9.69, 125.68 ppm): 14 chemical-shift based assignments, quality = 0.655, support = 4.88, residual support = 29.0: HB VAL 41 - HN LEU 98 3.50 +/- 0.88 84.592% * 66.7733% (0.65 5.05 29.38) = 94.642% kept HG12 ILE 103 - HN LEU 98 5.95 +/- 0.61 10.323% * 30.8984% (0.80 1.89 22.86) = 5.345% kept HB3 ASP- 105 - HN LEU 98 6.87 +/- 0.28 1.735% * 0.1832% (0.45 0.02 4.59) = 0.005% HB ILE 103 - HN LEU 98 7.46 +/- 0.20 1.238% * 0.2150% (0.53 0.02 22.86) = 0.004% QB LYS+ 106 - HN LEU 98 6.94 +/- 0.26 1.913% * 0.0809% (0.20 0.02 0.02) = 0.003% QB LYS+ 33 - HN LEU 98 11.39 +/- 0.38 0.086% * 0.1394% (0.34 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 98 14.10 +/- 0.87 0.022% * 0.4005% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HN LEU 98 12.76 +/- 0.51 0.048% * 0.1832% (0.45 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 98 14.98 +/- 1.79 0.021% * 0.2313% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 98 21.50 +/- 0.40 0.002% * 0.4005% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 98 16.90 +/- 0.46 0.008% * 0.0910% (0.22 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 98 18.21 +/- 0.59 0.005% * 0.1136% (0.28 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 98 17.98 +/- 0.29 0.006% * 0.0910% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 98 23.05 +/- 0.80 0.001% * 0.1989% (0.49 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 1 structures by 0.08 A, kept. Peak 709 (1.41, 9.69, 125.68 ppm): 13 chemical-shift based assignments, quality = 0.835, support = 5.17, residual support = 81.6: O QB LEU 98 - HN LEU 98 2.88 +/- 0.14 96.956% * 97.1155% (0.84 5.17 81.58) = 99.997% kept HB VAL 42 - HN LEU 98 5.27 +/- 0.34 2.862% * 0.0788% (0.18 0.02 0.82) = 0.002% HD3 LYS+ 121 - HN LEU 98 10.39 +/- 1.98 0.087% * 0.4489% (1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 98 11.31 +/- 1.66 0.039% * 0.1002% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 98 14.62 +/- 0.45 0.006% * 0.4459% (0.99 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 98 15.26 +/- 0.59 0.005% * 0.4410% (0.98 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 98 14.59 +/- 0.59 0.006% * 0.2911% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 98 12.44 +/- 0.58 0.016% * 0.1002% (0.22 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 98 13.58 +/- 0.45 0.009% * 0.1535% (0.34 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 98 14.97 +/- 0.27 0.005% * 0.2547% (0.57 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 98 15.31 +/- 1.16 0.005% * 0.2367% (0.53 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 98 20.01 +/- 2.23 0.001% * 0.2547% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 98 17.25 +/- 0.89 0.002% * 0.0788% (0.18 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 710 (0.99, 9.69, 125.68 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 4.43, residual support = 9.09: QD2 LEU 40 - HN LEU 98 3.13 +/- 0.37 94.016% * 98.2615% (0.97 4.43 9.09) = 99.982% kept QG2 ILE 103 - HN LEU 98 5.76 +/- 0.39 3.295% * 0.3990% (0.87 0.02 22.86) = 0.014% QD1 ILE 103 - HN LEU 98 6.27 +/- 0.60 2.047% * 0.0910% (0.20 0.02 22.86) = 0.002% QD1 LEU 67 - HN LEU 98 8.59 +/- 1.20 0.349% * 0.4351% (0.95 0.02 0.02) = 0.002% QD2 LEU 71 - HN LEU 98 8.64 +/- 0.33 0.248% * 0.1279% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 98 12.02 +/- 0.37 0.036% * 0.3340% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 98 15.19 +/- 0.66 0.009% * 0.3515% (0.76 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 711 (0.73, 9.69, 125.68 ppm): 7 chemical-shift based assignments, quality = 0.347, support = 4.15, residual support = 67.1: QD1 LEU 98 - HN LEU 98 3.88 +/- 0.57 39.489% * 60.6062% (0.38 4.81 81.58) = 76.307% kept QG1 VAL 41 - HN LEU 98 3.87 +/- 0.17 37.743% * 13.3493% (0.15 2.58 29.38) = 16.064% kept QG1 VAL 43 - HN LEU 98 4.38 +/- 0.37 18.431% * 9.4994% (0.28 1.02 0.13) = 5.582% kept QD2 LEU 104 - HN LEU 98 5.69 +/- 0.30 4.220% * 15.1915% (0.99 0.46 6.20) = 2.044% kept QD1 ILE 19 - HN LEU 98 12.56 +/- 1.10 0.038% * 0.6197% (0.92 0.02 0.02) = 0.001% QG2 VAL 18 - HN LEU 98 11.43 +/- 0.75 0.064% * 0.3267% (0.49 0.02 0.02) = 0.001% QG2 THR 46 - HN LEU 98 14.28 +/- 0.57 0.015% * 0.4072% (0.61 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 712 (0.58, 9.69, 125.68 ppm): 9 chemical-shift based assignments, quality = 0.179, support = 4.62, residual support = 71.1: QD2 LEU 98 - HN LEU 98 2.54 +/- 0.51 85.291% * 30.5040% (0.15 4.68 81.58) = 80.498% kept QG2 VAL 41 - HN LEU 98 4.25 +/- 0.63 10.876% * 54.2464% (0.28 4.62 29.38) = 18.254% kept QD1 LEU 104 - HN LEU 98 5.19 +/- 0.70 3.339% * 11.9745% (0.31 0.92 6.20) = 1.237% kept QD1 LEU 63 - HN LEU 98 7.63 +/- 0.91 0.206% * 0.7579% (0.90 0.02 0.02) = 0.005% QD2 LEU 63 - HN LEU 98 8.22 +/- 0.78 0.142% * 0.7059% (0.84 0.02 0.02) = 0.003% QD1 LEU 73 - HN LEU 98 8.05 +/- 0.51 0.119% * 0.7579% (0.90 0.02 0.02) = 0.003% QD2 LEU 115 - HN LEU 98 12.03 +/- 0.56 0.010% * 0.4784% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 98 12.97 +/- 0.65 0.007% * 0.4446% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 98 13.79 +/- 1.56 0.010% * 0.1304% (0.15 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 713 (2.99, 8.40, 123.79 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 4.83, residual support = 62.5: O HB2 PHE 97 - HN PHE 97 2.27 +/- 0.21 99.455% * 98.7218% (0.95 4.83 62.50) = 99.999% kept QE LYS+ 106 - HN PHE 97 5.82 +/- 0.45 0.492% * 0.2276% (0.53 0.02 11.41) = 0.001% QE LYS+ 99 - HN PHE 97 9.63 +/- 0.57 0.022% * 0.2623% (0.61 0.02 0.02) = 0.000% HB3 PHE 60 - HN PHE 97 10.85 +/- 0.92 0.012% * 0.1475% (0.34 0.02 0.02) = 0.000% QE LYS+ 102 - HN PHE 97 10.18 +/- 0.67 0.014% * 0.0757% (0.18 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 97 13.73 +/- 0.42 0.002% * 0.4174% (0.97 0.02 0.02) = 0.000% QE LYS+ 38 - HN PHE 97 17.05 +/- 0.55 0.001% * 0.1475% (0.34 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 714 (2.62, 8.40, 123.79 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.6, residual support = 45.0: HG2 MET 96 - HN PHE 97 3.43 +/- 0.68 99.988% * 99.8228% (0.98 5.60 45.02) = 100.000% kept HB2 PRO 52 - HN PHE 97 16.68 +/- 0.37 0.012% * 0.1772% (0.49 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 715 (2.38, 8.40, 123.79 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.18, residual support = 62.5: O HB3 PHE 97 - HN PHE 97 3.41 +/- 0.17 97.802% * 96.4976% (0.34 5.18 62.50) = 99.993% kept HB VAL 107 - HN PHE 97 6.47 +/- 0.23 2.128% * 0.3039% (0.28 0.02 2.44) = 0.007% HB2 GLU- 100 - HN PHE 97 12.84 +/- 0.64 0.037% * 0.6629% (0.61 0.02 0.02) = 0.000% HB2 GLN 116 - HN PHE 97 14.13 +/- 0.26 0.020% * 0.5320% (0.49 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 97 16.46 +/- 0.63 0.008% * 0.9129% (0.84 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 97 17.88 +/- 0.66 0.005% * 1.0906% (1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 716 (2.24, 8.40, 123.79 ppm): 8 chemical-shift based assignments, quality = 0.596, support = 4.95, residual support = 51.7: HB2 MET 96 - HN PHE 97 4.21 +/- 0.12 69.846% * 35.2414% (0.31 6.07 45.02) = 57.273% kept HB2 ASP- 105 - HN PHE 97 4.91 +/- 0.28 29.004% * 63.3066% (0.98 3.44 60.73) = 42.723% kept HG12 ILE 119 - HN PHE 97 8.80 +/- 0.63 0.971% * 0.1545% (0.41 0.02 0.02) = 0.003% HG2 GLU- 100 - HN PHE 97 13.67 +/- 0.51 0.061% * 0.2873% (0.76 0.02 0.02) = 0.000% HG3 MET 92 - HN PHE 97 16.68 +/- 0.84 0.019% * 0.3371% (0.90 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 97 13.49 +/- 1.06 0.076% * 0.0580% (0.15 0.02 0.02) = 0.000% HB3 ASP- 76 - HN PHE 97 18.08 +/- 0.43 0.011% * 0.3140% (0.84 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 97 18.28 +/- 0.50 0.011% * 0.3010% (0.80 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.02 A, kept. Peak 717 (1.90, 8.40, 123.79 ppm): 8 chemical-shift based assignments, quality = 0.154, support = 6.07, residual support = 45.0: HB3 MET 96 - HN PHE 97 4.44 +/- 0.06 99.596% * 91.3872% (0.15 6.07 45.02) = 99.995% kept HB3 GLN 30 - HN PHE 97 13.41 +/- 0.39 0.133% * 1.4160% (0.73 0.02 0.02) = 0.002% HB2 MET 92 - HN PHE 97 15.51 +/- 0.55 0.056% * 1.6915% (0.87 0.02 0.02) = 0.001% HB ILE 56 - HN PHE 97 13.69 +/- 0.60 0.120% * 0.7319% (0.38 0.02 0.02) = 0.001% HB3 PRO 58 - HN PHE 97 16.93 +/- 0.53 0.033% * 1.9115% (0.98 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN PHE 97 15.59 +/- 0.28 0.053% * 1.0260% (0.53 0.02 0.02) = 0.001% HB3 GLU- 14 - HN PHE 97 22.48 +/- 1.06 0.006% * 0.7319% (0.38 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 97 29.54 +/- 3.17 0.001% * 1.1040% (0.57 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.27 A, kept. Peak 718 (1.00, 8.40, 123.79 ppm): 6 chemical-shift based assignments, quality = 0.624, support = 1.3, residual support = 1.19: QG2 ILE 103 - HN PHE 97 4.01 +/- 0.38 87.651% * 47.7872% (0.61 1.32 1.17) = 88.858% kept QD2 LEU 40 - HN PHE 97 5.84 +/- 0.36 10.623% * 49.3462% (0.76 1.08 1.35) = 11.121% kept QD1 LEU 67 - HN PHE 97 9.99 +/- 1.66 0.589% * 0.8644% (0.73 0.02 0.02) = 0.011% QD1 ILE 119 - HN PHE 97 9.07 +/- 0.76 0.910% * 0.2968% (0.25 0.02 0.02) = 0.006% HB VAL 75 - HN PHE 97 11.38 +/- 0.32 0.187% * 1.1260% (0.95 0.02 0.02) = 0.004% HG3 LYS+ 74 - HN PHE 97 14.85 +/- 0.53 0.040% * 0.5794% (0.49 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.05 A, kept. Peak 719 (2.52, 9.32, 123.66 ppm): 5 chemical-shift based assignments, quality = 0.236, support = 3.99, residual support = 12.0: HB3 PHE 95 - HN MET 96 3.58 +/- 0.15 98.220% * 95.7136% (0.24 4.00 11.99) = 99.980% kept HB3 TRP 87 - HN MET 96 7.06 +/- 0.25 1.726% * 1.0877% (0.54 0.02 0.02) = 0.020% HG3 GLN 116 - HN MET 96 14.97 +/- 0.51 0.019% * 0.9352% (0.46 0.02 0.02) = 0.000% HG2 GLN 116 - HN MET 96 13.91 +/- 0.51 0.030% * 0.3802% (0.19 0.02 0.02) = 0.000% HG2 GLU- 25 - HN MET 96 18.93 +/- 0.48 0.005% * 1.8832% (0.93 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 720 (2.21, 9.32, 123.66 ppm): 8 chemical-shift based assignments, quality = 0.944, support = 4.05, residual support = 115.5: O HB2 MET 96 - HN MET 96 2.59 +/- 0.06 99.865% * 98.0791% (0.94 4.05 115.51) = 100.000% kept HB2 ASP- 105 - HN MET 96 8.18 +/- 0.25 0.105% * 0.2179% (0.42 0.02 0.02) = 0.000% HB VAL 70 - HN MET 96 11.23 +/- 0.46 0.016% * 0.3529% (0.69 0.02 0.02) = 0.000% HB3 ASP- 76 - HN MET 96 13.85 +/- 0.48 0.004% * 0.3338% (0.65 0.02 0.02) = 0.000% QG GLN 17 - HN MET 96 14.89 +/- 0.56 0.003% * 0.3144% (0.61 0.02 0.02) = 0.000% HG2 GLU- 100 - HN MET 96 16.27 +/- 0.47 0.002% * 0.3714% (0.72 0.02 0.02) = 0.000% HG3 MET 92 - HN MET 96 13.70 +/- 0.52 0.005% * 0.0750% (0.15 0.02 0.02) = 0.000% HB2 GLU- 25 - HN MET 96 18.47 +/- 0.42 0.001% * 0.2557% (0.50 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 721 (1.94, 9.32, 123.66 ppm): 7 chemical-shift based assignments, quality = 0.574, support = 3.97, residual support = 115.5: O HB3 MET 96 - HN MET 96 2.74 +/- 0.09 99.948% * 97.5401% (0.57 3.97 115.51) = 100.000% kept HB2 LEU 40 - HN MET 96 11.66 +/- 0.41 0.018% * 0.7668% (0.89 0.02 0.02) = 0.000% HB VAL 18 - HN MET 96 11.70 +/- 1.26 0.021% * 0.4265% (0.50 0.02 0.02) = 0.000% HB2 LEU 67 - HN MET 96 13.08 +/- 1.55 0.011% * 0.2254% (0.26 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN MET 96 17.36 +/- 0.68 0.002% * 0.6491% (0.76 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 96 20.31 +/- 1.00 0.001% * 0.2502% (0.29 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 96 27.89 +/- 3.12 0.000% * 0.1420% (0.17 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 722 (1.80, 9.32, 123.66 ppm): 9 chemical-shift based assignments, quality = 0.187, support = 1.5, residual support = 16.4: HB VAL 43 - HN MET 96 3.70 +/- 0.31 99.101% * 76.2797% (0.19 1.50 16.41) = 99.961% kept HB2 LEU 71 - HN MET 96 9.69 +/- 0.32 0.371% * 4.4580% (0.82 0.02 0.02) = 0.022% HG2 PRO 93 - HN MET 96 10.66 +/- 0.42 0.209% * 2.5016% (0.46 0.02 0.02) = 0.007% QB LYS+ 102 - HN MET 96 12.18 +/- 0.27 0.089% * 3.7319% (0.69 0.02 0.02) = 0.004% QB LYS+ 65 - HN MET 96 14.18 +/- 0.41 0.036% * 4.2927% (0.79 0.02 0.02) = 0.002% HB2 LYS+ 99 - HN MET 96 11.95 +/- 0.58 0.104% * 1.4289% (0.26 0.02 0.02) = 0.002% QB LYS+ 66 - HN MET 96 13.18 +/- 0.55 0.055% * 1.2815% (0.24 0.02 0.02) = 0.001% HB3 GLN 17 - HN MET 96 16.66 +/- 0.48 0.013% * 4.7442% (0.87 0.02 0.02) = 0.001% QD LYS+ 81 - HN MET 96 15.45 +/- 0.66 0.022% * 1.2815% (0.24 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 1 structures by 0.06 A, kept. Peak 723 (1.19, 9.32, 123.66 ppm): 6 chemical-shift based assignments, quality = 0.848, support = 1.31, residual support = 1.31: QG2 THR 94 - HN MET 96 4.08 +/- 0.22 96.825% * 94.6905% (0.85 1.31 1.31) = 99.984% kept HG12 ILE 89 - HN MET 96 7.43 +/- 0.21 2.793% * 0.3588% (0.21 0.02 5.98) = 0.011% HB3 LEU 71 - HN MET 96 11.22 +/- 0.38 0.244% * 1.5246% (0.89 0.02 0.02) = 0.004% HD2 LYS+ 112 - HN MET 96 15.45 +/- 1.05 0.040% * 1.5798% (0.93 0.02 0.02) = 0.001% HB3 LYS+ 112 - HN MET 96 15.64 +/- 0.45 0.032% * 1.3981% (0.82 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN MET 96 13.86 +/- 0.23 0.066% * 0.4481% (0.26 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.01 A, kept. Peak 724 (0.75, 9.32, 123.66 ppm): 6 chemical-shift based assignments, quality = 0.757, support = 2.96, residual support = 16.4: QG1 VAL 43 - HN MET 96 3.99 +/- 0.50 97.007% * 96.6032% (0.76 2.96 16.41) = 99.979% kept QG2 VAL 18 - HN MET 96 9.38 +/- 0.56 0.731% * 0.7874% (0.91 0.02 0.02) = 0.006% QG1 VAL 41 - HN MET 96 8.73 +/- 0.21 1.048% * 0.4949% (0.57 0.02 0.02) = 0.006% QG2 THR 46 - HN MET 96 9.61 +/- 0.51 0.628% * 0.8141% (0.94 0.02 0.02) = 0.005% QD2 LEU 104 - HN MET 96 10.11 +/- 0.26 0.436% * 0.5925% (0.69 0.02 0.02) = 0.003% QD1 ILE 19 - HN MET 96 12.26 +/- 0.88 0.150% * 0.7078% (0.82 0.02 0.02) = 0.001% Distance limit 4.48 A violated in 0 structures by 0.02 A, kept. Peak 725 (0.58, 9.32, 123.66 ppm): 9 chemical-shift based assignments, quality = 0.809, support = 0.785, residual support = 0.649: QD1 LEU 63 - HN MET 96 6.40 +/- 0.97 17.485% * 41.3593% (0.85 0.82 0.69) = 81.197% kept QD2 LEU 63 - HN MET 96 8.30 +/- 0.53 3.134% * 32.4124% (0.79 0.69 0.69) = 11.407% kept QD2 LEU 115 - HN MET 96 8.94 +/- 0.64 2.016% * 23.6211% (0.54 0.74 0.02) = 5.346% kept QD2 LEU 98 - HN MET 96 5.04 +/- 0.76 64.149% * 0.1735% (0.15 0.02 0.39) = 1.250% kept QD1 LEU 73 - HN MET 96 7.97 +/- 0.67 4.129% * 1.0086% (0.85 0.02 0.02) = 0.468% QG2 VAL 41 - HN MET 96 7.38 +/- 0.51 6.344% * 0.3127% (0.26 0.02 0.02) = 0.223% QD1 LEU 104 - HN MET 96 9.73 +/- 0.73 1.306% * 0.3471% (0.29 0.02 0.02) = 0.051% QD2 LEU 80 - HN MET 96 10.67 +/- 0.66 0.657% * 0.5917% (0.50 0.02 0.02) = 0.044% QD1 LEU 80 - HN MET 96 11.27 +/- 1.60 0.780% * 0.1735% (0.15 0.02 0.02) = 0.015% Distance limit 4.41 A violated in 2 structures by 0.25 A, kept. Peak 726 (0.10, 9.32, 123.66 ppm): 3 chemical-shift based assignments, quality = 0.723, support = 1.5, residual support = 5.97: QD1 ILE 89 - HN MET 96 4.56 +/- 0.08 91.913% * 98.9263% (0.72 1.50 5.98) = 99.944% kept QG2 VAL 83 - HN MET 96 7.38 +/- 0.35 5.322% * 0.8401% (0.46 0.02 0.02) = 0.049% QD2 LEU 31 - HN MET 96 8.25 +/- 0.45 2.765% * 0.2336% (0.13 0.02 0.02) = 0.007% Distance limit 4.28 A violated in 0 structures by 0.28 A, kept. Peak 727 (3.21, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 3.87, residual support = 73.5: O HB2 PHE 95 - HN PHE 95 2.40 +/- 0.10 100.000% *100.0000% (0.87 3.87 73.53) = 100.000% kept Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 728 (2.54, 9.87, 125.46 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.2, residual support = 73.5: O HB3 PHE 95 - HN PHE 95 3.59 +/- 0.07 99.924% * 99.3267% (0.98 4.20 73.53) = 100.000% kept HG2 GLN 116 - HN PHE 95 12.03 +/- 0.52 0.074% * 0.4568% (0.95 0.02 0.02) = 0.000% HG2 GLU- 25 - HN PHE 95 22.37 +/- 0.61 0.002% * 0.2165% (0.45 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 729 (2.41, 9.87, 125.46 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 3.24, residual support = 45.7: HB VAL 107 - HN PHE 95 3.40 +/- 0.42 98.854% * 98.3882% (0.99 3.24 45.68) = 99.995% kept HB3 PHE 45 - HN PHE 95 7.63 +/- 0.33 0.968% * 0.4203% (0.69 0.02 1.89) = 0.004% QE LYS+ 112 - HN PHE 95 10.17 +/- 0.56 0.163% * 0.4203% (0.69 0.02 0.02) = 0.001% QG GLU- 79 - HN PHE 95 15.87 +/- 0.67 0.011% * 0.2297% (0.38 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 95 20.25 +/- 0.73 0.003% * 0.4203% (0.69 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 95 22.25 +/- 0.52 0.002% * 0.1211% (0.20 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 730 (1.18, 9.87, 125.46 ppm): 6 chemical-shift based assignments, quality = 0.845, support = 3.98, residual support = 15.2: QG2 THR 94 - HN PHE 95 2.39 +/- 0.27 88.342% * 78.4867% (0.87 3.96 14.12) = 96.691% kept QG2 VAL 107 - HN PHE 95 3.51 +/- 0.26 11.623% * 20.4166% (0.20 4.52 45.68) = 3.309% kept HG13 ILE 103 - HN PHE 95 9.77 +/- 0.43 0.023% * 0.2770% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 112 - HN PHE 95 12.42 +/- 0.49 0.006% * 0.4096% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 112 - HN PHE 95 12.61 +/- 1.00 0.005% * 0.2223% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - HN PHE 95 15.25 +/- 0.34 0.001% * 0.1878% (0.41 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 731 (3.96, 8.03, 115.19 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 3.08, residual support = 25.3: O HB THR 94 - HN THR 94 2.74 +/- 0.13 99.833% * 93.8033% (0.65 3.08 25.27) = 99.999% kept HD2 PRO 52 - HN THR 94 8.93 +/- 0.22 0.088% * 0.3212% (0.34 0.02 0.02) = 0.000% QB SER 48 - HN THR 94 11.38 +/- 0.54 0.020% * 0.7197% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN THR 94 12.20 +/- 0.44 0.013% * 0.9089% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 94 12.42 +/- 0.30 0.012% * 0.4584% (0.49 0.02 0.02) = 0.000% HA ALA 88 - HN THR 94 11.43 +/- 0.61 0.020% * 0.1649% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN THR 94 13.19 +/- 0.31 0.008% * 0.2348% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HN THR 94 17.28 +/- 0.53 0.002% * 0.8909% (0.95 0.02 0.02) = 0.000% HA LYS+ 65 - HN THR 94 17.97 +/- 0.55 0.001% * 0.8694% (0.92 0.02 0.02) = 0.000% HA LYS+ 121 - HN THR 94 18.06 +/- 0.50 0.001% * 0.5332% (0.57 0.02 0.02) = 0.000% HA2 GLY 16 - HN THR 94 20.64 +/- 0.55 0.001% * 0.9089% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HN THR 94 21.57 +/- 0.53 0.000% * 0.1864% (0.20 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 732 (3.06, 8.03, 115.19 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 27.1: HB2 PHE 45 - HN THR 94 2.72 +/- 0.31 99.960% * 98.8926% (0.95 2.96 27.14) = 100.000% kept QE LYS+ 111 - HN THR 94 11.53 +/- 0.50 0.023% * 0.7071% (1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HN THR 94 12.07 +/- 0.68 0.017% * 0.4003% (0.57 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 733 (2.44, 8.03, 115.19 ppm): 8 chemical-shift based assignments, quality = 0.561, support = 1.5, residual support = 26.8: HB3 PHE 45 - HN THR 94 4.17 +/- 0.36 94.508% * 72.7310% (0.57 1.50 27.14) = 98.681% kept HB VAL 107 - HN THR 94 7.18 +/- 0.41 4.326% * 21.0192% (0.20 1.24 0.02) = 1.305% kept QE LYS+ 112 - HN THR 94 10.82 +/- 0.66 0.399% * 0.9697% (0.57 0.02 0.02) = 0.006% HG3 MET 96 - HN THR 94 9.92 +/- 0.23 0.570% * 0.4762% (0.28 0.02 1.31) = 0.004% HB3 ASP- 86 - HN THR 94 12.99 +/- 0.49 0.113% * 1.6977% (0.99 0.02 0.02) = 0.003% HB3 ASP- 62 - HN THR 94 14.09 +/- 0.56 0.077% * 1.1766% (0.69 0.02 0.02) = 0.001% HG2 GLU- 29 - HN THR 94 21.61 +/- 0.63 0.005% * 1.6977% (0.99 0.02 0.02) = 0.000% HG2 GLU- 36 - HN THR 94 26.02 +/- 1.36 0.002% * 0.2318% (0.14 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.04 A, kept. Peak 734 (2.06, 8.03, 115.19 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 4.37, residual support = 15.5: O HB2 PRO 93 - HN THR 94 3.83 +/- 0.16 93.286% * 97.8276% (0.98 4.37 15.49) = 99.979% kept HB VAL 108 - HN THR 94 6.71 +/- 1.06 5.026% * 0.3138% (0.69 0.02 0.02) = 0.017% HG3 PRO 52 - HN THR 94 7.98 +/- 0.71 1.355% * 0.1878% (0.41 0.02 0.02) = 0.003% HB2 ARG+ 54 - HN THR 94 12.43 +/- 0.81 0.094% * 0.3491% (0.76 0.02 0.02) = 0.000% HG2 PRO 58 - HN THR 94 11.77 +/- 0.58 0.124% * 0.1878% (0.41 0.02 0.02) = 0.000% HB ILE 119 - HN THR 94 12.57 +/- 0.51 0.081% * 0.2048% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN THR 94 16.24 +/- 0.64 0.017% * 0.2048% (0.45 0.02 0.02) = 0.000% HG3 GLN 30 - HN THR 94 17.29 +/- 0.60 0.011% * 0.0904% (0.20 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 94 21.88 +/- 0.66 0.003% * 0.1714% (0.38 0.02 0.02) = 0.000% HB2 GLU- 14 - HN THR 94 23.07 +/- 1.17 0.002% * 0.2223% (0.49 0.02 0.02) = 0.000% HG2 MET 11 - HN THR 94 30.83 +/- 3.60 0.001% * 0.2403% (0.53 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 735 (1.36, 8.03, 115.19 ppm): 16 chemical-shift based assignments, quality = 0.885, support = 2.71, residual support = 15.1: O HB3 PRO 93 - HN THR 94 3.54 +/- 0.33 91.047% * 70.4300% (0.90 2.73 15.49) = 97.201% kept HB3 ASP- 44 - HN THR 94 5.81 +/- 0.78 7.342% * 25.0519% (0.49 1.79 0.02) = 2.788% kept QB ALA 84 - HN THR 94 7.52 +/- 0.37 1.068% * 0.4982% (0.87 0.02 0.02) = 0.008% HG3 LYS+ 106 - HN THR 94 11.28 +/- 0.31 0.094% * 0.4982% (0.87 0.02 0.02) = 0.001% HB VAL 42 - HN THR 94 11.67 +/- 0.37 0.079% * 0.3252% (0.57 0.02 0.02) = 0.000% HG LEU 98 - HN THR 94 12.49 +/- 1.00 0.052% * 0.4389% (0.76 0.02 0.02) = 0.000% HB3 LEU 73 - HN THR 94 12.28 +/- 0.45 0.057% * 0.3715% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN THR 94 13.08 +/- 0.52 0.044% * 0.4389% (0.76 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 94 11.63 +/- 0.50 0.085% * 0.2156% (0.38 0.02 0.02) = 0.000% HB3 LEU 80 - HN THR 94 11.28 +/- 0.97 0.109% * 0.1597% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN THR 94 17.29 +/- 0.97 0.008% * 0.3252% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN THR 94 20.32 +/- 1.31 0.003% * 0.3945% (0.69 0.02 0.02) = 0.000% QB ALA 124 - HN THR 94 20.09 +/- 0.52 0.003% * 0.3715% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN THR 94 21.05 +/- 0.70 0.002% * 0.2796% (0.49 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 94 17.67 +/- 0.58 0.006% * 0.1006% (0.18 0.02 0.02) = 0.000% QB ALA 12 - HN THR 94 23.51 +/- 1.86 0.001% * 0.1006% (0.18 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 736 (1.21, 8.03, 115.19 ppm): 7 chemical-shift based assignments, quality = 0.346, support = 3.49, residual support = 25.0: QG2 THR 94 - HN THR 94 3.83 +/- 0.10 97.193% * 65.5893% (0.34 3.52 25.27) = 98.804% kept HG12 ILE 89 - HN THR 94 7.21 +/- 0.60 2.455% * 31.3229% (0.76 0.75 5.50) = 1.192% kept HG3 LYS+ 111 - HN THR 94 10.80 +/- 0.58 0.211% * 0.9129% (0.84 0.02 0.02) = 0.003% HD2 LYS+ 112 - HN THR 94 13.58 +/- 0.85 0.056% * 0.7937% (0.73 0.02 0.02) = 0.001% HB3 LYS+ 112 - HN THR 94 13.81 +/- 0.59 0.048% * 0.3373% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HN THR 94 16.41 +/- 0.48 0.016% * 0.8752% (0.80 0.02 0.02) = 0.000% HG LEU 71 - HN THR 94 15.93 +/- 0.77 0.020% * 0.1686% (0.15 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 737 (0.64, 8.03, 115.19 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 0.75, residual support = 5.5: QG2 ILE 89 - HN THR 94 3.99 +/- 0.40 99.703% * 99.1801% (0.90 0.75 5.50) = 99.998% kept QG1 VAL 83 - HN THR 94 10.82 +/- 0.37 0.297% * 0.8199% (0.28 0.02 0.02) = 0.002% Distance limit 4.37 A violated in 0 structures by 0.06 A, kept. Peak 738 (2.27, 8.46, 118.59 ppm): 9 chemical-shift based assignments, quality = 0.156, support = 3.65, residual support = 60.3: HG3 MET 92 - HN MET 92 3.52 +/- 0.47 97.063% * 45.6582% (0.14 3.74 62.08) = 97.181% kept QG GLN 90 - HN MET 92 6.79 +/- 0.40 2.870% * 44.7563% (0.87 0.57 0.02) = 2.817% kept HB2 ASP- 44 - HN MET 92 13.14 +/- 0.41 0.049% * 1.7666% (0.98 0.02 0.02) = 0.002% HB3 PHE 72 - HN MET 92 19.07 +/- 1.19 0.005% * 1.6637% (0.92 0.02 0.02) = 0.000% HG12 ILE 119 - HN MET 92 17.40 +/- 0.60 0.009% * 0.9482% (0.53 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 92 24.33 +/- 1.39 0.001% * 1.8023% (1.00 0.02 0.02) = 0.000% QG GLU- 14 - HN MET 92 24.98 +/- 1.43 0.001% * 1.7393% (0.97 0.02 0.02) = 0.000% QB MET 11 - HN MET 92 31.99 +/- 3.38 0.000% * 1.3087% (0.73 0.02 0.02) = 0.000% HB2 GLU- 29 - HN MET 92 24.18 +/- 0.75 0.001% * 0.3567% (0.20 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.02 A, kept. Peak 739 (1.89, 8.46, 118.59 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 3.65, residual support = 62.1: O HB2 MET 92 - HN MET 92 3.17 +/- 0.59 98.393% * 97.5256% (1.00 3.65 62.08) = 99.998% kept HB3 GLN 90 - HN MET 92 6.85 +/- 0.61 1.301% * 0.0937% (0.18 0.02 0.02) = 0.001% HB ILE 56 - HN MET 92 9.91 +/- 0.91 0.163% * 0.3461% (0.65 0.02 0.02) = 0.001% QB LYS+ 81 - HN MET 92 10.78 +/- 0.58 0.093% * 0.1191% (0.22 0.02 0.02) = 0.000% QB LYS+ 106 - HN MET 92 12.07 +/- 0.34 0.043% * 0.1334% (0.25 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 92 17.83 +/- 0.54 0.004% * 0.5163% (0.97 0.02 0.02) = 0.000% HB3 GLN 30 - HN MET 92 21.22 +/- 0.62 0.002% * 0.5061% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 92 30.59 +/- 0.36 0.000% * 0.4284% (0.80 0.02 0.02) = 0.000% QB LYS+ 33 - HN MET 92 24.10 +/- 0.60 0.001% * 0.0724% (0.14 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 92 28.30 +/- 1.23 0.000% * 0.0937% (0.18 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 92 36.04 +/- 3.80 0.000% * 0.1651% (0.31 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.11 A, kept. Peak 740 (1.71, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.561, support = 3.98, residual support = 61.2: O HB3 MET 92 - HN MET 92 3.79 +/- 0.22 93.588% * 76.3569% (0.57 3.99 62.08) = 98.572% kept HG3 PRO 93 - HN MET 92 6.29 +/- 0.69 5.070% * 20.3494% (0.20 3.05 1.63) = 1.423% kept QG1 ILE 56 - HN MET 92 9.72 +/- 0.92 0.386% * 0.5161% (0.76 0.02 0.02) = 0.003% HB ILE 89 - HN MET 92 8.36 +/- 0.40 0.854% * 0.1684% (0.25 0.02 0.02) = 0.002% QD LYS+ 106 - HN MET 92 13.61 +/- 0.61 0.046% * 0.6056% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN MET 92 14.08 +/- 0.94 0.038% * 0.3027% (0.45 0.02 0.02) = 0.000% HB2 LEU 73 - HN MET 92 16.58 +/- 0.36 0.014% * 0.4904% (0.73 0.02 0.02) = 0.000% QD LYS+ 99 - HN MET 92 23.55 +/- 0.50 0.002% * 0.6234% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN MET 92 24.34 +/- 0.64 0.001% * 0.4368% (0.65 0.02 0.02) = 0.000% HB2 LEU 123 - HN MET 92 25.30 +/- 0.63 0.001% * 0.1503% (0.22 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.02 A, kept. Peak 741 (1.25, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 3.03, residual support = 8.95: QB ALA 91 - HN MET 92 3.18 +/- 0.22 99.468% * 96.1585% (1.00 3.03 8.96) = 99.998% kept QG2 ILE 56 - HN MET 92 7.84 +/- 0.52 0.490% * 0.4366% (0.69 0.02 0.02) = 0.002% HG2 LYS+ 74 - HN MET 92 12.30 +/- 0.74 0.033% * 0.4111% (0.65 0.02 0.02) = 0.000% QG2 THR 39 - HN MET 92 21.99 +/- 0.52 0.001% * 0.6341% (1.00 0.02 0.02) = 0.000% QG2 THR 23 - HN MET 92 17.01 +/- 0.65 0.005% * 0.1258% (0.20 0.02 0.02) = 0.000% HG13 ILE 19 - HN MET 92 22.17 +/- 0.52 0.001% * 0.5513% (0.87 0.02 0.02) = 0.000% QB ALA 34 - HN MET 92 20.31 +/- 0.36 0.002% * 0.3093% (0.49 0.02 0.02) = 0.000% HG LEU 71 - HN MET 92 22.32 +/- 0.83 0.001% * 0.3855% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN MET 92 26.29 +/- 0.58 0.000% * 0.4366% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN MET 92 32.22 +/- 0.64 0.000% * 0.5513% (0.87 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 742 (3.88, 7.72, 122.85 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 2.49, residual support = 7.81: HA ILE 89 - HN ALA 91 3.44 +/- 0.41 99.595% * 96.1992% (0.61 2.49 7.81) = 100.000% kept HB THR 118 - HN ALA 91 15.62 +/- 1.02 0.019% * 1.2058% (0.95 0.02 0.02) = 0.000% HB3 SER 82 - HN TRP 27 9.54 +/- 0.81 0.279% * 0.0276% (0.02 0.02 0.02) = 0.000% HB3 SER 82 - HN ALA 91 13.32 +/- 0.82 0.033% * 0.2232% (0.18 0.02 0.02) = 0.000% QB SER 13 - HN TRP 27 16.89 +/- 2.64 0.025% * 0.0648% (0.05 0.02 0.02) = 0.000% HB THR 39 - HN TRP 27 14.43 +/- 0.45 0.022% * 0.0706% (0.06 0.02 0.02) = 0.000% HB3 SER 37 - HN TRP 27 15.54 +/- 0.29 0.014% * 0.0955% (0.07 0.02 0.02) = 0.000% HA ILE 89 - HN TRP 27 16.08 +/- 0.44 0.011% * 0.0955% (0.07 0.02 0.02) = 0.000% HB THR 39 - HN ALA 91 24.45 +/- 0.67 0.001% * 0.5715% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN ALA 91 27.39 +/- 0.65 0.000% * 0.7732% (0.61 0.02 0.02) = 0.000% QB SER 13 - HN ALA 91 28.39 +/- 2.17 0.000% * 0.5241% (0.41 0.02 0.02) = 0.000% HB THR 118 - HN TRP 27 22.77 +/- 0.46 0.001% * 0.1490% (0.12 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.04 A, kept. Peak 743 (2.17, 7.72, 122.85 ppm): 14 chemical-shift based assignments, quality = 0.726, support = 4.97, residual support = 32.6: HB2 GLN 90 - HN ALA 91 3.90 +/- 0.32 65.680% * 98.1087% (0.73 4.97 32.58) = 99.983% kept HG3 GLU- 29 - HN TRP 27 5.30 +/- 0.33 11.332% * 0.0603% (0.11 0.02 0.02) = 0.011% HB2 GLU- 25 - HN TRP 27 4.89 +/- 0.06 17.493% * 0.0133% (0.02 0.02 0.24) = 0.004% HB3 GLU- 29 - HN TRP 27 6.22 +/- 0.46 4.901% * 0.0354% (0.07 0.02 0.02) = 0.003% HB3 GLU- 79 - HN TRP 27 9.00 +/- 0.50 0.476% * 0.0133% (0.02 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 91 13.16 +/- 1.18 0.053% * 0.1077% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 91 22.91 +/- 1.01 0.002% * 0.4879% (0.90 0.02 0.02) = 0.000% QB GLU- 36 - HN TRP 27 13.21 +/- 0.25 0.045% * 0.0168% (0.03 0.02 0.02) = 0.000% HB2 GLN 90 - HN TRP 27 17.82 +/- 1.40 0.009% * 0.0488% (0.09 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ALA 91 23.61 +/- 0.79 0.001% * 0.2862% (0.53 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ALA 91 21.16 +/- 1.07 0.003% * 0.1077% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN TRP 27 19.67 +/- 0.19 0.004% * 0.0636% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 91 29.04 +/- 0.53 0.000% * 0.5147% (0.95 0.02 0.02) = 0.000% QB GLU- 36 - HN ALA 91 25.72 +/- 0.56 0.001% * 0.1357% (0.25 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.02 A, kept. Peak 744 (1.86, 7.72, 122.85 ppm): 28 chemical-shift based assignments, quality = 0.991, support = 4.97, residual support = 32.6: HB3 GLN 90 - HN ALA 91 3.46 +/- 0.43 87.596% * 96.1743% (0.99 4.97 32.58) = 99.991% kept HB2 MET 92 - HN ALA 91 6.20 +/- 0.88 6.576% * 0.0603% (0.15 0.02 8.96) = 0.005% QB LYS+ 81 - HN ALA 91 9.10 +/- 1.01 0.424% * 0.3771% (0.97 0.02 0.02) = 0.002% QB LYS+ 106 - HN ALA 91 9.71 +/- 0.66 0.206% * 0.3696% (0.95 0.02 0.02) = 0.001% HB3 GLN 30 - HN TRP 27 5.86 +/- 0.37 4.665% * 0.0120% (0.03 0.02 0.02) = 0.001% HB ILE 56 - HN ALA 91 11.80 +/- 0.94 0.072% * 0.2212% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN ALA 91 10.58 +/- 0.73 0.123% * 0.0974% (0.25 0.02 0.02) = 0.000% QB LYS+ 33 - HN TRP 27 9.82 +/- 0.42 0.195% * 0.0483% (0.12 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 91 16.18 +/- 0.74 0.010% * 0.3771% (0.97 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 91 16.44 +/- 0.63 0.009% * 0.3696% (0.95 0.02 0.02) = 0.000% QB LYS+ 81 - HN TRP 27 11.71 +/- 0.42 0.071% * 0.0466% (0.12 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 91 16.87 +/- 0.83 0.007% * 0.3830% (0.98 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 91 22.45 +/- 0.74 0.001% * 0.3907% (1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HN TRP 27 15.79 +/- 0.40 0.011% * 0.0457% (0.12 0.02 0.02) = 0.000% HB3 GLN 90 - HN TRP 27 17.50 +/- 2.02 0.009% * 0.0479% (0.12 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 91 19.42 +/- 0.88 0.004% * 0.0974% (0.25 0.02 0.02) = 0.000% HB ILE 103 - HN TRP 27 18.04 +/- 0.57 0.005% * 0.0457% (0.12 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 91 28.01 +/- 1.60 0.000% * 0.3607% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - HN TRP 27 20.58 +/- 0.45 0.002% * 0.0473% (0.12 0.02 0.02) = 0.000% HG LEU 123 - HN ALA 91 24.02 +/- 0.99 0.001% * 0.0974% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - HN TRP 27 22.36 +/- 0.68 0.001% * 0.0446% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN TRP 27 19.56 +/- 0.23 0.003% * 0.0198% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 91 28.15 +/- 0.53 0.000% * 0.1606% (0.41 0.02 0.02) = 0.000% HB ILE 56 - HN TRP 27 21.56 +/- 1.09 0.002% * 0.0273% (0.07 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN TRP 27 24.63 +/- 1.43 0.001% * 0.0466% (0.12 0.02 0.02) = 0.000% HB2 MET 92 - HN TRP 27 20.86 +/- 0.82 0.002% * 0.0074% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HN TRP 27 23.97 +/- 0.41 0.001% * 0.0120% (0.03 0.02 0.02) = 0.000% HG LEU 123 - HN TRP 27 25.76 +/- 1.10 0.001% * 0.0120% (0.03 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.11 A, kept. Peak 745 (1.26, 7.72, 122.85 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 3.08, residual support = 12.4: O QB ALA 91 - HN ALA 91 2.34 +/- 0.14 98.253% * 95.5714% (0.92 3.08 12.43) = 99.999% kept QG2 THR 23 - HN TRP 27 5.21 +/- 0.66 1.654% * 0.0342% (0.05 0.02 1.97) = 0.001% QG2 ILE 56 - HN ALA 91 9.12 +/- 0.62 0.033% * 0.6214% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ALA 91 12.87 +/- 1.13 0.005% * 0.2527% (0.38 0.02 0.02) = 0.000% QB ALA 34 - HN TRP 27 10.02 +/- 0.22 0.017% * 0.0636% (0.09 0.02 0.02) = 0.000% HG LEU 71 - HN TRP 27 10.24 +/- 0.61 0.017% * 0.0284% (0.04 0.02 0.02) = 0.000% HG13 ILE 19 - HN TRP 27 11.47 +/- 0.33 0.008% * 0.0505% (0.07 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 91 16.19 +/- 1.10 0.001% * 0.2768% (0.41 0.02 0.02) = 0.000% QG2 THR 39 - HN TRP 27 13.18 +/- 0.42 0.003% * 0.0768% (0.11 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 91 18.44 +/- 0.51 0.000% * 0.5145% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN TRP 27 12.05 +/- 0.48 0.006% * 0.0312% (0.05 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 91 20.68 +/- 0.67 0.000% * 0.6214% (0.92 0.02 0.02) = 0.000% QG2 ILE 56 - HN TRP 27 16.04 +/- 0.96 0.001% * 0.0768% (0.11 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 91 22.04 +/- 0.75 0.000% * 0.4083% (0.61 0.02 0.02) = 0.000% QB ALA 91 - HN TRP 27 17.01 +/- 0.51 0.001% * 0.0768% (0.11 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 91 20.76 +/- 1.06 0.000% * 0.2296% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 91 23.78 +/- 0.73 0.000% * 0.2768% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN TRP 27 19.63 +/- 0.41 0.000% * 0.0830% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 91 29.73 +/- 0.89 0.000% * 0.6717% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN TRP 27 19.16 +/- 0.93 0.000% * 0.0342% (0.05 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 748 (4.63, 7.76, 120.90 ppm): 3 chemical-shift based assignments, quality = 0.175, support = 5.16, residual support = 159.7: O HA LYS+ 102 - HN LYS+ 102 2.93 +/- 0.01 99.987% * 96.9754% (0.18 5.16 159.71) = 100.000% kept HA LEU 71 - HN LYS+ 102 13.60 +/- 1.20 0.012% * 0.8826% (0.41 0.02 0.02) = 0.000% HA ALA 20 - HN LYS+ 102 20.65 +/- 1.18 0.001% * 2.1421% (1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 749 (4.15, 7.76, 120.90 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 3.13, residual support = 12.5: O HA1 GLY 101 - HN LYS+ 102 3.34 +/- 0.17 99.822% * 96.2279% (0.61 3.13 12.53) = 99.999% kept HA ALA 34 - HN LYS+ 102 10.37 +/- 1.26 0.129% * 0.4165% (0.41 0.02 0.02) = 0.001% HA ASN 28 - HN LYS+ 102 12.86 +/- 1.26 0.033% * 0.2526% (0.25 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 102 18.76 +/- 1.35 0.003% * 1.0042% (0.99 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 102 19.31 +/- 0.63 0.003% * 0.7743% (0.76 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 102 17.65 +/- 0.44 0.005% * 0.2817% (0.28 0.02 0.02) = 0.000% HA GLU- 25 - HN LYS+ 102 18.41 +/- 1.19 0.004% * 0.1563% (0.15 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 102 20.90 +/- 1.26 0.002% * 0.3127% (0.31 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 102 24.14 +/- 1.03 0.001% * 0.5736% (0.57 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 750 (3.54, 7.76, 120.90 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 3.13, residual support = 12.5: O HA2 GLY 101 - HN LYS+ 102 3.06 +/- 0.54 99.991% * 97.9820% (0.28 3.13 12.53) = 100.000% kept HB2 TRP 27 - HN LYS+ 102 16.41 +/- 1.29 0.008% * 1.0090% (0.45 0.02 0.02) = 0.000% HD2 PRO 93 - HN LYS+ 102 23.23 +/- 0.53 0.001% * 1.0090% (0.45 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 751 (2.01, 7.76, 120.90 ppm): 9 chemical-shift based assignments, quality = 0.788, support = 0.02, residual support = 0.02: QB GLU- 114 - HN LYS+ 102 17.03 +/- 0.80 19.889% * 12.0512% (0.84 0.02 0.02) = 24.324% kept QB GLU- 15 - HN LYS+ 102 18.25 +/- 2.14 14.306% * 13.6482% (0.95 0.02 0.02) = 19.815% kept HB ILE 19 - HN LYS+ 102 18.19 +/- 1.30 12.614% * 11.0262% (0.76 0.02 0.02) = 14.115% kept HG3 GLN 30 - HN LYS+ 102 16.31 +/- 1.47 24.648% * 3.5976% (0.25 0.02 0.02) = 8.999% kept HG2 PRO 68 - HN LYS+ 102 19.81 +/- 1.76 8.288% * 9.9106% (0.69 0.02 0.02) = 8.336% kept HB3 GLU- 25 - HN LYS+ 102 20.79 +/- 1.29 5.583% * 14.4279% (1.00 0.02 0.02) = 8.174% kept HB3 PRO 68 - HN LYS+ 102 19.75 +/- 1.19 7.673% * 8.7509% (0.61 0.02 0.02) = 6.814% kept HB2 LYS+ 111 - HN LYS+ 102 22.36 +/- 0.50 3.772% * 12.9393% (0.90 0.02 0.02) = 4.953% kept HB2 GLN 17 - HN LYS+ 102 22.79 +/- 1.32 3.226% * 13.6482% (0.95 0.02 0.02) = 4.469% kept Distance limit 4.29 A violated in 20 structures by 8.53 A, eliminated. Peak unassigned. Peak 752 (1.81, 7.76, 120.90 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 4.67, residual support = 159.7: O QB LYS+ 102 - HN LYS+ 102 2.52 +/- 0.12 98.887% * 97.6611% (0.98 4.67 159.71) = 99.997% kept HB VAL 41 - HN LYS+ 102 6.64 +/- 1.46 0.567% * 0.2590% (0.61 0.02 0.02) = 0.002% HG12 ILE 103 - HN LYS+ 102 6.08 +/- 0.42 0.526% * 0.1915% (0.45 0.02 22.47) = 0.001% HB2 LEU 71 - HN LYS+ 102 11.05 +/- 1.25 0.018% * 0.3830% (0.90 0.02 0.02) = 0.000% QB LYS+ 66 - HN LYS+ 102 17.42 +/- 0.62 0.001% * 0.3420% (0.80 0.02 0.02) = 0.000% QB LYS+ 65 - HN LYS+ 102 20.36 +/- 0.79 0.000% * 0.3943% (0.92 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 102 22.80 +/- 0.58 0.000% * 0.4186% (0.98 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 102 18.46 +/- 0.88 0.001% * 0.0951% (0.22 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 102 23.01 +/- 1.51 0.000% * 0.1603% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 102 27.36 +/- 0.68 0.000% * 0.0951% (0.22 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 753 (1.42, 7.76, 120.90 ppm): 12 chemical-shift based assignments, quality = 0.278, support = 3.84, residual support = 119.2: HG2 LYS+ 102 - HN LYS+ 102 3.50 +/- 0.44 59.287% * 61.6467% (0.28 4.40 159.71) = 74.431% kept QB LEU 98 - HN LYS+ 102 3.93 +/- 0.90 40.650% * 30.8845% (0.28 2.20 1.29) = 25.568% kept HD3 LYS+ 121 - HN LYS+ 102 13.18 +/- 1.86 0.029% * 0.5708% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 102 16.07 +/- 1.91 0.007% * 0.7705% (0.76 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 102 14.13 +/- 1.22 0.013% * 0.3784% (0.38 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 102 19.17 +/- 1.79 0.002% * 0.9993% (0.99 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 102 19.39 +/- 1.47 0.002% * 1.0060% (1.00 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 102 19.11 +/- 0.85 0.002% * 0.9042% (0.90 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 102 19.81 +/- 0.40 0.002% * 1.0060% (1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 102 18.93 +/- 1.01 0.002% * 0.7321% (0.73 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 102 19.01 +/- 0.67 0.002% * 0.5708% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 102 20.69 +/- 1.18 0.001% * 0.5305% (0.53 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.03 A, kept. Peak 754 (0.74, 7.76, 120.90 ppm): 7 chemical-shift based assignments, quality = 0.681, support = 0.922, residual support = 0.617: QD2 LEU 104 - HN LYS+ 102 3.83 +/- 0.50 54.460% * 27.5537% (0.95 0.20 0.29) = 65.348% kept QD1 LEU 98 - HN LYS+ 102 5.09 +/- 0.84 12.271% * 62.0821% (0.18 2.39 1.29) = 33.175% kept QG1 VAL 41 - HN LYS+ 102 4.70 +/- 1.16 32.813% * 1.0111% (0.34 0.02 0.02) = 1.445% kept QG1 VAL 43 - HN LYS+ 102 8.69 +/- 0.97 0.437% * 1.5594% (0.53 0.02 0.02) = 0.030% QD1 ILE 19 - HN LYS+ 102 16.64 +/- 1.62 0.008% * 2.9574% (1.00 0.02 0.02) = 0.001% QG2 VAL 18 - HN LYS+ 102 16.79 +/- 1.07 0.008% * 2.2652% (0.76 0.02 0.02) = 0.001% QG2 THR 46 - HN LYS+ 102 19.39 +/- 1.06 0.003% * 2.5711% (0.87 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 755 (3.88, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 6.27, residual support = 39.4: O HA ILE 89 - HN GLN 90 2.64 +/- 0.41 99.959% * 98.6574% (0.61 6.27 39.42) = 100.000% kept HB3 SER 82 - HN GLN 90 11.46 +/- 1.10 0.038% * 0.0909% (0.18 0.02 0.02) = 0.000% HB THR 118 - HN GLN 90 15.62 +/- 0.91 0.003% * 0.4909% (0.95 0.02 0.02) = 0.000% HB THR 39 - HN GLN 90 22.74 +/- 0.82 0.000% * 0.2327% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 90 25.58 +/- 0.81 0.000% * 0.3148% (0.61 0.02 0.02) = 0.000% QB SER 13 - HN GLN 90 26.90 +/- 2.26 0.000% * 0.2134% (0.41 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.12 A, kept. Peak 756 (2.26, 8.62, 127.39 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.68, residual support = 89.7: QG GLN 90 - HN GLN 90 2.96 +/- 0.64 98.775% * 97.8084% (0.90 5.68 89.67) = 99.997% kept HG3 MET 92 - HN GLN 90 8.35 +/- 1.22 1.152% * 0.2331% (0.61 0.02 0.02) = 0.003% HB2 ASP- 44 - HN GLN 90 11.66 +/- 0.72 0.052% * 0.2790% (0.73 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLN 90 16.73 +/- 0.54 0.005% * 0.3809% (0.99 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLN 90 17.31 +/- 1.13 0.005% * 0.3210% (0.84 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLN 90 15.47 +/- 0.85 0.007% * 0.0958% (0.25 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLN 90 20.19 +/- 1.53 0.002% * 0.2790% (0.73 0.02 0.02) = 0.000% QG GLU- 15 - HN GLN 90 22.39 +/- 2.04 0.001% * 0.2331% (0.61 0.02 0.02) = 0.000% QG GLU- 14 - HN GLN 90 23.50 +/- 1.63 0.001% * 0.2937% (0.76 0.02 0.02) = 0.000% QB MET 11 - HN GLN 90 30.17 +/- 3.39 0.000% * 0.0760% (0.20 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 758 (1.87, 8.62, 127.39 ppm): 13 chemical-shift based assignments, quality = 0.923, support = 5.58, residual support = 89.7: O HB3 GLN 90 - HN GLN 90 3.47 +/- 0.18 97.149% * 96.8594% (0.92 5.58 89.67) = 99.992% kept QB LYS+ 81 - HN GLN 90 7.96 +/- 1.12 0.954% * 0.3628% (0.97 0.02 0.02) = 0.004% HB2 MET 92 - HN GLN 90 7.65 +/- 0.85 1.440% * 0.1411% (0.38 0.02 0.02) = 0.002% QB LYS+ 106 - HN GLN 90 9.23 +/- 0.76 0.355% * 0.3685% (0.98 0.02 0.02) = 0.001% HB ILE 56 - HN GLN 90 12.30 +/- 0.97 0.058% * 0.3261% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 90 15.40 +/- 0.64 0.014% * 0.2582% (0.69 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 90 16.31 +/- 0.71 0.010% * 0.2873% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 90 16.77 +/- 0.78 0.008% * 0.2730% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HN GLN 90 17.40 +/- 1.27 0.007% * 0.1978% (0.53 0.02 0.02) = 0.000% QB LYS+ 33 - HN GLN 90 20.69 +/- 1.00 0.002% * 0.3261% (0.87 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 90 19.55 +/- 0.52 0.003% * 0.0837% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 90 26.56 +/- 0.50 0.000% * 0.2730% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 90 26.86 +/- 1.59 0.001% * 0.2432% (0.65 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.09 A, kept. Peak 759 (0.64, 8.62, 127.39 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 7.12, residual support = 39.4: QG2 ILE 89 - HN GLN 90 1.99 +/- 0.30 100.000% *100.0000% (0.65 7.12 39.42) = 100.000% kept Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 760 (0.11, 8.62, 127.39 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 5.71, residual support = 39.4: QD1 ILE 89 - HN GLN 90 4.25 +/- 0.25 92.461% * 99.5326% (0.49 5.71 39.42) = 99.985% kept QG2 VAL 83 - HN GLN 90 7.18 +/- 1.13 5.608% * 0.1785% (0.25 0.02 0.02) = 0.011% QG2 VAL 75 - HN GLN 90 8.31 +/- 1.02 1.838% * 0.1785% (0.25 0.02 0.02) = 0.004% QG2 VAL 42 - HN GLN 90 13.55 +/- 0.46 0.093% * 0.1104% (0.15 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.12 A, kept. Peak 761 (3.98, 7.91, 118.70 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 4.12, residual support = 7.5: O HA ALA 88 - HN ILE 89 3.19 +/- 0.17 95.309% * 97.1647% (0.99 4.12 7.50) = 99.994% kept QB SER 85 - HN ILE 89 5.34 +/- 0.28 4.547% * 0.1059% (0.22 0.02 0.02) = 0.005% HB2 SER 82 - HN ILE 89 9.80 +/- 0.51 0.118% * 0.3078% (0.65 0.02 0.02) = 0.000% HD2 PRO 52 - HN ILE 89 15.32 +/- 0.46 0.008% * 0.4127% (0.87 0.02 0.02) = 0.000% HA SER 48 - HN ILE 89 15.88 +/- 0.88 0.007% * 0.4592% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HN ILE 89 19.75 +/- 0.45 0.002% * 0.4664% (0.98 0.02 0.02) = 0.000% HA VAL 18 - HN ILE 89 18.81 +/- 0.41 0.002% * 0.2694% (0.57 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 89 18.97 +/- 0.28 0.002% * 0.2503% (0.53 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 89 22.56 +/- 0.35 0.001% * 0.1786% (0.38 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 89 19.77 +/- 0.64 0.002% * 0.0734% (0.15 0.02 0.02) = 0.000% HA VAL 70 - HN ILE 89 20.42 +/- 0.38 0.001% * 0.0734% (0.15 0.02 0.02) = 0.000% HA LYS+ 65 - HN ILE 89 24.59 +/- 0.48 0.000% * 0.1323% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - HN ILE 89 26.07 +/- 0.75 0.000% * 0.1059% (0.22 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.06 A, kept. Peak 762 (3.89, 7.91, 118.70 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 6.0, residual support = 212.9: O HA ILE 89 - HN ILE 89 2.77 +/- 0.07 99.994% * 98.3558% (0.34 6.00 212.87) = 100.000% kept HB THR 118 - HN ILE 89 15.55 +/- 0.70 0.003% * 0.6980% (0.73 0.02 0.02) = 0.000% HA PHE 60 - HN ILE 89 16.59 +/- 0.43 0.002% * 0.2140% (0.22 0.02 0.02) = 0.000% HB THR 39 - HN ILE 89 21.03 +/- 0.36 0.001% * 0.2140% (0.22 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 89 23.72 +/- 0.31 0.000% * 0.3279% (0.34 0.02 0.02) = 0.000% QB SER 13 - HN ILE 89 26.94 +/- 2.28 0.000% * 0.1902% (0.20 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 763 (1.75, 7.91, 118.70 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 5.57, residual support = 212.9: O HB ILE 89 - HN ILE 89 2.73 +/- 0.06 99.835% * 98.9027% (0.45 5.57 212.87) = 99.999% kept HB VAL 43 - HN ILE 89 8.67 +/- 0.58 0.107% * 0.4167% (0.53 0.02 0.02) = 0.000% QD LYS+ 81 - HN ILE 89 9.81 +/- 0.90 0.057% * 0.3550% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ILE 89 18.19 +/- 0.47 0.001% * 0.3256% (0.41 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 764 (1.23, 7.91, 118.70 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.74, residual support = 212.9: HG12 ILE 89 - HN ILE 89 1.99 +/- 0.16 99.881% * 97.9066% (0.76 5.74 212.87) = 100.000% kept QB ALA 91 - HN ILE 89 6.63 +/- 0.79 0.117% * 0.1379% (0.31 0.02 7.81) = 0.000% HG2 LYS+ 74 - HN ILE 89 13.47 +/- 0.87 0.001% * 0.3875% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 89 15.80 +/- 0.80 0.000% * 0.3069% (0.69 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 89 17.76 +/- 0.62 0.000% * 0.4006% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 89 20.04 +/- 0.44 0.000% * 0.3731% (0.84 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 89 18.19 +/- 0.42 0.000% * 0.1379% (0.31 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 89 20.79 +/- 0.36 0.000% * 0.2890% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 89 25.45 +/- 0.79 0.000% * 0.0605% (0.14 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 765 (0.63, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.34, residual support = 212.9: QG2 ILE 89 - HN ILE 89 3.68 +/- 0.02 98.397% * 99.7858% (1.00 6.34 212.87) = 99.997% kept QG1 VAL 83 - HN ILE 89 7.49 +/- 0.52 1.583% * 0.1656% (0.53 0.02 0.02) = 0.003% QD1 LEU 104 - HN ILE 89 15.39 +/- 0.80 0.020% * 0.0486% (0.15 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 766 (-0.07, 7.91, 118.70 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 5.52, residual support = 212.9: HG13 ILE 89 - HN ILE 89 2.29 +/- 0.18 100.000% *100.0000% (0.90 5.52 212.87) = 100.000% kept Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 768 (3.99, 7.82, 121.71 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 1.63, residual support = 11.3: O HA ALA 88 - HN ALA 88 2.22 +/- 0.01 99.976% * 91.6032% (0.84 1.63 11.31) = 100.000% kept HB2 SER 82 - HN ALA 88 9.15 +/- 0.58 0.022% * 1.2050% (0.90 0.02 0.02) = 0.000% HA SER 48 - HN ALA 88 18.03 +/- 0.86 0.000% * 1.3170% (0.98 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 88 17.77 +/- 0.46 0.000% * 0.8149% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HN ALA 88 18.89 +/- 0.39 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 88 19.44 +/- 0.54 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 88 20.53 +/- 0.35 0.000% * 1.1223% (0.84 0.02 0.02) = 0.000% HA LYS+ 33 - HN ALA 88 22.68 +/- 0.44 0.000% * 0.8692% (0.65 0.02 0.02) = 0.000% HA VAL 70 - HN ALA 88 21.37 +/- 0.35 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 88 21.61 +/- 0.64 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 769 (1.33, 7.82, 121.71 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 1.89, residual support = 11.3: O QB ALA 88 - HN ALA 88 2.92 +/- 0.06 95.554% * 91.4212% (0.73 1.89 11.31) = 99.989% kept QB ALA 84 - HN ALA 88 4.97 +/- 0.30 4.193% * 0.2055% (0.15 0.02 0.02) = 0.010% QG2 THR 77 - HN ALA 88 8.54 +/- 0.51 0.164% * 0.4544% (0.34 0.02 0.02) = 0.001% HB3 LEU 80 - HN ALA 88 10.55 +/- 0.74 0.048% * 0.9150% (0.69 0.02 0.02) = 0.001% HG LEU 98 - HN ALA 88 11.78 +/- 0.74 0.024% * 0.2966% (0.22 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 88 15.50 +/- 0.47 0.004% * 1.1126% (0.84 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 88 14.28 +/- 0.27 0.007% * 0.5972% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 88 17.02 +/- 0.85 0.003% * 1.1946% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 88 20.13 +/- 0.34 0.001% * 1.3320% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 88 19.95 +/- 0.38 0.001% * 0.7541% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ALA 88 24.42 +/- 0.66 0.000% * 1.3057% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 88 24.64 +/- 0.89 0.000% * 0.4111% (0.31 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 770 (3.42, 7.69, 117.92 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.84, residual support = 65.7: O HB2 TRP 87 - HN TRP 87 3.72 +/- 0.01 99.948% * 99.1873% (0.73 3.84 65.69) = 100.000% kept HB THR 46 - HN TRP 87 14.08 +/- 0.29 0.035% * 0.2427% (0.34 0.02 0.02) = 0.000% HB2 PHE 60 - HN TRP 87 16.45 +/- 0.49 0.014% * 0.4603% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HN TRP 87 20.39 +/- 1.01 0.004% * 0.1098% (0.15 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.02 A, kept. Peak 771 (2.93, 7.69, 117.92 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 3.81, residual support = 22.3: HB2 ASP- 86 - HN TRP 87 2.73 +/- 0.16 99.979% * 97.3957% (0.80 3.81 22.33) = 100.000% kept HB2 ASN 28 - HN TRP 87 13.78 +/- 0.33 0.006% * 0.6392% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN TRP 87 14.70 +/- 0.34 0.004% * 0.3363% (0.53 0.02 0.02) = 0.000% HB2 ASP- 76 - HN TRP 87 13.40 +/- 0.23 0.007% * 0.0986% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN TRP 87 18.91 +/- 1.27 0.001% * 0.6266% (0.98 0.02 0.02) = 0.000% HB2 ASN 35 - HN TRP 87 18.14 +/- 0.96 0.001% * 0.2866% (0.45 0.02 0.02) = 0.000% QE LYS+ 65 - HN TRP 87 23.07 +/- 1.01 0.000% * 0.6169% (0.97 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 772 (2.50, 7.69, 117.92 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 3.37, residual support = 65.7: O HB3 TRP 87 - HN TRP 87 2.91 +/- 0.05 99.995% * 99.1360% (1.00 3.37 65.69) = 100.000% kept HG2 GLU- 25 - HN TRP 87 15.70 +/- 0.65 0.004% * 0.2867% (0.49 0.02 0.02) = 0.000% HG3 GLN 116 - HN TRP 87 23.19 +/- 0.78 0.000% * 0.5773% (0.98 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 773 (1.30, 7.69, 117.92 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 2.25, residual support = 4.77: QB ALA 88 - HN TRP 87 4.47 +/- 0.03 96.966% * 96.6916% (0.53 2.25 4.77) = 99.955% kept QG2 THR 77 - HN TRP 87 8.15 +/- 0.41 2.768% * 1.4670% (0.90 0.02 0.02) = 0.043% QG2 THR 23 - HN TRP 87 13.59 +/- 0.41 0.125% * 0.8606% (0.53 0.02 0.02) = 0.001% QB ALA 34 - HN TRP 87 13.73 +/- 0.34 0.117% * 0.3642% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN TRP 87 18.60 +/- 0.31 0.019% * 0.2524% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN TRP 87 22.61 +/- 0.60 0.006% * 0.3642% (0.22 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.16 A, kept. Peak 774 (0.08, 7.69, 117.92 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 1.97, residual support = 15.5: QD1 ILE 89 - HN TRP 87 4.18 +/- 0.14 56.187% * 76.7596% (0.76 2.30 16.56) = 81.509% kept QG2 VAL 83 - HN TRP 87 4.37 +/- 0.27 43.510% * 22.4815% (0.97 0.53 10.60) = 18.486% kept QD2 LEU 31 - HN TRP 87 10.04 +/- 0.50 0.302% * 0.7588% (0.87 0.02 2.13) = 0.004% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 775 (0.10, 10.56, 128.74 ppm): 2 chemical-shift based assignments, quality = 0.452, support = 0.863, residual support = 10.7: QG2 VAL 83 - HE1 TRP 87 1.75 +/- 0.07 99.503% * 25.1009% (0.45 0.85 10.60) = 98.530% kept QD1 ILE 89 - HE1 TRP 87 4.27 +/- 0.24 0.497% * 74.8991% (0.73 1.57 16.56) = 1.470% kept Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 776 (3.97, 8.31, 124.24 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.33, residual support = 13.3: QB SER 85 - HN ASP- 86 3.03 +/- 0.13 93.150% * 96.0050% (0.76 3.33 13.31) = 99.974% kept HA ALA 88 - HN ASP- 86 5.17 +/- 0.15 3.873% * 0.5178% (0.69 0.02 0.02) = 0.022% HB2 SER 82 - HN ASP- 86 5.77 +/- 0.70 2.882% * 0.1163% (0.15 0.02 0.02) = 0.004% HB THR 94 - HN ASP- 86 9.90 +/- 0.26 0.081% * 0.1163% (0.15 0.02 0.02) = 0.000% HA GLN 32 - HN ASP- 86 17.49 +/- 0.57 0.003% * 0.5473% (0.73 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASP- 86 18.54 +/- 0.40 0.002% * 0.6760% (0.90 0.02 0.02) = 0.000% QB SER 48 - HN ASP- 86 15.19 +/- 0.85 0.007% * 0.1678% (0.22 0.02 0.02) = 0.000% HA SER 48 - HN ASP- 86 17.28 +/- 0.70 0.003% * 0.3379% (0.45 0.02 0.02) = 0.000% HA LYS+ 65 - HN ASP- 86 26.17 +/- 0.49 0.000% * 0.6296% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN ASP- 86 26.76 +/- 0.76 0.000% * 0.5761% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN ASP- 86 25.66 +/- 0.63 0.000% * 0.3099% (0.41 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.01 A, kept. Peak 777 (3.82, 8.31, 124.24 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 2.25, residual support = 10.7: HA VAL 83 - HN ASP- 86 3.16 +/- 0.16 99.988% * 95.3191% (0.61 2.25 10.73) = 100.000% kept HA GLN 30 - HN ASP- 86 17.19 +/- 0.51 0.004% * 0.8473% (0.61 0.02 0.02) = 0.000% HB2 CYS 53 - HN ASP- 86 18.70 +/- 0.81 0.002% * 1.3482% (0.97 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 86 18.44 +/- 0.76 0.003% * 0.7909% (0.57 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 86 19.47 +/- 0.46 0.002% * 0.7350% (0.53 0.02 0.02) = 0.000% HD2 PRO 58 - HN ASP- 86 22.41 +/- 0.59 0.001% * 0.9596% (0.69 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 778 (2.93, 8.31, 124.24 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 4.87, residual support = 41.0: O HB2 ASP- 86 - HN ASP- 86 2.44 +/- 0.29 99.989% * 98.4817% (0.98 4.87 40.96) = 100.000% kept HB2 ASN 28 - HN ASP- 86 12.91 +/- 0.44 0.006% * 0.3698% (0.90 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASP- 86 13.84 +/- 0.34 0.004% * 0.1146% (0.28 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASP- 86 18.58 +/- 1.02 0.001% * 0.2994% (0.73 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 86 19.27 +/- 1.47 0.001% * 0.3302% (0.80 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 86 24.28 +/- 1.07 0.000% * 0.4042% (0.98 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 779 (2.46, 8.31, 124.24 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 3.56, residual support = 41.0: O HB3 ASP- 86 - HN ASP- 86 2.77 +/- 0.58 99.929% * 96.0950% (0.41 3.56 40.96) = 99.999% kept HG3 MET 96 - HN ASP- 86 10.38 +/- 0.56 0.067% * 1.3024% (0.99 0.02 0.02) = 0.001% HG2 GLU- 29 - HN ASP- 86 17.04 +/- 0.59 0.003% * 0.3653% (0.28 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 86 23.32 +/- 0.77 0.001% * 1.1398% (0.87 0.02 0.02) = 0.000% HB3 ASP- 62 - HN ASP- 86 24.55 +/- 0.43 0.000% * 1.0975% (0.84 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 780 (3.97, 8.05, 111.48 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.15, residual support = 18.1: O QB SER 85 - HN SER 85 2.17 +/- 0.06 98.992% * 95.7841% (0.76 3.15 18.07) = 99.996% kept HA ALA 88 - HN SER 85 5.14 +/- 0.27 0.602% * 0.5464% (0.69 0.02 0.02) = 0.003% HB2 SER 82 - HN SER 85 5.51 +/- 0.24 0.389% * 0.1227% (0.15 0.02 2.00) = 0.001% HB THR 94 - HN SER 85 9.68 +/- 0.37 0.013% * 0.1227% (0.15 0.02 0.02) = 0.000% QB SER 48 - HN SER 85 13.39 +/- 0.97 0.002% * 0.1771% (0.22 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 85 17.06 +/- 0.51 0.000% * 0.7134% (0.90 0.02 0.02) = 0.000% HA SER 48 - HN SER 85 15.51 +/- 0.86 0.001% * 0.3566% (0.45 0.02 0.02) = 0.000% HA GLN 32 - HN SER 85 19.39 +/- 0.54 0.000% * 0.5776% (0.73 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 85 26.68 +/- 0.45 0.000% * 0.6644% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 85 27.43 +/- 0.69 0.000% * 0.6079% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN SER 85 26.64 +/- 0.63 0.000% * 0.3270% (0.41 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 781 (3.70, 8.05, 111.48 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 3.27, residual support = 20.7: O HA ALA 84 - HN SER 85 3.62 +/- 0.01 99.837% * 96.1684% (0.49 3.27 20.74) = 99.999% kept HA VAL 75 - HN SER 85 10.97 +/- 0.33 0.133% * 0.6358% (0.53 0.02 0.02) = 0.001% HA2 GLY 109 - HN SER 85 15.38 +/- 0.92 0.019% * 0.3730% (0.31 0.02 0.02) = 0.000% HB2 TRP 49 - HN SER 85 19.05 +/- 0.63 0.005% * 0.8301% (0.69 0.02 0.02) = 0.000% HA ILE 119 - HN SER 85 21.99 +/- 0.60 0.002% * 0.9236% (0.76 0.02 0.02) = 0.000% HA THR 118 - HN SER 85 21.81 +/- 0.69 0.002% * 0.7330% (0.61 0.02 0.02) = 0.000% HD3 PRO 58 - HN SER 85 21.29 +/- 0.53 0.002% * 0.3360% (0.28 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 782 (1.36, 8.05, 111.48 ppm): 16 chemical-shift based assignments, quality = 0.998, support = 3.87, residual support = 20.7: QB ALA 84 - HN SER 85 2.58 +/- 0.09 99.770% * 95.9097% (1.00 3.87 20.74) = 99.999% kept HB3 LEU 80 - HN SER 85 7.35 +/- 0.67 0.209% * 0.2615% (0.53 0.02 0.02) = 0.001% HG LEU 98 - HN SER 85 13.92 +/- 0.69 0.004% * 0.4797% (0.97 0.02 0.02) = 0.000% HB3 PRO 93 - HN SER 85 14.82 +/- 0.54 0.003% * 0.4970% (1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HN SER 85 14.29 +/- 0.38 0.004% * 0.3798% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 85 14.79 +/- 0.63 0.003% * 0.3015% (0.61 0.02 0.02) = 0.000% HB2 LEU 31 - HN SER 85 15.36 +/- 0.51 0.002% * 0.1865% (0.38 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 85 15.39 +/- 0.46 0.002% * 0.1865% (0.38 0.02 0.02) = 0.000% HB VAL 42 - HN SER 85 17.47 +/- 0.36 0.001% * 0.1534% (0.31 0.02 0.02) = 0.000% HB2 LEU 63 - HN SER 85 21.00 +/- 0.38 0.000% * 0.3215% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 85 19.54 +/- 0.91 0.001% * 0.2043% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN SER 85 19.61 +/- 1.01 0.001% * 0.1534% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN SER 85 21.81 +/- 1.37 0.000% * 0.1239% (0.25 0.02 0.02) = 0.000% QB ALA 124 - HN SER 85 26.70 +/- 0.87 0.000% * 0.4457% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 85 24.11 +/- 0.71 0.000% * 0.2419% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN SER 85 26.47 +/- 0.97 0.000% * 0.1534% (0.31 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 783 (3.70, 7.58, 119.96 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 3.81, residual support = 17.5: O HA ALA 84 - HN ALA 84 2.80 +/- 0.03 99.851% * 96.6918% (0.49 3.81 17.49) = 99.999% kept HA VAL 75 - HN ALA 84 8.41 +/- 0.34 0.142% * 0.5490% (0.53 0.02 0.02) = 0.001% HA2 GLY 109 - HN ALA 84 15.56 +/- 0.80 0.004% * 0.3221% (0.31 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 84 18.07 +/- 0.50 0.001% * 0.7168% (0.69 0.02 0.02) = 0.000% HA ILE 119 - HN ALA 84 20.95 +/- 0.52 0.001% * 0.7974% (0.76 0.02 0.02) = 0.000% HA THR 118 - HN ALA 84 21.32 +/- 0.58 0.001% * 0.6329% (0.61 0.02 0.02) = 0.000% HD3 PRO 58 - HN ALA 84 19.89 +/- 0.51 0.001% * 0.2901% (0.28 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 784 (1.66, 7.58, 119.96 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 5.32, residual support = 40.5: HB VAL 83 - HN ALA 84 3.07 +/- 0.18 99.937% * 97.8465% (0.99 5.32 40.47) = 100.000% kept HD2 LYS+ 74 - HN ALA 84 12.87 +/- 0.79 0.021% * 0.1525% (0.41 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 84 14.93 +/- 0.48 0.008% * 0.1951% (0.53 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 84 12.96 +/- 0.82 0.020% * 0.0650% (0.18 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 84 17.86 +/- 1.30 0.003% * 0.2693% (0.73 0.02 0.02) = 0.000% QB ALA 57 - HN ALA 84 15.49 +/- 0.84 0.007% * 0.0650% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 84 22.45 +/- 0.54 0.001% * 0.3509% (0.95 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 84 22.78 +/- 0.77 0.001% * 0.3579% (0.97 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 84 23.19 +/- 0.48 0.001% * 0.3676% (0.99 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 84 22.20 +/- 0.73 0.001% * 0.0925% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 84 21.98 +/- 0.83 0.001% * 0.0572% (0.15 0.02 0.02) = 0.000% HB2 LEU 123 - HN ALA 84 27.04 +/- 0.77 0.000% * 0.1805% (0.49 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.04 A, kept. Peak 785 (1.36, 7.58, 119.96 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 4.12, residual support = 17.5: O QB ALA 84 - HN ALA 84 2.02 +/- 0.05 99.048% * 95.5226% (0.87 4.12 17.49) = 99.998% kept HB3 LEU 80 - HN ALA 84 4.74 +/- 0.71 0.943% * 0.1485% (0.28 0.02 0.02) = 0.001% HG LEU 98 - HN ALA 84 13.10 +/- 0.71 0.001% * 0.4082% (0.76 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 84 12.93 +/- 0.47 0.001% * 0.3455% (0.65 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 84 12.39 +/- 0.45 0.002% * 0.2600% (0.49 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 84 13.82 +/- 0.43 0.001% * 0.4790% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 84 14.86 +/- 0.48 0.001% * 0.4633% (0.87 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 84 15.77 +/- 0.37 0.000% * 0.3024% (0.57 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 84 13.84 +/- 0.42 0.001% * 0.0935% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 84 19.56 +/- 0.92 0.000% * 0.3669% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 84 19.89 +/- 1.39 0.000% * 0.2600% (0.49 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 84 19.32 +/- 0.38 0.000% * 0.2005% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 84 23.54 +/- 0.61 0.000% * 0.4082% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 84 24.34 +/- 1.05 0.000% * 0.3024% (0.57 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 84 25.77 +/- 0.84 0.000% * 0.3455% (0.65 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 84 24.10 +/- 2.53 0.000% * 0.0935% (0.18 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 786 (0.60, 7.58, 119.96 ppm): 6 chemical-shift based assignments, quality = 0.691, support = 5.85, residual support = 39.9: QG1 VAL 83 - HN ALA 84 4.10 +/- 0.15 78.093% * 93.4249% (0.69 5.94 40.47) = 98.505% kept QD2 LEU 80 - HN ALA 84 5.42 +/- 0.82 21.517% * 5.1393% (0.95 0.24 0.02) = 1.493% kept QD1 LEU 73 - HN ALA 84 10.20 +/- 0.61 0.334% * 0.2779% (0.61 0.02 0.02) = 0.001% QD1 LEU 63 - HN ALA 84 15.48 +/- 0.88 0.027% * 0.2779% (0.61 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 84 17.06 +/- 0.85 0.015% * 0.4229% (0.92 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 84 17.46 +/- 0.70 0.013% * 0.4571% (1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.12 A, kept. Peak 787 (0.07, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 6.11, residual support = 40.5: QG2 VAL 83 - HN ALA 84 3.40 +/- 0.47 91.857% * 99.2739% (0.76 6.11 40.47) = 99.983% kept QD1 ILE 89 - HN ALA 84 5.49 +/- 0.22 6.516% * 0.2070% (0.49 0.02 14.51) = 0.015% QG2 VAL 43 - HN ALA 84 7.02 +/- 0.39 1.480% * 0.0947% (0.22 0.02 0.02) = 0.002% QD2 LEU 31 - HN ALA 84 10.35 +/- 0.54 0.147% * 0.4244% (1.00 0.02 0.02) = 0.001% Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Peak 788 (4.00, 6.59, 123.60 ppm): 10 chemical-shift based assignments, quality = 0.755, support = 4.1, residual support = 21.4: HB2 SER 82 - HN VAL 83 3.31 +/- 0.36 99.684% * 97.0104% (0.75 4.10 21.39) = 99.999% kept HA ALA 88 - HN VAL 83 9.21 +/- 0.30 0.255% * 0.2680% (0.43 0.02 0.02) = 0.001% HA GLU- 29 - HN VAL 83 13.84 +/- 0.46 0.023% * 0.4640% (0.74 0.02 0.02) = 0.000% HA SER 48 - HN VAL 83 15.06 +/- 0.69 0.015% * 0.3791% (0.60 0.02 0.02) = 0.000% HA VAL 18 - HN VAL 83 17.79 +/- 0.59 0.005% * 0.4692% (0.75 0.02 0.02) = 0.000% HA GLN 32 - HN VAL 83 16.42 +/- 0.51 0.008% * 0.2491% (0.40 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 83 19.38 +/- 0.57 0.003% * 0.4245% (0.68 0.02 0.02) = 0.000% HD2 PRO 52 - HN VAL 83 18.19 +/- 0.49 0.004% * 0.1615% (0.26 0.02 0.02) = 0.000% HA VAL 70 - HN VAL 83 20.74 +/- 0.41 0.002% * 0.2871% (0.46 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 83 24.62 +/- 0.60 0.001% * 0.2871% (0.46 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 789 (3.82, 6.59, 123.60 ppm): 6 chemical-shift based assignments, quality = 0.458, support = 4.74, residual support = 86.7: O HA VAL 83 - HN VAL 83 2.78 +/- 0.02 99.992% * 97.7232% (0.46 4.74 86.70) = 100.000% kept HA GLN 30 - HN VAL 83 14.96 +/- 0.62 0.004% * 0.4121% (0.46 0.02 0.02) = 0.000% HB2 CYS 53 - HN VAL 83 17.92 +/- 0.83 0.001% * 0.6558% (0.73 0.02 0.02) = 0.000% HA GLU- 100 - HN VAL 83 19.16 +/- 0.75 0.001% * 0.3847% (0.43 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 83 19.29 +/- 0.57 0.001% * 0.3575% (0.40 0.02 0.02) = 0.000% HD2 PRO 58 - HN VAL 83 22.13 +/- 0.73 0.000% * 0.4668% (0.52 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 790 (1.66, 6.59, 123.60 ppm): 12 chemical-shift based assignments, quality = 0.748, support = 4.81, residual support = 86.7: O HB VAL 83 - HN VAL 83 2.26 +/- 0.18 99.994% * 97.6243% (0.75 4.81 86.70) = 100.000% kept HD2 LYS+ 74 - HN VAL 83 13.77 +/- 0.82 0.002% * 0.1682% (0.31 0.02 0.02) = 0.000% QD LYS+ 102 - HN VAL 83 17.88 +/- 1.39 0.000% * 0.2971% (0.55 0.02 0.02) = 0.000% HG3 PRO 93 - HN VAL 83 17.14 +/- 0.44 0.001% * 0.2153% (0.40 0.02 0.02) = 0.000% HB3 MET 92 - HN VAL 83 15.38 +/- 0.91 0.001% * 0.0717% (0.13 0.02 0.02) = 0.000% QB ALA 57 - HN VAL 83 16.76 +/- 0.88 0.001% * 0.0717% (0.13 0.02 0.02) = 0.000% QD LYS+ 38 - HN VAL 83 22.55 +/- 0.51 0.000% * 0.4055% (0.75 0.02 0.02) = 0.000% QD LYS+ 65 - HN VAL 83 23.30 +/- 0.86 0.000% * 0.3949% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN VAL 83 23.78 +/- 0.53 0.000% * 0.3871% (0.71 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN VAL 83 24.59 +/- 0.65 0.000% * 0.1020% (0.19 0.02 0.02) = 0.000% HB2 LEU 123 - HN VAL 83 28.19 +/- 0.82 0.000% * 0.1992% (0.37 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN VAL 83 24.40 +/- 0.76 0.000% * 0.0631% (0.12 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 791 (1.39, 6.59, 123.60 ppm): 13 chemical-shift based assignments, quality = 0.187, support = 0.0199, residual support = 0.0199: HB2 LEU 80 - HN VAL 83 3.27 +/- 0.70 99.777% * 2.8578% (0.19 0.02 0.02) = 99.397% kept HB3 LEU 73 - HN VAL 83 12.56 +/- 0.61 0.064% * 9.9416% (0.65 0.02 0.02) = 0.221% QB LEU 98 - HN VAL 83 13.16 +/- 0.40 0.054% * 7.8727% (0.52 0.02 0.02) = 0.148% HB3 LYS+ 74 - HN VAL 83 13.31 +/- 0.43 0.044% * 4.7118% (0.31 0.02 0.02) = 0.072% HB VAL 42 - HN VAL 83 16.17 +/- 0.53 0.015% * 10.5799% (0.70 0.02 0.02) = 0.056% HG3 LYS+ 106 - HN VAL 83 16.28 +/- 0.44 0.014% * 7.4142% (0.49 0.02 0.02) = 0.037% HG3 LYS+ 33 - HN VAL 83 18.72 +/- 1.65 0.008% * 11.0607% (0.73 0.02 0.02) = 0.029% HG3 LYS+ 102 - HN VAL 83 19.61 +/- 0.90 0.004% * 9.5730% (0.63 0.02 0.02) = 0.014% HB3 PRO 93 - HN VAL 83 15.94 +/- 0.41 0.014% * 1.7684% (0.12 0.02 0.02) = 0.009% QB ALA 12 - HN VAL 83 23.20 +/- 2.76 0.002% * 10.5799% (0.70 0.02 0.02) = 0.007% HG3 LYS+ 65 - HN VAL 83 24.92 +/- 1.20 0.001% * 10.5799% (0.70 0.02 0.02) = 0.005% HB2 LYS+ 112 - HN VAL 83 25.73 +/- 0.57 0.001% * 8.7588% (0.58 0.02 0.02) = 0.003% HD3 LYS+ 121 - HN VAL 83 23.78 +/- 1.33 0.001% * 4.3014% (0.28 0.02 0.02) = 0.002% Distance limit 3.67 A violated in 4 structures by 0.18 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 792 (0.61, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.737, support = 5.28, residual support = 84.5: QG1 VAL 83 - HN VAL 83 2.36 +/- 0.51 80.438% * 89.6190% (0.75 5.38 86.70) = 97.411% kept QD2 LEU 80 - HN VAL 83 4.22 +/- 1.16 19.482% * 9.8337% (0.31 1.42 0.02) = 2.589% kept QG2 ILE 89 - HN VAL 83 7.38 +/- 0.12 0.079% * 0.2038% (0.46 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 83 17.89 +/- 0.70 0.000% * 0.2174% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 83 18.55 +/- 0.88 0.000% * 0.1261% (0.28 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 793 (0.09, 6.59, 123.60 ppm): 3 chemical-shift based assignments, quality = 0.74, support = 5.23, residual support = 86.7: QG2 VAL 83 - HN VAL 83 3.56 +/- 0.23 98.079% * 99.3912% (0.74 5.24 86.70) = 99.993% kept QD1 ILE 89 - HN VAL 83 7.12 +/- 0.25 1.637% * 0.3738% (0.73 0.02 0.02) = 0.006% QD2 LEU 31 - HN VAL 83 9.64 +/- 0.66 0.284% * 0.2350% (0.46 0.02 0.02) = 0.001% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 794 (4.01, 8.64, 114.33 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 4.03, residual support = 33.5: O HB2 SER 82 - HN SER 82 2.76 +/- 0.57 99.903% * 96.6475% (0.87 4.03 33.50) = 100.000% kept HA ALA 88 - HN SER 82 9.91 +/- 0.29 0.078% * 0.1538% (0.28 0.02 0.02) = 0.000% HA GLU- 29 - HN SER 82 15.76 +/- 0.60 0.005% * 0.5234% (0.95 0.02 0.02) = 0.000% HA SER 48 - HN SER 82 14.62 +/- 0.78 0.007% * 0.2693% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HN SER 82 19.68 +/- 0.60 0.001% * 0.5107% (0.92 0.02 0.02) = 0.000% HA LYS+ 33 - HN SER 82 21.71 +/- 0.64 0.001% * 0.5520% (1.00 0.02 0.02) = 0.000% HA GLN 32 - HN SER 82 18.76 +/- 0.58 0.002% * 0.1380% (0.25 0.02 0.02) = 0.000% HA VAL 70 - HN SER 82 23.30 +/- 0.39 0.000% * 0.4962% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 82 18.33 +/- 0.52 0.002% * 0.0749% (0.14 0.02 0.02) = 0.000% HA GLN 116 - HN SER 82 26.55 +/- 0.60 0.000% * 0.4962% (0.90 0.02 0.02) = 0.000% HB2 SER 37 - HN SER 82 25.90 +/- 0.68 0.000% * 0.1380% (0.25 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 795 (3.87, 8.64, 114.33 ppm): 8 chemical-shift based assignments, quality = 0.687, support = 3.42, residual support = 33.5: O HB3 SER 82 - HN SER 82 2.45 +/- 0.40 99.975% * 95.8726% (0.69 3.42 33.50) = 100.000% kept HA ILE 89 - HN SER 82 10.73 +/- 0.28 0.022% * 0.8151% (1.00 0.02 0.02) = 0.000% HB THR 39 - HN SER 82 22.51 +/- 0.71 0.000% * 0.7866% (0.97 0.02 0.02) = 0.000% HA GLN 30 - HN SER 82 17.12 +/- 0.71 0.001% * 0.1258% (0.15 0.02 0.02) = 0.000% HB THR 118 - HN SER 82 23.23 +/- 0.51 0.000% * 0.6526% (0.80 0.02 0.02) = 0.000% HB3 SER 37 - HN SER 82 24.36 +/- 0.64 0.000% * 0.8151% (1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 82 19.28 +/- 0.61 0.001% * 0.1613% (0.20 0.02 0.02) = 0.000% QB SER 13 - HN SER 82 25.33 +/- 2.53 0.000% * 0.7710% (0.95 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 796 (1.87, 8.64, 114.33 ppm): 13 chemical-shift based assignments, quality = 0.965, support = 4.43, residual support = 12.6: QB LYS+ 81 - HN SER 82 2.87 +/- 0.13 99.848% * 96.2597% (0.97 4.43 12.56) = 99.999% kept HB3 GLN 90 - HN SER 82 9.70 +/- 2.13 0.132% * 0.4154% (0.92 0.02 0.02) = 0.001% QB LYS+ 106 - HN SER 82 14.92 +/- 0.42 0.005% * 0.4410% (0.98 0.02 0.02) = 0.000% HB3 GLN 30 - HN SER 82 14.81 +/- 0.71 0.006% * 0.2367% (0.53 0.02 0.02) = 0.000% QB LYS+ 33 - HN SER 82 18.36 +/- 0.65 0.002% * 0.3903% (0.87 0.02 0.02) = 0.000% HB2 MET 92 - HN SER 82 16.19 +/- 1.15 0.004% * 0.1689% (0.38 0.02 0.02) = 0.000% HB ILE 103 - HN SER 82 18.39 +/- 0.51 0.001% * 0.3091% (0.69 0.02 0.02) = 0.000% HB ILE 56 - HN SER 82 20.50 +/- 1.07 0.001% * 0.3903% (0.87 0.02 0.02) = 0.000% HB3 ASP- 105 - HN SER 82 22.11 +/- 0.41 0.000% * 0.3439% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN SER 82 23.52 +/- 1.06 0.000% * 0.3267% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN SER 82 26.59 +/- 0.56 0.000% * 0.3267% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN SER 82 29.56 +/- 1.08 0.000% * 0.2911% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN SER 82 26.03 +/- 0.58 0.000% * 0.1002% (0.22 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 798 (0.61, 8.64, 114.33 ppm): 7 chemical-shift based assignments, quality = 0.92, support = 4.2, residual support = 19.3: QG1 VAL 83 - HN SER 82 4.50 +/- 0.57 64.634% * 81.8667% (0.95 4.52 21.39) = 90.057% kept QD2 LEU 80 - HN SER 82 5.16 +/- 1.17 34.005% * 17.1756% (0.69 1.31 0.13) = 9.940% kept QG2 ILE 89 - HN SER 82 8.37 +/- 0.17 1.174% * 0.1306% (0.34 0.02 0.02) = 0.003% QD1 LEU 73 - HN SER 82 11.57 +/- 0.64 0.163% * 0.1181% (0.31 0.02 0.02) = 0.000% QD1 LEU 104 - HN SER 82 20.11 +/- 0.69 0.006% * 0.3433% (0.90 0.02 0.02) = 0.000% QD2 LEU 115 - HN SER 82 19.99 +/- 0.87 0.006% * 0.2476% (0.65 0.02 0.02) = 0.000% QD1 LEU 63 - HN SER 82 18.25 +/- 0.89 0.011% * 0.1181% (0.31 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.02 A, kept. Peak 799 (1.87, 7.29, 121.74 ppm): 13 chemical-shift based assignments, quality = 0.965, support = 5.22, residual support = 100.0: O QB LYS+ 81 - HN LYS+ 81 2.45 +/- 0.13 99.928% * 96.8064% (0.97 5.22 100.00) = 100.000% kept HB3 GLN 90 - HN LYS+ 81 9.64 +/- 2.19 0.064% * 0.3546% (0.92 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 81 15.50 +/- 0.41 0.002% * 0.3766% (0.98 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 81 15.12 +/- 0.59 0.002% * 0.2021% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 81 15.14 +/- 1.18 0.002% * 0.1442% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 81 18.79 +/- 0.58 0.001% * 0.3333% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 81 19.42 +/- 1.09 0.000% * 0.3333% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 81 19.86 +/- 0.54 0.000% * 0.2639% (0.69 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 81 21.72 +/- 1.19 0.000% * 0.2790% (0.73 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 81 22.68 +/- 0.42 0.000% * 0.2936% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 81 27.63 +/- 0.49 0.000% * 0.2790% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 81 29.34 +/- 0.93 0.000% * 0.2485% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 81 24.82 +/- 0.62 0.000% * 0.0855% (0.22 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 800 (1.55, 7.29, 121.74 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 4.99, residual support = 100.0: QG LYS+ 81 - HN LYS+ 81 2.20 +/- 0.24 99.998% * 98.7836% (0.97 4.99 100.00) = 100.000% kept HD3 LYS+ 74 - HN LYS+ 81 14.06 +/- 0.55 0.002% * 0.1400% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 106 - HN LYS+ 81 18.81 +/- 0.87 0.000% * 0.3788% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 81 20.85 +/- 0.76 0.000% * 0.3882% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LYS+ 81 22.59 +/- 0.56 0.000% * 0.1267% (0.31 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 81 23.21 +/- 0.47 0.000% * 0.0914% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN LYS+ 81 27.13 +/- 0.90 0.000% * 0.0914% (0.22 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 801 (0.58, 7.29, 121.74 ppm): 9 chemical-shift based assignments, quality = 0.405, support = 5.29, residual support = 32.4: QD2 LEU 80 - HN LYS+ 81 4.83 +/- 0.75 37.747% * 75.5415% (0.53 5.28 32.37) = 67.324% kept QD1 LEU 80 - HN LYS+ 81 4.34 +/- 0.70 62.013% * 22.3159% (0.15 5.31 32.37) = 32.674% kept QD1 LEU 73 - HN LYS+ 81 11.52 +/- 0.60 0.136% * 0.4882% (0.90 0.02 0.02) = 0.002% QG2 VAL 41 - HN LYS+ 81 14.25 +/- 0.47 0.036% * 0.1514% (0.28 0.02 0.02) = 0.000% QD1 LEU 63 - HN LYS+ 81 17.97 +/- 0.79 0.009% * 0.4882% (0.90 0.02 0.02) = 0.000% QD2 LEU 98 - HN LYS+ 81 13.78 +/- 0.54 0.045% * 0.0840% (0.15 0.02 0.02) = 0.000% QD2 LEU 63 - HN LYS+ 81 20.08 +/- 0.51 0.005% * 0.4547% (0.84 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 81 19.44 +/- 0.93 0.006% * 0.3082% (0.57 0.02 0.02) = 0.000% QD1 LEU 104 - HN LYS+ 81 20.86 +/- 0.71 0.004% * 0.1680% (0.31 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 802 (2.91, 8.02, 121.50 ppm): 7 chemical-shift based assignments, quality = 0.569, support = 3.22, residual support = 12.2: HB2 ASP- 78 - HN GLU- 79 3.14 +/- 0.34 48.584% * 68.1111% (0.60 3.79 16.05) = 67.411% kept HB2 ASP- 76 - HN GLU- 79 3.09 +/- 0.30 51.395% * 31.1271% (0.51 2.03 4.22) = 32.589% kept HB2 ASP- 86 - HN GLU- 79 11.96 +/- 0.44 0.017% * 0.0496% (0.08 0.02 0.02) = 0.000% HB2 ASN 28 - HN GLU- 79 15.88 +/- 0.27 0.003% * 0.1508% (0.25 0.02 0.02) = 0.000% QE LYS+ 33 - HN GLU- 79 20.12 +/- 1.55 0.001% * 0.1930% (0.32 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 79 20.25 +/- 1.03 0.001% * 0.1020% (0.17 0.02 0.02) = 0.000% HB2 ASN 69 - HN GLU- 79 27.02 +/- 0.44 0.000% * 0.2664% (0.44 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 804 (2.34, 8.02, 121.50 ppm): 7 chemical-shift based assignments, quality = 0.0941, support = 4.06, residual support = 54.8: O HB2 GLU- 79 - HN GLU- 79 2.44 +/- 0.18 99.993% * 92.2932% (0.09 4.06 54.78) = 100.000% kept HG2 PRO 52 - HN GLU- 79 13.24 +/- 0.80 0.005% * 1.3218% (0.27 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 79 15.74 +/- 0.46 0.002% * 1.9073% (0.39 0.02 0.02) = 0.000% HB2 PRO 58 - HN GLU- 79 20.95 +/- 0.88 0.000% * 2.3608% (0.49 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLU- 79 20.73 +/- 0.38 0.000% * 1.0057% (0.21 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLU- 79 24.77 +/- 0.61 0.000% * 0.6564% (0.14 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLU- 79 26.23 +/- 0.44 0.000% * 0.4549% (0.09 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 805 (2.15, 8.02, 121.50 ppm): 6 chemical-shift based assignments, quality = 0.588, support = 3.9, residual support = 54.8: O HB3 GLU- 79 - HN GLU- 79 3.18 +/- 0.34 99.789% * 98.2150% (0.59 3.90 54.78) = 99.999% kept HB2 GLN 90 - HN GLU- 79 9.86 +/- 1.97 0.200% * 0.3989% (0.47 0.02 0.02) = 0.001% HB3 GLU- 29 - HN GLU- 79 17.59 +/- 0.45 0.004% * 0.4818% (0.56 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 79 16.56 +/- 0.41 0.006% * 0.2955% (0.35 0.02 0.02) = 0.000% QB GLU- 36 - HN GLU- 79 22.92 +/- 0.36 0.001% * 0.5173% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 79 28.62 +/- 0.26 0.000% * 0.0914% (0.11 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.10 A, kept. Peak 819 (2.79, 8.52, 119.25 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 3.95, residual support = 37.8: O HB3 ASP- 78 - HN ASP- 78 2.25 +/- 0.22 99.900% * 97.1557% (0.49 3.95 37.78) = 99.999% kept QB CYS 50 - HN ASP- 78 8.06 +/- 0.40 0.056% * 0.9752% (0.97 0.02 0.02) = 0.001% QE LYS+ 74 - HN ASP- 78 9.49 +/- 1.35 0.043% * 0.9905% (0.98 0.02 0.02) = 0.000% HB2 PHE 72 - HN ASP- 78 17.19 +/- 0.67 0.001% * 0.2250% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ASP- 78 28.00 +/- 0.35 0.000% * 0.6537% (0.65 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 820 (2.91, 8.52, 119.25 ppm): 7 chemical-shift based assignments, quality = 0.959, support = 5.02, residual support = 32.9: O HB2 ASP- 78 - HN ASP- 78 2.80 +/- 0.25 83.799% * 52.1914% (0.98 4.97 37.78) = 85.082% kept HB2 ASP- 76 - HN ASP- 78 3.83 +/- 0.32 16.190% * 47.3641% (0.84 5.30 4.86) = 14.918% kept HB2 ASP- 86 - HN ASP- 78 13.07 +/- 0.33 0.009% * 0.0290% (0.14 0.02 0.02) = 0.000% HB2 ASN 28 - HN ASP- 78 17.92 +/- 0.34 0.001% * 0.0880% (0.41 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 78 21.39 +/- 1.52 0.000% * 0.1126% (0.53 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 78 19.86 +/- 1.00 0.001% * 0.0595% (0.28 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 78 27.64 +/- 0.39 0.000% * 0.1554% (0.73 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 821 (3.59, 8.52, 119.25 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.75, residual support = 29.1: O HA THR 77 - HN ASP- 78 3.49 +/- 0.02 99.863% * 99.6722% (0.92 4.75 29.08) = 100.000% kept HD2 PRO 93 - HN ASP- 78 11.46 +/- 0.67 0.086% * 0.1133% (0.25 0.02 0.02) = 0.000% HB2 TRP 27 - HN ASP- 78 12.53 +/- 0.33 0.047% * 0.1133% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HN ASP- 78 19.76 +/- 0.46 0.003% * 0.1012% (0.22 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 822 (5.01, 8.52, 119.25 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.02, residual support = 4.86: HA ASP- 76 - HN ASP- 78 3.60 +/- 0.06 99.999% * 99.7131% (0.95 3.02 4.86) = 100.000% kept HA LEU 67 - HN ASP- 78 25.07 +/- 1.13 0.001% * 0.2869% (0.41 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 823 (3.58, 9.27, 119.07 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.01, residual support = 37.7: O HA THR 77 - HN THR 77 2.76 +/- 0.01 99.910% * 99.4271% (0.98 4.01 37.69) = 100.000% kept HD2 PRO 93 - HN THR 77 9.23 +/- 0.51 0.076% * 0.2864% (0.57 0.02 0.02) = 0.000% HB2 TRP 27 - HN THR 77 12.14 +/- 0.42 0.014% * 0.2864% (0.57 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 824 (2.90, 9.27, 119.07 ppm): 6 chemical-shift based assignments, quality = 0.962, support = 4.05, residual support = 14.3: HB2 ASP- 76 - HN THR 77 4.48 +/- 0.12 75.440% * 63.7171% (1.00 4.23 11.65) = 84.556% kept HB2 ASP- 78 - HN THR 77 5.46 +/- 0.32 24.521% * 35.8032% (0.76 3.10 29.08) = 15.444% kept HB2 ASN 28 - HN THR 77 17.59 +/- 0.41 0.021% * 0.0529% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HN THR 77 20.34 +/- 1.51 0.010% * 0.0753% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN THR 77 25.61 +/- 0.42 0.002% * 0.2916% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HN THR 77 21.97 +/- 0.91 0.006% * 0.0598% (0.20 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 825 (2.24, 9.27, 119.07 ppm): 11 chemical-shift based assignments, quality = 0.566, support = 3.64, residual support = 11.6: HB3 ASP- 76 - HN THR 77 3.83 +/- 0.34 90.998% * 95.2549% (0.57 3.64 11.65) = 99.952% kept HG3 MET 92 - HN THR 77 9.15 +/- 1.93 2.278% * 0.9250% (1.00 0.02 0.02) = 0.024% QG GLN 90 - HN THR 77 7.23 +/- 2.13 6.283% * 0.3155% (0.34 0.02 0.02) = 0.023% HB2 ASP- 44 - HN THR 77 9.89 +/- 0.49 0.370% * 0.1831% (0.20 0.02 0.02) = 0.001% HB2 GLU- 29 - HN THR 77 17.90 +/- 0.65 0.010% * 0.9067% (0.98 0.02 0.02) = 0.000% HB3 PHE 72 - HN THR 77 15.09 +/- 0.81 0.029% * 0.2572% (0.28 0.02 0.02) = 0.000% HG12 ILE 119 - HN THR 77 17.57 +/- 0.48 0.012% * 0.6354% (0.69 0.02 0.02) = 0.000% HB2 ASP- 105 - HN THR 77 19.00 +/- 0.38 0.007% * 0.7407% (0.80 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 77 19.54 +/- 1.43 0.007% * 0.2059% (0.22 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 77 19.60 +/- 1.33 0.006% * 0.1252% (0.14 0.02 0.02) = 0.000% HG2 GLU- 100 - HN THR 77 26.19 +/- 0.46 0.001% * 0.4503% (0.49 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.03 A, kept. Peak 826 (1.32, 9.27, 119.07 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 4.01, residual support = 37.7: QG2 THR 77 - HN THR 77 2.12 +/- 0.12 99.900% * 96.0786% (0.61 4.01 37.69) = 100.000% kept HB3 LEU 80 - HN THR 77 7.19 +/- 0.75 0.077% * 0.3248% (0.41 0.02 0.02) = 0.000% QB ALA 88 - HN THR 77 11.35 +/- 0.57 0.005% * 0.7474% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HN THR 77 9.12 +/- 0.50 0.018% * 0.1759% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 77 17.46 +/- 0.72 0.000% * 0.5111% (0.65 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 77 16.58 +/- 0.45 0.000% * 0.2439% (0.31 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 77 18.25 +/- 0.58 0.000% * 0.4473% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 77 24.25 +/- 0.50 0.000% * 0.7086% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 77 27.93 +/- 0.46 0.000% * 0.7625% (0.97 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 827 (0.38, 9.27, 119.07 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 1.22, residual support = 2.44: QB ALA 47 - HN THR 77 4.34 +/- 0.21 99.636% * 97.1215% (0.90 1.22 2.44) = 99.996% kept QG1 VAL 42 - HN THR 77 11.86 +/- 0.32 0.249% * 1.4189% (0.80 0.02 0.02) = 0.004% QB ALA 64 - HN THR 77 13.99 +/- 0.44 0.093% * 0.6651% (0.38 0.02 0.02) = 0.001% HG2 LYS+ 112 - HN THR 77 18.09 +/- 1.31 0.022% * 0.7945% (0.45 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.22 A, kept. Peak 828 (3.72, 8.53, 128.95 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.27, residual support = 83.9: O HA VAL 75 - HN VAL 75 2.93 +/- 0.01 99.931% * 99.4060% (0.97 5.27 83.93) = 100.000% kept HD3 PRO 58 - HN VAL 75 12.21 +/- 0.49 0.020% * 0.3833% (0.98 0.02 0.02) = 0.000% HA ALA 61 - HN VAL 75 10.64 +/- 0.61 0.047% * 0.1334% (0.34 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 75 18.48 +/- 1.17 0.002% * 0.0774% (0.20 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 829 (2.28, 8.53, 128.95 ppm): 9 chemical-shift based assignments, quality = 0.858, support = 0.0199, residual support = 0.0199: HB2 ASP- 44 - HN VAL 75 4.77 +/- 0.49 94.948% * 15.2502% (0.87 0.02 0.02) = 96.063% kept HB3 PHE 72 - HN VAL 75 9.24 +/- 0.60 2.286% * 13.4358% (0.76 0.02 0.02) = 2.038% kept QG GLN 90 - HN VAL 75 10.35 +/- 1.42 1.702% * 12.0764% (0.69 0.02 0.02) = 1.363% kept QG GLU- 15 - HN VAL 75 14.53 +/- 1.47 0.175% * 16.6308% (0.95 0.02 0.02) = 0.193% QG GLU- 14 - HN VAL 75 15.08 +/- 1.35 0.141% * 14.6848% (0.84 0.02 0.02) = 0.138% HG2 MET 92 - HN VAL 75 12.23 +/- 1.64 0.523% * 3.0790% (0.18 0.02 0.02) = 0.107% HG12 ILE 119 - HN VAL 75 13.68 +/- 0.50 0.198% * 5.9970% (0.34 0.02 0.02) = 0.079% QB MET 11 - HN VAL 75 22.26 +/- 3.12 0.016% * 15.7671% (0.90 0.02 0.02) = 0.017% HG3 GLU- 36 - HN VAL 75 22.23 +/- 0.63 0.011% * 3.0790% (0.18 0.02 0.02) = 0.002% Distance limit 4.35 A violated in 10 structures by 0.45 A, eliminated. Peak unassigned. Peak 830 (1.43, 8.53, 128.95 ppm): 14 chemical-shift based assignments, quality = 0.208, support = 4.34, residual support = 31.6: HB3 LYS+ 74 - HN VAL 75 4.00 +/- 0.15 92.954% * 42.9593% (0.20 4.40 32.18) = 98.096% kept HG LEU 73 - HN VAL 75 8.00 +/- 0.20 1.483% * 49.8020% (0.76 1.32 0.35) = 1.814% kept HG LEU 80 - HN VAL 75 7.75 +/- 1.05 2.326% * 0.8563% (0.87 0.02 0.33) = 0.049% HB2 LEU 80 - HN VAL 75 8.12 +/- 1.04 2.002% * 0.3367% (0.34 0.02 0.33) = 0.017% QB ALA 61 - HN VAL 75 9.46 +/- 0.56 0.599% * 0.9676% (0.98 0.02 0.02) = 0.014% QB ALA 110 - HN VAL 75 10.78 +/- 0.49 0.260% * 0.8246% (0.84 0.02 0.02) = 0.005% HG12 ILE 19 - HN VAL 75 11.23 +/- 0.16 0.195% * 0.7544% (0.76 0.02 0.02) = 0.004% HB3 LEU 67 - HN VAL 75 15.86 +/- 0.92 0.025% * 0.9850% (1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HN VAL 75 16.05 +/- 0.85 0.024% * 0.9113% (0.92 0.02 0.02) = 0.001% HB3 LEU 115 - HN VAL 75 13.31 +/- 0.66 0.073% * 0.2745% (0.28 0.02 0.02) = 0.000% HG LEU 40 - HN VAL 75 15.65 +/- 1.22 0.030% * 0.2745% (0.28 0.02 0.02) = 0.000% HG LEU 67 - HN VAL 75 16.95 +/- 0.80 0.017% * 0.1954% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN VAL 75 21.03 +/- 0.69 0.005% * 0.6386% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 75 19.24 +/- 1.34 0.008% * 0.2198% (0.22 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.01 A, kept. Peak 831 (1.26, 8.53, 128.95 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 5.68, residual support = 32.2: HG2 LYS+ 74 - HN VAL 75 2.80 +/- 0.69 98.941% * 95.2236% (0.45 5.68 32.18) = 99.993% kept QG2 ILE 56 - HN VAL 75 7.65 +/- 0.85 0.748% * 0.6483% (0.87 0.02 0.02) = 0.005% QB ALA 91 - HN VAL 75 11.00 +/- 0.43 0.073% * 0.7213% (0.97 0.02 0.02) = 0.001% HG13 ILE 19 - HN VAL 75 10.93 +/- 0.16 0.064% * 0.5134% (0.69 0.02 0.02) = 0.000% QG2 THR 23 - HN VAL 75 10.32 +/- 0.42 0.090% * 0.2550% (0.34 0.02 0.02) = 0.000% QB ALA 34 - HN VAL 75 12.59 +/- 0.29 0.030% * 0.5134% (0.69 0.02 0.02) = 0.000% QG2 THR 39 - HN VAL 75 13.91 +/- 0.49 0.016% * 0.7213% (0.97 0.02 0.02) = 0.000% HG LEU 71 - HN VAL 75 11.95 +/- 0.82 0.036% * 0.3073% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN VAL 75 19.48 +/- 0.79 0.002% * 0.3638% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN VAL 75 23.45 +/- 0.45 0.001% * 0.7326% (0.98 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.01 A, kept. Peak 832 (1.00, 8.53, 128.95 ppm): 6 chemical-shift based assignments, quality = 0.928, support = 4.55, residual support = 81.9: O HB VAL 75 - HN VAL 75 2.55 +/- 0.10 94.625% * 58.0069% (0.95 4.48 83.93) = 96.129% kept HG3 LYS+ 74 - HN VAL 75 4.24 +/- 0.43 5.346% * 41.3509% (0.49 6.21 32.18) = 3.871% kept QD2 LEU 40 - HN VAL 75 13.01 +/- 0.62 0.006% * 0.2092% (0.76 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 75 12.98 +/- 0.71 0.006% * 0.1988% (0.73 0.02 0.02) = 0.000% QD1 ILE 119 - HN VAL 75 11.49 +/- 0.77 0.013% * 0.0682% (0.25 0.02 0.02) = 0.000% QG2 ILE 103 - HN VAL 75 13.51 +/- 0.40 0.004% * 0.1660% (0.61 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 833 (0.76, 8.53, 128.95 ppm): 9 chemical-shift based assignments, quality = 0.618, support = 0.649, residual support = 1.53: QG2 THR 46 - HN VAL 75 3.87 +/- 0.52 85.314% * 21.9890% (0.69 0.32 1.91) = 75.690% kept QD2 LEU 73 - HN VAL 75 6.31 +/- 1.00 8.484% * 69.8353% (0.41 1.70 0.35) = 23.905% kept QG1 VAL 43 - HN VAL 75 7.04 +/- 0.41 2.771% * 1.9285% (0.97 0.02 0.02) = 0.216% QG2 VAL 18 - HN VAL 75 7.29 +/- 0.80 2.462% * 1.6001% (0.80 0.02 0.02) = 0.159% QD1 ILE 19 - HN VAL 75 9.28 +/- 0.44 0.513% * 0.6816% (0.34 0.02 0.02) = 0.014% QG1 VAL 41 - HN VAL 75 12.43 +/- 0.39 0.089% * 1.9938% (1.00 0.02 0.02) = 0.007% HG LEU 31 - HN VAL 75 11.94 +/- 0.54 0.120% * 1.1313% (0.57 0.02 0.02) = 0.005% QD1 ILE 56 - HN VAL 75 10.77 +/- 0.50 0.229% * 0.3955% (0.20 0.02 0.02) = 0.004% QD2 LEU 104 - HN VAL 75 16.15 +/- 0.24 0.018% * 0.4449% (0.22 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.04 A, kept. Peak 834 (0.45, 8.53, 128.95 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.27, residual support = 83.9: QG1 VAL 75 - HN VAL 75 3.68 +/- 0.13 99.869% * 99.6867% (0.92 5.27 83.93) = 100.000% kept QD1 LEU 115 - HN VAL 75 11.67 +/- 1.40 0.131% * 0.3133% (0.76 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 835 (0.11, 8.53, 128.95 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 5.02, residual support = 83.9: QG2 VAL 75 - HN VAL 75 3.08 +/- 0.30 98.413% * 99.5193% (0.49 5.02 83.93) = 99.997% kept QD1 ILE 89 - HN VAL 75 6.41 +/- 0.29 1.380% * 0.2030% (0.25 0.02 0.02) = 0.003% QG2 VAL 42 - HN VAL 75 9.60 +/- 0.89 0.207% * 0.2777% (0.34 0.02 0.02) = 0.001% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 836 (1.41, 8.48, 121.30 ppm): 14 chemical-shift based assignments, quality = 0.638, support = 4.48, residual support = 162.4: O HB3 LYS+ 74 - HN LYS+ 74 2.75 +/- 0.22 59.142% * 82.0305% (0.71 4.36 178.27) = 88.497% kept HB3 LEU 73 - HN LYS+ 74 2.94 +/- 0.21 40.345% * 15.6275% (0.11 5.37 40.72) = 11.501% kept HG12 ILE 19 - HN LYS+ 74 6.81 +/- 0.17 0.265% * 0.2287% (0.43 0.02 8.47) = 0.001% HG LEU 80 - HN LYS+ 74 8.91 +/- 0.97 0.073% * 0.1836% (0.34 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 74 9.94 +/- 0.92 0.033% * 0.3640% (0.68 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 74 8.85 +/- 0.50 0.058% * 0.1164% (0.22 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 74 8.92 +/- 0.52 0.054% * 0.0746% (0.14 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 74 12.58 +/- 0.35 0.007% * 0.3271% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 74 13.67 +/- 0.55 0.004% * 0.1984% (0.37 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 74 15.33 +/- 1.90 0.003% * 0.2287% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 74 13.52 +/- 0.99 0.005% * 0.0940% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 74 12.94 +/- 1.07 0.006% * 0.0746% (0.14 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 74 13.53 +/- 1.03 0.005% * 0.0746% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 74 19.93 +/- 1.73 0.000% * 0.3771% (0.71 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 837 (0.80, 8.48, 121.30 ppm): 5 chemical-shift based assignments, quality = 0.197, support = 5.7, residual support = 40.7: QD2 LEU 73 - HN LYS+ 74 4.07 +/- 0.14 99.512% * 97.2299% (0.20 5.70 40.72) = 99.998% kept HG LEU 31 - HN LYS+ 74 10.58 +/- 0.58 0.349% * 0.2148% (0.12 0.02 0.02) = 0.001% QD1 ILE 56 - HN LYS+ 74 12.72 +/- 0.57 0.109% * 0.6453% (0.37 0.02 0.02) = 0.001% QD2 LEU 123 - HN LYS+ 74 16.74 +/- 1.00 0.023% * 0.6944% (0.40 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LYS+ 74 20.56 +/- 0.98 0.006% * 1.2156% (0.70 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 3 structures by 0.42 A, kept. Peak 838 (1.70, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.636, support = 5.56, residual support = 40.7: HB2 LEU 73 - HN LYS+ 74 2.99 +/- 0.43 99.924% * 97.9057% (0.64 5.56 40.72) = 100.000% kept QG1 ILE 56 - HN LYS+ 74 12.20 +/- 0.68 0.033% * 0.2225% (0.40 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 74 15.25 +/- 1.13 0.009% * 0.3004% (0.54 0.02 0.02) = 0.000% QD LYS+ 106 - HN LYS+ 74 15.87 +/- 0.64 0.007% * 0.3895% (0.70 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 74 13.98 +/- 0.98 0.016% * 0.1341% (0.24 0.02 0.02) = 0.000% QD LYS+ 99 - HN LYS+ 74 17.15 +/- 0.53 0.004% * 0.3921% (0.71 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LYS+ 74 17.62 +/- 0.72 0.003% * 0.1762% (0.32 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 74 22.46 +/- 0.46 0.001% * 0.2542% (0.46 0.02 0.02) = 0.000% HB2 LEU 123 - HN LYS+ 74 20.80 +/- 0.85 0.001% * 0.1475% (0.27 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 74 19.65 +/- 0.82 0.002% * 0.0778% (0.14 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 839 (1.82, 8.48, 121.30 ppm): 9 chemical-shift based assignments, quality = 0.465, support = 0.02, residual support = 0.02: HB2 LEU 71 - HN LYS+ 74 9.35 +/- 0.28 60.021% * 5.8297% (0.27 0.02 0.02) = 41.923% kept HB VAL 41 - HN LYS+ 74 12.00 +/- 0.65 13.962% * 15.4986% (0.71 0.02 0.02) = 25.926% kept QB LYS+ 66 - HN LYS+ 74 14.14 +/- 0.38 5.113% * 14.9905% (0.68 0.02 0.02) = 9.183% kept QB LYS+ 65 - HN LYS+ 74 12.55 +/- 0.38 10.537% * 6.3858% (0.29 0.02 0.02) = 8.062% kept HG2 PRO 93 - HN LYS+ 74 14.49 +/- 0.92 4.771% * 11.8708% (0.54 0.02 0.02) = 6.786% kept HG12 ILE 103 - HN LYS+ 74 16.09 +/- 0.67 2.368% * 14.6936% (0.67 0.02 0.02) = 4.169% kept HB3 PRO 52 - HN LYS+ 74 17.76 +/- 0.59 1.306% * 11.2793% (0.51 0.02 0.02) = 1.765% kept HG LEU 123 - HN LYS+ 74 19.29 +/- 1.01 0.817% * 11.2793% (0.51 0.02 0.02) = 1.104% kept QB LYS+ 102 - HN LYS+ 74 18.26 +/- 0.58 1.104% * 8.1723% (0.37 0.02 0.02) = 1.081% kept Distance limit 4.35 A violated in 20 structures by 4.24 A, eliminated. Peak unassigned. Peak 840 (2.28, 8.95, 120.59 ppm): 9 chemical-shift based assignments, quality = 0.785, support = 4.48, residual support = 33.1: HB3 PHE 72 - HN LEU 73 3.84 +/- 0.35 62.290% * 69.2188% (0.76 5.12 39.53) = 79.872% kept HB2 ASP- 44 - HN LEU 73 4.25 +/- 0.44 37.018% * 29.3463% (0.87 1.91 7.55) = 20.124% kept QG GLU- 15 - HN LEU 73 9.87 +/- 1.78 0.443% * 0.3346% (0.95 0.02 0.02) = 0.003% QG GLU- 14 - HN LEU 73 12.01 +/- 1.15 0.081% * 0.2955% (0.84 0.02 0.02) = 0.000% HG12 ILE 119 - HN LEU 73 11.02 +/- 0.64 0.122% * 0.1207% (0.34 0.02 0.02) = 0.000% QG GLN 90 - HN LEU 73 14.65 +/- 0.85 0.023% * 0.2430% (0.69 0.02 0.02) = 0.000% QB MET 11 - HN LEU 73 19.02 +/- 2.58 0.007% * 0.3172% (0.90 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 73 17.23 +/- 1.13 0.008% * 0.0620% (0.18 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 73 17.38 +/- 0.91 0.008% * 0.0620% (0.18 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 841 (1.69, 8.95, 120.59 ppm): 11 chemical-shift based assignments, quality = 0.991, support = 6.11, residual support = 166.1: O HB2 LEU 73 - HN LEU 73 3.26 +/- 0.28 99.801% * 97.9932% (0.99 6.11 166.09) = 100.000% kept QD LYS+ 106 - HN LEU 73 13.38 +/- 0.62 0.024% * 0.2903% (0.90 0.02 0.02) = 0.000% QD LYS+ 99 - HN LEU 73 13.33 +/- 0.56 0.024% * 0.2807% (0.87 0.02 0.02) = 0.000% QG1 ILE 56 - HN LEU 73 11.03 +/- 0.61 0.081% * 0.0807% (0.25 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 73 14.34 +/- 0.91 0.017% * 0.2223% (0.69 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 73 15.57 +/- 0.62 0.010% * 0.3208% (0.99 0.02 0.02) = 0.000% HB2 LEU 123 - HN LEU 73 16.97 +/- 0.94 0.006% * 0.2350% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LEU 73 13.46 +/- 0.75 0.023% * 0.0567% (0.18 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 73 16.60 +/- 0.77 0.006% * 0.1575% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 73 20.76 +/- 0.49 0.002% * 0.3062% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 73 16.64 +/- 0.38 0.006% * 0.0567% (0.18 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 842 (1.40, 8.95, 120.59 ppm): 15 chemical-shift based assignments, quality = 0.445, support = 5.45, residual support = 127.2: O HB3 LEU 73 - HN LEU 73 3.84 +/- 0.04 66.774% * 35.1303% (0.41 6.14 166.09) = 75.338% kept HB VAL 42 - HN LEU 73 4.54 +/- 0.53 28.137% * 22.9658% (0.49 3.39 2.41) = 20.754% kept HB3 LYS+ 74 - HN LEU 73 6.47 +/- 0.23 3.021% * 40.2043% (0.87 3.33 40.72) = 3.901% kept HG12 ILE 19 - HN LEU 73 7.51 +/- 0.40 1.240% * 0.0775% (0.28 0.02 4.72) = 0.003% QB LEU 98 - HN LEU 73 9.44 +/- 0.47 0.306% * 0.2779% (1.00 0.02 0.02) = 0.003% HB2 LEU 80 - HN LEU 73 11.85 +/- 0.80 0.084% * 0.1913% (0.69 0.02 0.02) = 0.001% HG3 LYS+ 33 - HN LEU 73 11.66 +/- 0.65 0.094% * 0.1577% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 73 11.74 +/- 0.97 0.096% * 0.1356% (0.49 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 73 11.16 +/- 0.90 0.126% * 0.0551% (0.20 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 73 15.66 +/- 1.75 0.021% * 0.2571% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 73 15.94 +/- 1.89 0.017% * 0.2327% (0.84 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 73 13.30 +/- 0.45 0.040% * 0.0620% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 73 13.72 +/- 0.37 0.032% * 0.0620% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 73 17.84 +/- 1.19 0.007% * 0.1045% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 73 19.15 +/- 0.55 0.004% * 0.0860% (0.31 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.12 A, kept. Peak 843 (0.78, 8.95, 120.59 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 7.85, residual support = 166.1: QD2 LEU 73 - HN LEU 73 2.31 +/- 0.71 93.780% * 99.1784% (0.98 7.85 166.09) = 99.994% kept QG1 VAL 43 - HN LEU 73 4.99 +/- 0.46 4.062% * 0.0967% (0.38 0.02 8.25) = 0.004% QG2 VAL 18 - HN LEU 73 5.18 +/- 0.54 1.895% * 0.0510% (0.20 0.02 0.02) = 0.001% HG LEU 31 - HN LEU 73 9.14 +/- 0.85 0.104% * 0.2572% (1.00 0.02 1.30) = 0.000% QG1 VAL 41 - HN LEU 73 8.40 +/- 0.42 0.138% * 0.1459% (0.57 0.02 0.02) = 0.000% QD1 ILE 56 - HN LEU 73 11.57 +/- 0.43 0.018% * 0.2064% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 73 16.50 +/- 0.99 0.002% * 0.0643% (0.25 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 844 (0.57, 8.95, 120.59 ppm): 8 chemical-shift based assignments, quality = 0.566, support = 6.11, residual support = 166.0: QD1 LEU 73 - HN LEU 73 4.11 +/- 0.08 82.205% * 98.0348% (0.57 6.11 166.09) = 99.930% kept QG2 VAL 41 - HN LEU 73 6.36 +/- 0.52 7.232% * 0.3438% (0.61 0.02 0.02) = 0.031% QD1 LEU 63 - HN LEU 73 6.93 +/- 0.78 4.388% * 0.3209% (0.57 0.02 0.02) = 0.017% QD2 LEU 98 - HN LEU 73 7.31 +/- 0.93 3.388% * 0.2330% (0.41 0.02 0.02) = 0.010% QD2 LEU 63 - HN LEU 73 8.41 +/- 0.57 1.204% * 0.5668% (1.00 0.02 0.02) = 0.008% QD1 LEU 80 - HN LEU 73 10.02 +/- 1.58 0.698% * 0.2330% (0.41 0.02 0.02) = 0.002% QD2 LEU 80 - HN LEU 73 9.38 +/- 0.76 0.664% * 0.1262% (0.22 0.02 0.02) = 0.001% QD2 LEU 115 - HN LEU 73 11.23 +/- 0.77 0.220% * 0.1413% (0.25 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.03 A, kept. Peak 845 (0.39, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.512, support = 1.5, residual support = 1.93: QG1 VAL 42 - HN LEU 73 3.77 +/- 0.58 87.899% * 31.4874% (0.45 1.39 2.41) = 77.250% kept QB ALA 64 - HN LEU 73 5.49 +/- 0.27 12.028% * 67.7653% (0.73 1.85 0.29) = 22.749% kept QB ALA 47 - HN LEU 73 13.07 +/- 0.27 0.062% * 0.5707% (0.57 0.02 0.02) = 0.001% HG2 LYS+ 112 - HN LEU 73 17.44 +/- 1.01 0.012% * 0.1765% (0.18 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.01 A, kept. Peak 846 (0.07, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.248, support = 2.05, residual support = 8.2: QG2 VAL 43 - HN LEU 73 4.36 +/- 0.32 85.998% * 92.1926% (0.25 2.06 8.25) = 99.428% kept QD2 LEU 31 - HN LEU 73 6.51 +/- 0.75 10.748% * 3.5904% (1.00 0.02 1.30) = 0.484% QG2 VAL 83 - HN LEU 73 8.44 +/- 0.39 1.776% * 2.6072% (0.73 0.02 0.02) = 0.058% QD1 ILE 89 - HN LEU 73 8.65 +/- 0.27 1.478% * 1.6097% (0.45 0.02 0.02) = 0.030% Distance limit 4.36 A violated in 0 structures by 0.14 A, kept. Peak 847 (2.84, 9.36, 127.59 ppm): 4 chemical-shift based assignments, quality = 0.547, support = 4.94, residual support = 83.9: O HB2 PHE 72 - HN PHE 72 3.05 +/- 0.57 95.179% * 49.8901% (0.53 5.05 85.92) = 95.310% kept HA ALA 64 - HN PHE 72 5.43 +/- 0.42 4.676% * 49.9776% (0.97 2.76 42.25) = 4.690% kept HB3 ASN 69 - HN PHE 72 9.91 +/- 0.41 0.127% * 0.0580% (0.15 0.02 0.02) = 0.000% HB3 ASN 35 - HN PHE 72 13.77 +/- 0.73 0.019% * 0.0744% (0.20 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.01 A, kept. Peak 848 (2.28, 9.36, 127.59 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.28, residual support = 85.9: O HB3 PHE 72 - HN PHE 72 3.15 +/- 0.56 95.707% * 97.6162% (0.76 5.28 85.92) = 99.980% kept QG GLU- 15 - HN PHE 72 6.55 +/- 1.98 3.428% * 0.4580% (0.95 0.02 0.02) = 0.017% HB2 ASP- 44 - HN PHE 72 8.04 +/- 0.48 0.579% * 0.4200% (0.87 0.02 0.02) = 0.003% QG GLU- 14 - HN PHE 72 9.80 +/- 1.22 0.212% * 0.4044% (0.84 0.02 0.02) = 0.001% HG12 ILE 119 - HN PHE 72 12.13 +/- 0.59 0.046% * 0.1651% (0.34 0.02 0.02) = 0.000% QB MET 11 - HN PHE 72 16.49 +/- 2.36 0.010% * 0.4342% (0.90 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 72 18.34 +/- 0.82 0.003% * 0.3326% (0.69 0.02 0.02) = 0.000% HG3 GLU- 36 - HN PHE 72 14.95 +/- 1.28 0.012% * 0.0848% (0.18 0.02 0.02) = 0.000% HG2 MET 92 - HN PHE 72 21.29 +/- 1.12 0.002% * 0.0848% (0.18 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 849 (1.24, 9.36, 127.59 ppm): 10 chemical-shift based assignments, quality = 0.987, support = 3.91, residual support = 19.5: HG LEU 71 - HN PHE 72 4.24 +/- 0.76 71.942% * 93.7701% (0.99 3.95 19.70) = 98.815% kept QG2 THR 39 - HN PHE 72 5.65 +/- 0.59 20.000% * 3.8634% (0.65 0.25 0.02) = 1.132% kept HG13 ILE 19 - HN PHE 72 6.58 +/- 0.49 7.266% * 0.4531% (0.95 0.02 0.02) = 0.048% HG2 LYS+ 74 - HN PHE 72 10.61 +/- 0.83 0.463% * 0.4779% (1.00 0.02 0.02) = 0.003% HG3 LYS+ 99 - HN PHE 72 12.95 +/- 1.22 0.106% * 0.4790% (1.00 0.02 0.02) = 0.001% QG2 ILE 56 - HN PHE 72 12.29 +/- 0.98 0.142% * 0.1066% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN PHE 72 15.17 +/- 0.57 0.041% * 0.1798% (0.38 0.02 0.02) = 0.000% HG12 ILE 89 - HN PHE 72 16.60 +/- 0.24 0.023% * 0.1969% (0.41 0.02 0.02) = 0.000% QB ALA 91 - HN PHE 72 18.29 +/- 0.67 0.013% * 0.3099% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN PHE 72 22.26 +/- 0.60 0.004% * 0.1634% (0.34 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 1 structures by 0.26 A, kept. Peak 850 (0.96, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.28, residual support = 19.7: QD2 LEU 71 - HN PHE 72 2.89 +/- 0.37 95.481% * 98.6495% (0.97 5.28 19.70) = 99.994% kept QD1 LEU 67 - HN PHE 72 6.52 +/- 1.55 4.121% * 0.1195% (0.31 0.02 35.52) = 0.005% QD2 LEU 40 - HN PHE 72 8.11 +/- 0.59 0.291% * 0.1077% (0.28 0.02 0.02) = 0.000% QG2 ILE 119 - HN PHE 72 11.66 +/- 1.01 0.032% * 0.3738% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN PHE 72 10.59 +/- 0.75 0.051% * 0.2038% (0.53 0.02 0.02) = 0.000% QD1 ILE 103 - HN PHE 72 13.37 +/- 0.61 0.013% * 0.3865% (1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HN PHE 72 13.53 +/- 0.40 0.011% * 0.1592% (0.41 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 852 (2.20, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 6.23, residual support = 32.6: HB VAL 70 - HN LEU 71 3.99 +/- 0.17 98.393% * 98.9273% (0.98 6.23 32.60) = 99.997% kept QG GLN 17 - HN LEU 71 10.74 +/- 0.76 0.293% * 0.3232% (1.00 0.02 0.02) = 0.001% HB2 MET 96 - HN LEU 71 10.23 +/- 0.30 0.357% * 0.2095% (0.65 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN LEU 71 9.88 +/- 0.45 0.449% * 0.0901% (0.28 0.02 0.02) = 0.000% HG2 GLU- 100 - HN LEU 71 9.94 +/- 0.74 0.490% * 0.0721% (0.22 0.02 0.02) = 0.000% HB2 GLU- 25 - HN LEU 71 18.46 +/- 0.57 0.010% * 0.3211% (0.99 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LEU 71 19.68 +/- 0.68 0.007% * 0.0567% (0.18 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.01 A, kept. Peak 853 (1.81, 8.15, 128.27 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 6.26, residual support = 136.7: O HB2 LEU 71 - HN LEU 71 2.73 +/- 0.13 98.835% * 98.4558% (0.98 6.27 136.69) = 99.998% kept HB VAL 41 - HN LEU 71 6.24 +/- 0.56 1.053% * 0.1438% (0.45 0.02 4.00) = 0.002% QB LYS+ 66 - HN LEU 71 9.84 +/- 0.56 0.049% * 0.2074% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 71 11.50 +/- 0.17 0.018% * 0.3178% (0.99 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 71 12.04 +/- 1.08 0.016% * 0.3199% (1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 71 12.09 +/- 0.99 0.016% * 0.1687% (0.53 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 71 12.49 +/- 0.56 0.012% * 0.0990% (0.31 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 71 19.70 +/- 0.92 0.001% * 0.2876% (0.90 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 855 (1.24, 8.15, 128.27 ppm): 10 chemical-shift based assignments, quality = 0.982, support = 5.72, residual support = 133.2: HG LEU 71 - HN LEU 71 4.55 +/- 0.05 7.782% * 98.1166% (0.99 5.87 136.69) = 97.430% kept QG2 THR 39 - HN LEU 71 2.91 +/- 0.44 91.847% * 0.2181% (0.65 0.02 0.02) = 2.555% kept HG3 LYS+ 99 - HN LEU 71 8.58 +/- 1.25 0.269% * 0.3371% (1.00 0.02 0.02) = 0.012% HG13 ILE 19 - HN LEU 71 10.78 +/- 0.59 0.048% * 0.3189% (0.95 0.02 0.02) = 0.002% HG3 LYS+ 38 - HN LEU 71 11.48 +/- 0.48 0.028% * 0.1265% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN LEU 71 14.04 +/- 0.82 0.010% * 0.3363% (1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 71 13.87 +/- 0.82 0.011% * 0.0750% (0.22 0.02 0.02) = 0.000% HG12 ILE 89 - HN LEU 71 16.95 +/- 0.27 0.003% * 0.1386% (0.41 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 71 19.24 +/- 0.71 0.001% * 0.2181% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN LEU 71 22.67 +/- 0.52 0.001% * 0.1150% (0.34 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.05 A, kept. Peak 856 (0.86, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.918, support = 5.81, residual support = 77.2: QG1 VAL 70 - HN LEU 71 3.97 +/- 0.25 55.281% * 50.1863% (0.98 5.46 32.60) = 57.125% kept QD1 LEU 71 - HN LEU 71 4.16 +/- 0.28 42.304% * 49.2121% (0.84 6.28 136.69) = 42.867% kept HB3 LEU 63 - HN LEU 71 7.86 +/- 1.08 1.283% * 0.1289% (0.69 0.02 0.02) = 0.003% QG1 VAL 18 - HN LEU 71 8.66 +/- 1.04 0.678% * 0.1876% (1.00 0.02 0.02) = 0.003% QD1 LEU 123 - HN LEU 71 10.13 +/- 1.20 0.324% * 0.1567% (0.84 0.02 0.02) = 0.001% HB3 LEU 104 - HN LEU 71 11.16 +/- 0.34 0.118% * 0.0913% (0.49 0.02 0.02) = 0.000% QG1 VAL 108 - HN LEU 71 16.69 +/- 0.31 0.010% * 0.0371% (0.20 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Peak 857 (0.19, 8.15, 128.27 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 6.43, residual support = 32.6: QG2 VAL 70 - HN LEU 71 2.23 +/- 0.18 100.000% *100.0000% (0.73 6.43 32.60) = 100.000% kept Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 858 (2.19, 7.98, 124.64 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 4.63, residual support = 83.7: O HB VAL 70 - HN VAL 70 2.65 +/- 0.26 99.891% * 98.4205% (0.76 4.63 83.67) = 100.000% kept QG GLN 17 - HN VAL 70 9.44 +/- 1.14 0.075% * 0.4644% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN VAL 70 11.05 +/- 0.56 0.027% * 0.3148% (0.57 0.02 0.02) = 0.000% HB2 MET 96 - HN VAL 70 13.79 +/- 0.29 0.006% * 0.1897% (0.34 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 70 21.98 +/- 0.79 0.000% * 0.5133% (0.92 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 70 18.67 +/- 1.07 0.001% * 0.0974% (0.18 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 859 (1.44, 7.98, 124.64 ppm): 11 chemical-shift based assignments, quality = 0.839, support = 0.562, residual support = 2.37: HB3 LEU 67 - HN VAL 70 3.93 +/- 0.95 75.937% * 37.1200% (0.87 0.56 0.02) = 91.988% kept HG LEU 40 - HN VAL 70 7.18 +/- 0.84 5.925% * 35.0381% (0.61 0.75 34.69) = 6.774% kept QG LYS+ 66 - HN VAL 70 8.66 +/- 0.66 1.252% * 19.8614% (0.98 0.26 0.02) = 0.812% HG LEU 67 - HN VAL 70 5.36 +/- 0.87 15.993% * 0.7498% (0.49 0.02 0.02) = 0.391% HG LEU 73 - HN VAL 70 9.79 +/- 0.38 0.410% * 1.5269% (0.99 0.02 0.02) = 0.020% QB ALA 61 - HN VAL 70 10.90 +/- 0.42 0.193% * 1.1186% (0.73 0.02 0.02) = 0.007% HG12 ILE 19 - HN VAL 70 10.78 +/- 0.75 0.238% * 0.6333% (0.41 0.02 0.02) = 0.005% HG2 LYS+ 102 - HN VAL 70 17.33 +/- 1.35 0.015% * 1.4572% (0.95 0.02 0.02) = 0.001% HB3 LEU 115 - HN VAL 70 16.40 +/- 1.24 0.022% * 0.9343% (0.61 0.02 0.02) = 0.001% QB ALA 110 - HN VAL 70 18.37 +/- 0.57 0.010% * 0.7498% (0.49 0.02 0.02) = 0.000% HG LEU 80 - HN VAL 70 20.14 +/- 0.87 0.005% * 0.8105% (0.53 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 5 structures by 0.20 A, kept. Peak 860 (0.86, 7.98, 124.64 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 5.18, residual support = 83.7: QG1 VAL 70 - HN VAL 70 2.45 +/- 0.47 99.245% * 98.3505% (0.92 5.18 83.67) = 99.997% kept QD1 LEU 71 - HN VAL 70 6.97 +/- 0.48 0.378% * 0.4112% (1.00 0.02 32.60) = 0.002% QD1 LEU 123 - HN VAL 70 8.54 +/- 1.44 0.083% * 0.4112% (1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HN VAL 70 7.17 +/- 1.10 0.225% * 0.1403% (0.34 0.02 0.02) = 0.000% QG1 VAL 18 - HN VAL 70 9.45 +/- 1.02 0.063% * 0.3434% (0.84 0.02 0.02) = 0.000% HB3 LEU 104 - HN VAL 70 13.11 +/- 0.67 0.006% * 0.3434% (0.84 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 861 (0.18, 7.98, 124.64 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.21, residual support = 83.7: QG2 VAL 70 - HN VAL 70 3.75 +/- 0.13 100.000% *100.0000% (0.98 4.21 83.67) = 100.000% kept Distance limit 3.89 A violated in 0 structures by 0.01 A, kept. Peak 862 (2.90, 6.66, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.55, support = 2.99, residual support = 61.2: O HB2 ASN 69 - HD22 ASN 69 3.69 +/- 0.21 98.804% * 98.4371% (0.55 2.99 61.18) = 99.998% kept QE LYS+ 66 - HD22 ASN 69 9.60 +/- 2.03 0.718% * 0.1496% (0.12 0.02 0.02) = 0.001% QE LYS+ 33 - HD22 ASN 69 11.66 +/- 2.46 0.473% * 0.1496% (0.12 0.02 0.02) = 0.001% HB2 ASP- 76 - HD22 ASN 69 25.02 +/- 0.91 0.001% * 0.6720% (0.56 0.02 0.02) = 0.000% HB2 ASN 28 - HD22 ASN 69 21.38 +/- 1.61 0.003% * 0.1037% (0.09 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 69 29.09 +/- 0.95 0.000% * 0.4880% (0.41 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.01 A, kept. Peak 863 (0.86, 6.66, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.56, support = 3.29, residual support = 28.0: QG1 VAL 70 - HD22 ASN 69 3.20 +/- 1.09 93.408% * 97.6061% (0.56 3.29 27.99) = 99.960% kept QD1 LEU 71 - HD22 ASN 69 9.66 +/- 1.54 4.742% * 0.5619% (0.53 0.02 0.02) = 0.029% QD1 LEU 123 - HD22 ASN 69 7.80 +/- 1.79 1.579% * 0.5619% (0.53 0.02 0.02) = 0.010% HB3 LEU 63 - HD22 ASN 69 9.13 +/- 1.20 0.201% * 0.3125% (0.30 0.02 0.02) = 0.001% QG1 VAL 18 - HD22 ASN 69 12.59 +/- 0.91 0.039% * 0.5733% (0.54 0.02 0.02) = 0.000% HB3 LEU 104 - HD22 ASN 69 12.40 +/- 1.57 0.031% * 0.3843% (0.36 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 1 structures by 0.14 A, kept. Peak 864 (4.99, 8.82, 114.58 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 2.91, residual support = 2.91: HA LEU 67 - HN ASN 69 3.17 +/- 0.28 100.000% *100.0000% (0.92 2.91 2.91) = 100.000% kept Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 865 (3.74, 8.82, 114.58 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.97, residual support = 25.9: HD2 PRO 68 - HN ASN 69 2.67 +/- 0.38 99.967% * 99.1839% (0.80 5.97 25.88) = 100.000% kept HA ALA 61 - HN ASN 69 11.57 +/- 0.59 0.030% * 0.3922% (0.95 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASN 69 17.69 +/- 0.61 0.002% * 0.2682% (0.65 0.02 0.02) = 0.000% HA VAL 75 - HN ASN 69 19.28 +/- 0.49 0.001% * 0.1556% (0.38 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 866 (3.33, 8.82, 114.58 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.97, residual support = 25.9: HD3 PRO 68 - HN ASN 69 3.76 +/- 0.17 99.966% * 98.4652% (0.99 5.97 25.88) = 100.000% kept HB2 PHE 59 - HN ASN 69 15.08 +/- 0.74 0.026% * 0.2541% (0.76 0.02 0.02) = 0.000% QB PHE 55 - HN ASN 69 20.81 +/- 0.79 0.004% * 0.3209% (0.97 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASN 69 21.97 +/- 0.87 0.003% * 0.3209% (0.97 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASN 69 24.36 +/- 0.73 0.001% * 0.3318% (1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASN 69 25.75 +/- 1.60 0.001% * 0.3070% (0.92 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 867 (2.86, 8.82, 114.58 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 0.0198, residual support = 0.0198: HA ALA 64 - HN ASN 69 6.01 +/- 0.65 88.868% * 14.1837% (0.31 0.02 0.02) = 73.889% kept QE LYS+ 66 - HN ASN 69 9.09 +/- 0.93 10.852% * 39.8620% (0.87 0.02 0.02) = 25.358% kept HB3 ASN 35 - HN ASN 69 16.10 +/- 0.51 0.280% * 45.9543% (1.00 0.02 0.02) = 0.753% Distance limit 3.74 A violated in 20 structures by 2.14 A, eliminated. Peak unassigned. Peak 868 (2.17, 8.82, 114.58 ppm): 9 chemical-shift based assignments, quality = 0.154, support = 3.84, residual support = 28.0: HB VAL 70 - HN ASN 69 4.13 +/- 0.40 98.728% * 89.1805% (0.15 3.84 27.99) = 99.984% kept HB2 LYS+ 38 - HN ASN 69 11.52 +/- 0.60 0.266% * 2.9822% (0.99 0.02 0.02) = 0.009% QG GLN 17 - HN ASN 69 9.82 +/- 1.17 0.882% * 0.5954% (0.20 0.02 0.02) = 0.006% QB GLU- 36 - HN ASN 69 13.60 +/- 0.47 0.093% * 0.5269% (0.18 0.02 0.02) = 0.001% HG3 GLU- 29 - HN ASN 69 20.41 +/- 1.09 0.009% * 2.4093% (0.80 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ASN 69 18.39 +/- 0.66 0.015% * 1.2370% (0.41 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ASN 69 23.82 +/- 0.65 0.003% * 0.8366% (0.28 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 69 28.51 +/- 0.61 0.001% * 1.8249% (0.61 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ASN 69 24.36 +/- 0.61 0.003% * 0.4072% (0.14 0.02 0.02) = 0.000% Distance limit 4.44 A violated in 1 structures by 0.07 A, kept. Peak 869 (2.03, 8.82, 114.58 ppm): 14 chemical-shift based assignments, quality = 0.906, support = 6.03, residual support = 25.9: O HB3 PRO 68 - HN ASN 69 4.35 +/- 0.23 53.193% * 86.3495% (0.99 6.04 25.88) = 90.055% kept HG2 PRO 68 - HN ASN 69 4.53 +/- 0.56 42.957% * 11.7905% (0.14 6.04 25.88) = 9.930% kept QB GLU- 15 - HN ASN 69 7.60 +/- 1.32 3.311% * 0.2096% (0.73 0.02 0.02) = 0.014% HB2 GLN 17 - HN ASN 69 11.67 +/- 0.93 0.173% * 0.2096% (0.73 0.02 0.02) = 0.001% HB2 GLN 30 - HN ASN 69 13.00 +/- 0.79 0.083% * 0.1634% (0.57 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASN 69 14.49 +/- 0.74 0.042% * 0.2504% (0.87 0.02 0.02) = 0.000% HB ILE 119 - HN ASN 69 13.93 +/- 0.80 0.056% * 0.1634% (0.57 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASN 69 14.46 +/- 1.22 0.048% * 0.1868% (0.65 0.02 0.02) = 0.000% HB ILE 19 - HN ASN 69 12.30 +/- 0.58 0.118% * 0.0506% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASN 69 23.28 +/- 0.78 0.002% * 0.2312% (0.80 0.02 0.02) = 0.000% QB GLU- 114 - HN ASN 69 18.99 +/- 1.04 0.009% * 0.0643% (0.22 0.02 0.02) = 0.000% HB VAL 108 - HN ASN 69 22.09 +/- 0.62 0.003% * 0.0985% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASN 69 23.87 +/- 0.77 0.002% * 0.1519% (0.53 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASN 69 24.97 +/- 1.04 0.002% * 0.0803% (0.28 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.01 A, kept. Peak 870 (1.88, 8.82, 114.58 ppm): 13 chemical-shift based assignments, quality = 0.375, support = 5.49, residual support = 25.9: HG3 PRO 68 - HN ASN 69 3.69 +/- 0.36 99.647% * 92.7613% (0.38 5.49 25.88) = 99.998% kept HB3 LYS+ 38 - HN ASN 69 12.13 +/- 0.63 0.096% * 0.8512% (0.95 0.02 0.02) = 0.001% QB LYS+ 33 - HN ASN 69 11.27 +/- 0.42 0.147% * 0.5458% (0.61 0.02 0.02) = 0.001% HB3 GLN 30 - HN ASN 69 14.13 +/- 0.60 0.039% * 0.7205% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASN 69 14.80 +/- 0.54 0.028% * 0.4380% (0.49 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASN 69 16.58 +/- 0.46 0.014% * 0.7205% (0.80 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASN 69 16.56 +/- 0.61 0.015% * 0.4034% (0.45 0.02 0.02) = 0.000% HB ILE 56 - HN ASN 69 20.44 +/- 0.58 0.004% * 0.8979% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HN ASN 69 19.25 +/- 0.47 0.006% * 0.3699% (0.41 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASN 69 25.73 +/- 0.48 0.001% * 0.6877% (0.76 0.02 0.02) = 0.000% HB2 MET 92 - HN ASN 69 25.82 +/- 0.70 0.001% * 0.5821% (0.65 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASN 69 24.74 +/- 1.03 0.001% * 0.4034% (0.45 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASN 69 27.82 +/- 0.79 0.001% * 0.6181% (0.69 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.02 A, kept. Peak 871 (0.87, 8.82, 114.58 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 4.46, residual support = 28.0: QG1 VAL 70 - HN ASN 69 3.06 +/- 0.52 98.506% * 97.9109% (0.73 4.46 27.99) = 99.994% kept HB3 LEU 63 - HN ASN 69 8.04 +/- 1.03 0.392% * 0.5830% (0.97 0.02 0.02) = 0.002% QD1 LEU 71 - HN ASN 69 8.48 +/- 0.54 0.572% * 0.2940% (0.49 0.02 0.02) = 0.002% QD1 LEU 123 - HN ASN 69 8.37 +/- 1.18 0.434% * 0.2940% (0.49 0.02 0.02) = 0.001% QG1 VAL 18 - HN ASN 69 10.63 +/- 0.70 0.079% * 0.5045% (0.84 0.02 0.02) = 0.000% HB3 LEU 104 - HN ASN 69 14.15 +/- 0.59 0.016% * 0.1195% (0.20 0.02 0.02) = 0.000% QG1 VAL 108 - HN ASN 69 20.08 +/- 0.50 0.002% * 0.2940% (0.49 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.02 A, kept. Peak 872 (3.75, 7.34, 119.88 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 3.99, residual support = 18.0: HD2 PRO 68 - HN LEU 67 4.17 +/- 0.63 84.977% * 99.0328% (1.00 3.99 18.03) = 99.978% kept HA ALA 61 - HN LEU 67 7.47 +/- 0.27 3.305% * 0.4803% (0.97 0.02 0.02) = 0.019% HA VAL 24 - HE3 TRP 27 6.05 +/- 0.15 11.505% * 0.0213% (0.04 0.02 25.61) = 0.003% HD3 PRO 58 - HN LEU 67 13.24 +/- 0.41 0.106% * 0.1536% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HE3 TRP 27 14.28 +/- 0.47 0.068% * 0.0604% (0.12 0.02 0.02) = 0.000% HD2 PRO 68 - HE3 TRP 27 17.22 +/- 1.18 0.019% * 0.0624% (0.13 0.02 0.02) = 0.000% HA VAL 24 - HN LEU 67 21.65 +/- 0.56 0.005% * 0.1698% (0.34 0.02 0.02) = 0.000% HD3 PRO 58 - HE3 TRP 27 18.39 +/- 0.49 0.014% * 0.0193% (0.04 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.12 A, kept. Peak 873 (3.34, 7.34, 119.88 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 4.04, residual support = 18.0: HD3 PRO 68 - HN LEU 67 3.30 +/- 0.61 99.835% * 97.2300% (0.76 4.04 18.03) = 100.000% kept HB2 PHE 59 - HN LEU 67 11.11 +/- 0.45 0.110% * 0.2587% (0.41 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 67 16.93 +/- 0.72 0.009% * 0.4323% (0.69 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 67 18.19 +/- 0.70 0.006% * 0.5953% (0.95 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 67 21.16 +/- 1.63 0.003% * 0.6168% (0.98 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 67 20.96 +/- 0.57 0.002% * 0.5039% (0.80 0.02 0.02) = 0.000% HB3 CYS 53 - HE3 TRP 27 16.91 +/- 0.83 0.009% * 0.0748% (0.12 0.02 0.02) = 0.000% HD3 PRO 93 - HE3 TRP 27 17.90 +/- 0.55 0.006% * 0.0633% (0.10 0.02 0.02) = 0.000% HB2 PHE 59 - HE3 TRP 27 16.12 +/- 0.94 0.011% * 0.0325% (0.05 0.02 0.02) = 0.000% HD3 PRO 68 - HE3 TRP 27 17.68 +/- 0.78 0.006% * 0.0605% (0.10 0.02 0.02) = 0.000% QB PHE 55 - HE3 TRP 27 19.65 +/- 0.66 0.003% * 0.0543% (0.09 0.02 0.02) = 0.000% HD2 ARG+ 54 - HE3 TRP 27 24.02 +/- 1.25 0.001% * 0.0775% (0.12 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 874 (2.85, 7.34, 119.88 ppm): 6 chemical-shift based assignments, quality = 0.635, support = 1.34, residual support = 4.59: HA ALA 64 - HN LEU 67 3.12 +/- 0.24 97.091% * 20.6677% (0.65 0.98 3.92) = 89.956% kept QE LYS+ 66 - HN LEU 67 5.90 +/- 0.36 2.850% * 78.6203% (0.53 4.57 10.60) = 10.043% kept HB3 ASN 35 - HE3 TRP 27 11.97 +/- 0.64 0.036% * 0.0687% (0.10 0.02 0.02) = 0.000% HA ALA 64 - HE3 TRP 27 13.12 +/- 0.38 0.020% * 0.0532% (0.08 0.02 0.02) = 0.000% HB3 ASN 35 - HN LEU 67 19.54 +/- 0.61 0.002% * 0.5467% (0.84 0.02 0.02) = 0.000% QE LYS+ 66 - HE3 TRP 27 19.29 +/- 0.75 0.002% * 0.0433% (0.07 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 875 (1.98, 7.34, 119.88 ppm): 18 chemical-shift based assignments, quality = 0.608, support = 4.95, residual support = 58.3: O HB2 LEU 67 - HN LEU 67 2.93 +/- 0.44 94.872% * 53.4259% (0.61 4.99 59.79) = 96.446% kept HG2 PRO 68 - HN LEU 67 5.32 +/- 0.55 4.143% * 45.0637% (0.65 3.94 18.03) = 3.553% kept HB VAL 18 - HN LEU 67 9.04 +/- 0.96 0.181% * 0.1205% (0.34 0.02 0.02) = 0.000% HB ILE 19 - HE3 TRP 27 7.17 +/- 0.29 0.605% * 0.0251% (0.07 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 67 11.93 +/- 0.65 0.028% * 0.2001% (0.57 0.02 0.02) = 0.000% HG3 PRO 58 - HN LEU 67 13.80 +/- 0.52 0.013% * 0.3410% (0.97 0.02 0.02) = 0.000% HB2 LEU 115 - HN LEU 67 14.99 +/- 1.09 0.011% * 0.3343% (0.95 0.02 0.02) = 0.000% QB GLU- 114 - HN LEU 67 16.56 +/- 0.96 0.005% * 0.1720% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HE3 TRP 27 9.86 +/- 0.21 0.089% * 0.0088% (0.02 0.02 0.24) = 0.000% HB VAL 18 - HE3 TRP 27 11.48 +/- 0.90 0.038% * 0.0152% (0.04 0.02 0.02) = 0.000% HB2 LEU 67 - HE3 TRP 27 14.76 +/- 0.69 0.008% * 0.0269% (0.08 0.02 0.02) = 0.000% HB2 LEU 115 - HE3 TRP 27 18.90 +/- 0.64 0.002% * 0.0420% (0.12 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 67 20.51 +/- 1.01 0.001% * 0.0545% (0.15 0.02 0.02) = 0.000% HG2 PRO 68 - HE3 TRP 27 18.74 +/- 0.63 0.002% * 0.0287% (0.08 0.02 0.02) = 0.000% QB GLU- 114 - HE3 TRP 27 18.73 +/- 0.73 0.002% * 0.0216% (0.06 0.02 0.02) = 0.000% HG3 PRO 58 - HE3 TRP 27 20.68 +/- 0.44 0.001% * 0.0429% (0.12 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 67 24.82 +/- 0.71 0.000% * 0.0699% (0.20 0.02 0.02) = 0.000% HB3 ARG+ 54 - HE3 TRP 27 22.65 +/- 0.96 0.001% * 0.0069% (0.02 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.06 A, kept. Peak 876 (1.82, 7.34, 119.88 ppm): 20 chemical-shift based assignments, quality = 0.942, support = 4.37, residual support = 10.4: QB LYS+ 66 - HN LEU 67 2.96 +/- 0.28 92.000% * 76.8301% (0.95 4.42 10.60) = 98.088% kept QB LYS+ 65 - HN LEU 67 4.80 +/- 0.20 6.550% * 21.0208% (0.76 1.50 0.02) = 1.911% kept HG LEU 123 - HN LEU 67 8.71 +/- 0.99 0.223% * 0.1379% (0.38 0.02 0.02) = 0.000% HB2 LEU 71 - HE3 TRP 27 7.11 +/- 0.53 0.612% * 0.0335% (0.09 0.02 0.02) = 0.000% HB VAL 41 - HE3 TRP 27 7.85 +/- 0.67 0.384% * 0.0370% (0.10 0.02 0.02) = 0.000% HB2 LEU 71 - HN LEU 67 10.39 +/- 0.39 0.051% * 0.2668% (0.73 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 67 9.40 +/- 0.58 0.114% * 0.0818% (0.22 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 67 13.90 +/- 0.43 0.010% * 0.2942% (0.80 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 67 17.74 +/- 0.91 0.002% * 0.3187% (0.87 0.02 0.02) = 0.000% HG12 ILE 103 - HE3 TRP 27 12.03 +/- 0.61 0.023% * 0.0299% (0.08 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 67 19.00 +/- 0.97 0.002% * 0.3641% (0.99 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 67 18.71 +/- 0.94 0.002% * 0.2377% (0.65 0.02 0.02) = 0.000% QB LYS+ 102 - HE3 TRP 27 14.34 +/- 0.75 0.008% * 0.0401% (0.11 0.02 0.02) = 0.000% QB LYS+ 66 - HE3 TRP 27 16.50 +/- 0.47 0.003% * 0.0437% (0.12 0.02 0.02) = 0.000% QB LYS+ 65 - HE3 TRP 27 16.33 +/- 0.34 0.004% * 0.0353% (0.10 0.02 0.02) = 0.000% HG2 PRO 93 - HE3 TRP 27 17.77 +/- 0.67 0.002% * 0.0458% (0.12 0.02 0.02) = 0.000% HB3 GLN 17 - HE3 TRP 27 14.53 +/- 0.81 0.008% * 0.0103% (0.03 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 67 22.73 +/- 0.70 0.001% * 0.1379% (0.38 0.02 0.02) = 0.000% HG LEU 123 - HE3 TRP 27 20.97 +/- 1.06 0.001% * 0.0173% (0.05 0.02 0.02) = 0.000% HB3 PRO 52 - HE3 TRP 27 21.58 +/- 0.49 0.001% * 0.0173% (0.05 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 877 (1.46, 7.34, 119.88 ppm): 22 chemical-shift based assignments, quality = 0.784, support = 5.34, residual support = 56.0: HG LEU 67 - HN LEU 67 3.90 +/- 0.99 32.097% * 62.3876% (1.00 5.57 59.79) = 69.774% kept O HB3 LEU 67 - HN LEU 67 3.30 +/- 0.54 49.104% * 13.2093% (0.25 4.72 59.79) = 22.601% kept QG LYS+ 66 - HN LEU 67 4.30 +/- 0.25 9.499% * 23.0197% (0.41 4.99 10.60) = 7.619% kept HG LEU 73 - HE3 TRP 27 4.27 +/- 0.46 8.791% * 0.0171% (0.08 0.02 16.02) = 0.005% HG LEU 40 - HN LEU 67 10.18 +/- 0.67 0.048% * 0.2224% (0.99 0.02 0.02) = 0.000% HB3 LEU 40 - HN LEU 67 9.24 +/- 0.96 0.092% * 0.1006% (0.45 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 67 7.72 +/- 0.22 0.244% * 0.0346% (0.15 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 67 10.76 +/- 0.42 0.034% * 0.1541% (0.69 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 67 11.81 +/- 0.41 0.020% * 0.1361% (0.61 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 67 13.81 +/- 1.20 0.008% * 0.2224% (0.99 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 67 14.18 +/- 0.88 0.006% * 0.1541% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HE3 TRP 27 12.60 +/- 1.27 0.016% * 0.0280% (0.12 0.02 0.02) = 0.000% HB3 LEU 40 - HE3 TRP 27 12.37 +/- 0.89 0.015% * 0.0126% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 67 20.73 +/- 1.31 0.001% * 0.1629% (0.73 0.02 0.02) = 0.000% HG LEU 67 - HE3 TRP 27 16.10 +/- 1.22 0.004% * 0.0281% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE3 TRP 27 16.28 +/- 0.89 0.003% * 0.0205% (0.09 0.02 0.02) = 0.000% HB3 LEU 115 - HE3 TRP 27 17.92 +/- 0.88 0.002% * 0.0280% (0.12 0.02 0.02) = 0.000% QB ALA 61 - HE3 TRP 27 13.44 +/- 0.46 0.009% * 0.0044% (0.02 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 TRP 27 14.87 +/- 0.74 0.005% * 0.0070% (0.03 0.02 0.02) = 0.000% HG LEU 115 - HE3 TRP 27 19.50 +/- 1.41 0.001% * 0.0194% (0.09 0.02 0.02) = 0.000% QG LYS+ 66 - HE3 TRP 27 17.60 +/- 0.66 0.002% * 0.0116% (0.05 0.02 0.02) = 0.000% QB ALA 120 - HE3 TRP 27 19.11 +/- 0.50 0.001% * 0.0194% (0.09 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 878 (0.96, 7.34, 119.88 ppm): 14 chemical-shift based assignments, quality = 0.308, support = 4.21, residual support = 59.8: QD1 LEU 67 - HN LEU 67 3.74 +/- 0.25 93.350% * 93.2460% (0.31 4.21 59.79) = 99.951% kept QG2 ILE 119 - HN LEU 67 7.54 +/- 0.55 1.621% * 1.3860% (0.97 0.02 0.02) = 0.026% QD2 LEU 71 - HN LEU 67 8.60 +/- 0.82 0.890% * 1.3860% (0.97 0.02 0.02) = 0.014% QD2 LEU 71 - HE3 TRP 27 6.88 +/- 0.54 2.871% * 0.1742% (0.12 0.02 0.02) = 0.006% QD2 LEU 40 - HN LEU 67 9.49 +/- 0.44 0.389% * 0.3993% (0.28 0.02 0.02) = 0.002% QD1 ILE 103 - HE3 TRP 27 10.72 +/- 0.53 0.192% * 0.1801% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 67 14.46 +/- 0.97 0.034% * 0.7556% (0.53 0.02 0.02) = 0.000% QD1 ILE 103 - HN LEU 67 16.57 +/- 0.94 0.014% * 1.4330% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HE3 TRP 27 10.79 +/- 0.58 0.178% * 0.0950% (0.07 0.02 0.02) = 0.000% QD2 LEU 40 - HE3 TRP 27 10.31 +/- 0.75 0.247% * 0.0502% (0.03 0.02 0.02) = 0.000% QG2 ILE 103 - HN LEU 67 15.60 +/- 0.65 0.019% * 0.5904% (0.41 0.02 0.02) = 0.000% QG2 ILE 103 - HE3 TRP 27 12.25 +/- 0.42 0.083% * 0.0742% (0.05 0.02 0.02) = 0.000% QD1 LEU 67 - HE3 TRP 27 12.29 +/- 1.11 0.095% * 0.0557% (0.04 0.02 0.02) = 0.000% QG2 ILE 119 - HE3 TRP 27 16.13 +/- 0.79 0.017% * 0.1742% (0.12 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.04 A, kept. Peak 879 (3.95, 7.27, 117.25 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 5.99, residual support = 26.9: O HA LYS+ 65 - HN LYS+ 66 3.52 +/- 0.03 99.039% * 96.5084% (0.61 5.99 26.93) = 99.996% kept HA2 GLY 16 - HN LYS+ 66 8.08 +/- 0.56 0.756% * 0.3648% (0.69 0.02 0.02) = 0.003% HA ALA 120 - HN LYS+ 66 10.45 +/- 0.47 0.151% * 0.5125% (0.97 0.02 0.02) = 0.001% HA LYS+ 121 - HN LYS+ 66 14.00 +/- 0.67 0.026% * 0.4763% (0.90 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 66 14.71 +/- 0.51 0.019% * 0.3007% (0.57 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 66 18.44 +/- 0.44 0.005% * 0.5024% (0.95 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 66 22.10 +/- 0.60 0.002% * 0.5264% (0.99 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 66 21.90 +/- 0.68 0.002% * 0.4436% (0.84 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 66 24.96 +/- 0.36 0.001% * 0.3648% (0.69 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 880 (3.50, 7.27, 117.25 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 1.61, residual support = 5.59: HA LEU 63 - HN LYS+ 66 3.39 +/- 0.23 99.997% * 98.5941% (0.99 1.61 5.59) = 100.000% kept HB2 HIS 22 - HN LYS+ 66 22.56 +/- 0.46 0.001% * 0.8507% (0.69 0.02 0.02) = 0.000% HA2 GLY 101 - HN LYS+ 66 21.31 +/- 0.51 0.002% * 0.5552% (0.45 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 881 (2.85, 7.27, 117.25 ppm): 4 chemical-shift based assignments, quality = 0.881, support = 3.91, residual support = 16.4: HA ALA 64 - HN LYS+ 66 3.96 +/- 0.15 75.732% * 75.1225% (0.95 3.78 6.91) = 91.046% kept QE LYS+ 66 - HN LYS+ 66 4.92 +/- 0.39 22.759% * 24.5794% (0.22 5.25 112.35) = 8.952% kept HB2 PHE 72 - HN LYS+ 66 7.62 +/- 0.30 1.507% * 0.0936% (0.22 0.02 0.21) = 0.002% HB3 ASN 35 - HN LYS+ 66 21.47 +/- 0.58 0.003% * 0.2046% (0.49 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 882 (1.81, 7.27, 117.25 ppm): 8 chemical-shift based assignments, quality = 0.741, support = 5.23, residual support = 89.0: O QB LYS+ 66 - HN LYS+ 66 2.35 +/- 0.13 82.621% * 35.4504% (0.65 5.00 112.35) = 72.624% kept QB LYS+ 65 - HN LYS+ 66 3.07 +/- 0.10 17.349% * 63.6378% (0.99 5.86 26.93) = 27.375% kept HB3 GLN 17 - HN LYS+ 66 9.28 +/- 0.66 0.024% * 0.1154% (0.53 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 66 12.00 +/- 0.31 0.005% * 0.2150% (0.98 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 66 15.45 +/- 0.35 0.001% * 0.0983% (0.45 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 66 18.17 +/- 1.03 0.000% * 0.1967% (0.90 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 66 19.13 +/- 0.89 0.000% * 0.2188% (1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 66 19.90 +/- 0.95 0.000% * 0.0677% (0.31 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 883 (1.47, 7.27, 117.25 ppm): 10 chemical-shift based assignments, quality = 0.371, support = 4.02, residual support = 81.4: QG LYS+ 66 - HN LYS+ 66 2.93 +/- 0.55 88.618% * 21.7446% (0.15 4.55 112.35) = 69.593% kept HG LEU 67 - HN LYS+ 66 5.48 +/- 1.27 11.211% * 75.0927% (0.87 2.80 10.60) = 30.405% kept QB ALA 120 - HN LYS+ 66 10.50 +/- 0.37 0.051% * 0.5972% (0.97 0.02 0.02) = 0.001% HB3 LEU 40 - HN LYS+ 66 11.10 +/- 0.97 0.039% * 0.4955% (0.80 0.02 0.02) = 0.001% HG LEU 40 - HN LYS+ 66 11.86 +/- 0.62 0.024% * 0.4730% (0.76 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 66 13.22 +/- 0.88 0.014% * 0.5972% (0.97 0.02 0.02) = 0.000% HB3 LEU 115 - HN LYS+ 66 13.06 +/- 1.23 0.013% * 0.4730% (0.76 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 66 12.84 +/- 0.31 0.016% * 0.1721% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 66 13.10 +/- 0.77 0.014% * 0.1225% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LYS+ 66 22.36 +/- 1.30 0.001% * 0.2323% (0.38 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.04 A, kept. Peak 884 (0.40, 7.27, 117.25 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.12, residual support = 6.91: QB ALA 64 - HN LYS+ 66 4.30 +/- 0.13 100.000% *100.0000% (0.95 3.12 6.91) = 100.000% kept Distance limit 4.32 A violated in 0 structures by 0.04 A, kept. Peak 885 (3.96, 6.90, 114.80 ppm): 12 chemical-shift based assignments, quality = 0.638, support = 6.08, residual support = 158.8: O HA LYS+ 65 - HN LYS+ 65 2.82 +/- 0.05 99.653% * 97.8046% (0.64 6.08 158.81) = 99.999% kept HA2 GLY 16 - HN LYS+ 65 7.57 +/- 0.55 0.317% * 0.3361% (0.67 0.02 0.02) = 0.001% HA ALA 120 - HN LYS+ 65 12.08 +/- 0.40 0.017% * 0.3295% (0.65 0.02 0.02) = 0.000% HA LYS+ 121 - HN LYS+ 65 15.56 +/- 0.50 0.004% * 0.1972% (0.39 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 65 17.31 +/- 0.43 0.002% * 0.2253% (0.45 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 65 15.36 +/- 0.48 0.004% * 0.0868% (0.17 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 65 20.17 +/- 0.62 0.001% * 0.2662% (0.53 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 65 20.02 +/- 0.80 0.001% * 0.1695% (0.34 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 65 19.24 +/- 0.65 0.001% * 0.1188% (0.24 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 65 23.88 +/- 0.36 0.000% * 0.3361% (0.67 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 65 21.20 +/- 0.42 0.001% * 0.0689% (0.14 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 65 25.29 +/- 0.43 0.000% * 0.0610% (0.12 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 886 (2.85, 6.90, 114.80 ppm): 4 chemical-shift based assignments, quality = 0.653, support = 4.73, residual support = 27.8: O HA ALA 64 - HN LYS+ 65 3.59 +/- 0.04 93.262% * 99.5853% (0.65 4.73 27.75) = 99.993% kept HB2 PHE 72 - HN LYS+ 65 6.29 +/- 0.32 3.425% * 0.0991% (0.15 0.02 0.02) = 0.004% QE LYS+ 66 - HN LYS+ 65 6.59 +/- 0.72 3.311% * 0.0991% (0.15 0.02 26.93) = 0.004% HB3 ASN 35 - HN LYS+ 65 21.57 +/- 0.52 0.002% * 0.2166% (0.34 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 887 (1.82, 6.90, 114.80 ppm): 10 chemical-shift based assignments, quality = 0.53, support = 6.64, residual support = 156.9: O QB LYS+ 65 - HN LYS+ 65 2.25 +/- 0.13 98.084% * 54.4947% (0.53 6.68 158.81) = 98.525% kept QB LYS+ 66 - HN LYS+ 65 4.49 +/- 0.25 1.801% * 44.4359% (0.65 4.40 26.93) = 1.475% kept HB3 GLN 17 - HN LYS+ 65 7.53 +/- 0.82 0.097% * 0.0476% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 65 10.48 +/- 0.73 0.011% * 0.0802% (0.26 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 65 11.73 +/- 0.21 0.005% * 0.1551% (0.50 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 65 15.41 +/- 0.45 0.001% * 0.1711% (0.55 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 65 16.88 +/- 1.13 0.001% * 0.2117% (0.68 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 65 19.73 +/- 0.90 0.000% * 0.1853% (0.60 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 65 19.93 +/- 0.94 0.000% * 0.1382% (0.45 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 65 20.18 +/- 0.87 0.000% * 0.0802% (0.26 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 888 (1.48, 6.90, 114.80 ppm): 10 chemical-shift based assignments, quality = 0.137, support = 5.42, residual support = 158.8: HG2 LYS+ 65 - HN LYS+ 65 2.83 +/- 0.45 99.051% * 91.2667% (0.14 5.42 158.81) = 99.990% kept HG LEU 67 - HN LYS+ 65 7.14 +/- 1.12 0.770% * 0.8959% (0.36 0.02 0.02) = 0.008% HB3 LEU 40 - HN LYS+ 65 11.95 +/- 1.07 0.031% * 1.6991% (0.69 0.02 0.02) = 0.001% QB ALA 120 - HN LYS+ 65 11.73 +/- 0.36 0.031% * 1.6109% (0.65 0.02 0.02) = 0.001% HB2 LYS+ 74 - HN LYS+ 65 10.99 +/- 0.71 0.048% * 0.8289% (0.34 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 65 13.01 +/- 0.76 0.015% * 1.6109% (0.65 0.02 0.02) = 0.000% HB3 LEU 115 - HN LYS+ 65 12.73 +/- 1.20 0.022% * 0.7001% (0.28 0.02 0.02) = 0.000% HG LEU 40 - HN LYS+ 65 12.71 +/- 0.68 0.016% * 0.7001% (0.28 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 65 15.05 +/- 0.51 0.007% * 0.4246% (0.17 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 65 14.80 +/- 1.34 0.010% * 0.2628% (0.11 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.01 A, kept. Peak 890 (1.35, 6.90, 114.80 ppm): 17 chemical-shift based assignments, quality = 0.214, support = 4.8, residual support = 139.0: HG3 LYS+ 65 - HN LYS+ 65 3.36 +/- 0.49 88.809% * 43.1086% (0.17 5.19 158.81) = 87.424% kept HB2 LEU 63 - HN LYS+ 65 5.03 +/- 0.26 10.733% * 51.2942% (0.50 2.12 1.45) = 12.572% kept HB3 ASP- 44 - HN LYS+ 65 10.70 +/- 0.33 0.105% * 0.5565% (0.58 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 65 9.52 +/- 0.38 0.208% * 0.1661% (0.17 0.02 0.02) = 0.001% QB ALA 124 - HN LYS+ 65 12.83 +/- 0.62 0.040% * 0.6303% (0.65 0.02 0.02) = 0.001% HB3 PRO 93 - HN LYS+ 65 15.08 +/- 0.81 0.015% * 0.6604% (0.68 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 65 12.24 +/- 0.43 0.047% * 0.2056% (0.21 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 65 16.61 +/- 0.79 0.007% * 0.6604% (0.68 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 65 18.64 +/- 0.39 0.004% * 0.6648% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 65 17.01 +/- 0.74 0.007% * 0.2739% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 65 18.65 +/- 0.63 0.004% * 0.3505% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 65 16.86 +/- 1.04 0.007% * 0.1319% (0.14 0.02 0.02) = 0.000% HB2 LEU 31 - HN LYS+ 65 19.49 +/- 0.51 0.003% * 0.2987% (0.31 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 65 20.44 +/- 0.73 0.002% * 0.4041% (0.42 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LYS+ 65 17.37 +/- 0.73 0.006% * 0.1167% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 65 20.66 +/- 0.75 0.002% * 0.2501% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 65 23.47 +/- 1.42 0.001% * 0.2273% (0.24 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.01 A, kept. Peak 891 (0.40, 6.90, 114.80 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 4.73, residual support = 27.8: QB ALA 64 - HN LYS+ 65 2.68 +/- 0.23 100.000% *100.0000% (0.65 4.73 27.75) = 100.000% kept Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 892 (3.74, 6.46, 118.53 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 0.75, residual support = 7.05: HA ALA 61 - HN ALA 64 3.65 +/- 0.14 98.481% * 95.1123% (0.95 0.75 7.05) = 99.967% kept HD2 PRO 68 - HN ALA 64 8.04 +/- 0.84 1.176% * 2.1470% (0.80 0.02 0.02) = 0.027% HD3 PRO 58 - HN ALA 64 9.62 +/- 0.31 0.314% * 1.7345% (0.65 0.02 0.02) = 0.006% HA VAL 75 - HN ALA 64 14.20 +/- 0.33 0.029% * 1.0063% (0.38 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 893 (2.85, 6.46, 118.53 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 4.22, residual support = 19.6: O HA ALA 64 - HN ALA 64 2.83 +/- 0.03 93.898% * 99.5358% (0.95 4.23 19.64) = 99.993% kept HB2 PHE 72 - HN ALA 64 4.67 +/- 0.53 5.802% * 0.1109% (0.22 0.02 42.25) = 0.007% QE LYS+ 66 - HN ALA 64 7.56 +/- 0.65 0.299% * 0.1109% (0.22 0.02 6.91) = 0.000% HB3 ASN 35 - HN ALA 64 20.09 +/- 0.63 0.001% * 0.2424% (0.49 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 894 (1.80, 6.46, 118.53 ppm): 9 chemical-shift based assignments, quality = 0.869, support = 4.63, residual support = 25.8: QB LYS+ 65 - HN ALA 64 4.44 +/- 0.22 64.389% * 82.2587% (0.92 4.84 27.75) = 90.650% kept QB LYS+ 66 - HN ALA 64 5.01 +/- 0.36 33.381% * 16.3451% (0.34 2.60 6.91) = 9.338% kept HB3 GLN 17 - HN ALA 64 8.45 +/- 0.66 1.542% * 0.3074% (0.84 0.02 2.45) = 0.008% HB2 LEU 71 - HN ALA 64 10.04 +/- 0.34 0.495% * 0.3481% (0.95 0.02 0.02) = 0.003% HG2 PRO 93 - HN ALA 64 15.10 +/- 1.06 0.045% * 0.2232% (0.61 0.02 0.02) = 0.000% HB VAL 41 - HN ALA 64 13.32 +/- 0.31 0.089% * 0.0728% (0.20 0.02 0.02) = 0.000% QB LYS+ 102 - HN ALA 64 17.87 +/- 0.88 0.016% * 0.3074% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ALA 64 15.51 +/- 1.20 0.040% * 0.0728% (0.20 0.02 0.02) = 0.000% QD LYS+ 81 - HN ALA 64 22.08 +/- 0.44 0.004% * 0.0644% (0.18 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 895 (1.35, 6.46, 118.53 ppm): 17 chemical-shift based assignments, quality = 0.726, support = 7.21, residual support = 54.8: HB2 LEU 63 - HN ALA 64 2.81 +/- 0.19 97.047% * 96.8026% (0.73 7.21 54.83) = 99.997% kept HG3 LYS+ 65 - HN ALA 64 5.56 +/- 0.64 2.375% * 0.0922% (0.25 0.02 27.75) = 0.002% HB3 ASP- 44 - HN ALA 64 8.59 +/- 0.32 0.138% * 0.3087% (0.84 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 64 7.32 +/- 0.30 0.354% * 0.0922% (0.25 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 64 12.77 +/- 0.57 0.012% * 0.3497% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 64 10.65 +/- 0.49 0.035% * 0.1141% (0.31 0.02 0.29) = 0.000% HB3 PRO 93 - HN ALA 64 13.20 +/- 0.79 0.011% * 0.3664% (0.99 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 64 14.26 +/- 0.80 0.007% * 0.3664% (0.99 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 64 16.76 +/- 0.33 0.002% * 0.3688% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 64 16.24 +/- 0.70 0.003% * 0.1945% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 64 15.96 +/- 0.70 0.003% * 0.1520% (0.41 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 64 18.46 +/- 0.78 0.001% * 0.2242% (0.61 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 64 17.65 +/- 0.48 0.002% * 0.1657% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 64 15.82 +/- 1.08 0.003% * 0.0731% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 64 15.76 +/- 0.73 0.003% * 0.0647% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 64 18.86 +/- 0.76 0.001% * 0.1387% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 64 21.39 +/- 1.44 0.001% * 0.1261% (0.34 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 896 (1.05, 6.46, 118.53 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 6.87, residual support = 54.8: HG LEU 63 - HN ALA 64 4.61 +/- 0.58 78.973% * 98.6090% (0.53 6.87 54.83) = 99.970% kept QD1 ILE 119 - HN ALA 64 5.84 +/- 0.42 20.666% * 0.1079% (0.20 0.02 0.02) = 0.029% HG3 LYS+ 112 - HN ALA 64 14.29 +/- 1.09 0.111% * 0.5033% (0.92 0.02 0.02) = 0.001% QG2 VAL 108 - HN ALA 64 14.17 +/- 0.93 0.109% * 0.3307% (0.61 0.02 0.02) = 0.000% HB2 LEU 104 - HN ALA 64 14.00 +/- 0.68 0.115% * 0.2445% (0.45 0.02 0.02) = 0.000% QG2 VAL 24 - HN ALA 64 17.80 +/- 0.42 0.027% * 0.2046% (0.38 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 2 structures by 0.31 A, kept. Peak 897 (0.88, 6.46, 118.53 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.8, residual support = 54.8: HB3 LEU 63 - HN ALA 64 3.46 +/- 0.33 90.004% * 99.3390% (0.97 6.80 54.83) = 99.985% kept QG1 VAL 18 - HN ALA 64 5.76 +/- 0.56 5.266% * 0.1593% (0.53 0.02 8.61) = 0.009% QG1 VAL 70 - HN ALA 64 6.47 +/- 0.87 3.225% * 0.1245% (0.41 0.02 0.02) = 0.004% QD1 LEU 123 - HN ALA 64 7.57 +/- 0.89 1.206% * 0.0674% (0.22 0.02 0.02) = 0.001% QD1 LEU 71 - HN ALA 64 9.26 +/- 1.01 0.285% * 0.0674% (0.22 0.02 0.02) = 0.000% QG1 VAL 108 - HN ALA 64 15.47 +/- 0.69 0.014% * 0.2424% (0.80 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.04 A, kept. Peak 898 (0.57, 6.46, 118.53 ppm): 8 chemical-shift based assignments, quality = 0.8, support = 6.18, residual support = 54.8: QD2 LEU 63 - HN ALA 64 4.65 +/- 0.25 42.162% * 60.4366% (1.00 5.80 54.83) = 54.001% kept QD1 LEU 63 - HN ALA 64 4.43 +/- 0.23 55.581% * 39.0493% (0.57 6.62 54.83) = 45.996% kept QD2 LEU 115 - HN ALA 64 8.34 +/- 0.62 1.328% * 0.0520% (0.25 0.02 0.02) = 0.001% QD1 LEU 73 - HN ALA 64 10.09 +/- 0.32 0.420% * 0.1180% (0.57 0.02 0.29) = 0.001% QG2 VAL 41 - HN ALA 64 11.10 +/- 0.33 0.236% * 0.1264% (0.61 0.02 0.02) = 0.001% QD2 LEU 98 - HN ALA 64 11.44 +/- 0.71 0.208% * 0.0857% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 64 15.98 +/- 1.62 0.033% * 0.0857% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 64 15.45 +/- 0.78 0.033% * 0.0464% (0.22 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.07 A, kept. Peak 899 (0.40, 6.46, 118.53 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.23, residual support = 19.6: O QB ALA 64 - HN ALA 64 2.07 +/- 0.09 100.000% *100.0000% (0.95 4.23 19.64) = 100.000% kept Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 900 (4.22, 7.59, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.25, residual support = 42.5: O HA ASP- 62 - HN LEU 63 3.61 +/- 0.03 99.931% * 99.3631% (0.97 5.25 42.49) = 100.000% kept HA SER 117 - HN LEU 63 12.30 +/- 0.38 0.065% * 0.1613% (0.41 0.02 0.02) = 0.000% HB THR 26 - HN LEU 63 21.02 +/- 0.47 0.003% * 0.3142% (0.80 0.02 0.02) = 0.000% HA SER 82 - HN LEU 63 24.80 +/- 0.37 0.001% * 0.1613% (0.41 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 901 (3.93, 7.59, 120.97 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 1.5, residual support = 11.4: HA PHE 60 - HN LEU 63 3.24 +/- 0.20 99.726% * 92.4872% (0.69 1.50 11.41) = 99.997% kept HA ALA 120 - HN LEU 63 9.42 +/- 0.41 0.183% * 0.6124% (0.34 0.02 0.02) = 0.001% QB SER 117 - HN LEU 63 12.01 +/- 0.46 0.043% * 1.7794% (0.99 0.02 0.02) = 0.001% HA LYS+ 121 - HN LEU 63 12.82 +/- 0.44 0.028% * 1.3720% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN LEU 63 14.46 +/- 0.36 0.014% * 1.2332% (0.69 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 63 18.11 +/- 0.61 0.004% * 1.4995% (0.84 0.02 0.02) = 0.000% QB SER 48 - HN LEU 63 19.11 +/- 0.53 0.003% * 1.0164% (0.57 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 902 (3.51, 7.59, 120.97 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 7.54, residual support = 242.5: O HA LEU 63 - HN LEU 63 2.78 +/- 0.03 99.999% * 99.6052% (0.76 7.54 242.47) = 100.000% kept HA2 GLY 101 - HN LEU 63 20.65 +/- 0.44 0.001% * 0.2769% (0.80 0.02 0.02) = 0.000% HB2 HIS 22 - HN LEU 63 20.77 +/- 0.63 0.001% * 0.1179% (0.34 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 903 (2.65, 7.59, 120.97 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.25, residual support = 42.5: HB2 ASP- 62 - HN LEU 63 2.88 +/- 0.46 99.984% * 99.7494% (0.98 5.25 42.49) = 100.000% kept HB2 PRO 52 - HN LEU 63 15.75 +/- 0.75 0.005% * 0.1739% (0.45 0.02 0.02) = 0.000% QB ASP- 113 - HN LEU 63 14.12 +/- 0.57 0.011% * 0.0768% (0.20 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 904 (2.45, 7.59, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.25, residual support = 42.5: HB3 ASP- 62 - HN LEU 63 3.30 +/- 0.48 99.977% * 98.9528% (0.95 5.25 42.49) = 100.000% kept HG3 MET 96 - HN LEU 63 14.33 +/- 0.43 0.019% * 0.3680% (0.92 0.02 0.69) = 0.000% HB3 ASP- 86 - HN LEU 63 21.63 +/- 0.82 0.002% * 0.2257% (0.57 0.02 0.02) = 0.000% HG2 GLU- 36 - HN LEU 63 23.36 +/- 1.78 0.001% * 0.2895% (0.73 0.02 0.02) = 0.000% HG2 GLU- 29 - HN LEU 63 23.22 +/- 1.04 0.001% * 0.1639% (0.41 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.07 A, kept. Peak 905 (1.35, 7.59, 120.97 ppm): 17 chemical-shift based assignments, quality = 0.726, support = 7.91, residual support = 242.5: O HB2 LEU 63 - HN LEU 63 2.19 +/- 0.10 99.756% * 97.0753% (0.73 7.91 242.47) = 100.000% kept HG3 LYS+ 65 - HN LEU 63 6.69 +/- 0.71 0.170% * 0.0843% (0.25 0.02 1.45) = 0.000% HB3 ASP- 44 - HN LEU 63 8.88 +/- 0.62 0.026% * 0.2824% (0.84 0.02 0.02) = 0.000% HB VAL 42 - HN LEU 63 8.50 +/- 0.34 0.032% * 0.0843% (0.25 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 63 12.08 +/- 0.67 0.004% * 0.3351% (0.99 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 63 12.18 +/- 0.46 0.004% * 0.3198% (0.95 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 63 14.80 +/- 0.75 0.001% * 0.3351% (0.99 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 63 12.63 +/- 0.50 0.003% * 0.1044% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 63 13.43 +/- 0.69 0.002% * 0.1390% (0.41 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 63 16.97 +/- 0.26 0.000% * 0.3374% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 63 15.55 +/- 0.58 0.001% * 0.1779% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 63 16.78 +/- 0.74 0.001% * 0.1269% (0.38 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 63 19.48 +/- 0.89 0.000% * 0.2051% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 63 16.53 +/- 0.73 0.001% * 0.0592% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN LEU 63 19.37 +/- 0.43 0.000% * 0.1516% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 63 18.09 +/- 1.09 0.000% * 0.0669% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 63 21.74 +/- 1.36 0.000% * 0.1153% (0.34 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 906 (1.07, 7.59, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 7.52, residual support = 242.5: HG LEU 63 - HN LEU 63 2.96 +/- 0.52 99.693% * 99.5007% (1.00 7.52 242.47) = 100.000% kept QG1 VAL 107 - HN LEU 63 8.93 +/- 0.48 0.250% * 0.0465% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN LEU 63 11.82 +/- 1.12 0.054% * 0.1927% (0.73 0.02 0.02) = 0.000% QG2 VAL 24 - HN LEU 63 18.95 +/- 0.43 0.002% * 0.2601% (0.98 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 3 structures by 0.15 A, kept. Peak 907 (0.88, 7.59, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 7.58, residual support = 242.5: O HB3 LEU 63 - HN LEU 63 3.43 +/- 0.11 94.506% * 99.4064% (0.97 7.58 242.47) = 99.995% kept QG1 VAL 18 - HN LEU 63 7.20 +/- 0.56 1.265% * 0.1430% (0.53 0.02 0.02) = 0.002% QD1 LEU 123 - HN LEU 63 6.36 +/- 0.81 2.838% * 0.0605% (0.22 0.02 0.02) = 0.002% QG1 VAL 70 - HN LEU 63 7.34 +/- 0.71 1.270% * 0.1118% (0.41 0.02 0.02) = 0.002% QD1 LEU 71 - HN LEU 63 11.04 +/- 1.02 0.104% * 0.0605% (0.22 0.02 0.02) = 0.000% QG1 VAL 108 - HN LEU 63 14.47 +/- 0.63 0.017% * 0.2177% (0.80 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 908 (0.58, 7.59, 120.97 ppm): 9 chemical-shift based assignments, quality = 0.872, support = 6.96, residual support = 242.5: QD1 LEU 63 - HN LEU 63 3.46 +/- 0.33 59.234% * 48.1005% (0.90 6.57 242.47) = 59.062% kept QD2 LEU 63 - HN LEU 63 3.74 +/- 0.62 38.396% * 51.4283% (0.84 7.54 242.47) = 40.934% kept QD2 LEU 115 - HN LEU 63 6.28 +/- 0.65 2.214% * 0.0925% (0.57 0.02 0.02) = 0.004% QD1 LEU 73 - HN LEU 63 11.66 +/- 0.42 0.042% * 0.1465% (0.90 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 63 12.35 +/- 0.63 0.033% * 0.0504% (0.31 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 63 12.29 +/- 0.40 0.032% * 0.0454% (0.28 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 63 11.96 +/- 0.69 0.038% * 0.0252% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 63 16.55 +/- 0.74 0.005% * 0.0859% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 63 17.04 +/- 1.68 0.006% * 0.0252% (0.15 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 909 (2.65, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.845, support = 3.84, residual support = 41.0: O HB2 ASP- 62 - HN ASP- 62 2.52 +/- 0.28 99.993% * 99.6576% (0.84 3.84 41.03) = 100.000% kept HB2 PRO 52 - HN ASP- 62 14.69 +/- 0.72 0.003% * 0.2375% (0.39 0.02 0.02) = 0.000% QB ASP- 113 - HN ASP- 62 14.24 +/- 0.56 0.004% * 0.1048% (0.17 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 910 (2.45, 7.86, 120.86 ppm): 5 chemical-shift based assignments, quality = 0.815, support = 3.84, residual support = 41.0: O HB3 ASP- 62 - HN ASP- 62 2.48 +/- 0.32 99.998% * 98.5738% (0.82 3.84 41.03) = 100.000% kept HG3 MET 96 - HN ASP- 62 15.90 +/- 0.41 0.002% * 0.5013% (0.80 0.02 0.02) = 0.000% HB3 ASP- 86 - HN ASP- 62 22.63 +/- 0.69 0.000% * 0.3074% (0.49 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 62 25.22 +/- 1.84 0.000% * 0.3943% (0.63 0.02 0.02) = 0.000% HG2 GLU- 29 - HN ASP- 62 24.30 +/- 1.03 0.000% * 0.2232% (0.35 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 911 (1.84, 7.86, 120.86 ppm): 14 chemical-shift based assignments, quality = 0.378, support = 0.0193, residual support = 0.0193: QB LYS+ 66 - HN ASP- 62 6.15 +/- 0.61 88.581% * 5.0993% (0.32 0.02 0.02) = 80.848% kept HG LEU 123 - HN ASP- 62 10.20 +/- 0.58 4.884% * 12.8527% (0.82 0.02 0.02) = 11.235% kept HG3 PRO 68 - HN ASP- 62 12.44 +/- 0.85 1.945% * 8.7895% (0.56 0.02 0.02) = 3.060% kept HG2 ARG+ 54 - HN ASP- 62 13.22 +/- 0.95 1.131% * 7.6923% (0.49 0.02 0.02) = 1.557% kept HB3 ASP- 105 - HN ASP- 62 14.37 +/- 0.53 0.596% * 7.1484% (0.45 0.02 0.02) = 0.762% HB3 PRO 52 - HN ASP- 62 16.13 +/- 0.76 0.331% * 12.8527% (0.82 0.02 0.02) = 0.761% HG2 PRO 93 - HN ASP- 62 13.06 +/- 1.00 1.195% * 2.3795% (0.15 0.02 0.02) = 0.509% QB LYS+ 106 - HN ASP- 62 14.18 +/- 0.45 0.643% * 3.3879% (0.21 0.02 0.02) = 0.390% HB VAL 41 - HN ASP- 62 16.38 +/- 0.30 0.274% * 7.6923% (0.49 0.02 0.02) = 0.377% QB LYS+ 33 - HN ASP- 62 17.74 +/- 0.56 0.172% * 5.5858% (0.35 0.02 0.02) = 0.172% HG12 ILE 103 - HN ASP- 62 19.57 +/- 0.89 0.093% * 9.8662% (0.63 0.02 0.02) = 0.164% HB ILE 103 - HN ASP- 62 20.74 +/- 0.57 0.065% * 8.2409% (0.52 0.02 0.02) = 0.096% HB3 GLN 90 - HN ASP- 62 22.11 +/- 0.46 0.046% * 4.6346% (0.29 0.02 0.02) = 0.038% QB LYS+ 81 - HN ASP- 62 22.08 +/- 0.32 0.046% * 3.7777% (0.24 0.02 0.02) = 0.031% Distance limit 4.18 A violated in 20 structures by 1.88 A, eliminated. Peak unassigned. Peak 912 (1.42, 7.86, 120.86 ppm): 12 chemical-shift based assignments, quality = 0.796, support = 2.79, residual support = 8.32: QB ALA 61 - HN ASP- 62 2.66 +/- 0.14 98.533% * 94.7960% (0.80 2.79 8.32) = 99.993% kept QG LYS+ 66 - HN ASP- 62 5.83 +/- 1.00 1.354% * 0.4468% (0.52 0.02 0.02) = 0.006% HB3 LEU 67 - HN ASP- 62 9.56 +/- 0.75 0.058% * 0.5898% (0.69 0.02 0.02) = 0.000% QB ALA 110 - HN ASP- 62 11.09 +/- 0.60 0.020% * 0.7366% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 11.75 +/- 0.53 0.014% * 0.3585% (0.42 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 14.02 +/- 0.72 0.005% * 0.7301% (0.85 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 13.02 +/- 0.33 0.008% * 0.3028% (0.35 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 14.99 +/- 0.97 0.004% * 0.3875% (0.45 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 19.92 +/- 1.20 0.001% * 0.7349% (0.86 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 15.84 +/- 0.38 0.002% * 0.1837% (0.21 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 20.44 +/- 1.24 0.001% * 0.5060% (0.59 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 23.57 +/- 1.17 0.000% * 0.2273% (0.27 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 913 (1.82, 7.59, 120.97 ppm): 10 chemical-shift based assignments, quality = 0.85, support = 1.57, residual support = 3.41: QB LYS+ 65 - HN LEU 63 4.84 +/- 0.34 44.362% * 55.0287% (0.76 1.93 1.45) = 52.552% kept QB LYS+ 66 - HN LEU 63 4.68 +/- 0.56 53.427% * 41.2420% (0.95 1.17 5.59) = 47.433% kept HG LEU 123 - HN LEU 63 8.48 +/- 0.67 1.485% * 0.2796% (0.38 0.02 0.02) = 0.009% HB2 LEU 71 - HN LEU 63 11.91 +/- 0.46 0.181% * 0.5410% (0.73 0.02 0.02) = 0.002% HG2 PRO 93 - HN LEU 63 13.74 +/- 0.99 0.081% * 0.7384% (0.99 0.02 0.02) = 0.001% HB3 GLN 17 - HN LEU 63 10.81 +/- 0.80 0.359% * 0.1659% (0.22 0.02 0.02) = 0.001% HB VAL 41 - HN LEU 63 14.45 +/- 0.27 0.055% * 0.5966% (0.80 0.02 0.02) = 0.001% QB LYS+ 102 - HN LEU 63 18.13 +/- 0.63 0.015% * 0.6462% (0.87 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 63 17.76 +/- 0.89 0.017% * 0.4820% (0.65 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 63 17.29 +/- 0.79 0.020% * 0.2796% (0.38 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 914 (3.93, 7.72, 117.18 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 5.03, residual support = 41.6: O HA PHE 60 - HN ALA 61 3.61 +/- 0.02 99.808% * 97.6350% (0.69 5.03 41.62) = 99.999% kept QB SER 117 - HN ALA 61 13.49 +/- 0.32 0.037% * 0.5601% (0.99 0.02 0.02) = 0.000% HB THR 94 - HN ALA 61 12.79 +/- 0.39 0.051% * 0.3882% (0.69 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 61 14.51 +/- 0.60 0.024% * 0.4720% (0.84 0.02 0.02) = 0.000% HA ALA 120 - HN ALA 61 12.79 +/- 0.45 0.052% * 0.1928% (0.34 0.02 0.02) = 0.000% HA LYS+ 121 - HN ALA 61 15.99 +/- 0.37 0.013% * 0.4319% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN ALA 61 15.84 +/- 0.53 0.014% * 0.3200% (0.57 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 915 (3.74, 7.72, 117.18 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.74, residual support = 17.9: O HA ALA 61 - HN ALA 61 2.79 +/- 0.03 98.029% * 98.6148% (0.95 2.74 17.88) = 99.990% kept HD3 PRO 58 - HN ALA 61 5.40 +/- 0.21 1.947% * 0.4916% (0.65 0.02 1.14) = 0.010% HD2 PRO 68 - HN ALA 61 12.53 +/- 0.90 0.014% * 0.6085% (0.80 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 61 12.80 +/- 0.40 0.011% * 0.2852% (0.38 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 916 (3.41, 7.72, 117.18 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.87, residual support = 41.6: HB2 PHE 60 - HN ALA 61 2.89 +/- 0.35 99.860% * 99.4649% (0.84 4.87 41.62) = 100.000% kept HB THR 46 - HN ALA 61 8.98 +/- 0.47 0.138% * 0.0967% (0.20 0.02 0.02) = 0.000% HB2 TRP 87 - HN ALA 61 17.47 +/- 0.42 0.002% * 0.4384% (0.90 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 917 (2.97, 7.72, 117.18 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.03, residual support = 41.6: HB3 PHE 60 - HN ALA 61 3.24 +/- 0.58 99.941% * 99.1973% (0.98 5.03 41.62) = 100.000% kept HB2 PHE 97 - HN ALA 61 13.14 +/- 0.49 0.036% * 0.1654% (0.41 0.02 0.02) = 0.000% QE LYS+ 106 - HN ALA 61 15.53 +/- 0.74 0.012% * 0.3490% (0.87 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 61 16.17 +/- 0.44 0.009% * 0.1510% (0.38 0.02 0.02) = 0.000% HB2 ASN 35 - HN ALA 61 22.74 +/- 0.91 0.001% * 0.1373% (0.34 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.01 A, kept. Peak 918 (1.44, 7.72, 117.18 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 4.0, residual support = 17.9: O QB ALA 61 - HN ALA 61 2.10 +/- 0.07 99.902% * 95.4549% (0.73 4.00 17.88) = 99.999% kept QG LYS+ 66 - HN ALA 61 8.01 +/- 0.99 0.045% * 0.6449% (0.98 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 61 8.79 +/- 0.81 0.023% * 0.3990% (0.61 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 61 10.59 +/- 0.74 0.007% * 0.5707% (0.87 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 61 9.94 +/- 0.55 0.010% * 0.3202% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 61 11.60 +/- 0.37 0.004% * 0.6521% (0.99 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 61 11.25 +/- 1.31 0.006% * 0.3202% (0.49 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 61 12.86 +/- 0.77 0.002% * 0.2705% (0.41 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 61 14.20 +/- 0.76 0.001% * 0.3990% (0.61 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 61 17.58 +/- 1.24 0.000% * 0.3461% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 61 23.22 +/- 1.09 0.000% * 0.6223% (0.95 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 920 (3.72, 7.25, 119.50 ppm): 4 chemical-shift based assignments, quality = 0.756, support = 6.08, residual support = 37.7: HD3 PRO 58 - HN PHE 59 2.27 +/- 0.01 99.866% * 99.4978% (0.76 6.08 37.73) = 100.000% kept HA ALA 61 - HN PHE 59 6.86 +/- 0.12 0.131% * 0.1139% (0.26 0.02 0.87) = 0.000% HA VAL 75 - HN PHE 59 14.94 +/- 0.41 0.001% * 0.3223% (0.74 0.02 0.02) = 0.000% HD2 PRO 68 - HN PHE 59 14.80 +/- 1.09 0.001% * 0.0661% (0.15 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 921 (3.33, 7.25, 119.50 ppm): 6 chemical-shift based assignments, quality = 0.765, support = 4.37, residual support = 55.7: O HB2 PHE 59 - HN PHE 59 2.38 +/- 0.28 99.751% * 98.1852% (0.76 4.37 55.69) = 99.999% kept QB PHE 55 - HN PHE 59 6.98 +/- 0.66 0.173% * 0.4288% (0.73 0.02 0.02) = 0.001% HB3 CYS 53 - HN PHE 59 9.03 +/- 0.76 0.051% * 0.3114% (0.53 0.02 0.02) = 0.000% HD3 PRO 93 - HN PHE 59 11.39 +/- 0.64 0.009% * 0.3932% (0.67 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN PHE 59 11.11 +/- 1.43 0.012% * 0.2749% (0.47 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 59 13.96 +/- 0.82 0.003% * 0.4065% (0.69 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 922 (3.17, 7.25, 119.50 ppm): 3 chemical-shift based assignments, quality = 0.669, support = 4.98, residual support = 55.7: O HB3 PHE 59 - HN PHE 59 2.38 +/- 0.25 99.932% * 99.8371% (0.67 4.98 55.69) = 100.000% kept HB2 PHE 95 - HN PHE 59 8.29 +/- 0.53 0.067% * 0.0714% (0.12 0.02 0.02) = 0.000% HB3 TRP 49 - HN PHE 59 17.78 +/- 0.63 0.001% * 0.0915% (0.15 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 923 (2.38, 7.25, 119.50 ppm): 6 chemical-shift based assignments, quality = 0.192, support = 6.28, residual support = 37.7: O HB2 PRO 58 - HN PHE 59 3.67 +/- 0.52 98.743% * 95.4496% (0.19 6.28 37.73) = 99.987% kept HB2 GLN 116 - HN PHE 59 8.29 +/- 0.62 1.192% * 1.0182% (0.64 0.02 0.02) = 0.013% HB3 PHE 97 - HN PHE 59 13.56 +/- 0.56 0.054% * 0.8374% (0.53 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 59 18.94 +/- 0.98 0.008% * 0.9761% (0.62 0.02 0.02) = 0.000% HB2 GLU- 100 - HN PHE 59 23.81 +/- 0.55 0.002% * 1.1253% (0.71 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 59 23.73 +/- 0.69 0.002% * 0.5934% (0.38 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.05 A, kept. Peak 924 (2.08, 7.25, 119.50 ppm): 8 chemical-shift based assignments, quality = 0.756, support = 6.28, residual support = 37.7: HG2 PRO 58 - HN PHE 59 2.93 +/- 0.28 99.724% * 98.7242% (0.76 6.28 37.73) = 100.000% kept HB2 PRO 93 - HN PHE 59 8.61 +/- 0.51 0.169% * 0.1319% (0.32 0.02 0.02) = 0.000% HG3 PRO 52 - HN PHE 59 12.35 +/- 0.85 0.020% * 0.3144% (0.76 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN PHE 59 10.18 +/- 0.99 0.070% * 0.0562% (0.14 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 59 13.39 +/- 0.71 0.012% * 0.0434% (0.10 0.02 0.02) = 0.000% HB2 PRO 68 - HN PHE 59 16.46 +/- 0.87 0.004% * 0.0892% (0.21 0.02 0.02) = 0.000% HB2 GLU- 14 - HN PHE 59 21.45 +/- 0.99 0.001% * 0.3200% (0.77 0.02 0.02) = 0.000% HG2 MET 11 - HN PHE 59 29.00 +/- 2.24 0.000% * 0.3208% (0.77 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 925 (1.90, 7.25, 119.50 ppm): 8 chemical-shift based assignments, quality = 0.692, support = 6.28, residual support = 37.7: O HB3 PRO 58 - HN PHE 59 3.88 +/- 0.38 90.968% * 98.8006% (0.69 6.28 37.73) = 99.991% kept HB ILE 56 - HN PHE 59 5.91 +/- 0.33 8.879% * 0.0875% (0.19 0.02 17.53) = 0.009% HB2 MET 92 - HN PHE 59 13.31 +/- 1.04 0.078% * 0.2548% (0.56 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 59 13.49 +/- 0.48 0.061% * 0.0875% (0.19 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 59 18.96 +/- 0.55 0.008% * 0.1986% (0.44 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 59 21.11 +/- 1.11 0.004% * 0.1846% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 59 24.16 +/- 0.48 0.002% * 0.1317% (0.29 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 59 28.98 +/- 2.31 0.001% * 0.2548% (0.56 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 2 structures by 0.30 A, kept. Peak 926 (1.71, 7.25, 119.50 ppm): 9 chemical-shift based assignments, quality = 0.669, support = 4.08, residual support = 17.5: QG1 ILE 56 - HN PHE 59 4.14 +/- 0.70 99.284% * 97.6329% (0.67 4.08 17.53) = 99.998% kept HB3 MET 92 - HN PHE 59 12.51 +/- 0.52 0.179% * 0.2473% (0.35 0.02 0.02) = 0.000% QD LYS+ 106 - HN PHE 59 14.38 +/- 0.70 0.085% * 0.4417% (0.62 0.02 0.02) = 0.000% HB2 LEU 73 - HN PHE 59 14.15 +/- 0.40 0.089% * 0.3345% (0.47 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN PHE 59 12.75 +/- 0.72 0.155% * 0.1881% (0.26 0.02 0.02) = 0.000% HB2 LEU 123 - HN PHE 59 13.01 +/- 0.48 0.138% * 0.0851% (0.12 0.02 0.02) = 0.000% QD LYS+ 99 - HN PHE 59 17.53 +/- 0.69 0.023% * 0.4607% (0.64 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN PHE 59 18.84 +/- 0.94 0.015% * 0.4215% (0.59 0.02 0.02) = 0.000% HB ILE 89 - HN PHE 59 16.73 +/- 0.51 0.033% * 0.1881% (0.26 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 1 structures by 0.22 A, kept. Peak 927 (3.76, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.34, support = 0.0198, residual support = 1.93: HA ALA 61 - HN ALA 57 8.06 +/- 0.40 98.532% * 14.7090% (0.34 0.02 1.98) = 97.328% kept HD2 PRO 68 - HN ALA 57 17.49 +/- 1.03 1.013% * 22.6869% (0.53 0.02 0.02) = 1.544% kept HA VAL 24 - HN ALA 57 20.82 +/- 0.71 0.352% * 41.6148% (0.97 0.02 0.02) = 0.984% HA LYS+ 38 - HN ALA 57 25.42 +/- 1.02 0.103% * 20.9893% (0.49 0.02 0.02) = 0.145% Distance limit 3.41 A violated in 20 structures by 4.64 A, eliminated. Peak unassigned. Peak 928 (3.36, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.35, support = 0.02, residual support = 0.02: HB3 CYS 53 - HN ALA 57 6.26 +/- 0.74 70.515% * 30.3140% (0.34 0.02 0.02) = 70.452% kept HD2 ARG+ 54 - HN ALA 57 8.44 +/- 1.94 19.977% * 36.5352% (0.41 0.02 0.02) = 24.055% kept HD3 PRO 93 - HN ALA 57 9.01 +/- 0.69 9.244% * 17.5871% (0.20 0.02 0.02) = 5.358% kept HD3 PRO 68 - HN ALA 57 16.66 +/- 0.89 0.264% * 15.5637% (0.18 0.02 0.02) = 0.135% Distance limit 4.34 A violated in 18 structures by 1.54 A, eliminated. Peak unassigned. Peak 929 (1.90, 7.41, 127.14 ppm): 8 chemical-shift based assignments, quality = 0.568, support = 4.51, residual support = 22.3: HB ILE 56 - HN ALA 57 4.18 +/- 0.31 76.326% * 23.6604% (0.25 4.79 19.99) = 50.749% kept HB3 PRO 58 - HN ALA 57 5.19 +/- 0.26 23.341% * 75.0837% (0.90 4.23 24.68) = 49.249% kept HB2 MET 92 - HN ALA 57 11.16 +/- 1.13 0.250% * 0.2878% (0.73 0.02 0.02) = 0.002% HB3 MET 96 - HN ALA 57 13.82 +/- 1.02 0.069% * 0.0988% (0.25 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 57 19.49 +/- 0.80 0.008% * 0.2244% (0.57 0.02 0.02) = 0.000% HB3 GLU- 14 - HN ALA 57 21.83 +/- 1.23 0.004% * 0.2085% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 57 26.31 +/- 1.05 0.001% * 0.1487% (0.38 0.02 0.02) = 0.000% HG3 MET 11 - HN ALA 57 29.86 +/- 2.58 0.001% * 0.2878% (0.73 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.05 A, kept. Peak 930 (1.64, 7.41, 127.14 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 4.46, residual support = 22.7: O QB ALA 57 - HN ALA 57 2.54 +/- 0.47 99.840% * 97.6828% (0.92 4.46 22.75) = 99.999% kept HD2 LYS+ 74 - HN ALA 57 8.69 +/- 0.65 0.123% * 0.4703% (0.99 0.02 0.02) = 0.001% QD LYS+ 65 - HN ALA 57 11.32 +/- 0.82 0.019% * 0.2310% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 57 13.81 +/- 0.68 0.007% * 0.4255% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 57 15.37 +/- 1.14 0.005% * 0.2496% (0.53 0.02 0.02) = 0.000% HB3 LEU 123 - HN ALA 57 16.70 +/- 1.46 0.003% * 0.3069% (0.65 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 57 18.64 +/- 0.90 0.001% * 0.1951% (0.41 0.02 0.02) = 0.000% QD LYS+ 33 - HN ALA 57 21.06 +/- 1.45 0.001% * 0.3069% (0.65 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 57 25.58 +/- 0.95 0.000% * 0.1319% (0.28 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.08 A, kept. Peak 931 (1.26, 7.41, 127.14 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 4.79, residual support = 20.0: QG2 ILE 56 - HN ALA 57 3.15 +/- 0.62 99.754% * 97.2051% (0.87 4.79 19.99) = 99.999% kept HG2 LYS+ 74 - HN ALA 57 9.84 +/- 0.79 0.171% * 0.2098% (0.45 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 57 12.42 +/- 1.18 0.049% * 0.4517% (0.97 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 57 16.95 +/- 0.93 0.006% * 0.4517% (0.97 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 57 16.52 +/- 0.66 0.007% * 0.3215% (0.69 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 57 17.65 +/- 0.79 0.004% * 0.3215% (0.69 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 57 18.17 +/- 0.94 0.004% * 0.1924% (0.41 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 57 19.20 +/- 0.61 0.003% * 0.1597% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 57 22.41 +/- 1.06 0.001% * 0.2278% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 57 28.25 +/- 1.03 0.000% * 0.4588% (0.98 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.05 A, kept. Peak 932 (2.88, 7.68, 113.30 ppm): 5 chemical-shift based assignments, quality = 0.363, support = 3.63, residual support = 61.2: O HB2 ASN 69 - HD21 ASN 69 2.65 +/- 0.43 99.849% * 98.2917% (0.36 3.63 61.18) = 99.999% kept QE LYS+ 66 - HD21 ASN 69 10.20 +/- 1.89 0.147% * 0.6988% (0.47 0.02 0.02) = 0.001% HB3 ASN 35 - HD21 ASN 69 15.18 +/- 1.74 0.004% * 0.4402% (0.30 0.02 0.02) = 0.000% HB2 ASP- 76 - HD21 ASN 69 24.54 +/- 1.01 0.000% * 0.4402% (0.30 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 69 28.66 +/- 1.07 0.000% * 0.1291% (0.09 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.02 A, kept. Peak 933 (0.88, 7.68, 113.30 ppm): 6 chemical-shift based assignments, quality = 0.318, support = 4.15, residual support = 28.0: QG1 VAL 70 - HD21 ASN 69 3.41 +/- 1.04 94.143% * 97.4977% (0.32 4.15 27.99) = 99.980% kept QD1 LEU 71 - HD21 ASN 69 8.95 +/- 1.56 4.308% * 0.2830% (0.19 0.02 0.02) = 0.013% QD1 LEU 123 - HD21 ASN 69 8.76 +/- 1.49 1.165% * 0.2830% (0.19 0.02 0.02) = 0.004% HB3 LEU 63 - HD21 ASN 69 9.44 +/- 1.10 0.294% * 0.8297% (0.56 0.02 0.02) = 0.003% QG1 VAL 18 - HD21 ASN 69 12.19 +/- 0.91 0.087% * 0.5699% (0.39 0.02 0.02) = 0.001% QG1 VAL 108 - HD21 ASN 69 20.43 +/- 1.08 0.003% * 0.5367% (0.36 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 1 structures by 0.09 A, kept. Peak 934 (4.37, 7.68, 113.30 ppm): 7 chemical-shift based assignments, quality = 0.36, support = 0.0198, residual support = 0.0198: HA LEU 123 - HD21 ASN 69 9.59 +/- 1.84 30.295% * 14.3693% (0.39 0.02 0.02) = 51.205% kept HA LYS+ 99 - HD21 ASN 69 10.30 +/- 1.98 9.870% * 19.7883% (0.53 0.02 0.02) = 22.974% kept HA LEU 40 - HD21 ASN 69 7.88 +/- 2.05 55.503% * 2.8311% (0.08 0.02 0.02) = 18.483% kept HA ASN 35 - HD21 ASN 69 12.96 +/- 1.90 2.442% * 17.4728% (0.47 0.02 0.02) = 5.018% kept HA PHE 59 - HD21 ASN 69 15.07 +/- 0.98 1.521% * 8.6000% (0.23 0.02 0.02) = 1.538% kept HA ILE 56 - HD21 ASN 69 20.12 +/- 1.02 0.245% * 16.7505% (0.45 0.02 0.02) = 0.483% HA ASP- 113 - HD21 ASN 69 22.36 +/- 1.25 0.126% * 20.1881% (0.54 0.02 0.02) = 0.298% Distance limit 4.67 A violated in 17 structures by 2.21 A, eliminated. Peak unassigned. Peak 935 (3.33, 7.59, 115.08 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 4.28, residual support = 15.8: QB PHE 55 - HN ILE 56 2.87 +/- 0.37 92.803% * 97.6878% (0.97 4.28 15.84) = 99.965% kept HB3 CYS 53 - HN ILE 56 5.03 +/- 0.29 4.222% * 0.4568% (0.97 0.02 0.02) = 0.021% HB2 PHE 59 - HN ILE 56 6.49 +/- 0.95 1.423% * 0.3618% (0.76 0.02 17.53) = 0.006% HD3 PRO 93 - HN ILE 56 6.70 +/- 0.70 0.778% * 0.4723% (1.00 0.02 0.02) = 0.004% HD2 ARG+ 54 - HN ILE 56 6.97 +/- 0.49 0.765% * 0.4370% (0.92 0.02 0.02) = 0.004% HD3 PRO 68 - HN ILE 56 19.67 +/- 1.00 0.001% * 0.4692% (0.99 0.02 0.02) = 0.000% HD3 PRO 93 - HZ2 TRP 87 17.45 +/- 0.38 0.002% * 0.0205% (0.04 0.02 0.02) = 0.000% HB2 PHE 59 - HZ2 TRP 87 17.23 +/- 0.73 0.002% * 0.0157% (0.03 0.02 0.02) = 0.000% HB3 CYS 53 - HZ2 TRP 87 18.32 +/- 0.83 0.002% * 0.0198% (0.04 0.02 0.02) = 0.000% QB PHE 55 - HZ2 TRP 87 20.08 +/- 0.89 0.001% * 0.0198% (0.04 0.02 0.02) = 0.000% HD3 PRO 68 - HZ2 TRP 87 21.05 +/- 1.00 0.001% * 0.0204% (0.04 0.02 0.02) = 0.000% HD2 ARG+ 54 - HZ2 TRP 87 25.80 +/- 0.74 0.000% * 0.0190% (0.04 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.04 A, kept. Peak 936 (1.89, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.867, support = 5.25, residual support = 115.3: O HB ILE 56 - HN ILE 56 2.41 +/- 0.23 98.576% * 97.3067% (0.87 5.25 115.30) = 99.998% kept HG2 ARG+ 54 - HN ILE 56 5.75 +/- 1.01 1.066% * 0.0748% (0.18 0.02 0.02) = 0.001% HB3 PRO 58 - HN ILE 56 7.59 +/- 0.52 0.109% * 0.3421% (0.80 0.02 0.10) = 0.000% HB2 MET 92 - HN ILE 56 8.80 +/- 1.22 0.065% * 0.4042% (0.95 0.02 0.02) = 0.000% HB3 GLN 30 - HZ2 TRP 87 8.87 +/- 0.66 0.052% * 0.0185% (0.04 0.02 0.02) = 0.000% QB LYS+ 106 - HN ILE 56 13.21 +/- 0.63 0.004% * 0.1916% (0.45 0.02 0.02) = 0.000% QB LYS+ 106 - HZ2 TRP 87 8.86 +/- 0.38 0.057% * 0.0083% (0.02 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 56 16.29 +/- 0.83 0.001% * 0.1457% (0.34 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 87 9.32 +/- 0.38 0.037% * 0.0029% (0.01 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 56 18.41 +/- 0.66 0.001% * 0.1757% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HN ILE 56 21.34 +/- 0.84 0.000% * 0.4263% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ILE 56 16.63 +/- 0.55 0.001% * 0.0846% (0.20 0.02 0.02) = 0.000% QB LYS+ 81 - HZ2 TRP 87 11.55 +/- 0.24 0.010% * 0.0076% (0.02 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 87 12.11 +/- 0.52 0.008% * 0.0052% (0.01 0.02 0.02) = 0.000% HB3 GLN 90 - HZ2 TRP 87 13.39 +/- 1.35 0.004% * 0.0063% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 38 - HZ2 TRP 87 16.71 +/- 0.48 0.001% * 0.0179% (0.04 0.02 0.02) = 0.000% QB LYS+ 33 - HN ILE 56 23.08 +/- 0.77 0.000% * 0.1188% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ILE 56 28.57 +/- 0.69 0.000% * 0.4124% (0.97 0.02 0.02) = 0.000% HB2 MET 92 - HZ2 TRP 87 17.41 +/- 0.65 0.001% * 0.0175% (0.04 0.02 0.02) = 0.000% HB3 ASP- 105 - HZ2 TRP 87 13.60 +/- 0.52 0.004% * 0.0037% (0.01 0.02 0.02) = 0.000% HB ILE 103 - HN ILE 56 21.72 +/- 0.63 0.000% * 0.0659% (0.15 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 56 21.88 +/- 1.45 0.000% * 0.0578% (0.14 0.02 0.02) = 0.000% HB ILE 56 - HZ2 TRP 87 18.49 +/- 0.87 0.001% * 0.0161% (0.04 0.02 0.02) = 0.000% HB3 PRO 58 - HZ2 TRP 87 22.47 +/- 0.71 0.000% * 0.0148% (0.03 0.02 0.02) = 0.000% HG3 MET 11 - HN ILE 56 32.40 +/- 2.77 0.000% * 0.0659% (0.15 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 87 21.76 +/- 1.46 0.000% * 0.0025% (0.01 0.02 0.02) = 0.000% HG2 ARG+ 54 - HZ2 TRP 87 23.96 +/- 0.66 0.000% * 0.0032% (0.01 0.02 0.02) = 0.000% HG3 MET 11 - HZ2 TRP 87 27.44 +/- 4.06 0.000% * 0.0029% (0.01 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 937 (1.71, 7.59, 115.08 ppm): 18 chemical-shift based assignments, quality = 0.867, support = 4.75, residual support = 115.3: QG1 ILE 56 - HN ILE 56 4.11 +/- 0.07 95.354% * 97.8541% (0.87 4.75 115.30) = 99.995% kept HB3 MET 92 - HN ILE 56 8.40 +/- 0.68 1.523% * 0.2131% (0.45 0.02 0.02) = 0.003% HD2 LYS+ 111 - HN ILE 56 11.04 +/- 0.66 0.270% * 0.1621% (0.34 0.02 2.28) = 0.000% QD LYS+ 106 - HN ILE 56 15.09 +/- 0.76 0.040% * 0.3805% (0.80 0.02 0.02) = 0.000% HB2 LEU 73 - HZ2 TRP 87 9.23 +/- 0.75 0.862% * 0.0125% (0.03 0.02 0.02) = 0.000% QD LYS+ 106 - HZ2 TRP 87 10.25 +/- 1.25 0.568% * 0.0165% (0.03 0.02 0.02) = 0.000% HB2 LEU 73 - HN ILE 56 15.99 +/- 0.71 0.028% * 0.2882% (0.61 0.02 0.02) = 0.000% HB ILE 89 - HZ2 TRP 87 8.74 +/- 0.26 1.044% * 0.0070% (0.01 0.02 16.56) = 0.000% HB ILE 89 - HN ILE 56 15.09 +/- 0.59 0.040% * 0.1621% (0.34 0.02 0.02) = 0.000% QD LYS+ 99 - HN ILE 56 21.36 +/- 0.66 0.005% * 0.3969% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 99 - HZ2 TRP 87 12.82 +/- 0.50 0.108% * 0.0158% (0.03 0.02 0.02) = 0.000% QD LYS+ 99 - HZ2 TRP 87 13.64 +/- 0.48 0.074% * 0.0172% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN ILE 56 22.70 +/- 0.66 0.003% * 0.3632% (0.76 0.02 0.02) = 0.000% HB2 LEU 123 - HN ILE 56 18.23 +/- 0.55 0.013% * 0.0733% (0.15 0.02 0.02) = 0.000% QG1 ILE 56 - HZ2 TRP 87 15.32 +/- 0.88 0.037% * 0.0179% (0.04 0.02 0.02) = 0.000% HB3 MET 92 - HZ2 TRP 87 16.55 +/- 0.29 0.022% * 0.0092% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 111 - HZ2 TRP 87 22.69 +/- 0.48 0.003% * 0.0070% (0.01 0.02 0.02) = 0.000% HB2 LEU 123 - HZ2 TRP 87 22.45 +/- 1.08 0.004% * 0.0032% (0.01 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.29 A, kept. Peak 938 (1.45, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.196, support = 0.948, residual support = 6.6: QB ALA 110 - HN ILE 56 3.84 +/- 0.52 91.008% * 47.7810% (0.20 0.96 6.68) = 98.834% kept HB3 LEU 115 - HN ILE 56 7.44 +/- 0.71 2.412% * 17.4436% (0.92 0.08 0.02) = 0.956% HG LEU 115 - HN ILE 56 7.67 +/- 1.01 2.909% * 1.8896% (0.38 0.02 0.02) = 0.125% QB ALA 61 - HN ILE 56 7.93 +/- 0.52 1.614% * 1.8896% (0.38 0.02 0.02) = 0.069% QG LYS+ 66 - HN ILE 56 14.12 +/- 1.14 0.050% * 3.6559% (0.73 0.02 0.02) = 0.004% QB ALA 120 - HN ILE 56 13.67 +/- 0.64 0.062% * 1.8896% (0.38 0.02 0.02) = 0.003% HG LEU 73 - HZ2 TRP 87 9.58 +/- 0.67 0.464% * 0.1960% (0.04 0.02 0.02) = 0.002% HG LEU 73 - HN ILE 56 17.35 +/- 0.77 0.013% * 4.5152% (0.90 0.02 0.02) = 0.001% HG LEU 80 - HZ2 TRP 87 8.92 +/- 1.18 1.037% * 0.0486% (0.01 0.02 0.02) = 0.001% HG LEU 67 - HN ILE 56 18.77 +/- 1.85 0.010% * 4.2053% (0.84 0.02 0.02) = 0.001% HG LEU 40 - HN ILE 56 19.86 +/- 0.94 0.006% * 4.6476% (0.92 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 56 18.35 +/- 0.76 0.009% * 2.6488% (0.53 0.02 0.02) = 0.001% HG2 LYS+ 102 - HZ2 TRP 87 12.48 +/- 0.77 0.105% * 0.2109% (0.04 0.02 0.02) = 0.001% HG LEU 40 - HZ2 TRP 87 12.88 +/- 1.20 0.100% * 0.2017% (0.04 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 56 19.06 +/- 1.29 0.007% * 1.1209% (0.22 0.02 0.02) = 0.000% HB3 LEU 40 - HN ILE 56 20.37 +/- 1.07 0.005% * 0.9963% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 56 26.62 +/- 1.16 0.001% * 4.8588% (0.97 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 56 19.75 +/- 1.13 0.006% * 0.7768% (0.15 0.02 0.02) = 0.000% HB3 LEU 40 - HZ2 TRP 87 13.54 +/- 0.52 0.058% * 0.0432% (0.01 0.02 0.02) = 0.000% HB3 LEU 115 - HZ2 TRP 87 17.57 +/- 0.63 0.011% * 0.2017% (0.04 0.02 0.02) = 0.000% QB ALA 61 - HZ2 TRP 87 16.45 +/- 0.69 0.019% * 0.0820% (0.02 0.02 0.02) = 0.000% HG LEU 67 - HZ2 TRP 87 19.05 +/- 0.94 0.007% * 0.1825% (0.04 0.02 0.02) = 0.000% HB3 LEU 67 - HZ2 TRP 87 17.95 +/- 0.97 0.011% * 0.1150% (0.02 0.02 0.02) = 0.000% QB ALA 110 - HZ2 TRP 87 15.88 +/- 0.40 0.023% * 0.0432% (0.01 0.02 0.02) = 0.000% HG12 ILE 19 - HZ2 TRP 87 15.30 +/- 0.67 0.028% * 0.0337% (0.01 0.02 0.02) = 0.000% HG LEU 115 - HZ2 TRP 87 19.34 +/- 1.72 0.010% * 0.0820% (0.02 0.02 0.02) = 0.000% QG LYS+ 66 - HZ2 TRP 87 20.13 +/- 0.79 0.005% * 0.1587% (0.03 0.02 0.02) = 0.000% QB ALA 120 - HZ2 TRP 87 18.82 +/- 0.55 0.008% * 0.0820% (0.02 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 1 structures by 0.09 A, kept. Peak 939 (1.27, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 115.3: QG2 ILE 56 - HN ILE 56 2.86 +/- 0.26 99.606% * 98.2197% (1.00 5.76 115.30) = 100.000% kept QB ALA 91 - HN ILE 56 10.76 +/- 1.29 0.064% * 0.2476% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ILE 56 10.99 +/- 0.81 0.041% * 0.0675% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HZ2 TRP 87 8.71 +/- 0.45 0.155% * 0.0140% (0.04 0.02 0.02) = 0.000% QB ALA 34 - HN ILE 56 19.41 +/- 0.55 0.001% * 0.3226% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 56 19.12 +/- 0.62 0.001% * 0.2476% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN ILE 56 19.90 +/- 0.74 0.001% * 0.2206% (0.65 0.02 0.02) = 0.000% QG2 THR 23 - HZ2 TRP 87 11.88 +/- 0.64 0.022% * 0.0096% (0.03 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 56 18.95 +/- 1.04 0.001% * 0.1280% (0.38 0.02 0.02) = 0.000% QG2 THR 39 - HZ2 TRP 87 12.56 +/- 0.52 0.016% * 0.0107% (0.03 0.02 0.02) = 0.000% QG2 ILE 56 - HZ2 TRP 87 13.76 +/- 0.76 0.011% * 0.0148% (0.04 0.02 0.02) = 0.000% QB ALA 91 - HZ2 TRP 87 13.19 +/- 0.48 0.012% * 0.0107% (0.03 0.02 0.02) = 0.000% HG LEU 71 - HZ2 TRP 87 10.96 +/- 0.83 0.040% * 0.0026% (0.01 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 56 20.47 +/- 1.32 0.001% * 0.0597% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 74 - HZ2 TRP 87 13.30 +/- 0.82 0.011% * 0.0029% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 38 - HZ2 TRP 87 17.65 +/- 0.88 0.002% * 0.0140% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 99 - HZ2 TRP 87 14.06 +/- 0.65 0.009% * 0.0033% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 56 30.54 +/- 0.66 0.000% * 0.3226% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 56 24.36 +/- 1.16 0.000% * 0.0759% (0.22 0.02 0.02) = 0.000% HG13 ILE 19 - HZ2 TRP 87 16.16 +/- 0.71 0.004% * 0.0056% (0.02 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.05 A, kept. Peak 941 (3.34, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.915, support = 5.34, residual support = 62.1: HB3 CYS 53 - HN ARG+ 54 3.86 +/- 0.20 51.988% * 33.9888% (0.94 5.07 29.92) = 59.235% kept HD2 ARG+ 54 - HN ARG+ 54 4.67 +/- 0.27 17.568% * 45.9101% (0.95 6.79 162.54) = 27.038% kept QB PHE 55 - HN ARG+ 54 4.52 +/- 0.22 20.805% * 19.6627% (0.76 3.63 3.02) = 13.714% kept HD3 PRO 93 - HN ARG+ 54 6.53 +/- 0.53 2.554% * 0.1213% (0.85 0.02 0.02) = 0.010% HB2 PHE 59 - HN ASP- 62 5.49 +/- 0.21 6.463% * 0.0133% (0.09 0.02 5.98) = 0.003% HB2 PHE 59 - HN ARG+ 54 10.14 +/- 1.07 0.199% * 0.0712% (0.50 0.02 0.02) = 0.000% HD3 PRO 68 - HN ASP- 62 10.07 +/- 0.66 0.180% * 0.0220% (0.15 0.02 0.02) = 0.000% QB PHE 55 - HN ASP- 62 10.73 +/- 0.73 0.125% * 0.0203% (0.14 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASP- 62 11.87 +/- 0.86 0.069% * 0.0251% (0.18 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASP- 62 13.95 +/- 1.61 0.032% * 0.0253% (0.18 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASP- 62 15.04 +/- 0.54 0.015% * 0.0227% (0.16 0.02 0.02) = 0.000% HD3 PRO 68 - HN ARG+ 54 22.53 +/- 1.11 0.001% * 0.1173% (0.82 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.01 A, kept. Peak 944 (2.03, 7.87, 121.30 ppm): 28 chemical-shift based assignments, quality = 0.263, support = 6.47, residual support = 162.5: O HB2 ARG+ 54 - HN ARG+ 54 2.81 +/- 0.63 99.408% * 91.1692% (0.26 6.47 162.54) = 99.999% kept HB ILE 119 - HN ASP- 62 8.24 +/- 0.35 0.286% * 0.1074% (0.10 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 62 9.79 +/- 0.79 0.096% * 0.1378% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ARG+ 54 13.42 +/- 0.57 0.015% * 0.8121% (0.76 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 62 12.15 +/- 0.79 0.027% * 0.1881% (0.18 0.02 0.02) = 0.000% HB ILE 119 - HN ARG+ 54 15.54 +/- 0.59 0.006% * 0.5742% (0.54 0.02 0.02) = 0.000% HB VAL 108 - HN ARG+ 54 14.64 +/- 0.80 0.009% * 0.3459% (0.32 0.02 0.02) = 0.000% QB GLU- 114 - HN ARG+ 54 13.70 +/- 0.78 0.012% * 0.2258% (0.21 0.02 0.02) = 0.000% HB2 GLN 17 - HN ARG+ 54 17.74 +/- 1.20 0.003% * 0.7364% (0.69 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 62 13.40 +/- 0.42 0.015% * 0.1378% (0.13 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 62 11.49 +/- 0.88 0.044% * 0.0257% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASP- 62 15.17 +/- 0.64 0.007% * 0.1519% (0.14 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASP- 62 13.33 +/- 0.98 0.019% * 0.0528% (0.05 0.02 0.02) = 0.000% QB GLU- 114 - HN ASP- 62 13.32 +/- 0.83 0.015% * 0.0422% (0.04 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 62 12.95 +/- 0.43 0.019% * 0.0332% (0.03 0.02 0.02) = 0.000% QB GLU- 15 - HN ARG+ 54 22.23 +/- 0.82 0.001% * 0.7364% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HN ARG+ 54 23.39 +/- 1.01 0.001% * 0.8797% (0.82 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 62 17.88 +/- 0.62 0.003% * 0.1646% (0.15 0.02 0.02) = 0.000% HB3 PRO 68 - HN ARG+ 54 24.26 +/- 1.27 0.000% * 1.0052% (0.94 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 62 16.86 +/- 0.52 0.004% * 0.1074% (0.10 0.02 0.02) = 0.000% HB2 GLN 30 - HN ARG+ 54 22.95 +/- 0.99 0.001% * 0.5742% (0.54 0.02 0.02) = 0.000% HB ILE 19 - HN ARG+ 54 18.99 +/- 1.00 0.002% * 0.1776% (0.17 0.02 0.02) = 0.000% HB VAL 108 - HN ASP- 62 16.49 +/- 0.65 0.005% * 0.0647% (0.06 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ARG+ 54 27.13 +/- 0.90 0.000% * 0.5336% (0.50 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 62 22.29 +/- 1.13 0.001% * 0.1228% (0.11 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ARG+ 54 30.30 +/- 0.69 0.000% * 0.6561% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HN ARG+ 54 23.86 +/- 1.27 0.001% * 0.1373% (0.13 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 62 25.52 +/- 0.42 0.000% * 0.0998% (0.09 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.14 A, kept. Peak 945 (1.86, 7.87, 121.30 ppm): 26 chemical-shift based assignments, quality = 0.937, support = 6.63, residual support = 162.5: HG2 ARG+ 54 - HN ARG+ 54 3.23 +/- 0.36 91.500% * 97.0155% (0.94 6.63 162.54) = 99.989% kept HB ILE 56 - HN ARG+ 54 5.93 +/- 0.64 3.440% * 0.1437% (0.46 0.02 0.02) = 0.006% HB3 PRO 52 - HN ARG+ 54 5.42 +/- 0.12 4.695% * 0.0911% (0.29 0.02 0.02) = 0.005% HB ILE 56 - HN ASP- 62 10.13 +/- 0.40 0.118% * 0.0269% (0.09 0.02 0.02) = 0.000% QB LYS+ 106 - HN ARG+ 54 15.75 +/- 0.53 0.008% * 0.2647% (0.85 0.02 0.02) = 0.000% HG LEU 123 - HN ASP- 62 10.20 +/- 0.58 0.112% * 0.0170% (0.05 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 62 12.44 +/- 0.85 0.034% * 0.0533% (0.17 0.02 0.02) = 0.000% HB3 GLN 90 - HN ARG+ 54 16.35 +/- 0.70 0.006% * 0.2848% (0.91 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 62 13.22 +/- 0.95 0.027% * 0.0547% (0.18 0.02 0.02) = 0.000% QB LYS+ 81 - HN ARG+ 54 17.79 +/- 0.65 0.004% * 0.2724% (0.87 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASP- 62 14.37 +/- 0.53 0.014% * 0.0551% (0.18 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASP- 62 14.18 +/- 0.45 0.015% * 0.0495% (0.16 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ARG+ 54 20.23 +/- 0.50 0.002% * 0.2945% (0.94 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 62 17.74 +/- 0.56 0.004% * 0.0547% (0.18 0.02 0.02) = 0.000% HB ILE 103 - HN ARG+ 54 24.55 +/- 0.61 0.001% * 0.2893% (0.93 0.02 0.02) = 0.000% QB LYS+ 33 - HN ARG+ 54 24.65 +/- 0.85 0.001% * 0.2925% (0.94 0.02 0.02) = 0.000% HG3 PRO 68 - HN ARG+ 54 24.72 +/- 1.40 0.001% * 0.2848% (0.91 0.02 0.02) = 0.000% HG LEU 123 - HN ARG+ 54 20.64 +/- 1.03 0.002% * 0.0911% (0.29 0.02 0.02) = 0.000% HB3 PRO 52 - HN ASP- 62 16.13 +/- 0.76 0.007% * 0.0170% (0.05 0.02 0.02) = 0.000% HB ILE 103 - HN ASP- 62 20.74 +/- 0.57 0.002% * 0.0541% (0.17 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 62 22.11 +/- 0.46 0.001% * 0.0533% (0.17 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 62 22.08 +/- 0.32 0.001% * 0.0510% (0.16 0.02 0.02) = 0.000% HB3 GLN 30 - HN ARG+ 54 22.73 +/- 0.90 0.001% * 0.0584% (0.19 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 62 17.37 +/- 0.40 0.004% * 0.0109% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ASP- 62 21.98 +/- 0.53 0.001% * 0.0188% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ARG+ 54 31.49 +/- 0.74 0.000% * 0.1007% (0.32 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.08 A, kept. Peak 946 (1.42, 7.87, 121.30 ppm): 24 chemical-shift based assignments, quality = 0.163, support = 2.79, residual support = 8.32: QB ALA 61 - HN ASP- 62 2.66 +/- 0.14 97.286% * 72.1179% (0.16 2.79 8.32) = 99.939% kept QB ALA 110 - HN ARG+ 54 5.72 +/- 0.45 1.201% * 2.9948% (0.95 0.02 0.02) = 0.051% QG LYS+ 66 - HN ASP- 62 5.83 +/- 1.00 1.333% * 0.3399% (0.11 0.02 0.02) = 0.006% QB ALA 61 - HN ARG+ 54 9.42 +/- 0.62 0.056% * 2.7645% (0.87 0.02 0.02) = 0.002% HB3 LEU 67 - HN ASP- 62 9.56 +/- 0.75 0.057% * 0.4487% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ARG+ 54 13.13 +/- 0.97 0.008% * 1.4577% (0.46 0.02 0.02) = 0.000% QB ALA 110 - HN ASP- 62 11.09 +/- 0.60 0.020% * 0.5604% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 11.75 +/- 0.53 0.014% * 0.2728% (0.09 0.02 0.02) = 0.000% QG LYS+ 66 - HN ARG+ 54 16.82 +/- 1.11 0.002% * 1.8164% (0.57 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 14.02 +/- 0.72 0.005% * 0.5554% (0.18 0.02 0.02) = 0.000% HG LEU 80 - HN ARG+ 54 19.06 +/- 1.23 0.001% * 2.9882% (0.94 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 13.02 +/- 0.33 0.008% * 0.2304% (0.07 0.02 0.02) = 0.000% HB2 LEU 80 - HN ARG+ 54 19.04 +/- 1.26 0.001% * 2.0572% (0.65 0.02 0.02) = 0.000% HG12 ILE 19 - HN ARG+ 54 20.74 +/- 1.16 0.000% * 2.9683% (0.94 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 14.99 +/- 0.97 0.003% * 0.2948% (0.09 0.02 0.02) = 0.000% HB3 LEU 67 - HN ARG+ 54 21.20 +/- 0.74 0.000% * 2.3980% (0.76 0.02 0.02) = 0.000% HG LEU 73 - HN ARG+ 54 18.98 +/- 0.86 0.001% * 1.2312% (0.39 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ARG+ 54 21.85 +/- 0.88 0.000% * 1.5756% (0.50 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 19.92 +/- 1.20 0.001% * 0.5591% (0.18 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 15.84 +/- 0.38 0.002% * 0.1397% (0.04 0.02 0.02) = 0.000% QB LEU 98 - HN ARG+ 54 20.96 +/- 0.50 0.000% * 0.7468% (0.24 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 20.44 +/- 1.24 0.001% * 0.3849% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ARG+ 54 29.57 +/- 1.14 0.000% * 0.9243% (0.29 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 23.57 +/- 1.17 0.000% * 0.1730% (0.05 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 947 (3.96, 9.57, 121.38 ppm): 12 chemical-shift based assignments, quality = 0.399, support = 3.46, residual support = 13.3: HD2 PRO 52 - HN GLY 51 2.49 +/- 0.32 61.806% * 46.0345% (0.34 3.84 15.63) = 60.171% kept O HA2 GLY 51 - HN GLY 51 2.69 +/- 0.14 38.068% * 49.4711% (0.49 2.89 9.83) = 39.827% kept QB SER 48 - HN GLY 51 7.06 +/- 0.89 0.122% * 0.5368% (0.76 0.02 0.02) = 0.001% HB THR 94 - HN GLY 51 12.75 +/- 0.28 0.003% * 0.4544% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN GLY 51 17.88 +/- 0.77 0.000% * 0.6778% (0.97 0.02 0.02) = 0.000% HA LYS+ 65 - HN GLY 51 21.98 +/- 1.00 0.000% * 0.6484% (0.92 0.02 0.02) = 0.000% HA ALA 120 - HN GLY 51 24.23 +/- 0.84 0.000% * 0.6644% (0.95 0.02 0.02) = 0.000% QB SER 117 - HN GLY 51 19.44 +/- 0.62 0.000% * 0.1751% (0.25 0.02 0.02) = 0.000% HA2 GLY 16 - HN GLY 51 25.01 +/- 0.70 0.000% * 0.6778% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN GLY 51 19.06 +/- 0.87 0.000% * 0.1230% (0.18 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLY 51 26.45 +/- 0.72 0.000% * 0.3977% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN GLY 51 30.39 +/- 0.55 0.000% * 0.1390% (0.20 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 948 (2.79, 6.60, 121.96 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 1.27, residual support = 7.3: O QB CYS 50 - HN CYS 50 2.92 +/- 0.13 99.527% * 95.5694% (0.69 1.27 7.30) = 99.991% kept HB3 ASP- 78 - HN CYS 50 7.73 +/- 0.52 0.334% * 1.8281% (0.84 0.02 0.02) = 0.006% QE LYS+ 74 - HN CYS 50 9.34 +/- 1.33 0.138% * 1.5893% (0.73 0.02 0.02) = 0.002% HB3 HIS 122 - HN CYS 50 23.90 +/- 0.68 0.000% * 0.3377% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYS 50 29.07 +/- 0.57 0.000% * 0.6755% (0.31 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.01 A, kept. Peak 949 (0.39, 6.60, 121.96 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 2.31, residual support = 11.2: QB ALA 47 - HN CYS 50 2.09 +/- 0.13 99.998% * 97.9798% (0.57 2.31 11.19) = 100.000% kept QB ALA 64 - HN CYS 50 15.44 +/- 0.61 0.001% * 1.0869% (0.73 0.02 0.02) = 0.000% QG1 VAL 42 - HN CYS 50 14.77 +/- 0.41 0.001% * 0.6711% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN CYS 50 15.74 +/- 0.99 0.001% * 0.2621% (0.18 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 950 (3.96, 6.63, 116.57 ppm): 12 chemical-shift based assignments, quality = 0.417, support = 3.91, residual support = 14.6: QB SER 48 - HN TRP 49 2.93 +/- 0.39 73.165% * 64.3188% (0.45 3.92 14.58) = 86.334% kept O HA SER 48 - HN TRP 49 3.58 +/- 0.06 23.738% * 31.3245% (0.22 3.85 14.58) = 13.642% kept HD2 PRO 52 - HN TRP 49 5.50 +/- 0.50 2.561% * 0.4732% (0.65 0.02 3.49) = 0.022% HA2 GLY 51 - HN TRP 49 6.94 +/- 0.69 0.517% * 0.1628% (0.22 0.02 0.02) = 0.002% HB THR 94 - HN TRP 49 12.73 +/- 0.47 0.012% * 0.2495% (0.34 0.02 0.02) = 0.000% QB SER 85 - HN TRP 49 15.59 +/- 0.74 0.003% * 0.7059% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN TRP 49 17.54 +/- 1.01 0.002% * 0.3007% (0.41 0.02 0.02) = 0.000% HA LYS+ 65 - HN TRP 49 23.62 +/- 0.75 0.000% * 0.7250% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN TRP 49 25.78 +/- 0.86 0.000% * 0.7059% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN TRP 49 26.85 +/- 0.43 0.000% * 0.5024% (0.69 0.02 0.02) = 0.000% HA GLN 32 - HN TRP 49 29.01 +/- 0.61 0.000% * 0.3279% (0.45 0.02 0.02) = 0.000% HA LYS+ 121 - HN TRP 49 28.67 +/- 0.31 0.000% * 0.2034% (0.28 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 952 (3.15, 6.63, 116.57 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.12, residual support = 75.4: O HB3 TRP 49 - HN TRP 49 2.65 +/- 0.24 99.998% * 99.4961% (0.80 4.12 75.38) = 100.000% kept HB3 PHE 59 - HN TRP 49 17.13 +/- 0.41 0.002% * 0.5039% (0.84 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 954 (3.96, 9.44, 119.76 ppm): 12 chemical-shift based assignments, quality = 0.419, support = 2.61, residual support = 9.77: O QB SER 48 - HN SER 48 2.21 +/- 0.05 77.047% * 62.5678% (0.45 2.61 9.77) = 87.164% kept O HA SER 48 - HN SER 48 2.71 +/- 0.04 22.847% * 31.0702% (0.22 2.61 9.77) = 12.835% kept HD2 PRO 52 - HN SER 48 7.05 +/- 0.45 0.084% * 0.6910% (0.65 0.02 0.02) = 0.001% HA2 GLY 51 - HN SER 48 9.26 +/- 0.47 0.015% * 0.2378% (0.22 0.02 0.02) = 0.000% QB SER 85 - HN SER 48 13.58 +/- 0.77 0.002% * 1.0308% (0.97 0.02 0.02) = 0.000% HB THR 94 - HN SER 48 11.45 +/- 0.60 0.004% * 0.3643% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN SER 48 15.72 +/- 1.10 0.001% * 0.4391% (0.41 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 48 23.14 +/- 0.73 0.000% * 1.0586% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 48 24.88 +/- 0.87 0.000% * 1.0308% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN SER 48 26.60 +/- 0.52 0.000% * 0.7337% (0.69 0.02 0.02) = 0.000% HA GLN 32 - HN SER 48 26.67 +/- 0.58 0.000% * 0.4789% (0.45 0.02 0.02) = 0.000% HA LYS+ 121 - HN SER 48 28.13 +/- 0.45 0.000% * 0.2970% (0.28 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 955 (0.38, 9.44, 119.76 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 4.08, residual support = 6.28: QB ALA 47 - HN SER 48 2.70 +/- 0.16 99.993% * 99.1199% (0.90 4.08 6.28) = 100.000% kept QG1 VAL 42 - HN SER 48 15.03 +/- 0.40 0.004% * 0.4339% (0.80 0.02 0.02) = 0.000% QB ALA 64 - HN SER 48 16.16 +/- 0.59 0.002% * 0.2034% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN SER 48 18.77 +/- 1.19 0.001% * 0.2429% (0.45 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 957 (3.40, 7.01, 120.97 ppm): 2 chemical-shift based assignments, quality = 0.829, support = 0.02, residual support = 0.02: HB2 PHE 60 - HN ALA 47 10.50 +/- 0.61 89.987% * 52.2208% (0.84 0.02 0.02) = 90.760% kept HB2 TRP 87 - HN ALA 47 15.24 +/- 0.38 10.013% * 47.7792% (0.76 0.02 0.02) = 9.240% kept Distance limit 4.05 A violated in 20 structures by 6.26 A, eliminated. Peak unassigned. Peak 958 (2.79, 7.01, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 2.89, residual support = 11.2: QB CYS 50 - HN ALA 47 3.30 +/- 0.61 94.882% * 98.3502% (0.97 2.89 11.19) = 99.967% kept QE LYS+ 74 - HN ALA 47 6.75 +/- 1.37 3.935% * 0.6921% (0.98 0.02 0.02) = 0.029% HB3 ASP- 78 - HN ALA 47 7.41 +/- 0.37 1.163% * 0.3437% (0.49 0.02 0.02) = 0.004% HB2 PHE 72 - HN ALA 47 15.08 +/- 0.88 0.019% * 0.1572% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ALA 47 26.11 +/- 0.38 0.001% * 0.4568% (0.65 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 2 structures by 0.11 A, kept. Peak 959 (0.74, 7.01, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.2, residual support = 12.7: QG2 THR 46 - HN ALA 47 2.83 +/- 0.42 99.924% * 97.5696% (0.97 3.20 12.68) = 100.000% kept QG2 VAL 18 - HN ALA 47 10.73 +/- 0.72 0.047% * 0.5659% (0.90 0.02 0.02) = 0.000% QG1 VAL 43 - HN ALA 47 12.46 +/- 0.33 0.019% * 0.4334% (0.69 0.02 0.02) = 0.000% QD1 ILE 19 - HN ALA 47 14.47 +/- 0.44 0.008% * 0.5969% (0.95 0.02 0.02) = 0.000% QG1 VAL 41 - HN ALA 47 18.10 +/- 0.23 0.002% * 0.3071% (0.49 0.02 0.02) = 0.000% QD2 LEU 104 - HN ALA 47 20.46 +/- 0.23 0.001% * 0.5270% (0.84 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 960 (0.39, 7.01, 120.97 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 2.36, residual support = 9.53: O QB ALA 47 - HN ALA 47 2.42 +/- 0.06 99.987% * 98.0236% (0.57 2.36 9.53) = 100.000% kept QG1 VAL 42 - HN ALA 47 12.11 +/- 0.32 0.006% * 0.6565% (0.45 0.02 0.02) = 0.000% QB ALA 64 - HN ALA 47 13.24 +/- 0.51 0.004% * 1.0634% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN ALA 47 14.58 +/- 1.17 0.002% * 0.2565% (0.18 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 961 (3.47, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 3.25, residual support = 34.5: O HB THR 46 - HN THR 46 3.03 +/- 0.25 99.910% * 96.2187% (0.25 3.25 34.52) = 99.999% kept HB2 HIS 22 - HN THR 46 10.57 +/- 1.14 0.082% * 0.8102% (0.34 0.02 0.02) = 0.001% HA LYS+ 112 - HN THR 46 15.49 +/- 0.50 0.006% * 1.8151% (0.76 0.02 0.02) = 0.000% HB2 HIS 122 - HN THR 46 19.61 +/- 0.60 0.001% * 1.1561% (0.49 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 962 (1.32, 8.46, 117.19 ppm): 9 chemical-shift based assignments, quality = 0.606, support = 3.6, residual support = 12.0: QG2 THR 77 - HN THR 46 3.17 +/- 0.23 97.137% * 95.6483% (0.61 3.60 12.00) = 99.993% kept HB3 ASP- 44 - HN THR 46 6.07 +/- 0.50 2.303% * 0.1952% (0.22 0.02 0.02) = 0.005% HB3 LEU 80 - HN THR 46 7.93 +/- 0.85 0.486% * 0.3605% (0.41 0.02 0.02) = 0.002% QB ALA 88 - HN THR 46 11.67 +/- 0.38 0.044% * 0.8294% (0.95 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 46 13.47 +/- 0.45 0.018% * 0.2706% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 46 16.17 +/- 0.60 0.006% * 0.5672% (0.65 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 46 17.00 +/- 0.57 0.004% * 0.4964% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 46 21.95 +/- 0.47 0.001% * 0.7863% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 46 25.87 +/- 0.42 0.000% * 0.8462% (0.97 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 963 (1.03, 8.46, 117.19 ppm): 4 chemical-shift based assignments, quality = 0.94, support = 0.02, residual support = 0.02: QG2 VAL 108 - HN THR 46 10.02 +/- 1.06 69.151% * 32.0586% (0.99 0.02 0.02) = 75.138% kept QD1 ILE 119 - HN THR 46 12.18 +/- 0.71 24.142% * 25.8997% (0.80 0.02 0.02) = 21.193% kept HB2 LEU 104 - HN THR 46 18.33 +/- 0.17 1.872% * 32.0586% (0.99 0.02 0.02) = 2.034% kept HG3 LYS+ 112 - HN THR 46 15.80 +/- 0.73 4.835% * 9.9831% (0.31 0.02 0.02) = 1.636% kept Distance limit 4.47 A violated in 20 structures by 4.87 A, eliminated. Peak unassigned. Peak 964 (0.75, 8.46, 117.19 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.39, residual support = 34.5: QG2 THR 46 - HN THR 46 2.39 +/- 0.25 99.855% * 97.4006% (0.97 3.39 34.52) = 99.999% kept QG2 VAL 18 - HN THR 46 9.18 +/- 0.77 0.040% * 0.5947% (1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HN THR 46 9.06 +/- 0.33 0.039% * 0.5638% (0.95 0.02 0.02) = 0.000% QD2 LEU 73 - HN THR 46 9.11 +/- 1.08 0.053% * 0.0920% (0.15 0.02 0.02) = 0.000% QD1 ILE 19 - HN THR 46 11.92 +/- 0.45 0.008% * 0.4094% (0.69 0.02 0.02) = 0.000% QG1 VAL 41 - HN THR 46 14.76 +/- 0.25 0.002% * 0.4773% (0.80 0.02 0.02) = 0.000% HG LEU 31 - HN THR 46 14.81 +/- 0.57 0.002% * 0.1486% (0.25 0.02 0.02) = 0.000% QD2 LEU 104 - HN THR 46 17.72 +/- 0.24 0.001% * 0.3136% (0.53 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 965 (0.45, 8.46, 117.19 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 1.66, residual support = 1.91: QG1 VAL 75 - HN THR 46 3.89 +/- 0.33 99.776% * 99.0129% (0.92 1.66 1.91) = 99.998% kept QD1 LEU 115 - HN THR 46 11.45 +/- 1.31 0.224% * 0.9871% (0.76 0.02 0.02) = 0.002% Distance limit 4.32 A violated in 0 structures by 0.01 A, kept. Peak 966 (3.96, 8.74, 125.75 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 3.3, residual support = 27.1: HB THR 94 - HN PHE 45 4.03 +/- 0.31 98.955% * 94.1909% (0.65 3.30 27.14) = 99.995% kept QB SER 48 - HN PHE 45 11.52 +/- 0.38 0.202% * 0.6747% (0.76 0.02 0.02) = 0.001% QB SER 85 - HN PHE 45 12.11 +/- 0.33 0.144% * 0.8520% (0.97 0.02 0.02) = 0.001% HD2 PRO 52 - HN PHE 45 10.53 +/- 0.31 0.338% * 0.3012% (0.34 0.02 0.02) = 0.001% HA2 GLY 51 - HN PHE 45 13.78 +/- 0.39 0.067% * 0.4297% (0.49 0.02 0.02) = 0.000% HA ALA 88 - HN PHE 45 12.00 +/- 0.33 0.159% * 0.1546% (0.18 0.02 0.02) = 0.000% HA LYS+ 65 - HN PHE 45 16.38 +/- 0.46 0.024% * 0.8150% (0.92 0.02 0.02) = 0.000% HA ALA 120 - HN PHE 45 17.17 +/- 0.53 0.018% * 0.8352% (0.95 0.02 0.02) = 0.000% QB SER 117 - HN PHE 45 14.15 +/- 0.28 0.057% * 0.2201% (0.25 0.02 0.02) = 0.000% HA2 GLY 16 - HN PHE 45 18.52 +/- 0.58 0.012% * 0.8520% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 45 18.01 +/- 0.44 0.013% * 0.4998% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN PHE 45 19.16 +/- 0.46 0.009% * 0.1747% (0.20 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 967 (3.06, 8.74, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.68, residual support = 77.2: O HB2 PHE 45 - HN PHE 45 2.40 +/- 0.04 99.968% * 99.2218% (0.99 3.68 77.19) = 100.000% kept HB2 CYS 21 - HN PHE 45 9.45 +/- 0.58 0.029% * 0.2442% (0.45 0.02 0.02) = 0.000% QE LYS+ 111 - HN PHE 45 13.68 +/- 0.43 0.003% * 0.5340% (0.98 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 968 (2.43, 8.74, 125.75 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 4.0, residual support = 77.2: O HB3 PHE 45 - HN PHE 45 3.61 +/- 0.02 98.882% * 98.0711% (0.87 4.00 77.19) = 99.997% kept HB VAL 107 - HN PHE 45 7.93 +/- 0.38 0.918% * 0.2532% (0.45 0.02 0.02) = 0.002% QE LYS+ 112 - HN PHE 45 11.78 +/- 0.50 0.085% * 0.4900% (0.87 0.02 0.02) = 0.000% HB3 ASP- 86 - HN PHE 45 12.02 +/- 0.44 0.074% * 0.4523% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HN PHE 45 13.58 +/- 0.38 0.035% * 0.2120% (0.38 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 45 19.05 +/- 0.53 0.005% * 0.5214% (0.92 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 969 (1.33, 8.74, 125.75 ppm): 13 chemical-shift based assignments, quality = 0.472, support = 3.44, residual support = 13.0: HB3 ASP- 44 - HN PHE 45 3.68 +/- 0.41 77.739% * 61.0335% (0.49 3.53 13.48) = 92.895% kept QG2 THR 77 - HN PHE 45 5.21 +/- 0.19 10.866% * 28.3667% (0.31 2.59 8.62) = 6.035% kept HB3 PRO 93 - HN PHE 45 5.55 +/- 0.73 9.093% * 5.9506% (0.15 1.08 0.02) = 1.059% kept QB ALA 84 - HN PHE 45 7.31 +/- 0.29 1.434% * 0.1245% (0.18 0.02 0.57) = 0.003% HB3 LEU 80 - HN PHE 45 9.59 +/- 0.82 0.310% * 0.5163% (0.73 0.02 0.02) = 0.003% QB ALA 88 - HN PHE 45 10.14 +/- 0.35 0.198% * 0.4884% (0.69 0.02 0.02) = 0.002% HB2 LEU 63 - HN PHE 45 10.44 +/- 0.36 0.161% * 0.4313% (0.61 0.02 0.02) = 0.001% HG2 LYS+ 111 - HN PHE 45 13.46 +/- 0.47 0.037% * 0.6564% (0.92 0.02 0.02) = 0.000% HG LEU 98 - HN PHE 45 11.00 +/- 0.87 0.134% * 0.1773% (0.25 0.02 0.02) = 0.000% HB2 LEU 31 - HN PHE 45 15.32 +/- 0.50 0.017% * 0.6168% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 45 18.19 +/- 0.45 0.006% * 0.7095% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 45 22.96 +/- 0.40 0.001% * 0.6862% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 45 19.49 +/- 0.56 0.004% * 0.2425% (0.34 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 970 (0.08, 8.74, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.809, support = 0.997, residual support = 8.54: QD1 ILE 89 - HN PHE 45 4.27 +/- 0.20 94.422% * 50.1538% (0.80 1.01 8.86) = 95.066% kept QG2 VAL 83 - HN PHE 45 7.11 +/- 0.43 5.025% * 48.8070% (0.98 0.80 2.39) = 4.923% kept QD2 LEU 31 - HN PHE 45 10.18 +/- 0.39 0.553% * 1.0392% (0.84 0.02 0.02) = 0.012% Distance limit 4.18 A violated in 0 structures by 0.11 A, kept. Peak 971 (2.42, 8.46, 117.19 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 4.1, residual support = 12.5: HB3 PHE 45 - HN THR 46 3.11 +/- 0.15 99.927% * 98.4421% (1.00 4.10 12.49) = 100.000% kept HB VAL 107 - HN THR 46 12.11 +/- 0.39 0.031% * 0.3852% (0.80 0.02 0.02) = 0.000% QE LYS+ 112 - HN THR 46 13.75 +/- 0.63 0.015% * 0.4800% (1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HN THR 46 13.20 +/- 0.49 0.018% * 0.2157% (0.45 0.02 0.02) = 0.000% HG2 GLU- 29 - HN THR 46 19.15 +/- 0.52 0.002% * 0.2918% (0.61 0.02 0.02) = 0.000% HB3 ASP- 62 - HN THR 46 15.88 +/- 0.53 0.006% * 0.0651% (0.14 0.02 0.02) = 0.000% QG GLN 32 - HN THR 46 19.68 +/- 0.98 0.002% * 0.1200% (0.25 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 973 (6.59, 8.09, 110.83 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 0.75, residual support = 8.2: HN CYS 50 - HN CYS 53 4.93 +/- 0.22 99.961% * 77.1198% (0.87 1.00 0.75 8.20) = 99.988% kept T HN VAL 83 - HN CYS 53 18.37 +/- 0.51 0.039% * 22.8802% (0.97 10.00 0.02 0.02) = 0.012% Distance limit 4.58 A violated in 3 structures by 0.36 A, kept. Peak 974 (4.53, 8.09, 110.83 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 7.16, residual support = 49.7: O HA PRO 52 - HN CYS 53 3.48 +/- 0.01 99.887% * 99.5429% (0.61 7.16 49.70) = 99.999% kept HA LYS+ 111 - HN CYS 53 10.88 +/- 0.56 0.113% * 0.4571% (1.00 0.02 0.02) = 0.001% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 975 (4.16, 8.09, 110.83 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 4.89, residual support = 43.2: O HA CYS 53 - HN CYS 53 2.75 +/- 0.04 99.995% * 98.7999% (0.90 4.89 43.24) = 100.000% kept HA ILE 19 - HN CYS 53 17.35 +/- 0.76 0.002% * 0.2912% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN CYS 53 16.13 +/- 0.57 0.003% * 0.1851% (0.41 0.02 0.02) = 0.000% HA THR 26 - HN CYS 53 23.94 +/- 0.61 0.000% * 0.3441% (0.76 0.02 0.02) = 0.000% HA GLU- 25 - HN CYS 53 24.74 +/- 0.56 0.000% * 0.1851% (0.41 0.02 0.02) = 0.000% HA1 GLY 101 - HN CYS 53 26.67 +/- 2.22 0.000% * 0.1252% (0.28 0.02 0.02) = 0.000% HA ALA 34 - HN CYS 53 26.29 +/- 0.48 0.000% * 0.0695% (0.15 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 976 (3.96, 8.09, 110.83 ppm): 12 chemical-shift based assignments, quality = 0.341, support = 7.2, residual support = 49.7: HD2 PRO 52 - HN CYS 53 2.26 +/- 0.00 98.516% * 94.6890% (0.34 7.20 49.70) = 99.994% kept HA2 GLY 51 - HN CYS 53 4.57 +/- 0.10 1.444% * 0.3754% (0.49 0.02 0.02) = 0.006% QB SER 48 - HN CYS 53 9.00 +/- 0.27 0.025% * 0.5895% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN CYS 53 10.15 +/- 0.38 0.012% * 0.4990% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN CYS 53 17.10 +/- 0.64 0.001% * 0.7444% (0.97 0.02 0.02) = 0.000% HA LYS+ 65 - HN CYS 53 19.49 +/- 0.84 0.000% * 0.7120% (0.92 0.02 0.02) = 0.000% QB SER 117 - HN CYS 53 16.20 +/- 0.48 0.001% * 0.1923% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HN CYS 53 20.63 +/- 0.69 0.000% * 0.7296% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - HN CYS 53 22.86 +/- 0.70 0.000% * 0.7444% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN CYS 53 17.52 +/- 0.61 0.000% * 0.1351% (0.18 0.02 0.02) = 0.000% HA LYS+ 121 - HN CYS 53 22.77 +/- 0.60 0.000% * 0.4367% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN CYS 53 28.27 +/- 0.62 0.000% * 0.1526% (0.20 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 977 (3.82, 8.09, 110.83 ppm): 6 chemical-shift based assignments, quality = 0.935, support = 5.15, residual support = 43.9: O HB2 CYS 53 - HN CYS 53 2.66 +/- 0.36 85.110% * 58.5250% (0.98 5.03 43.24) = 89.201% kept HD3 PRO 52 - HN CYS 53 3.66 +/- 0.01 14.740% * 40.9086% (0.57 6.09 49.70) = 10.799% kept HD2 PRO 58 - HN CYS 53 7.91 +/- 0.56 0.148% * 0.1535% (0.65 0.02 0.02) = 0.000% HA VAL 83 - HN CYS 53 18.98 +/- 0.50 0.001% * 0.1344% (0.57 0.02 0.02) = 0.000% HA GLN 30 - HN CYS 53 24.14 +/- 0.73 0.000% * 0.1535% (0.65 0.02 0.02) = 0.000% HA GLU- 100 - HN CYS 53 27.63 +/- 0.40 0.000% * 0.1249% (0.53 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 978 (3.33, 8.09, 110.83 ppm): 6 chemical-shift based assignments, quality = 0.966, support = 5.39, residual support = 41.9: O HB3 CYS 53 - HN CYS 53 2.60 +/- 0.56 89.234% * 75.0408% (0.97 5.51 43.24) = 96.892% kept HD3 PRO 93 - HN CYS 53 4.16 +/- 0.48 8.956% * 23.9301% (1.00 1.70 0.02) = 3.101% kept QB PHE 55 - HN CYS 53 5.60 +/- 0.45 1.387% * 0.2726% (0.97 0.02 0.02) = 0.005% HD2 ARG+ 54 - HN CYS 53 7.14 +/- 0.38 0.385% * 0.2607% (0.92 0.02 29.92) = 0.001% HB2 PHE 59 - HN CYS 53 10.31 +/- 1.03 0.037% * 0.2158% (0.76 0.02 0.02) = 0.000% HD3 PRO 68 - HN CYS 53 22.96 +/- 1.05 0.000% * 0.2799% (0.99 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 979 (2.79, 8.09, 110.83 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 2.96, residual support = 8.2: QB CYS 50 - HN CYS 53 3.95 +/- 0.37 98.348% * 98.0456% (0.69 2.96 8.20) = 99.988% kept QE LYS+ 74 - HN CYS 53 8.55 +/- 1.19 1.476% * 0.7011% (0.73 0.02 0.02) = 0.011% HB3 ASP- 78 - HN CYS 53 11.80 +/- 0.53 0.170% * 0.8064% (0.84 0.02 0.02) = 0.001% HB3 HIS 122 - HN CYS 53 20.49 +/- 0.79 0.006% * 0.1490% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYS 53 26.87 +/- 0.73 0.001% * 0.2980% (0.31 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.02 A, kept. Peak 980 (2.30, 8.09, 110.83 ppm): 11 chemical-shift based assignments, quality = 0.249, support = 7.2, residual support = 49.7: HG2 PRO 52 - HN CYS 53 3.71 +/- 0.58 95.931% * 94.9769% (0.25 7.20 49.70) = 99.966% kept HG2 MET 92 - HN CYS 53 7.01 +/- 0.84 3.648% * 0.8088% (0.76 0.02 0.02) = 0.032% QG GLU- 114 - HN CYS 53 12.00 +/- 1.14 0.114% * 0.7270% (0.69 0.02 0.02) = 0.001% HB2 ASP- 44 - HN CYS 53 11.38 +/- 0.40 0.152% * 0.2639% (0.25 0.02 0.02) = 0.000% HB2 GLU- 79 - HN CYS 53 14.51 +/- 0.56 0.035% * 0.6419% (0.61 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 53 12.39 +/- 0.39 0.092% * 0.1432% (0.14 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 53 16.36 +/- 1.41 0.020% * 0.1853% (0.18 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 53 21.75 +/- 1.11 0.003% * 0.3610% (0.34 0.02 0.02) = 0.000% QB MET 11 - HN CYS 53 29.27 +/- 3.17 0.001% * 0.8475% (0.80 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 53 22.03 +/- 1.60 0.003% * 0.2356% (0.22 0.02 0.02) = 0.000% HG3 GLU- 36 - HN CYS 53 32.50 +/- 0.77 0.000% * 0.8088% (0.76 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 981 (2.08, 8.09, 110.83 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 7.2, residual support = 49.7: HG3 PRO 52 - HN CYS 53 3.34 +/- 0.59 75.814% * 98.8850% (0.98 7.20 49.70) = 99.968% kept HB2 PRO 93 - HN CYS 53 4.61 +/- 0.67 17.509% * 0.1152% (0.41 0.02 0.02) = 0.027% HB2 ARG+ 54 - HN CYS 53 5.32 +/- 0.76 6.518% * 0.0491% (0.18 0.02 29.92) = 0.004% HG2 PRO 58 - HN CYS 53 10.14 +/- 0.57 0.125% * 0.2748% (0.98 0.02 0.02) = 0.000% HB VAL 108 - HN CYS 53 12.85 +/- 0.88 0.032% * 0.0379% (0.14 0.02 0.02) = 0.000% HB2 GLU- 14 - HN CYS 53 25.43 +/- 1.43 0.000% * 0.2797% (1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HN CYS 53 24.88 +/- 1.05 0.001% * 0.0779% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - HN CYS 53 33.22 +/- 3.62 0.000% * 0.2803% (1.00 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 982 (1.85, 8.09, 110.83 ppm): 13 chemical-shift based assignments, quality = 0.685, support = 6.75, residual support = 46.7: O HB3 PRO 52 - HN CYS 53 4.26 +/- 0.04 68.022% * 55.9215% (0.65 7.25 49.70) = 84.657% kept HG2 ARG+ 54 - HN CYS 53 5.49 +/- 0.42 16.223% * 42.4502% (0.90 3.97 29.92) = 15.326% kept HB ILE 56 - HN CYS 53 5.71 +/- 0.83 15.591% * 0.0472% (0.20 0.02 0.02) = 0.016% HB3 GLN 90 - HN CYS 53 13.81 +/- 0.62 0.061% * 0.1638% (0.69 0.02 0.02) = 0.000% QB LYS+ 106 - HN CYS 53 14.34 +/- 0.48 0.048% * 0.1350% (0.57 0.02 0.02) = 0.000% QB LYS+ 81 - HN CYS 53 15.57 +/- 0.58 0.029% * 0.1446% (0.61 0.02 0.02) = 0.000% HB3 ASP- 105 - HN CYS 53 19.34 +/- 0.45 0.008% * 0.2068% (0.87 0.02 0.02) = 0.000% HG LEU 123 - HN CYS 53 21.12 +/- 0.97 0.005% * 0.1542% (0.65 0.02 0.02) = 0.000% HB ILE 103 - HN CYS 53 22.92 +/- 0.56 0.003% * 0.2201% (0.92 0.02 0.02) = 0.000% QB LYS+ 33 - HN CYS 53 23.80 +/- 0.61 0.002% * 0.1822% (0.76 0.02 0.02) = 0.000% HG3 PRO 68 - HN CYS 53 25.07 +/- 1.39 0.002% * 0.2255% (0.95 0.02 0.02) = 0.000% HG12 ILE 103 - HN CYS 53 21.78 +/- 0.68 0.004% * 0.0895% (0.38 0.02 0.02) = 0.000% HB VAL 41 - HN CYS 53 21.58 +/- 0.58 0.004% * 0.0594% (0.25 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.06 A, kept. Peak 983 (8.05, 7.85, 118.81 ppm): 8 chemical-shift based assignments, quality = 0.777, support = 5.84, residual support = 43.6: T HN GLN 32 - HN LEU 31 2.69 +/- 0.14 97.066% * 99.2679% (0.78 10.00 5.84 43.61) = 99.999% kept HN ALA 34 - HN LEU 31 4.89 +/- 0.12 2.886% * 0.0183% (0.14 1.00 0.02 4.94) = 0.001% HN THR 94 - HN PHE 55 9.92 +/- 0.65 0.044% * 0.0145% (0.11 1.00 0.02 0.02) = 0.000% HN SER 85 - HN LEU 31 15.71 +/- 0.45 0.003% * 0.1186% (0.93 1.00 0.02 0.02) = 0.000% HN THR 94 - HN LEU 31 17.07 +/- 0.43 0.002% * 0.0296% (0.23 1.00 0.02 0.02) = 0.000% T HN GLN 32 - HN PHE 55 27.84 +/- 0.78 0.000% * 0.4843% (0.38 10.00 0.02 0.02) = 0.000% HN SER 85 - HN PHE 55 20.81 +/- 0.63 0.000% * 0.0578% (0.45 1.00 0.02 0.02) = 0.000% HN ALA 34 - HN PHE 55 26.75 +/- 0.73 0.000% * 0.0089% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 984 (8.29, 7.85, 118.81 ppm): 8 chemical-shift based assignments, quality = 0.531, support = 6.96, residual support = 51.5: T HN GLN 30 - HN LEU 31 2.55 +/- 0.10 95.700% * 78.8004% (0.53 10.00 7.01 52.14) = 98.843% kept HN GLU- 29 - HN LEU 31 4.27 +/- 0.16 4.293% * 20.5571% (0.91 1.00 3.01 0.10) = 1.157% kept HN ASP- 86 - HN LEU 31 14.18 +/- 0.48 0.003% * 0.0900% (0.60 1.00 0.02 0.02) = 0.000% HN VAL 18 - HN LEU 31 15.18 +/- 0.37 0.002% * 0.0387% (0.26 1.00 0.02 0.02) = 0.000% T HN GLN 30 - HN PHE 55 25.25 +/- 0.77 0.000% * 0.3844% (0.26 10.00 0.02 0.02) = 0.000% HN VAL 18 - HN PHE 55 16.45 +/- 1.00 0.001% * 0.0189% (0.13 1.00 0.02 0.02) = 0.000% HN ASP- 86 - HN PHE 55 21.71 +/- 0.59 0.000% * 0.0439% (0.29 1.00 0.02 0.02) = 0.000% HN GLU- 29 - HN PHE 55 26.73 +/- 0.70 0.000% * 0.0666% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 985 (4.47, 7.84, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.482, support = 2.92, residual support = 19.6: O HA PHE 55 - HN PHE 55 2.89 +/- 0.03 94.958% * 94.0995% (0.48 2.92 19.60) = 99.983% kept HA ALA 110 - HN PHE 55 6.71 +/- 0.71 0.801% * 0.9532% (0.71 0.02 0.55) = 0.009% HA TRP 27 - HN LEU 31 4.88 +/- 0.16 4.210% * 0.1792% (0.13 0.02 14.91) = 0.008% HA VAL 107 - HN PHE 55 13.44 +/- 0.59 0.010% * 0.6017% (0.45 0.02 0.02) = 0.000% HA ALA 91 - HN PHE 55 12.99 +/- 0.96 0.013% * 0.4369% (0.33 0.02 0.02) = 0.000% HA GLN 90 - HN PHE 55 15.62 +/- 0.79 0.004% * 0.8510% (0.64 0.02 0.02) = 0.000% HA GLN 90 - HN LEU 31 18.97 +/- 0.92 0.001% * 0.6447% (0.48 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 31 19.98 +/- 0.39 0.001% * 0.4558% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 31 22.46 +/- 0.44 0.000% * 0.7220% (0.54 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 31 22.21 +/- 0.48 0.000% * 0.3310% (0.25 0.02 0.02) = 0.000% HA TRP 27 - HN PHE 55 22.30 +/- 0.74 0.000% * 0.2366% (0.18 0.02 0.02) = 0.000% HA PHE 55 - HN LEU 31 26.21 +/- 0.99 0.000% * 0.4883% (0.37 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 986 (3.33, 7.84, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.787, support = 3.06, residual support = 19.6: O QB PHE 55 - HN PHE 55 2.15 +/- 0.15 98.762% * 94.4761% (0.79 3.06 19.60) = 99.993% kept HD2 ARG+ 54 - HN PHE 55 5.13 +/- 0.34 0.693% * 0.5398% (0.69 0.02 3.02) = 0.004% HB3 CYS 53 - HN PHE 55 5.47 +/- 0.26 0.417% * 0.5745% (0.73 0.02 0.02) = 0.003% HD3 PRO 93 - HN PHE 55 7.06 +/- 0.73 0.097% * 0.6209% (0.79 0.02 0.02) = 0.001% HB2 PHE 59 - HN PHE 55 8.61 +/- 1.01 0.030% * 0.5198% (0.66 0.02 0.02) = 0.000% HD3 PRO 68 - HN LEU 31 18.28 +/- 0.62 0.000% * 0.4714% (0.60 0.02 0.02) = 0.000% HB2 PHE 59 - HN LEU 31 19.58 +/- 0.87 0.000% * 0.3937% (0.50 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 55 21.53 +/- 1.14 0.000% * 0.6223% (0.79 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 31 21.47 +/- 0.84 0.000% * 0.4351% (0.56 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 31 22.36 +/- 0.50 0.000% * 0.4703% (0.60 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 31 23.36 +/- 0.73 0.000% * 0.4672% (0.60 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 31 28.42 +/- 1.32 0.000% * 0.4089% (0.52 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 987 (4.14, 7.84, 118.81 ppm): 16 chemical-shift based assignments, quality = 0.461, support = 3.54, residual support = 16.1: HA ASN 28 - HN LEU 31 3.13 +/- 0.12 67.664% * 66.4720% (0.50 3.62 18.63) = 83.724% kept O HA ARG+ 54 - HN PHE 55 3.57 +/- 0.03 31.031% * 28.1623% (0.25 3.14 3.02) = 16.267% kept HA THR 26 - HN LEU 31 6.60 +/- 0.16 0.768% * 0.2847% (0.39 0.02 0.02) = 0.004% HA ALA 34 - HN LEU 31 7.47 +/- 0.16 0.370% * 0.4248% (0.58 0.02 4.94) = 0.003% HA1 GLY 101 - HN LEU 31 10.23 +/- 2.29 0.125% * 0.4392% (0.60 0.02 0.02) = 0.001% HA LEU 115 - HN PHE 55 11.45 +/- 0.72 0.031% * 0.5041% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HN PHE 55 14.17 +/- 0.61 0.008% * 0.5497% (0.75 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 31 20.86 +/- 0.54 0.001% * 0.3818% (0.52 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 31 24.57 +/- 0.66 0.000% * 0.4164% (0.57 0.02 0.02) = 0.000% HA ASN 28 - HN PHE 55 25.39 +/- 0.74 0.000% * 0.4854% (0.66 0.02 0.02) = 0.000% HA ALA 34 - HN PHE 55 26.96 +/- 0.65 0.000% * 0.5608% (0.77 0.02 0.02) = 0.000% HA1 GLY 101 - HN PHE 55 27.67 +/- 2.11 0.000% * 0.5798% (0.79 0.02 0.02) = 0.000% HA THR 26 - HN PHE 55 26.47 +/- 0.83 0.000% * 0.3759% (0.51 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 31 24.92 +/- 1.16 0.000% * 0.1359% (0.19 0.02 0.02) = 0.000% HA ALA 124 - HN PHE 55 25.06 +/- 0.68 0.000% * 0.1294% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 31 24.40 +/- 1.23 0.000% * 0.0980% (0.13 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 988 (3.63, 7.85, 118.81 ppm): 2 chemical-shift based assignments, quality = 0.602, support = 7.14, residual support = 233.1: O HA LEU 31 - HN LEU 31 2.78 +/- 0.04 100.000% * 99.8635% (0.60 7.14 233.10) = 100.000% kept HA LEU 31 - HN PHE 55 25.14 +/- 0.74 0.000% * 0.1365% (0.29 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 989 (2.03, 7.84, 118.81 ppm): 24 chemical-shift based assignments, quality = 0.472, support = 5.47, residual support = 38.0: HB2 GLN 30 - HN LEU 31 3.68 +/- 0.29 40.953% * 34.7243% (0.48 6.20 52.14) = 56.555% kept HB2 ARG+ 54 - HN PHE 55 3.56 +/- 0.29 49.146% * 14.6766% (0.39 3.26 3.02) = 28.686% kept HG3 GLN 30 - HN LEU 31 4.94 +/- 0.29 7.647% * 48.5206% (0.60 7.00 52.14) = 14.755% kept HB2 PRO 93 - HN PHE 55 6.59 +/- 0.80 1.926% * 0.0411% (0.18 0.02 0.02) = 0.003% HB3 GLU- 100 - HN LEU 31 11.65 +/- 1.18 0.051% * 0.1214% (0.52 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 31 9.64 +/- 0.48 0.137% * 0.0432% (0.19 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN PHE 55 11.16 +/- 0.67 0.055% * 0.1046% (0.45 0.02 0.02) = 0.000% HB ILE 119 - HN PHE 55 13.48 +/- 0.63 0.017% * 0.1479% (0.64 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 31 12.47 +/- 1.29 0.033% * 0.0681% (0.29 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 55 13.78 +/- 0.78 0.015% * 0.1046% (0.45 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 31 16.12 +/- 0.49 0.006% * 0.0681% (0.29 0.02 0.02) = 0.000% HB3 PRO 68 - HN LEU 31 18.09 +/- 1.07 0.003% * 0.1214% (0.52 0.02 0.02) = 0.000% HB2 GLN 17 - HN PHE 55 18.14 +/- 1.20 0.003% * 0.0899% (0.39 0.02 0.02) = 0.000% HB VAL 108 - HN LEU 31 19.55 +/- 0.76 0.002% * 0.0792% (0.34 0.02 0.02) = 0.000% HB ILE 119 - HN LEU 31 21.11 +/- 0.56 0.001% * 0.1120% (0.48 0.02 0.02) = 0.000% HB3 PRO 68 - HN PHE 55 23.50 +/- 1.28 0.001% * 0.1602% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HN PHE 55 24.08 +/- 0.90 0.001% * 0.1831% (0.79 0.02 0.02) = 0.000% HB2 GLN 30 - HN PHE 55 23.39 +/- 0.92 0.001% * 0.1479% (0.64 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 55 22.31 +/- 0.79 0.001% * 0.0899% (0.39 0.02 0.02) = 0.000% HB2 PRO 93 - HN LEU 31 19.97 +/- 0.80 0.002% * 0.0312% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LEU 31 26.04 +/- 0.41 0.000% * 0.0792% (0.34 0.02 0.02) = 0.000% HB3 GLU- 100 - HN PHE 55 29.67 +/- 0.72 0.000% * 0.1602% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LEU 31 27.06 +/- 1.11 0.000% * 0.0681% (0.29 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 55 28.44 +/- 0.79 0.000% * 0.0570% (0.25 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.03 A, kept. Peak 990 (1.34, 7.85, 118.81 ppm): 24 chemical-shift based assignments, quality = 0.777, support = 7.14, residual support = 233.1: O HB2 LEU 31 - HN LEU 31 2.51 +/- 0.16 99.449% * 96.0062% (0.78 7.14 233.10) = 99.999% kept HB3 PRO 93 - HN PHE 55 6.60 +/- 0.69 0.450% * 0.1141% (0.33 0.02 0.02) = 0.001% HG LEU 98 - HN LEU 31 9.81 +/- 0.77 0.034% * 0.2793% (0.81 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 31 11.96 +/- 0.38 0.009% * 0.3046% (0.88 0.02 0.02) = 0.000% HB3 ASP- 44 - HN PHE 55 11.71 +/- 0.61 0.011% * 0.1567% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 31 13.64 +/- 0.94 0.005% * 0.3213% (0.93 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN PHE 55 11.60 +/- 0.75 0.011% * 0.1200% (0.35 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 31 13.19 +/- 0.27 0.005% * 0.2461% (0.71 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 31 12.99 +/- 0.50 0.006% * 0.1567% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 31 12.38 +/- 0.33 0.008% * 0.1208% (0.35 0.02 0.02) = 0.000% HB2 LEU 63 - HN PHE 55 13.87 +/- 0.86 0.004% * 0.1557% (0.45 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 31 16.30 +/- 0.56 0.001% * 0.3191% (0.92 0.02 0.02) = 0.000% QB ALA 84 - HN PHE 55 14.81 +/- 0.54 0.003% * 0.1200% (0.35 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 31 20.51 +/- 1.29 0.000% * 0.3046% (0.88 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 31 19.96 +/- 0.82 0.000% * 0.2338% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 31 16.62 +/- 0.44 0.001% * 0.0637% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - HN PHE 55 19.42 +/- 1.11 0.001% * 0.1486% (0.43 0.02 0.02) = 0.000% HG LEU 98 - HN PHE 55 21.11 +/- 1.12 0.000% * 0.1363% (0.39 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 55 21.48 +/- 0.61 0.000% * 0.1486% (0.43 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 31 26.20 +/- 0.42 0.000% * 0.2461% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN PHE 55 18.94 +/- 0.63 0.001% * 0.0311% (0.09 0.02 0.02) = 0.000% HB2 LEU 31 - HN PHE 55 26.33 +/- 0.79 0.000% * 0.1312% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 55 26.67 +/- 0.51 0.000% * 0.0765% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 55 32.27 +/- 0.71 0.000% * 0.0590% (0.17 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 991 (1.13, 7.85, 118.81 ppm): 14 chemical-shift based assignments, quality = 0.834, support = 7.14, residual support = 233.1: O HB3 LEU 31 - HN LEU 31 3.53 +/- 0.02 98.652% * 98.4084% (0.83 7.14 233.10) = 99.999% kept QG1 VAL 24 - HN LEU 31 9.05 +/- 0.38 0.360% * 0.0684% (0.21 0.02 0.02) = 0.000% QG2 VAL 107 - HN PHE 55 8.76 +/- 0.49 0.449% * 0.0463% (0.14 0.02 0.02) = 0.000% QB ALA 20 - HN LEU 31 11.69 +/- 0.24 0.075% * 0.2757% (0.83 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN PHE 55 9.16 +/- 0.81 0.390% * 0.0463% (0.14 0.02 0.24) = 0.000% HG13 ILE 119 - HN PHE 55 14.02 +/- 0.83 0.027% * 0.1384% (0.42 0.02 0.02) = 0.000% QB ALA 20 - HN PHE 55 14.08 +/- 0.84 0.026% * 0.1345% (0.41 0.02 0.02) = 0.000% HG13 ILE 119 - HN LEU 31 18.78 +/- 0.77 0.004% * 0.2838% (0.86 0.02 0.02) = 0.000% QG2 VAL 107 - HN LEU 31 17.10 +/- 0.39 0.008% * 0.0949% (0.29 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN LEU 31 21.40 +/- 1.34 0.002% * 0.1617% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN PHE 55 21.36 +/- 0.72 0.002% * 0.0789% (0.24 0.02 0.02) = 0.000% QG1 VAL 24 - HN PHE 55 20.21 +/- 1.16 0.003% * 0.0334% (0.10 0.02 0.02) = 0.000% HB3 LEU 31 - HN PHE 55 25.94 +/- 0.85 0.001% * 0.1345% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LEU 31 26.93 +/- 0.86 0.001% * 0.0949% (0.29 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.03 A, kept. Peak 992 (0.79, 7.85, 118.81 ppm): 10 chemical-shift based assignments, quality = 0.639, support = 7.72, residual support = 233.1: HG LEU 31 - HN LEU 31 2.50 +/- 0.44 96.202% * 98.3923% (0.64 7.72 233.10) = 99.993% kept QD1 ILE 56 - HN PHE 55 4.93 +/- 0.56 2.434% * 0.1793% (0.45 0.02 15.84) = 0.005% QD2 LEU 73 - HN LEU 31 6.36 +/- 0.40 0.748% * 0.3098% (0.78 0.02 1.30) = 0.002% QG1 VAL 41 - HN LEU 31 6.20 +/- 0.30 0.611% * 0.0649% (0.16 0.02 0.02) = 0.000% QD2 LEU 73 - HN PHE 55 15.38 +/- 1.03 0.002% * 0.1511% (0.38 0.02 0.02) = 0.000% QD1 ILE 56 - HN LEU 31 18.77 +/- 0.50 0.001% * 0.3676% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 31 20.81 +/- 1.02 0.000% * 0.2547% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN PHE 55 20.87 +/- 0.85 0.000% * 0.1243% (0.31 0.02 0.02) = 0.000% HG LEU 31 - HN PHE 55 24.16 +/- 0.84 0.000% * 0.1243% (0.31 0.02 0.02) = 0.000% QG1 VAL 41 - HN PHE 55 20.34 +/- 0.44 0.001% * 0.0317% (0.08 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.04 A, kept. Peak 993 (0.04, 7.85, 118.81 ppm): 4 chemical-shift based assignments, quality = 0.184, support = 6.89, residual support = 233.1: QD2 LEU 31 - HN LEU 31 2.32 +/- 0.39 99.744% * 97.7489% (0.18 6.90 233.10) = 99.996% kept QG2 VAL 43 - HN LEU 31 6.77 +/- 0.48 0.253% * 1.4200% (0.92 0.02 0.02) = 0.004% QG2 VAL 43 - HN PHE 55 14.60 +/- 0.55 0.002% * 0.6927% (0.45 0.02 0.02) = 0.000% QD2 LEU 31 - HN PHE 55 19.21 +/- 0.69 0.000% * 0.1383% (0.09 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 994 (0.60, 7.85, 118.81 ppm): 12 chemical-shift based assignments, quality = 0.601, support = 1.3, residual support = 1.3: QD1 LEU 73 - HN LEU 31 4.41 +/- 0.35 90.070% * 86.5628% (0.60 1.31 1.30) = 99.839% kept QG1 VAL 83 - HN LEU 31 7.91 +/- 0.53 3.268% * 1.3254% (0.60 0.02 0.02) = 0.055% QD2 LEU 115 - HN PHE 55 7.58 +/- 0.62 4.156% * 0.9455% (0.43 0.02 0.02) = 0.050% QD2 LEU 80 - HN LEU 31 8.77 +/- 0.50 1.748% * 1.9773% (0.90 0.02 0.02) = 0.044% QD1 LEU 104 - HN LEU 31 12.84 +/- 0.65 0.169% * 2.0307% (0.92 0.02 0.02) = 0.004% QD1 LEU 63 - HN PHE 55 11.31 +/- 0.63 0.362% * 0.6466% (0.29 0.02 0.02) = 0.003% QD1 LEU 63 - HN LEU 31 13.69 +/- 0.91 0.121% * 1.3254% (0.60 0.02 0.02) = 0.002% QD2 LEU 115 - HN LEU 31 18.40 +/- 0.64 0.019% * 1.9381% (0.88 0.02 0.02) = 0.000% QD2 LEU 80 - HN PHE 55 17.40 +/- 0.85 0.026% * 0.9646% (0.44 0.02 0.02) = 0.000% QD1 LEU 73 - HN PHE 55 16.95 +/- 0.67 0.032% * 0.6466% (0.29 0.02 0.02) = 0.000% QG1 VAL 83 - HN PHE 55 18.49 +/- 0.63 0.018% * 0.6466% (0.29 0.02 0.02) = 0.000% QD1 LEU 104 - HN PHE 55 19.97 +/- 0.70 0.011% * 0.9906% (0.45 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.07 A, kept. Peak 995 (1.90, 7.85, 118.81 ppm): 16 chemical-shift based assignments, quality = 0.67, support = 7.98, residual support = 51.7: HB3 GLN 30 - HN LEU 31 2.82 +/- 0.28 90.649% * 87.8557% (0.68 8.03 52.14) = 98.840% kept HB ILE 56 - HN PHE 55 4.31 +/- 0.32 9.010% * 10.3682% (0.17 3.76 15.84) = 1.159% kept HB3 PRO 58 - HN PHE 55 8.61 +/- 0.84 0.148% * 0.1442% (0.44 0.02 0.02) = 0.000% HB2 MET 92 - HN PHE 55 9.07 +/- 1.47 0.157% * 0.1276% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 31 13.18 +/- 0.23 0.010% * 0.1586% (0.49 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 31 14.70 +/- 1.47 0.007% * 0.1131% (0.35 0.02 0.02) = 0.000% HB3 MET 96 - HN LEU 31 12.42 +/- 0.34 0.013% * 0.0465% (0.14 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 31 20.37 +/- 3.97 0.002% * 0.1707% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 31 23.00 +/- 0.68 0.000% * 0.2615% (0.81 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 31 23.56 +/- 0.49 0.000% * 0.2955% (0.91 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 55 16.39 +/- 0.54 0.003% * 0.0227% (0.07 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 31 22.27 +/- 0.94 0.000% * 0.1131% (0.35 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 55 23.24 +/- 0.81 0.000% * 0.1068% (0.33 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 55 25.96 +/- 1.40 0.000% * 0.0552% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 55 30.78 +/- 0.68 0.000% * 0.0774% (0.24 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 55 33.80 +/- 2.91 0.000% * 0.0833% (0.26 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 996 (2.72, 7.85, 118.81 ppm): 6 chemical-shift based assignments, quality = 0.523, support = 6.28, residual support = 47.0: HG2 GLN 30 - HN LEU 31 4.49 +/- 0.27 63.316% * 76.0362% (0.49 7.13 52.14) = 84.758% kept HB3 ASN 28 - HN LEU 31 4.93 +/- 0.16 36.642% * 23.6271% (0.71 1.53 18.63) = 15.242% kept QE LYS+ 121 - HN LEU 31 18.47 +/- 2.74 0.022% * 0.0548% (0.13 0.02 0.02) = 0.000% QE LYS+ 121 - HN PHE 55 18.13 +/- 0.87 0.016% * 0.0268% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HN PHE 55 23.83 +/- 1.35 0.003% * 0.1040% (0.24 0.02 0.02) = 0.000% HB3 ASN 28 - HN PHE 55 27.49 +/- 0.73 0.001% * 0.1511% (0.35 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.05 A, kept. Peak 997 (3.85, 7.85, 118.81 ppm): 18 chemical-shift based assignments, quality = 0.639, support = 6.41, residual support = 52.1: O HA GLN 30 - HN LEU 31 3.59 +/- 0.03 87.594% * 96.6745% (0.64 6.41 52.14) = 99.987% kept HB2 CYS 53 - HN PHE 55 5.20 +/- 0.23 9.775% * 0.0595% (0.13 0.02 0.02) = 0.007% HD3 PRO 52 - HN PHE 55 6.85 +/- 0.16 1.824% * 0.1636% (0.35 0.02 0.02) = 0.004% HB THR 39 - HN LEU 31 8.67 +/- 0.41 0.464% * 0.3187% (0.68 0.02 0.02) = 0.002% HB3 SER 37 - HN LEU 31 9.69 +/- 0.23 0.229% * 0.2485% (0.53 0.02 0.02) = 0.001% HB3 SER 82 - HN LEU 31 13.61 +/- 0.88 0.032% * 0.4302% (0.91 0.02 0.02) = 0.000% QB SER 13 - HN LEU 31 15.85 +/- 2.55 0.034% * 0.3354% (0.71 0.02 0.02) = 0.000% HA ILE 89 - HN PHE 55 15.60 +/- 0.63 0.013% * 0.1212% (0.26 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 31 17.59 +/- 0.29 0.006% * 0.2485% (0.53 0.02 0.02) = 0.000% HB THR 118 - HN PHE 55 14.63 +/- 0.64 0.020% * 0.0477% (0.10 0.02 0.02) = 0.000% HB THR 118 - HN LEU 31 20.56 +/- 0.48 0.003% * 0.0977% (0.21 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 31 21.92 +/- 0.78 0.002% * 0.1220% (0.26 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 31 25.93 +/- 0.47 0.001% * 0.3354% (0.71 0.02 0.02) = 0.000% HB3 SER 82 - HN PHE 55 24.21 +/- 0.63 0.001% * 0.2099% (0.44 0.02 0.02) = 0.000% QB SER 13 - HN PHE 55 25.93 +/- 1.69 0.001% * 0.1636% (0.35 0.02 0.02) = 0.000% HB THR 39 - HN PHE 55 25.98 +/- 0.77 0.001% * 0.1555% (0.33 0.02 0.02) = 0.000% HA GLN 30 - HN PHE 55 25.78 +/- 0.92 0.001% * 0.1471% (0.31 0.02 0.02) = 0.000% HB3 SER 37 - HN PHE 55 29.15 +/- 0.72 0.000% * 0.1212% (0.26 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 998 (4.13, 7.87, 121.30 ppm): 18 chemical-shift based assignments, quality = 0.612, support = 6.37, residual support = 162.5: O HA ARG+ 54 - HN ARG+ 54 2.69 +/- 0.02 99.923% * 96.9247% (0.61 6.37 162.54) = 100.000% kept HA LEU 115 - HN ASP- 62 10.26 +/- 0.77 0.036% * 0.0879% (0.18 0.02 0.02) = 0.000% HA LEU 115 - HN ARG+ 54 13.44 +/- 0.64 0.007% * 0.4697% (0.94 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASP- 62 11.14 +/- 0.84 0.022% * 0.0570% (0.11 0.02 0.02) = 0.000% HA GLU- 114 - HN ARG+ 54 16.46 +/- 0.53 0.002% * 0.3045% (0.61 0.02 0.02) = 0.000% HA GLU- 114 - HN ASP- 62 14.51 +/- 0.68 0.004% * 0.0570% (0.11 0.02 0.02) = 0.000% HA LYS+ 81 - HN ARG+ 54 17.99 +/- 0.68 0.001% * 0.0824% (0.17 0.02 0.02) = 0.000% HA ALA 124 - HN ASP- 62 16.37 +/- 0.55 0.002% * 0.0463% (0.09 0.02 0.02) = 0.000% HA ALA 34 - HN ASP- 62 18.53 +/- 0.44 0.001% * 0.0833% (0.17 0.02 0.02) = 0.000% HA ASN 28 - HN ARG+ 54 24.82 +/- 0.84 0.000% * 0.4707% (0.95 0.02 0.02) = 0.000% HA ALA 34 - HN ARG+ 54 27.19 +/- 0.72 0.000% * 0.4453% (0.89 0.02 0.02) = 0.000% HA ASN 28 - HN ASP- 62 21.05 +/- 0.29 0.000% * 0.0881% (0.18 0.02 0.02) = 0.000% HA1 GLY 101 - HN ARG+ 54 28.14 +/- 2.32 0.000% * 0.3769% (0.76 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASP- 62 22.07 +/- 1.61 0.000% * 0.0705% (0.14 0.02 0.02) = 0.000% HA ALA 124 - HN ARG+ 54 27.03 +/- 0.64 0.000% * 0.2477% (0.50 0.02 0.02) = 0.000% HA THR 26 - HN ARG+ 54 25.38 +/- 0.95 0.000% * 0.1453% (0.29 0.02 0.02) = 0.000% HA THR 26 - HN ASP- 62 22.07 +/- 0.50 0.000% * 0.0272% (0.05 0.02 0.02) = 0.000% HA LYS+ 81 - HN ASP- 62 22.24 +/- 0.34 0.000% * 0.0154% (0.03 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 1000 (3.68, 6.63, 116.57 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 4.12, residual support = 75.4: O HB2 TRP 49 - HN TRP 49 3.58 +/- 0.02 99.944% * 98.1375% (0.98 4.12 75.38) = 100.000% kept HA2 GLY 109 - HN TRP 49 14.17 +/- 0.83 0.028% * 0.4359% (0.90 0.02 0.02) = 0.000% HA ALA 84 - HN TRP 49 14.31 +/- 0.44 0.025% * 0.4818% (0.99 0.02 0.02) = 0.000% HA ILE 119 - HN TRP 49 22.92 +/- 0.27 0.001% * 0.4598% (0.95 0.02 0.02) = 0.000% HA THR 118 - HN TRP 49 24.48 +/- 0.38 0.001% * 0.4850% (1.00 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1001 (0.37, 11.10, 134.86 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 2.66, residual support = 17.1: QB ALA 47 - HE1 TRP 49 2.10 +/- 0.15 99.998% * 98.6251% (1.00 2.66 17.06) = 100.000% kept QG1 VAL 42 - HE1 TRP 49 15.24 +/- 0.50 0.001% * 0.7173% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 112 - HE1 TRP 49 15.89 +/- 1.06 0.001% * 0.5105% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HE1 TRP 49 17.10 +/- 0.60 0.000% * 0.1471% (0.20 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1002 (0.37, 6.63, 116.57 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.93, residual support = 17.1: QB ALA 47 - HN TRP 49 2.75 +/- 0.16 99.994% * 99.0659% (1.00 3.93 17.06) = 100.000% kept QG1 VAL 42 - HN TRP 49 16.10 +/- 0.37 0.003% * 0.4873% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN TRP 49 17.92 +/- 1.09 0.001% * 0.3468% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN TRP 49 16.86 +/- 0.59 0.002% * 0.0999% (0.20 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1003 (3.82, 7.01, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.712, support = 0.0791, residual support = 0.0199: HB2 CYS 53 - HN ALA 47 4.27 +/- 0.65 86.691% * 12.3705% (0.90 0.02 0.02) = 62.204% kept HD3 PRO 52 - HN ALA 47 6.18 +/- 0.32 12.831% * 50.3793% (0.41 0.18 0.02) = 37.495% kept HD2 PRO 58 - HN ALA 47 10.58 +/- 0.65 0.420% * 11.0450% (0.80 0.02 0.02) = 0.269% HA VAL 83 - HN ALA 47 15.40 +/- 0.42 0.049% * 10.0162% (0.73 0.02 0.02) = 0.028% HA GLN 30 - HN ALA 47 20.99 +/- 0.56 0.008% * 6.7141% (0.49 0.02 0.02) = 0.003% HA GLU- 100 - HN ALA 47 25.75 +/- 0.45 0.002% * 9.4749% (0.69 0.02 0.02) = 0.001% Distance limit 4.23 A violated in 2 structures by 0.22 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1004 (2.28, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 3.03, residual support = 35.0: O HB2 ASP- 44 - HN ASP- 44 2.71 +/- 0.27 99.236% * 96.4609% (0.87 3.03 35.03) = 99.996% kept HB3 PHE 72 - HN ASP- 44 6.69 +/- 0.87 0.686% * 0.5611% (0.76 0.02 0.02) = 0.004% QG GLU- 15 - HN ASP- 44 12.85 +/- 1.68 0.017% * 0.6945% (0.95 0.02 0.02) = 0.000% QG GLN 90 - HN ASP- 44 11.73 +/- 0.82 0.020% * 0.5043% (0.69 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 44 10.86 +/- 0.70 0.027% * 0.2504% (0.34 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 44 14.59 +/- 1.21 0.006% * 0.6132% (0.84 0.02 0.02) = 0.000% HG2 MET 92 - HN ASP- 44 14.07 +/- 1.13 0.007% * 0.1286% (0.18 0.02 0.02) = 0.000% QB MET 11 - HN ASP- 44 21.59 +/- 2.88 0.001% * 0.6584% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 44 19.66 +/- 0.74 0.001% * 0.1286% (0.18 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1005 (1.70, 8.78, 123.55 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 2.73, residual support = 7.55: HB2 LEU 73 - HN ASP- 44 4.19 +/- 0.27 97.503% * 95.6516% (0.87 2.73 7.55) = 99.990% kept QG1 ILE 56 - HN ASP- 44 9.38 +/- 0.60 0.876% * 0.4905% (0.61 0.02 0.02) = 0.005% QD LYS+ 106 - HN ASP- 44 11.55 +/- 0.57 0.246% * 0.7928% (0.98 0.02 0.02) = 0.002% HB ILE 89 - HN ASP- 44 9.48 +/- 0.45 0.789% * 0.1248% (0.15 0.02 0.02) = 0.001% HB3 MET 92 - HN ASP- 44 12.44 +/- 0.52 0.156% * 0.5873% (0.73 0.02 0.02) = 0.001% HG3 PRO 93 - HN ASP- 44 11.68 +/- 0.68 0.232% * 0.2496% (0.31 0.02 0.02) = 0.001% QD LYS+ 99 - HN ASP- 44 14.35 +/- 0.48 0.067% * 0.8016% (0.99 0.02 0.02) = 0.001% HB3 LYS+ 99 - HN ASP- 44 14.27 +/- 0.71 0.070% * 0.3937% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ASP- 44 18.58 +/- 0.46 0.014% * 0.4905% (0.61 0.02 0.02) = 0.000% HB2 LEU 123 - HN ASP- 44 17.88 +/- 0.84 0.018% * 0.2759% (0.34 0.02 0.02) = 0.000% QD LYS+ 102 - HN ASP- 44 16.45 +/- 0.59 0.029% * 0.1416% (0.18 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.03 A, kept. Peak 1006 (1.51, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.537, support = 1.26, residual support = 5.07: HB2 LYS+ 74 - HN ASP- 44 5.58 +/- 0.42 50.878% * 62.7593% (0.65 1.22 5.08) = 70.263% kept HD3 LYS+ 74 - HN ASP- 44 5.74 +/- 0.78 45.577% * 29.5469% (0.28 1.34 5.08) = 29.633% kept QG2 THR 26 - HN ASP- 44 9.08 +/- 0.49 2.572% * 1.4225% (0.90 0.02 0.02) = 0.081% HG2 LYS+ 65 - HN ASP- 44 13.13 +/- 0.81 0.286% * 1.5004% (0.95 0.02 0.02) = 0.009% HD2 LYS+ 121 - HN ASP- 44 15.09 +/- 1.36 0.140% * 1.5547% (0.98 0.02 0.02) = 0.005% QD LYS+ 66 - HN ASP- 44 15.17 +/- 1.00 0.126% * 1.4225% (0.90 0.02 0.02) = 0.004% HG LEU 104 - HN ASP- 44 13.58 +/- 0.40 0.224% * 0.6521% (0.41 0.02 0.02) = 0.003% HB3 LYS+ 121 - HN ASP- 44 15.93 +/- 0.86 0.091% * 0.6521% (0.41 0.02 0.02) = 0.001% HB3 LYS+ 111 - HN ASP- 44 15.32 +/- 0.37 0.106% * 0.4896% (0.31 0.02 0.02) = 0.001% Distance limit 4.50 A violated in 4 structures by 0.39 A, kept. Peak 1007 (1.35, 8.78, 123.55 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 3.36, residual support = 35.0: O HB3 ASP- 44 - HN ASP- 44 3.16 +/- 0.47 98.618% * 95.3563% (0.99 3.36 35.03) = 99.993% kept HB2 LEU 63 - HN ASP- 44 8.91 +/- 0.63 0.357% * 0.5417% (0.95 0.02 0.02) = 0.002% HG LEU 98 - HN ASP- 44 9.08 +/- 0.82 0.237% * 0.5417% (0.95 0.02 0.02) = 0.001% QB ALA 84 - HN ASP- 44 9.02 +/- 0.34 0.231% * 0.4967% (0.87 0.02 0.02) = 0.001% HB3 PRO 93 - HN ASP- 44 9.45 +/- 0.80 0.226% * 0.4783% (0.84 0.02 0.02) = 0.001% HB3 LEU 80 - HN ASP- 44 9.29 +/- 0.62 0.208% * 0.4967% (0.87 0.02 0.02) = 0.001% HB2 LEU 31 - HN ASP- 44 11.85 +/- 0.66 0.048% * 0.4158% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ASP- 44 12.03 +/- 0.23 0.043% * 0.1592% (0.28 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 44 18.08 +/- 0.84 0.004% * 0.5675% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 44 15.37 +/- 0.51 0.011% * 0.2149% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ASP- 44 16.92 +/- 0.39 0.006% * 0.3704% (0.65 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ASP- 44 17.61 +/- 0.62 0.005% * 0.1133% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 44 19.26 +/- 0.39 0.003% * 0.1592% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 44 17.70 +/- 1.17 0.004% * 0.0884% (0.15 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.08 A, kept. Peak 1008 (0.75, 8.78, 123.55 ppm): 7 chemical-shift based assignments, quality = 0.896, support = 4.17, residual support = 15.3: QG1 VAL 43 - HN ASP- 44 4.36 +/- 0.13 83.431% * 97.7613% (0.90 4.17 15.35) = 99.903% kept QG2 VAL 18 - HN ASP- 44 6.62 +/- 0.58 7.809% * 0.5214% (1.00 0.02 0.02) = 0.050% QG2 THR 46 - HN ASP- 44 7.00 +/- 0.61 5.487% * 0.5180% (0.99 0.02 0.02) = 0.035% QD1 ILE 19 - HN ASP- 44 8.74 +/- 0.70 1.475% * 0.3994% (0.76 0.02 0.02) = 0.007% QG1 VAL 41 - HN ASP- 44 9.39 +/- 0.24 0.867% * 0.3795% (0.73 0.02 0.02) = 0.004% HG LEU 31 - HN ASP- 44 9.70 +/- 0.71 0.805% * 0.1034% (0.20 0.02 0.02) = 0.001% QD2 LEU 104 - HN ASP- 44 12.95 +/- 0.26 0.125% * 0.3170% (0.61 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.27 A, kept. Peak 1009 (0.06, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.71, residual support = 15.4: QG2 VAL 43 - HN ASP- 44 2.88 +/- 0.25 97.267% * 99.0020% (0.65 3.71 15.35) = 99.993% kept QD2 LEU 31 - HN ASP- 44 7.15 +/- 0.59 0.533% * 0.6313% (0.76 0.02 0.02) = 0.003% QG2 VAL 83 - HN ASP- 44 6.56 +/- 0.45 0.833% * 0.2549% (0.31 0.02 0.02) = 0.002% QD1 ILE 89 - HN ASP- 44 5.98 +/- 0.23 1.367% * 0.1118% (0.14 0.02 0.02) = 0.002% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1010 (4.84, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.524, support = 0.02, residual support = 0.02: HA PHE 45 - HN VAL 43 8.23 +/- 0.13 96.214% * 36.5033% (0.53 0.02 0.02) = 97.103% kept HA THR 23 - HN VAL 43 15.02 +/- 0.42 2.639% * 21.4145% (0.31 0.02 0.02) = 1.563% kept HA ASP- 78 - HN VAL 43 17.22 +/- 0.19 1.147% * 42.0822% (0.61 0.02 0.02) = 1.334% kept Distance limit 4.40 A violated in 20 structures by 3.78 A, eliminated. Peak unassigned. Peak 1011 (5.33, 9.16, 125.94 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 1.5, residual support = 16.4: HA MET 96 - HN VAL 43 4.52 +/- 0.12 100.000% *100.0000% (0.53 1.50 16.41) = 100.000% kept Distance limit 4.40 A violated in 0 structures by 0.13 A, kept. Peak 1012 (2.21, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 2.96, residual support = 16.4: HB2 MET 96 - HN VAL 43 2.67 +/- 0.27 99.843% * 97.4132% (0.97 2.96 16.41) = 99.999% kept HB VAL 70 - HN VAL 43 9.34 +/- 0.36 0.068% * 0.6123% (0.90 0.02 0.02) = 0.000% HB2 ASP- 105 - HN VAL 43 9.28 +/- 0.32 0.069% * 0.1898% (0.28 0.02 0.02) = 0.000% QG GLN 17 - HN VAL 43 13.54 +/- 0.69 0.007% * 0.5702% (0.84 0.02 0.02) = 0.000% HG2 GLU- 100 - HN VAL 43 13.99 +/- 0.58 0.006% * 0.3865% (0.57 0.02 0.02) = 0.000% HB3 ASP- 76 - HN VAL 43 14.42 +/- 0.58 0.005% * 0.3323% (0.49 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 43 16.88 +/- 0.32 0.002% * 0.4957% (0.73 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1013 (1.76, 9.16, 125.94 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.25, residual support = 60.4: O HB VAL 43 - HN VAL 43 2.99 +/- 0.15 99.864% * 98.9827% (0.87 4.25 60.39) = 100.000% kept HB2 LYS+ 99 - HN VAL 43 10.40 +/- 0.60 0.063% * 0.4104% (0.76 0.02 0.02) = 0.000% HB ILE 89 - HN VAL 43 10.29 +/- 0.29 0.063% * 0.0940% (0.18 0.02 0.02) = 0.000% QD LYS+ 81 - HN VAL 43 16.28 +/- 0.48 0.004% * 0.4300% (0.80 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 43 15.19 +/- 0.60 0.006% * 0.0829% (0.15 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1014 (1.37, 9.16, 125.94 ppm): 15 chemical-shift based assignments, quality = 0.805, support = 5.29, residual support = 38.0: HB VAL 42 - HN VAL 43 4.30 +/- 0.16 56.619% * 75.9624% (0.84 5.60 41.00) = 92.084% kept HG LEU 98 - HN VAL 43 5.15 +/- 0.88 24.706% * 12.5070% (0.49 1.58 0.13) = 6.616% kept HB3 ASP- 44 - HN VAL 43 6.27 +/- 0.35 6.582% * 9.0157% (0.25 2.22 15.35) = 1.271% kept QB LEU 98 - HN VAL 43 5.97 +/- 0.26 8.241% * 0.0569% (0.18 0.02 0.13) = 0.010% HB3 LEU 73 - HN VAL 43 8.06 +/- 0.29 1.399% * 0.2915% (0.90 0.02 8.25) = 0.009% HG3 LYS+ 106 - HN VAL 43 8.56 +/- 0.22 0.916% * 0.3243% (1.00 0.02 0.02) = 0.006% QB ALA 84 - HN VAL 43 10.26 +/- 0.21 0.311% * 0.1972% (0.61 0.02 0.02) = 0.001% HB2 LEU 63 - HN VAL 43 8.78 +/- 0.31 0.822% * 0.0569% (0.18 0.02 0.02) = 0.001% HB3 PRO 93 - HN VAL 43 11.21 +/- 0.72 0.195% * 0.2103% (0.65 0.02 0.02) = 0.001% HG3 LYS+ 102 - HN VAL 43 13.65 +/- 1.21 0.063% * 0.3001% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN VAL 43 13.29 +/- 0.57 0.070% * 0.2484% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 43 15.29 +/- 0.82 0.030% * 0.2715% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 43 17.77 +/- 0.49 0.012% * 0.3137% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN VAL 43 15.93 +/- 0.86 0.025% * 0.1220% (0.38 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 43 19.28 +/- 1.99 0.009% * 0.1220% (0.38 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1015 (0.75, 9.16, 125.94 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 5.34, residual support = 60.4: QG1 VAL 43 - HN VAL 43 2.30 +/- 0.21 99.669% * 98.2437% (0.90 5.34 60.39) = 99.999% kept QG1 VAL 41 - HN VAL 43 6.66 +/- 0.26 0.192% * 0.2977% (0.73 0.02 1.44) = 0.001% QG2 VAL 18 - HN VAL 43 8.75 +/- 0.56 0.042% * 0.4091% (1.00 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 43 10.38 +/- 0.54 0.015% * 0.4064% (0.99 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 43 9.37 +/- 0.30 0.024% * 0.2487% (0.61 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 43 10.59 +/- 0.96 0.014% * 0.3133% (0.76 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 43 8.68 +/- 0.69 0.042% * 0.0811% (0.20 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1016 (0.56, 9.16, 125.94 ppm): 8 chemical-shift based assignments, quality = 0.712, support = 2.19, residual support = 1.55: QG2 VAL 41 - HN VAL 43 5.09 +/- 0.52 14.539% * 90.7009% (0.73 2.31 1.44) = 94.508% kept QD2 LEU 98 - HN VAL 43 3.63 +/- 0.87 75.283% * 0.5694% (0.53 0.02 0.13) = 3.072% kept QD1 LEU 73 - HN VAL 43 6.05 +/- 0.63 4.921% * 6.2577% (0.45 0.26 8.25) = 2.207% kept QD1 LEU 63 - HN VAL 43 6.48 +/- 0.94 3.695% * 0.4852% (0.45 0.02 0.02) = 0.128% QD2 LEU 63 - HN VAL 43 8.04 +/- 0.64 0.899% * 1.0608% (0.98 0.02 0.02) = 0.068% QD1 LEU 80 - HN VAL 43 10.87 +/- 1.68 0.301% * 0.5694% (0.53 0.02 0.02) = 0.012% QD2 LEU 115 - HN VAL 43 10.35 +/- 0.65 0.185% * 0.1895% (0.18 0.02 0.02) = 0.003% QD2 LEU 80 - HN VAL 43 10.15 +/- 0.66 0.177% * 0.1670% (0.15 0.02 0.02) = 0.002% Distance limit 4.17 A violated in 0 structures by 0.02 A, kept. Peak 1017 (0.37, 9.16, 125.94 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.11, residual support = 41.0: QG1 VAL 42 - HN VAL 43 2.57 +/- 0.26 99.911% * 99.2426% (0.97 5.11 41.00) = 100.000% kept QB ALA 64 - HN VAL 43 8.56 +/- 0.47 0.080% * 0.0796% (0.20 0.02 0.02) = 0.000% QB ALA 47 - HN VAL 43 13.25 +/- 0.16 0.006% * 0.4014% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 43 16.59 +/- 1.17 0.002% * 0.2764% (0.69 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1018 (0.08, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.856, support = 0.02, residual support = 0.02: QD1 ILE 89 - HN VAL 43 5.98 +/- 0.17 44.748% * 34.1913% (0.90 0.02 0.02) = 47.554% kept QD2 LEU 31 - HN VAL 43 6.14 +/- 0.54 40.143% * 27.6841% (0.73 0.02 0.02) = 34.541% kept QG2 VAL 83 - HN VAL 43 7.19 +/- 0.36 15.109% * 38.1246% (1.00 0.02 0.02) = 17.904% kept Distance limit 3.90 A violated in 20 structures by 1.32 A, eliminated. Peak unassigned. Peak 1019 (1.83, 8.95, 126.35 ppm): 13 chemical-shift based assignments, quality = 0.571, support = 3.76, residual support = 11.4: HB2 LEU 71 - HN VAL 42 2.66 +/- 0.32 90.318% * 10.4256% (0.22 2.61 4.64) = 53.030% kept HB VAL 41 - HN VAL 42 4.02 +/- 0.21 9.521% * 87.5894% (0.97 5.06 19.10) = 46.968% kept HG12 ILE 103 - HN VAL 42 9.71 +/- 0.51 0.046% * 0.3586% (1.00 0.02 0.02) = 0.001% QB LYS+ 66 - HN VAL 42 11.48 +/- 0.46 0.017% * 0.2995% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - HN VAL 42 11.01 +/- 0.84 0.024% * 0.1223% (0.34 0.02 0.02) = 0.000% HB3 ASP- 105 - HN VAL 42 10.47 +/- 0.39 0.029% * 0.0553% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 42 14.61 +/- 1.15 0.005% * 0.3216% (0.90 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 42 12.91 +/- 1.35 0.013% * 0.0798% (0.22 0.02 0.02) = 0.000% HB ILE 103 - HN VAL 42 11.67 +/- 0.25 0.015% * 0.0710% (0.20 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 42 12.76 +/- 0.25 0.009% * 0.0894% (0.25 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 42 16.99 +/- 0.60 0.002% * 0.2030% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 42 21.41 +/- 0.41 0.000% * 0.3216% (0.90 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 42 21.77 +/- 0.89 0.000% * 0.0628% (0.18 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1020 (1.38, 8.95, 126.35 ppm): 15 chemical-shift based assignments, quality = 0.98, support = 5.55, residual support = 85.6: O HB VAL 42 - HN VAL 42 2.59 +/- 0.11 97.696% * 97.0728% (0.98 5.55 85.62) = 99.996% kept QB LEU 98 - HN VAL 42 5.55 +/- 0.33 1.168% * 0.2022% (0.57 0.02 0.82) = 0.002% HB3 LEU 73 - HN VAL 42 7.22 +/- 0.28 0.226% * 0.3378% (0.95 0.02 2.41) = 0.001% HG LEU 98 - HN VAL 42 6.10 +/- 0.63 0.800% * 0.0483% (0.14 0.02 0.82) = 0.000% HG3 LYS+ 33 - HN VAL 42 9.43 +/- 0.56 0.046% * 0.3563% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN VAL 42 11.52 +/- 0.19 0.013% * 0.2729% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN VAL 42 13.41 +/- 1.34 0.006% * 0.3296% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN VAL 42 11.30 +/- 0.52 0.016% * 0.1102% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 42 14.22 +/- 0.92 0.004% * 0.3500% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 42 13.43 +/- 2.24 0.009% * 0.0993% (0.28 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 42 16.53 +/- 2.11 0.002% * 0.2982% (0.84 0.02 0.02) = 0.000% QB ALA 84 - HN VAL 42 13.10 +/- 0.25 0.006% * 0.0707% (0.20 0.02 0.02) = 0.000% HB2 LEU 80 - HN VAL 42 13.78 +/- 0.68 0.005% * 0.0625% (0.18 0.02 0.02) = 0.000% HB3 PRO 93 - HN VAL 42 14.89 +/- 0.73 0.003% * 0.0795% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 42 20.70 +/- 0.51 0.000% * 0.3097% (0.87 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1021 (0.91, 8.95, 126.35 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 0.856, residual support = 1.19: QD1 LEU 40 - HN VAL 42 4.31 +/- 0.52 98.020% * 97.0241% (0.98 0.86 1.19) = 99.962% kept QD2 LEU 67 - HN VAL 42 8.90 +/- 1.04 1.879% * 1.8508% (0.80 0.02 0.02) = 0.037% QG1 VAL 108 - HN VAL 42 13.97 +/- 0.24 0.101% * 1.1251% (0.49 0.02 0.02) = 0.001% Distance limit 4.36 A violated in 0 structures by 0.19 A, kept. Peak 1022 (0.75, 8.95, 126.35 ppm): 7 chemical-shift based assignments, quality = 0.852, support = 4.61, residual support = 35.2: QG1 VAL 43 - HN VAL 42 3.76 +/- 0.37 70.711% * 50.0970% (0.90 4.37 41.00) = 73.706% kept QG1 VAL 41 - HN VAL 42 4.46 +/- 0.04 25.784% * 48.9944% (0.73 5.28 19.10) = 26.285% kept QG2 VAL 18 - HN VAL 42 8.53 +/- 0.66 0.604% * 0.2548% (1.00 0.02 0.02) = 0.003% QD1 ILE 19 - HN VAL 42 8.77 +/- 1.08 0.613% * 0.1952% (0.76 0.02 0.02) = 0.002% HG LEU 31 - HN VAL 42 7.22 +/- 0.90 1.879% * 0.0505% (0.20 0.02 0.02) = 0.002% QD2 LEU 104 - HN VAL 42 9.16 +/- 0.33 0.351% * 0.1549% (0.61 0.02 0.02) = 0.001% QG2 THR 46 - HN VAL 42 12.47 +/- 0.61 0.057% * 0.2531% (0.99 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.01 A, kept. Peak 1023 (0.56, 8.95, 126.35 ppm): 8 chemical-shift based assignments, quality = 0.719, support = 5.57, residual support = 18.9: QG2 VAL 41 - HN VAL 42 3.00 +/- 0.23 81.518% * 92.8616% (0.73 5.63 19.10) = 98.994% kept QD2 LEU 98 - HN VAL 42 4.47 +/- 0.89 12.841% * 5.8965% (0.53 0.49 0.82) = 0.990% QD1 LEU 73 - HN VAL 42 4.90 +/- 0.26 4.728% * 0.2038% (0.45 0.02 2.41) = 0.013% QD2 LEU 63 - HN VAL 42 7.96 +/- 0.76 0.284% * 0.4455% (0.98 0.02 0.02) = 0.002% QD1 LEU 63 - HN VAL 42 7.25 +/- 0.86 0.539% * 0.2038% (0.45 0.02 0.02) = 0.001% QD1 LEU 80 - HN VAL 42 12.03 +/- 1.62 0.036% * 0.2391% (0.53 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 42 11.21 +/- 0.64 0.033% * 0.0701% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 42 12.33 +/- 0.74 0.020% * 0.0796% (0.18 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1024 (0.36, 8.95, 126.35 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 5.36, residual support = 85.6: QG1 VAL 42 - HN VAL 42 3.75 +/- 0.12 99.978% * 99.2483% (0.87 5.36 85.62) = 100.000% kept QB ALA 47 - HN VAL 42 16.14 +/- 0.11 0.016% * 0.3260% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 42 19.29 +/- 1.07 0.006% * 0.4257% (1.00 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1025 (0.15, 8.95, 126.35 ppm): 3 chemical-shift based assignments, quality = 0.599, support = 5.24, residual support = 84.3: QG2 VAL 42 - HN VAL 42 3.01 +/- 0.26 79.206% * 93.9161% (0.61 5.30 85.62) = 98.418% kept QG2 VAL 70 - HN VAL 42 3.83 +/- 0.17 20.526% * 5.8220% (0.14 1.47 1.41) = 1.581% kept QG2 VAL 75 - HN VAL 42 7.90 +/- 0.34 0.268% * 0.2619% (0.45 0.02 0.02) = 0.001% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1026 (1.82, 9.02, 128.16 ppm): 10 chemical-shift based assignments, quality = 0.893, support = 4.24, residual support = 70.4: O HB VAL 41 - HN VAL 41 3.01 +/- 0.23 94.059% * 79.3341% (0.90 4.27 71.19) = 98.749% kept HB2 LEU 71 - HN VAL 41 5.04 +/- 0.44 5.096% * 18.4961% (0.61 1.47 4.00) = 1.247% kept QB LYS+ 102 - HN VAL 41 7.77 +/- 1.08 0.478% * 0.3164% (0.76 0.02 0.02) = 0.002% HG12 ILE 103 - HN VAL 41 8.22 +/- 0.57 0.326% * 0.3164% (0.76 0.02 0.02) = 0.001% QB LYS+ 66 - HN VAL 41 12.55 +/- 0.46 0.020% * 0.4104% (0.99 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 41 14.97 +/- 0.29 0.007% * 0.2679% (0.65 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 41 14.57 +/- 1.14 0.008% * 0.2015% (0.49 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 41 19.80 +/- 0.53 0.001% * 0.3917% (0.95 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 41 16.64 +/- 0.91 0.004% * 0.0639% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 41 24.38 +/- 0.46 0.000% * 0.2015% (0.49 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 1027 (1.43, 9.02, 128.16 ppm): 13 chemical-shift based assignments, quality = 0.175, support = 3.78, residual support = 20.0: HG LEU 40 - HN VAL 41 3.50 +/- 0.82 98.115% * 80.6092% (0.18 3.78 19.98) = 99.964% kept HG LEU 73 - HN VAL 41 8.74 +/- 0.49 0.680% * 1.4780% (0.61 0.02 0.02) = 0.013% HB3 LEU 67 - HN VAL 41 10.23 +/- 1.39 0.294% * 2.3052% (0.95 0.02 0.02) = 0.009% HG2 LYS+ 102 - HN VAL 41 9.36 +/- 1.17 0.474% * 1.1862% (0.49 0.02 0.02) = 0.007% HD3 LYS+ 121 - HN VAL 41 12.03 +/- 2.41 0.226% * 0.8312% (0.34 0.02 0.02) = 0.002% HG12 ILE 19 - HN VAL 41 13.56 +/- 0.60 0.052% * 2.1855% (0.90 0.02 0.02) = 0.001% QG LYS+ 66 - HN VAL 41 14.17 +/- 0.59 0.043% * 1.9513% (0.80 0.02 0.02) = 0.001% QB ALA 61 - HN VAL 41 14.34 +/- 0.33 0.034% * 2.4315% (1.00 0.02 0.02) = 0.001% HG LEU 80 - HN VAL 41 16.54 +/- 1.09 0.015% * 2.3517% (0.97 0.02 0.02) = 0.000% QB ALA 110 - HN VAL 41 17.42 +/- 0.36 0.011% * 2.3052% (0.95 0.02 0.02) = 0.000% HB2 LEU 80 - HN VAL 41 16.76 +/- 0.59 0.014% * 1.1862% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN VAL 41 15.61 +/- 0.50 0.021% * 0.7521% (0.31 0.02 0.02) = 0.000% HB3 LEU 115 - HN VAL 41 15.96 +/- 0.92 0.021% * 0.4268% (0.18 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 4 structures by 0.37 A, kept. Peak 1028 (1.28, 9.02, 128.16 ppm): 7 chemical-shift based assignments, quality = 0.872, support = 1.46, residual support = 9.03: QB ALA 34 - HN VAL 41 3.90 +/- 0.22 87.906% * 73.6555% (0.90 1.46 9.41) = 95.948% kept QG2 THR 39 - HN VAL 41 5.51 +/- 0.28 11.746% * 23.2589% (0.28 1.49 0.02) = 4.048% kept HG3 LYS+ 38 - HN VAL 41 10.34 +/- 0.53 0.271% * 0.5916% (0.53 0.02 0.02) = 0.002% QG2 ILE 56 - HN VAL 41 14.54 +/- 0.71 0.036% * 0.8165% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN VAL 41 17.04 +/- 0.66 0.014% * 1.1145% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN VAL 41 15.96 +/- 0.24 0.019% * 0.2503% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN VAL 41 18.19 +/- 0.84 0.009% * 0.3126% (0.28 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1029 (0.98, 9.02, 128.16 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 4.53, residual support = 20.0: QD2 LEU 40 - HN VAL 41 2.30 +/- 0.65 99.134% * 97.7614% (0.92 4.53 19.98) = 99.997% kept QD2 LEU 71 - HN VAL 41 6.92 +/- 0.39 0.389% * 0.3023% (0.65 0.02 4.00) = 0.001% QD1 LEU 67 - HN VAL 41 8.04 +/- 0.65 0.169% * 0.4421% (0.95 0.02 0.02) = 0.001% QG2 ILE 103 - HN VAL 41 8.14 +/- 0.32 0.147% * 0.4632% (0.99 0.02 0.02) = 0.001% QD1 ILE 103 - HN VAL 41 8.46 +/- 0.61 0.141% * 0.2459% (0.53 0.02 0.02) = 0.000% QG2 ILE 119 - HN VAL 41 12.03 +/- 0.80 0.012% * 0.1594% (0.34 0.02 0.02) = 0.000% HB VAL 75 - HN VAL 41 13.94 +/- 0.46 0.006% * 0.1594% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN VAL 41 16.49 +/- 0.67 0.002% * 0.4663% (1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1030 (0.76, 9.02, 128.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.48, residual support = 71.2: QG1 VAL 41 - HN VAL 41 1.90 +/- 0.07 99.738% * 98.1853% (1.00 4.48 71.19) = 99.999% kept QG1 VAL 43 - HN VAL 41 5.95 +/- 0.27 0.111% * 0.4145% (0.95 0.02 1.44) = 0.000% QD2 LEU 104 - HN VAL 41 6.15 +/- 0.28 0.094% * 0.0867% (0.20 0.02 0.02) = 0.000% QD2 LEU 73 - HN VAL 41 7.41 +/- 0.63 0.034% * 0.1965% (0.45 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 41 8.49 +/- 0.89 0.019% * 0.2658% (0.61 0.02 0.02) = 0.000% QG2 VAL 18 - HN VAL 41 11.76 +/- 0.71 0.002% * 0.3349% (0.76 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 41 11.80 +/- 1.03 0.002% * 0.1353% (0.31 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 41 15.86 +/- 0.59 0.000% * 0.2835% (0.65 0.02 0.02) = 0.000% QD1 ILE 56 - HN VAL 41 15.22 +/- 0.54 0.000% * 0.0976% (0.22 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1031 (0.56, 9.02, 128.16 ppm): 8 chemical-shift based assignments, quality = 0.706, support = 4.09, residual support = 67.0: QG2 VAL 41 - HN VAL 41 3.68 +/- 0.18 67.993% * 79.0165% (0.73 4.38 71.19) = 89.998% kept QD2 LEU 98 - HN VAL 41 4.34 +/- 0.56 30.402% * 19.6246% (0.53 1.50 29.38) = 9.994% kept QD2 LEU 63 - HN VAL 41 8.88 +/- 0.77 0.386% * 0.4875% (0.98 0.02 0.02) = 0.003% QD1 LEU 73 - HN VAL 41 7.89 +/- 0.39 0.749% * 0.2230% (0.45 0.02 0.02) = 0.003% QD1 LEU 63 - HN VAL 41 8.86 +/- 0.86 0.396% * 0.2230% (0.45 0.02 0.02) = 0.001% QD1 LEU 80 - HN VAL 41 14.74 +/- 1.60 0.023% * 0.2617% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 41 13.90 +/- 0.70 0.026% * 0.0871% (0.18 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 41 13.86 +/- 0.63 0.025% * 0.0767% (0.15 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1032 (0.21, 9.02, 128.16 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 2.73, residual support = 2.73: QG2 VAL 70 - HN VAL 41 4.41 +/- 0.25 98.901% * 98.4570% (0.18 2.73 2.73) = 99.983% kept QG2 THR 118 - HN VAL 41 9.41 +/- 0.31 1.099% * 1.5430% (0.38 0.02 0.02) = 0.017% Distance limit 4.69 A violated in 0 structures by 0.01 A, kept. Not enough quality. Peak unassigned. Peak 1033 (4.04, 8.88, 128.13 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 1.5, residual support = 34.7: HA VAL 70 - HN LEU 40 2.91 +/- 0.43 99.129% * 90.5299% (0.28 1.50 34.69) = 99.961% kept HB2 SER 37 - HN LEU 40 6.90 +/- 0.54 0.814% * 4.0076% (0.92 0.02 0.02) = 0.036% HA1 GLY 16 - HN LEU 40 11.45 +/- 1.73 0.054% * 4.2554% (0.98 0.02 0.02) = 0.003% HA GLN 116 - HN LEU 40 17.33 +/- 0.58 0.003% * 1.2071% (0.28 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1034 (3.84, 8.88, 128.13 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 3.89, residual support = 23.4: HB THR 39 - HN LEU 40 3.85 +/- 0.13 96.142% * 94.9472% (0.41 3.90 23.45) = 99.985% kept HB3 SER 37 - HN LEU 40 6.68 +/- 0.19 3.671% * 0.3297% (0.28 0.02 0.02) = 0.013% HA GLN 30 - HN LEU 40 11.31 +/- 0.42 0.152% * 1.1218% (0.95 0.02 0.02) = 0.002% QB SER 13 - HN LEU 40 16.20 +/- 2.21 0.026% * 0.5316% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN LEU 40 22.87 +/- 0.71 0.002% * 0.9063% (0.76 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 40 23.23 +/- 0.74 0.002% * 0.6714% (0.57 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 40 21.23 +/- 0.37 0.003% * 0.3297% (0.28 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 40 27.95 +/- 0.54 0.001% * 1.1624% (0.98 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1035 (2.99, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 1.09, residual support = 15.0: QE LYS+ 99 - HN LEU 40 4.16 +/- 0.37 98.239% * 90.2210% (0.57 1.09 15.03) = 99.973% kept HB2 PHE 97 - HN LEU 40 10.65 +/- 0.42 0.380% * 2.8174% (0.97 0.02 1.35) = 0.012% QE LYS+ 38 - HN LEU 40 9.24 +/- 0.56 1.073% * 0.9011% (0.31 0.02 0.02) = 0.011% HB3 TRP 27 - HN LEU 40 15.51 +/- 0.50 0.042% * 2.8616% (0.98 0.02 0.02) = 0.001% HB3 PHE 60 - HN LEU 40 14.26 +/- 0.63 0.070% * 1.0957% (0.38 0.02 0.02) = 0.001% QE LYS+ 102 - HN LEU 40 12.93 +/- 1.18 0.157% * 0.4504% (0.15 0.02 0.02) = 0.001% QE LYS+ 106 - HN LEU 40 15.64 +/- 0.81 0.039% * 1.6528% (0.57 0.02 0.02) = 0.001% Distance limit 4.58 A violated in 0 structures by 0.02 A, kept. Peak 1036 (1.93, 8.88, 128.13 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 4.73, residual support = 100.7: O HB2 LEU 40 - HN LEU 40 2.24 +/- 0.08 99.995% * 98.8365% (0.97 4.73 100.73) = 100.000% kept HB3 MET 96 - HN LEU 40 13.92 +/- 0.25 0.002% * 0.3994% (0.92 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 40 16.09 +/- 1.50 0.001% * 0.2799% (0.65 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 40 14.15 +/- 1.37 0.002% * 0.0963% (0.22 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 40 21.60 +/- 3.54 0.000% * 0.1940% (0.45 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 40 26.94 +/- 0.93 0.000% * 0.1940% (0.45 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1037 (1.46, 8.88, 128.13 ppm): 10 chemical-shift based assignments, quality = 0.636, support = 5.05, residual support = 100.7: O HB3 LEU 40 - HN LEU 40 2.66 +/- 0.09 94.241% * 35.5647% (0.61 4.97 100.73) = 90.787% kept HG LEU 40 - HN LEU 40 4.33 +/- 0.12 5.377% * 63.2507% (0.92 5.81 100.73) = 9.212% kept HG LEU 67 - HN LEU 40 8.82 +/- 1.10 0.102% * 0.2313% (0.98 0.02 0.02) = 0.001% HB3 LEU 67 - HN LEU 40 7.82 +/- 1.27 0.218% * 0.0364% (0.15 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 40 10.11 +/- 0.46 0.033% * 0.1058% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 40 12.38 +/- 1.48 0.012% * 0.1336% (0.57 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 40 13.78 +/- 0.70 0.005% * 0.1971% (0.84 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 40 12.55 +/- 0.65 0.009% * 0.0656% (0.28 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 40 17.80 +/- 0.96 0.001% * 0.2178% (0.92 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 40 18.89 +/- 1.14 0.001% * 0.1971% (0.84 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1038 (1.28, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.299, support = 3.58, residual support = 22.6: QG2 THR 39 - HN LEU 40 2.28 +/- 0.23 97.682% * 38.7439% (0.28 3.65 23.45) = 96.562% kept QB ALA 34 - HN LEU 40 4.46 +/- 0.19 2.278% * 59.1593% (0.90 1.73 0.02) = 3.438% kept HG3 LYS+ 38 - HN LEU 40 8.61 +/- 0.15 0.038% * 0.4020% (0.53 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 40 16.28 +/- 0.73 0.001% * 0.5549% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN LEU 40 18.75 +/- 0.74 0.000% * 0.7573% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN LEU 40 18.69 +/- 0.33 0.000% * 0.1701% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 40 21.32 +/- 0.93 0.000% * 0.2124% (0.28 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1039 (0.85, 8.88, 128.13 ppm): 6 chemical-shift based assignments, quality = 0.844, support = 1.45, residual support = 32.5: QG1 VAL 70 - HN LEU 40 3.84 +/- 0.72 87.955% * 62.7448% (0.84 1.50 34.69) = 93.700% kept QD1 LEU 71 - HN LEU 40 6.35 +/- 0.86 10.769% * 34.3718% (0.98 0.70 0.02) = 6.285% kept QD1 LEU 123 - HN LEU 40 10.27 +/- 1.14 0.465% * 0.9818% (0.98 0.02 0.02) = 0.008% HB3 LEU 104 - HN LEU 40 10.10 +/- 0.28 0.286% * 0.9246% (0.92 0.02 0.02) = 0.004% QG1 VAL 18 - HN LEU 40 11.75 +/- 1.12 0.140% * 0.7273% (0.73 0.02 0.02) = 0.002% HB3 LEU 63 - HN LEU 40 9.99 +/- 0.89 0.384% * 0.2497% (0.25 0.02 0.02) = 0.002% Distance limit 3.96 A violated in 1 structures by 0.11 A, kept. Peak 1040 (0.97, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.54, support = 4.85, residual support = 97.6: QD2 LEU 40 - HN LEU 40 4.06 +/- 0.15 83.900% * 77.4988% (0.53 4.98 100.73) = 96.852% kept QD2 LEU 71 - HN LEU 40 5.89 +/- 0.50 10.318% * 20.2893% (0.98 0.70 0.02) = 3.118% kept QD1 LEU 67 - HN LEU 40 6.59 +/- 0.57 5.334% * 0.3347% (0.57 0.02 0.02) = 0.027% QD1 ILE 103 - HN LEU 40 12.20 +/- 0.69 0.130% * 0.5458% (0.92 0.02 0.02) = 0.001% QG2 ILE 103 - HN LEU 40 11.60 +/- 0.38 0.166% * 0.4061% (0.69 0.02 0.02) = 0.001% QG2 ILE 119 - HN LEU 40 12.03 +/- 0.88 0.140% * 0.4518% (0.76 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN LEU 40 17.97 +/- 0.89 0.012% * 0.4734% (0.80 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.03 A, kept. Peak 1041 (0.20, 8.88, 128.13 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 5.91, residual support = 34.7: QG2 VAL 70 - HN LEU 40 3.84 +/- 0.29 100.000% *100.0000% (0.57 5.91 34.69) = 100.000% kept Distance limit 4.27 A violated in 0 structures by 0.01 A, kept. Peak 1042 (4.11, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.223, support = 2.0, residual support = 10.7: HA ALA 34 - HN THR 39 2.31 +/- 0.16 99.732% * 83.8885% (0.22 2.00 10.69) = 99.990% kept HA GLU- 36 - HN THR 39 6.30 +/- 0.07 0.263% * 3.0172% (0.80 0.02 0.02) = 0.009% HA ASN 28 - HN THR 39 12.36 +/- 0.28 0.005% * 1.4142% (0.38 0.02 0.02) = 0.000% HA ALA 124 - HN THR 39 17.87 +/- 1.46 0.001% * 3.6364% (0.97 0.02 0.02) = 0.000% HA LYS+ 81 - HN THR 39 24.57 +/- 0.39 0.000% * 3.3792% (0.90 0.02 0.02) = 0.000% HA LEU 115 - HN THR 39 21.05 +/- 0.52 0.000% * 1.2853% (0.34 0.02 0.02) = 0.000% HA ARG+ 54 - HN THR 39 28.12 +/- 1.05 0.000% * 3.3792% (0.90 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 1043 (4.42, 7.75, 114.55 ppm): 8 chemical-shift based assignments, quality = 0.86, support = 2.41, residual support = 6.0: HA SER 37 - HN THR 39 4.17 +/- 0.03 84.865% * 48.6031% (0.90 2.28 2.94) = 85.081% kept HA LEU 40 - HN THR 39 5.59 +/- 0.05 14.704% * 49.1814% (0.65 3.19 23.45) = 14.917% kept HA GLU- 15 - HN THR 39 12.92 +/- 1.42 0.125% * 0.3975% (0.84 0.02 0.02) = 0.001% HA VAL 42 - HN THR 39 11.11 +/- 0.13 0.237% * 0.1623% (0.34 0.02 0.02) = 0.001% HA GLN 17 - HN THR 39 15.78 +/- 0.84 0.031% * 0.4268% (0.90 0.02 0.02) = 0.000% HA SER 13 - HN THR 39 16.78 +/- 2.24 0.031% * 0.3975% (0.84 0.02 0.02) = 0.000% HA PRO 58 - HN THR 39 22.13 +/- 0.51 0.004% * 0.3811% (0.80 0.02 0.02) = 0.000% HA THR 46 - HN THR 39 23.67 +/- 0.33 0.003% * 0.4502% (0.95 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.01 A, kept. Peak 1044 (3.84, 7.75, 114.55 ppm): 8 chemical-shift based assignments, quality = 0.387, support = 3.02, residual support = 28.3: O HB THR 39 - HN THR 39 2.57 +/- 0.18 64.200% * 68.6792% (0.41 3.26 33.90) = 81.901% kept HB3 SER 37 - HN THR 39 2.85 +/- 0.17 35.768% * 27.2395% (0.28 1.91 2.94) = 18.098% kept HA GLN 30 - HN THR 39 9.44 +/- 0.34 0.029% * 0.9693% (0.95 0.02 0.02) = 0.001% QB SER 13 - HN THR 39 15.56 +/- 2.47 0.002% * 0.4594% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN THR 39 22.64 +/- 0.79 0.000% * 0.7831% (0.76 0.02 0.02) = 0.000% HB2 CYS 53 - HN THR 39 26.23 +/- 0.69 0.000% * 0.5801% (0.57 0.02 0.02) = 0.000% HA ILE 89 - HN THR 39 23.28 +/- 0.31 0.000% * 0.2849% (0.28 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 39 30.92 +/- 0.43 0.000% * 1.0044% (0.98 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1045 (1.27, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.787, support = 2.97, residual support = 19.6: QB ALA 34 - HN THR 39 3.52 +/- 0.17 51.890% * 24.4170% (1.00 2.00 10.69) = 52.110% kept QG2 THR 39 - HN THR 39 3.64 +/- 0.05 42.713% * 20.3816% (0.49 3.42 33.90) = 35.805% kept HG3 LYS+ 38 - HN THR 39 5.16 +/- 0.21 5.382% * 54.5956% (0.76 5.84 15.37) = 12.084% kept QG2 THR 23 - HN THR 39 18.05 +/- 0.78 0.003% * 0.2123% (0.87 0.02 0.02) = 0.000% HG13 ILE 19 - HN THR 39 14.78 +/- 0.73 0.010% * 0.0484% (0.20 0.02 0.02) = 0.000% QG2 ILE 56 - HN THR 39 19.18 +/- 0.73 0.002% * 0.2259% (0.92 0.02 0.02) = 0.000% QB ALA 91 - HN THR 39 23.38 +/- 0.76 0.001% * 0.1191% (0.49 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1046 (3.79, 7.88, 117.58 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.07, residual support = 208.6: O HA LYS+ 38 - HN LYS+ 38 2.21 +/- 0.00 99.556% * 99.2577% (0.80 6.07 208.56) = 99.999% kept HA GLU- 100 - HN LYS+ 38 5.82 +/- 0.82 0.443% * 0.2311% (0.57 0.02 0.02) = 0.001% HA VAL 83 - HN LYS+ 38 20.18 +/- 0.47 0.000% * 0.2148% (0.53 0.02 0.02) = 0.000% HA VAL 24 - HN LYS+ 38 18.49 +/- 0.27 0.000% * 0.1135% (0.28 0.02 0.02) = 0.000% HD2 PRO 58 - HN LYS+ 38 27.19 +/- 0.46 0.000% * 0.1830% (0.45 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1047 (2.18, 7.88, 117.58 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 208.6: O HB2 LYS+ 38 - HN LYS+ 38 3.54 +/- 0.05 99.866% * 99.0693% (1.00 5.07 208.56) = 100.000% kept HB VAL 70 - HN LYS+ 38 12.12 +/- 0.64 0.066% * 0.0773% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LYS+ 38 15.01 +/- 0.54 0.018% * 0.2838% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 38 13.23 +/- 0.35 0.037% * 0.1333% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HN LYS+ 38 16.92 +/- 1.05 0.009% * 0.0974% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HN LYS+ 38 19.33 +/- 0.48 0.004% * 0.1333% (0.34 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 38 28.98 +/- 0.45 0.000% * 0.2056% (0.53 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1048 (1.89, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 5.2, residual support = 208.6: O HB3 LYS+ 38 - HN LYS+ 38 3.97 +/- 0.03 94.677% * 97.9175% (0.90 5.20 208.56) = 99.995% kept QB LYS+ 33 - HN LYS+ 38 6.52 +/- 0.33 5.127% * 0.0830% (0.20 0.02 0.02) = 0.005% HB3 GLN 30 - HN LYS+ 38 11.47 +/- 0.28 0.166% * 0.4159% (0.99 0.02 0.02) = 0.001% QB LYS+ 106 - HN LYS+ 38 17.54 +/- 0.28 0.013% * 0.1431% (0.34 0.02 0.02) = 0.000% HG3 MET 11 - HN LYS+ 38 20.87 +/- 4.22 0.013% * 0.0934% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 38 26.53 +/- 0.48 0.001% * 0.3763% (0.90 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 38 27.22 +/- 0.55 0.001% * 0.3207% (0.76 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 38 24.46 +/- 0.40 0.002% * 0.1295% (0.31 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 38 29.81 +/- 0.43 0.001% * 0.4159% (0.99 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 38 28.17 +/- 1.09 0.001% * 0.1046% (0.25 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1049 (1.31, 7.88, 117.58 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.85, residual support = 208.6: HG2 LYS+ 38 - HN LYS+ 38 2.64 +/- 0.13 99.824% * 98.4015% (0.65 5.85 208.56) = 100.000% kept HG2 LYS+ 99 - HN LYS+ 38 7.97 +/- 0.38 0.136% * 0.2737% (0.53 0.02 0.02) = 0.000% HB2 LEU 31 - HN LYS+ 38 9.85 +/- 0.26 0.039% * 0.1158% (0.22 0.02 0.02) = 0.000% QB ALA 88 - HN LYS+ 38 21.11 +/- 0.49 0.000% * 0.4921% (0.95 0.02 0.02) = 0.000% QG2 THR 77 - HN LYS+ 38 21.76 +/- 0.36 0.000% * 0.4921% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HN LYS+ 38 18.67 +/- 0.77 0.001% * 0.0803% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 38 29.94 +/- 0.39 0.000% * 0.1446% (0.28 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1051 (3.87, 7.91, 112.05 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.41, residual support = 25.2: O HB3 SER 37 - HN SER 37 2.47 +/- 0.09 97.731% * 97.1862% (0.99 3.42 25.15) = 99.987% kept HB THR 39 - HN SER 37 4.70 +/- 0.20 2.210% * 0.5691% (0.99 0.02 2.94) = 0.013% HA GLN 30 - HN SER 37 8.61 +/- 0.29 0.056% * 0.1136% (0.20 0.02 0.02) = 0.000% QB SER 13 - HN SER 37 15.29 +/- 2.60 0.003% * 0.5629% (0.98 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 37 22.46 +/- 0.82 0.000% * 0.4388% (0.76 0.02 0.02) = 0.000% HB THR 118 - HN SER 37 22.61 +/- 0.42 0.000% * 0.4170% (0.73 0.02 0.02) = 0.000% HA ILE 89 - HN SER 37 24.63 +/- 0.29 0.000% * 0.5691% (0.99 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 37 32.60 +/- 0.41 0.000% * 0.1432% (0.25 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.15, 7.91, 112.05 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 19.0: QB GLU- 36 - HN SER 37 3.23 +/- 0.21 98.979% * 98.3026% (1.00 3.72 19.01) = 99.999% kept HG3 GLU- 100 - HN SER 37 7.77 +/- 1.16 0.945% * 0.0927% (0.18 0.02 0.02) = 0.001% HB3 GLU- 29 - HN SER 37 11.50 +/- 0.38 0.052% * 0.4591% (0.87 0.02 0.02) = 0.000% HG3 GLU- 29 - HN SER 37 13.43 +/- 0.63 0.023% * 0.2576% (0.49 0.02 0.02) = 0.000% HB3 GLU- 79 - HN SER 37 23.42 +/- 0.41 0.001% * 0.5245% (0.99 0.02 0.02) = 0.000% HB2 GLN 90 - HN SER 37 28.75 +/- 0.53 0.000% * 0.3635% (0.69 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.03 A, kept. Peak 1053 (1.30, 7.91, 112.05 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 4.14, residual support = 8.51: HG2 LYS+ 38 - HN SER 37 4.58 +/- 0.05 98.709% * 97.0801% (0.38 4.14 8.51) = 99.995% kept HG2 LYS+ 99 - HN SER 37 9.56 +/- 0.40 1.238% * 0.3475% (0.28 0.02 0.02) = 0.004% QG2 THR 23 - HN SER 37 17.43 +/- 0.81 0.034% * 0.4263% (0.34 0.02 0.02) = 0.000% QG2 THR 77 - HN SER 37 21.34 +/- 0.42 0.010% * 1.2387% (0.99 0.02 0.02) = 0.000% QB ALA 88 - HN SER 37 21.34 +/- 0.41 0.010% * 0.9075% (0.73 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.20 A, kept. Peak 1054 (2.93, 7.76, 119.36 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.05, residual support = 45.8: HB2 ASN 35 - HN GLU- 36 3.46 +/- 0.13 90.630% * 97.9496% (0.65 6.05 45.80) = 99.954% kept QE LYS+ 33 - HN GLU- 36 5.48 +/- 0.84 9.280% * 0.4340% (0.87 0.02 0.02) = 0.045% HB2 ASN 28 - HN GLU- 36 11.13 +/- 0.25 0.084% * 0.4733% (0.95 0.02 0.02) = 0.000% HB2 ASP- 86 - HN GLU- 36 18.51 +/- 0.55 0.004% * 0.4733% (0.95 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 36 21.15 +/- 1.16 0.002% * 0.4992% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 36 27.12 +/- 0.35 0.000% * 0.1707% (0.34 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.01 A, kept. Peak 1055 (2.47, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.84, residual support = 82.8: HG2 GLU- 36 - HN GLU- 36 3.52 +/- 0.45 99.984% * 99.4341% (0.97 4.84 82.81) = 100.000% kept HG3 MET 96 - HN GLU- 36 15.76 +/- 0.56 0.015% * 0.3406% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HN GLU- 36 23.94 +/- 0.74 0.001% * 0.1596% (0.38 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 36 28.83 +/- 0.61 0.000% * 0.0656% (0.15 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.08 A, kept. Peak 1056 (2.14, 7.76, 119.36 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 7.31, residual support = 82.8: O QB GLU- 36 - HN GLU- 36 2.09 +/- 0.07 99.953% * 99.1707% (0.90 7.31 82.81) = 100.000% kept HG3 GLU- 100 - HN GLU- 36 8.48 +/- 1.11 0.035% * 0.1135% (0.38 0.02 0.02) = 0.000% HB3 GLU- 29 - HN GLU- 36 10.01 +/- 0.35 0.009% * 0.1834% (0.61 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 36 11.74 +/- 0.50 0.003% * 0.0754% (0.25 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 36 22.39 +/- 0.44 0.000% * 0.2860% (0.95 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 36 17.80 +/- 0.31 0.000% * 0.0467% (0.15 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 36 27.86 +/- 0.60 0.000% * 0.1243% (0.41 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1057 (2.29, 7.76, 119.36 ppm): 11 chemical-shift based assignments, quality = 0.647, support = 4.84, residual support = 82.8: HG3 GLU- 36 - HN GLU- 36 3.97 +/- 0.04 99.556% * 97.3188% (0.65 4.84 82.81) = 99.999% kept QG GLU- 15 - HN GLU- 36 11.88 +/- 2.29 0.272% * 0.2784% (0.45 0.02 0.02) = 0.001% QB MET 11 - HN GLU- 36 17.77 +/- 4.43 0.075% * 0.5570% (0.90 0.02 0.02) = 0.000% QG GLU- 14 - HN GLU- 36 15.23 +/- 1.95 0.046% * 0.1917% (0.31 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLU- 36 15.37 +/- 0.80 0.032% * 0.1549% (0.25 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 36 18.45 +/- 0.53 0.010% * 0.2119% (0.34 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 36 23.16 +/- 0.73 0.003% * 0.3023% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN GLU- 36 24.20 +/- 0.59 0.002% * 0.3516% (0.57 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 36 23.23 +/- 0.78 0.003% * 0.1229% (0.20 0.02 0.02) = 0.000% HG2 MET 92 - HN GLU- 36 30.01 +/- 1.25 0.001% * 0.4018% (0.65 0.02 0.02) = 0.000% HG2 PRO 52 - HN GLU- 36 31.21 +/- 0.94 0.000% * 0.1088% (0.18 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.09 A, kept. Peak 1058 (3.55, 6.53, 110.12 ppm): 3 chemical-shift based assignments, quality = 0.219, support = 0.02, residual support = 0.02: HA2 GLY 101 - HD22 ASN 35 5.81 +/- 1.77 97.884% * 14.8773% (0.20 0.02 0.02) = 94.177% kept HB2 TRP 27 - HD22 ASN 35 13.98 +/- 1.36 2.087% * 42.5614% (0.57 0.02 0.02) = 5.744% kept HD2 PRO 93 - HD22 ASN 35 27.24 +/- 1.35 0.029% * 42.5614% (0.57 0.02 0.02) = 0.079% Distance limit 4.67 A violated in 10 structures by 1.32 A, eliminated. Peak unassigned. Peak 1059 (2.94, 6.53, 110.12 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 3.59, residual support = 54.1: O HB2 ASN 35 - HD22 ASN 35 3.64 +/- 0.21 99.297% * 97.2796% (0.76 3.59 54.07) = 99.996% kept QE LYS+ 33 - HD22 ASN 35 10.14 +/- 1.25 0.374% * 0.5418% (0.76 0.02 0.69) = 0.002% HB2 ASN 28 - HD22 ASN 35 10.41 +/- 1.09 0.303% * 0.6150% (0.87 0.02 0.02) = 0.002% HB2 ASP- 86 - HD22 ASN 35 15.16 +/- 1.05 0.025% * 0.7027% (0.99 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 35 24.05 +/- 1.09 0.001% * 0.6842% (0.96 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 35 26.71 +/- 1.36 0.001% * 0.1768% (0.25 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1060 (3.99, 7.37, 110.13 ppm): 10 chemical-shift based assignments, quality = 0.763, support = 1.65, residual support = 6.72: HA GLN 32 - HD21 ASN 35 3.72 +/- 0.57 97.292% * 62.4711% (0.76 1.66 6.78) = 98.972% kept HA LYS+ 33 - HD21 ASN 35 7.25 +/- 0.55 1.960% * 31.8909% (0.69 0.94 0.69) = 1.018% kept HA GLU- 29 - HD21 ASN 35 8.64 +/- 0.72 0.666% * 0.8250% (0.83 0.02 0.02) = 0.009% HA VAL 70 - HD21 ASN 35 13.25 +/- 0.99 0.059% * 0.3707% (0.38 0.02 0.02) = 0.000% HB2 SER 82 - HD21 ASN 35 18.33 +/- 1.28 0.009% * 0.9117% (0.92 0.02 0.02) = 0.000% HA VAL 18 - HD21 ASN 35 18.40 +/- 1.29 0.008% * 0.8567% (0.87 0.02 0.02) = 0.000% HA ALA 88 - HD21 ASN 35 21.09 +/- 0.66 0.004% * 0.7909% (0.80 0.02 0.02) = 0.000% HA SER 48 - HD21 ASN 35 28.41 +/- 1.15 0.001% * 0.9532% (0.96 0.02 0.02) = 0.000% HA GLN 116 - HD21 ASN 35 25.94 +/- 1.22 0.001% * 0.3707% (0.38 0.02 0.02) = 0.000% HD2 PRO 52 - HD21 ASN 35 30.15 +/- 1.11 0.000% * 0.5592% (0.57 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1061 (2.93, 7.37, 110.13 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 3.59, residual support = 54.1: O HB2 ASN 35 - HD21 ASN 35 2.53 +/- 0.44 99.676% * 96.3203% (0.61 3.59 54.07) = 99.997% kept QE LYS+ 33 - HD21 ASN 35 9.01 +/- 1.45 0.214% * 0.7932% (0.90 0.02 0.69) = 0.002% HB2 ASN 28 - HD21 ASN 35 9.32 +/- 0.77 0.105% * 0.8536% (0.96 0.02 0.02) = 0.001% HB2 ASP- 86 - HD21 ASN 35 15.13 +/- 0.59 0.004% * 0.8165% (0.92 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 35 23.42 +/- 1.17 0.000% * 0.8845% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 35 25.99 +/- 1.05 0.000% * 0.3320% (0.38 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1062 (4.00, 8.06, 119.69 ppm): 10 chemical-shift based assignments, quality = 0.679, support = 3.84, residual support = 37.3: O HA GLN 32 - HN GLN 32 2.72 +/- 0.02 79.944% * 34.4317% (0.65 4.11 42.26) = 87.566% kept HA GLU- 29 - HN GLN 32 3.48 +/- 0.18 18.582% * 17.3496% (0.92 1.45 0.43) = 10.256% kept HA LYS+ 33 - HN GLN 32 5.30 +/- 0.04 1.459% * 46.9407% (0.80 4.52 12.68) = 2.178% kept HA VAL 70 - HN GLN 32 12.50 +/- 0.38 0.009% * 0.1261% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HN GLN 32 14.61 +/- 0.55 0.003% * 0.2451% (0.95 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 32 15.74 +/- 1.15 0.002% * 0.2540% (0.98 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 32 20.25 +/- 0.45 0.000% * 0.1780% (0.69 0.02 0.02) = 0.000% HA SER 48 - HN GLN 32 24.21 +/- 0.69 0.000% * 0.2324% (0.90 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 32 25.25 +/- 0.54 0.000% * 0.1261% (0.49 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 32 27.02 +/- 0.54 0.000% * 0.1162% (0.45 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1063 (4.01, 7.95, 120.58 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 5.78, residual support = 158.9: O HA LYS+ 33 - HN LYS+ 33 2.85 +/- 0.02 96.787% * 98.0613% (0.87 5.78 158.87) = 99.991% kept HA GLU- 29 - HN LYS+ 33 5.14 +/- 0.25 2.932% * 0.2842% (0.73 0.02 0.02) = 0.009% HB2 SER 37 - HN LYS+ 33 7.89 +/- 0.39 0.230% * 0.1905% (0.49 0.02 0.02) = 0.000% HA VAL 70 - HN LYS+ 33 10.76 +/- 0.37 0.034% * 0.3914% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 33 13.53 +/- 0.65 0.009% * 0.2688% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HN LYS+ 33 15.02 +/- 1.25 0.005% * 0.0775% (0.20 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 33 18.13 +/- 1.16 0.002% * 0.2374% (0.61 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 33 24.67 +/- 0.57 0.000% * 0.3914% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 33 24.98 +/- 0.70 0.000% * 0.0976% (0.25 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1064 (4.16, 8.29, 121.00 ppm): 9 chemical-shift based assignments, quality = 0.691, support = 2.15, residual support = 9.53: HA THR 26 - HN GLU- 29 3.12 +/- 0.15 61.802% * 39.2568% (0.95 0.97 2.03) = 66.430% kept O HA ASN 28 - HN GLU- 29 3.61 +/- 0.02 25.435% * 38.0074% (0.18 5.09 30.87) = 26.470% kept HA GLU- 25 - HN GLU- 29 4.13 +/- 0.25 12.709% * 20.4002% (0.22 2.15 0.17) = 7.099% kept HA ALA 34 - HN GLU- 29 11.33 +/- 0.15 0.027% * 0.2633% (0.31 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 29 13.69 +/- 2.19 0.013% * 0.4152% (0.49 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 29 12.80 +/- 0.42 0.013% * 0.3507% (0.41 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 29 23.30 +/- 0.69 0.000% * 0.5859% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HN GLU- 29 27.65 +/- 0.57 0.000% * 0.5518% (0.65 0.02 0.02) = 0.000% HA LEU 115 - HN GLU- 29 23.82 +/- 0.49 0.000% * 0.1688% (0.20 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1065 (2.93, 6.97, 111.81 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.77, residual support = 92.1: O HB2 ASN 28 - HD22 ASN 28 3.43 +/- 0.06 99.268% * 97.9127% (0.95 3.77 92.09) = 99.996% kept HB2 ASP- 86 - HD22 ASN 28 8.38 +/- 0.34 0.482% * 0.5197% (0.95 0.02 0.02) = 0.003% QE LYS+ 33 - HD22 ASN 28 11.18 +/- 1.60 0.125% * 0.4766% (0.87 0.02 0.02) = 0.001% HB2 ASN 35 - HD22 ASN 28 10.79 +/- 0.79 0.115% * 0.3554% (0.65 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 28 16.27 +/- 0.38 0.009% * 0.1874% (0.34 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 28 21.02 +/- 1.15 0.002% * 0.5482% (1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1066 (2.72, 7.18, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.49, residual support = 162.4: O HG2 GLN 30 - HE21 GLN 30 3.55 +/- 0.37 99.673% * 99.2631% (0.61 4.49 162.43) = 99.998% kept HB3 ASN 28 - HE21 GLN 30 9.59 +/- 1.54 0.318% * 0.6092% (0.84 0.02 8.30) = 0.002% QE LYS+ 121 - HE21 GLN 30 18.31 +/- 2.57 0.009% * 0.1277% (0.18 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1067 (2.72, 6.64, 111.61 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.18, residual support = 162.4: O HG2 GLN 30 - HE22 GLN 30 2.93 +/- 0.49 99.691% * 99.2098% (0.61 4.18 162.43) = 99.998% kept HB3 ASN 28 - HE22 GLN 30 8.53 +/- 0.87 0.305% * 0.6533% (0.84 0.02 8.30) = 0.002% QE LYS+ 121 - HE22 GLN 30 18.25 +/- 2.55 0.004% * 0.1370% (0.18 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1068 (2.73, 6.97, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 3.57, residual support = 92.1: O HB3 ASN 28 - HD22 ASN 28 3.06 +/- 0.09 98.784% * 98.7061% (0.90 3.57 92.09) = 99.992% kept HG2 GLN 30 - HD22 ASN 28 6.78 +/- 0.73 1.213% * 0.6150% (1.00 0.02 8.30) = 0.008% QE LYS+ 121 - HD22 ASN 28 19.81 +/- 2.59 0.002% * 0.4476% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD22 ASN 28 20.25 +/- 0.99 0.001% * 0.2313% (0.38 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1069 (1.07, 6.97, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 1.3, residual support = 12.5: QG2 VAL 24 - HD22 ASN 28 3.42 +/- 0.18 99.989% * 97.3805% (0.97 1.30 12.53) = 100.000% kept QG1 VAL 107 - HD22 ASN 28 16.82 +/- 0.32 0.007% * 0.5814% (0.38 0.02 0.02) = 0.000% HG LEU 63 - HD22 ASN 28 19.67 +/- 0.94 0.003% * 1.3437% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD22 ASN 28 26.56 +/- 0.86 0.000% * 0.6945% (0.45 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.01 A, kept. Peak 1070 (4.01, 8.29, 121.00 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 6.26, residual support = 93.2: O HA GLU- 29 - HN GLU- 29 2.72 +/- 0.02 99.652% * 97.9464% (0.84 6.26 93.25) = 100.000% kept HA LYS+ 33 - HN GLU- 29 9.32 +/- 0.24 0.062% * 0.3546% (0.95 0.02 0.02) = 0.000% HA GLN 32 - HN GLU- 29 7.35 +/- 0.21 0.261% * 0.0578% (0.15 0.02 0.43) = 0.000% HB2 SER 82 - HN GLU- 29 12.49 +/- 1.11 0.012% * 0.2722% (0.73 0.02 0.02) = 0.000% HA VAL 18 - HN GLU- 29 14.47 +/- 0.53 0.005% * 0.3001% (0.80 0.02 0.02) = 0.000% HA VAL 70 - HN GLU- 29 15.50 +/- 0.42 0.003% * 0.3674% (0.98 0.02 0.02) = 0.000% HB2 SER 37 - HN GLU- 29 14.57 +/- 0.44 0.004% * 0.1407% (0.38 0.02 0.02) = 0.000% HA SER 48 - HN GLU- 29 21.03 +/- 0.62 0.000% * 0.1278% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN GLU- 29 18.90 +/- 0.39 0.001% * 0.0656% (0.18 0.02 0.02) = 0.000% HA GLN 116 - HN GLU- 29 26.44 +/- 0.55 0.000% * 0.3674% (0.98 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1071 (2.93, 8.29, 121.00 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.8, residual support = 30.9: HB2 ASN 28 - HN GLU- 29 2.63 +/- 0.11 99.814% * 98.6603% (0.97 5.80 30.87) = 99.999% kept QE LYS+ 33 - HN GLU- 29 9.07 +/- 1.88 0.146% * 0.3160% (0.90 0.02 0.02) = 0.000% HB2 ASN 35 - HN GLU- 29 10.31 +/- 0.69 0.029% * 0.2137% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - HN GLU- 29 12.53 +/- 0.38 0.009% * 0.3253% (0.92 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 29 20.83 +/- 1.18 0.000% * 0.3524% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 29 17.97 +/- 0.43 0.001% * 0.1323% (0.38 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1072 (2.74, 8.29, 121.00 ppm): 4 chemical-shift based assignments, quality = 0.71, support = 5.4, residual support = 29.2: HB3 ASN 28 - HN GLU- 29 3.95 +/- 0.09 72.778% * 48.1901% (0.65 5.74 30.87) = 71.488% kept HG2 GLN 30 - HN GLU- 29 4.77 +/- 0.52 27.216% * 51.3962% (0.87 4.56 24.87) = 28.512% kept QE LYS+ 121 - HN GLU- 29 21.90 +/- 2.69 0.004% * 0.2457% (0.95 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLU- 29 21.77 +/- 1.02 0.003% * 0.1680% (0.65 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1073 (2.42, 8.29, 121.00 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 5.58, residual support = 93.2: HG2 GLU- 29 - HN GLU- 29 3.37 +/- 0.43 93.152% * 97.8277% (0.57 5.58 93.25) = 99.987% kept QG GLN 32 - HN GLU- 29 6.45 +/- 1.10 6.791% * 0.1722% (0.28 0.02 0.43) = 0.013% HB3 ASP- 86 - HN GLU- 29 12.54 +/- 0.53 0.045% * 0.2547% (0.41 0.02 0.02) = 0.000% HB3 PHE 45 - HN GLU- 29 15.96 +/- 0.32 0.010% * 0.6140% (0.99 0.02 0.02) = 0.000% HB VAL 107 - HN GLU- 29 21.21 +/- 0.38 0.002% * 0.5174% (0.84 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLU- 29 24.60 +/- 0.60 0.001% * 0.6140% (0.99 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.06 A, kept. Peak 1075 (4.15, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.632, support = 3.73, residual support = 7.17: HA ASN 28 - HN GLN 30 3.95 +/- 0.07 51.967% * 53.3507% (0.45 4.76 8.30) = 64.391% kept HA THR 26 - HN GLN 30 4.24 +/- 0.17 34.222% * 44.7863% (0.97 1.86 5.14) = 35.597% kept HA1 GLY 101 - HN LYS+ 99 5.15 +/- 0.61 12.929% * 0.0274% (0.05 0.02 1.43) = 0.008% HA ALA 34 - HN GLN 30 9.11 +/- 0.22 0.351% * 0.3234% (0.65 0.02 0.02) = 0.003% HA1 GLY 101 - HN GLN 30 12.75 +/- 2.26 0.073% * 0.4175% (0.84 0.02 0.02) = 0.001% HA ILE 19 - HN GLN 30 10.84 +/- 0.37 0.125% * 0.0771% (0.15 0.02 1.87) = 0.000% HA ALA 34 - HN LYS+ 99 9.66 +/- 0.33 0.246% * 0.0212% (0.04 0.02 0.02) = 0.000% HA ASN 28 - HN LYS+ 99 12.69 +/- 0.38 0.048% * 0.0147% (0.03 0.02 0.02) = 0.000% HA LEU 115 - HN GLN 30 21.99 +/- 0.56 0.002% * 0.2433% (0.49 0.02 0.02) = 0.000% HA GLU- 114 - HN GLN 30 25.94 +/- 0.65 0.001% * 0.4728% (0.95 0.02 0.02) = 0.000% HA CYS 53 - HN GLN 30 21.94 +/- 0.74 0.002% * 0.1705% (0.34 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 99 15.34 +/- 0.37 0.015% * 0.0160% (0.03 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 99 17.27 +/- 0.53 0.008% * 0.0311% (0.06 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 99 18.29 +/- 0.41 0.005% * 0.0317% (0.06 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 99 19.12 +/- 0.31 0.004% * 0.0051% (0.01 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 99 21.97 +/- 0.49 0.002% * 0.0112% (0.02 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1076 (4.00, 8.31, 118.54 ppm): 22 chemical-shift based assignments, quality = 0.998, support = 5.91, residual support = 24.9: O HA GLU- 29 - HN GLN 30 3.56 +/- 0.03 96.361% * 97.7621% (1.00 5.91 24.87) = 99.993% kept HA LYS+ 33 - HN GLN 30 7.70 +/- 0.20 0.953% * 0.3248% (0.98 0.02 0.02) = 0.003% HA GLN 32 - HN GLN 30 6.75 +/- 0.14 2.094% * 0.1244% (0.38 0.02 1.72) = 0.003% HA VAL 18 - HN GLN 30 12.08 +/- 0.53 0.066% * 0.3285% (0.99 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 30 12.86 +/- 0.45 0.045% * 0.2533% (0.76 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 30 14.02 +/- 1.14 0.029% * 0.3198% (0.97 0.02 0.02) = 0.000% HA VAL 70 - HN LYS+ 99 9.89 +/- 0.31 0.213% * 0.0166% (0.05 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 30 12.39 +/- 0.42 0.056% * 0.0511% (0.15 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 99 13.61 +/- 0.33 0.031% * 0.0213% (0.06 0.02 0.02) = 0.000% HA SER 48 - HN GLN 30 20.63 +/- 0.67 0.003% * 0.2144% (0.65 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 30 19.21 +/- 0.42 0.004% * 0.1362% (0.41 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 99 12.09 +/- 0.46 0.065% * 0.0082% (0.02 0.02 0.02) = 0.000% HA GLU- 29 - HN LYS+ 99 15.71 +/- 0.44 0.013% * 0.0217% (0.07 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 30 24.29 +/- 0.61 0.001% * 0.2533% (0.76 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 99 16.64 +/- 0.58 0.009% * 0.0216% (0.07 0.02 0.02) = 0.000% HB2 SER 37 - HN LYS+ 99 13.17 +/- 0.54 0.039% * 0.0034% (0.01 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 99 17.46 +/- 0.26 0.007% * 0.0166% (0.05 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 30 24.06 +/- 0.49 0.001% * 0.0738% (0.22 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 99 19.89 +/- 1.12 0.003% * 0.0210% (0.06 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 99 17.65 +/- 0.42 0.007% * 0.0090% (0.03 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 99 26.41 +/- 0.35 0.001% * 0.0141% (0.04 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 99 25.48 +/- 0.34 0.001% * 0.0048% (0.01 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 1077 (3.84, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.923, support = 6.46, residual support = 162.4: O HA GLN 30 - HN GLN 30 2.81 +/- 0.02 99.810% * 98.6250% (0.92 6.46 162.43) = 100.000% kept HB THR 39 - HN GLN 30 10.11 +/- 0.42 0.048% * 0.1483% (0.45 0.02 0.02) = 0.000% QB SER 13 - HN GLN 30 14.75 +/- 2.60 0.022% * 0.1610% (0.49 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 30 10.85 +/- 0.33 0.031% * 0.1021% (0.31 0.02 0.02) = 0.000% HB3 SER 82 - HN GLN 30 13.33 +/- 0.91 0.010% * 0.2648% (0.80 0.02 0.02) = 0.000% HB THR 39 - HN LYS+ 99 9.92 +/- 0.26 0.053% * 0.0097% (0.03 0.02 0.02) = 0.000% HA ILE 89 - HN GLN 30 18.27 +/- 0.33 0.001% * 0.1021% (0.31 0.02 0.02) = 0.000% HA GLN 30 - HN LYS+ 99 14.12 +/- 0.46 0.006% * 0.0201% (0.06 0.02 0.02) = 0.000% HB3 SER 37 - HN LYS+ 99 12.38 +/- 0.33 0.014% * 0.0067% (0.02 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLN 30 21.57 +/- 0.81 0.001% * 0.1740% (0.53 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLN 30 25.66 +/- 0.48 0.000% * 0.3192% (0.97 0.02 0.02) = 0.000% HB3 SER 82 - HN LYS+ 99 19.56 +/- 0.59 0.001% * 0.0174% (0.05 0.02 0.02) = 0.000% HA ILE 89 - HN LYS+ 99 16.86 +/- 0.36 0.002% * 0.0067% (0.02 0.02 0.02) = 0.000% QB SER 13 - HN LYS+ 99 22.24 +/- 2.26 0.001% * 0.0106% (0.03 0.02 0.02) = 0.000% HB2 CYS 53 - HN LYS+ 99 23.40 +/- 0.61 0.000% * 0.0114% (0.03 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 99 26.81 +/- 0.35 0.000% * 0.0210% (0.06 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1078 (2.73, 8.31, 118.54 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 7.43, residual support = 162.4: HG2 GLN 30 - HN GLN 30 2.62 +/- 0.45 97.950% * 99.4114% (1.00 7.43 162.43) = 99.996% kept HB3 ASN 28 - HN GLN 30 5.47 +/- 0.10 1.791% * 0.2405% (0.90 0.02 8.30) = 0.004% QE LYS+ 121 - HN LYS+ 99 9.91 +/- 2.67 0.212% * 0.0128% (0.05 0.02 0.02) = 0.000% HB3 HIS 122 - HN LYS+ 99 10.77 +/- 1.35 0.034% * 0.0066% (0.02 0.02 0.02) = 0.000% QE LYS+ 121 - HN GLN 30 20.13 +/- 2.71 0.001% * 0.1947% (0.73 0.02 0.02) = 0.000% HB3 ASN 28 - HN LYS+ 99 13.96 +/- 0.37 0.007% * 0.0158% (0.06 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLN 30 19.40 +/- 1.02 0.001% * 0.1006% (0.38 0.02 0.02) = 0.000% HG2 GLN 30 - HN LYS+ 99 15.21 +/- 0.59 0.004% * 0.0176% (0.07 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.03 A, kept. Peak 1079 (1.87, 8.31, 118.54 ppm): 26 chemical-shift based assignments, quality = 0.687, support = 6.98, residual support = 162.4: O HB3 GLN 30 - HN GLN 30 2.53 +/- 0.31 97.882% * 96.4767% (0.69 6.98 162.43) = 99.996% kept QB LYS+ 33 - HN GLN 30 5.55 +/- 0.46 1.207% * 0.2921% (0.73 0.02 0.02) = 0.004% HB ILE 103 - HN LYS+ 99 6.15 +/- 0.21 0.656% * 0.0139% (0.03 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 99 8.23 +/- 0.24 0.106% * 0.0160% (0.04 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 99 9.03 +/- 0.23 0.066% * 0.0237% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 99 9.34 +/- 0.36 0.052% * 0.0229% (0.06 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 30 15.48 +/- 0.46 0.003% * 0.3489% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 30 15.21 +/- 0.19 0.003% * 0.3489% (0.87 0.02 0.02) = 0.000% QB LYS+ 106 - HN GLN 30 15.73 +/- 0.32 0.002% * 0.3608% (0.90 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 30 16.90 +/- 0.43 0.001% * 0.2116% (0.53 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 99 12.23 +/- 0.41 0.009% * 0.0192% (0.05 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 30 20.53 +/- 1.74 0.000% * 0.3221% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 30 19.11 +/- 0.50 0.001% * 0.2440% (0.61 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 30 19.09 +/- 0.56 0.001% * 0.1958% (0.49 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 99 12.83 +/- 0.44 0.007% * 0.0182% (0.05 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 30 22.60 +/- 0.97 0.000% * 0.3882% (0.97 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 30 23.22 +/- 0.76 0.000% * 0.2116% (0.53 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 30 23.71 +/- 0.48 0.000% * 0.1372% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 30 26.35 +/- 1.33 0.000% * 0.2277% (0.57 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 99 16.77 +/- 1.82 0.002% * 0.0129% (0.03 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 99 20.57 +/- 0.54 0.000% * 0.0255% (0.06 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 99 20.34 +/- 0.27 0.000% * 0.0229% (0.06 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 99 20.93 +/- 0.51 0.000% * 0.0212% (0.05 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 99 22.43 +/- 0.57 0.000% * 0.0139% (0.03 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 99 22.29 +/- 0.46 0.000% * 0.0090% (0.02 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 99 27.31 +/- 0.79 0.000% * 0.0150% (0.04 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.02 A, kept. Peak 1080 (0.79, 8.31, 118.54 ppm): 10 chemical-shift based assignments, quality = 0.802, support = 5.85, residual support = 51.5: HG LEU 31 - HN GLN 30 4.41 +/- 0.52 26.792% * 90.6042% (0.80 5.92 52.14) = 98.707% kept QD2 LEU 73 - HN GLN 30 6.44 +/- 0.61 3.634% * 8.6133% (0.92 0.49 4.02) = 1.273% kept QG1 VAL 41 - HN LYS+ 99 3.70 +/- 0.27 68.505% * 0.0063% (0.02 0.02 0.02) = 0.017% QG1 VAL 41 - HN GLN 30 8.19 +/- 0.27 0.621% * 0.0954% (0.25 0.02 0.02) = 0.002% QD2 LEU 73 - HN LYS+ 99 10.50 +/- 0.96 0.146% * 0.0232% (0.06 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 99 10.49 +/- 0.72 0.157% * 0.0201% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LYS+ 99 10.83 +/- 0.68 0.129% * 0.0142% (0.04 0.02 0.02) = 0.000% QD1 ILE 56 - HN GLN 30 19.26 +/- 0.52 0.004% * 0.3817% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN GLN 30 22.73 +/- 1.04 0.001% * 0.2166% (0.57 0.02 0.02) = 0.000% QD1 ILE 56 - HN LYS+ 99 16.22 +/- 0.49 0.011% * 0.0251% (0.07 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 3 structures by 0.23 A, kept. Peak 1081 (1.49, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 5.14: QG2 THR 26 - HN GLN 30 4.17 +/- 0.11 94.262% * 94.2903% (0.73 2.00 5.14) = 99.993% kept HB3 LEU 40 - HN LYS+ 99 7.21 +/- 0.89 5.035% * 0.0619% (0.05 0.02 15.03) = 0.004% HB2 LYS+ 74 - HN GLN 30 12.64 +/- 0.45 0.124% * 1.2283% (0.95 0.02 0.02) = 0.002% HB3 LEU 40 - HN GLN 30 13.64 +/- 0.71 0.083% * 0.9429% (0.73 0.02 0.02) = 0.001% HD2 LYS+ 121 - HN LYS+ 99 11.54 +/- 1.66 0.309% * 0.0483% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLN 30 19.27 +/- 1.11 0.010% * 0.8400% (0.65 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN GLN 30 22.17 +/- 1.86 0.005% * 0.7352% (0.57 0.02 0.02) = 0.000% QB ALA 120 - HN GLN 30 21.73 +/- 0.61 0.005% * 0.6320% (0.49 0.02 0.02) = 0.000% QB ALA 120 - HN LYS+ 99 14.05 +/- 0.36 0.066% * 0.0415% (0.03 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 99 15.32 +/- 0.40 0.039% * 0.0619% (0.05 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLN 30 20.63 +/- 0.86 0.007% * 0.2891% (0.22 0.02 0.02) = 0.000% HG LEU 115 - HN GLN 30 23.64 +/- 1.40 0.003% * 0.6320% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 99 18.17 +/- 0.47 0.014% * 0.0807% (0.06 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 99 18.30 +/- 1.24 0.015% * 0.0415% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 99 20.39 +/- 0.93 0.007% * 0.0552% (0.04 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 99 17.87 +/- 0.60 0.016% * 0.0190% (0.01 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.16 A, kept. Peak 1082 (2.06, 8.31, 118.54 ppm): 22 chemical-shift based assignments, quality = 0.325, support = 6.49, residual support = 162.4: O HB2 GLN 30 - HN GLN 30 3.40 +/- 0.43 40.484% * 69.5393% (0.41 6.65 162.43) = 63.549% kept HG3 GLN 30 - HN GLN 30 3.21 +/- 0.52 58.320% * 27.6874% (0.18 6.22 162.43) = 36.450% kept HB3 GLU- 100 - HN LYS+ 99 6.29 +/- 0.48 1.137% * 0.0114% (0.02 0.02 39.29) = 0.000% HB2 GLU- 14 - HN GLN 30 13.59 +/- 1.42 0.012% * 0.2676% (0.53 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLN 30 14.04 +/- 1.21 0.010% * 0.1735% (0.34 0.02 0.02) = 0.000% HG2 MET 11 - HN GLN 30 19.40 +/- 4.41 0.003% * 0.2880% (0.57 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLN 30 20.11 +/- 0.96 0.001% * 0.4910% (0.97 0.02 0.02) = 0.000% HB VAL 108 - HN GLN 30 20.67 +/- 0.88 0.001% * 0.3291% (0.65 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 99 12.95 +/- 0.71 0.015% * 0.0137% (0.03 0.02 0.02) = 0.000% HB ILE 119 - HN GLN 30 22.25 +/- 0.73 0.001% * 0.2091% (0.41 0.02 0.02) = 0.000% HB VAL 108 - HN LYS+ 99 15.38 +/- 0.27 0.005% * 0.0216% (0.04 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLN 30 24.03 +/- 0.54 0.000% * 0.2281% (0.45 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLN 30 24.18 +/- 0.95 0.000% * 0.2281% (0.45 0.02 0.02) = 0.000% HB ILE 119 - HN LYS+ 99 15.35 +/- 0.40 0.005% * 0.0137% (0.03 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLN 30 26.80 +/- 1.19 0.000% * 0.3694% (0.73 0.02 0.02) = 0.000% HB2 PRO 93 - HN LYS+ 99 19.85 +/- 0.35 0.001% * 0.0323% (0.06 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 99 15.35 +/- 0.51 0.005% * 0.0059% (0.01 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 99 22.74 +/- 1.90 0.001% * 0.0176% (0.03 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 99 21.82 +/- 0.55 0.001% * 0.0150% (0.03 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 99 24.51 +/- 0.61 0.000% * 0.0150% (0.03 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LYS+ 99 27.39 +/- 0.70 0.000% * 0.0243% (0.05 0.02 0.02) = 0.000% HG2 MET 11 - HN LYS+ 99 28.22 +/- 3.92 0.000% * 0.0189% (0.04 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.01 A, kept. Peak 1083 (2.16, 8.31, 118.54 ppm): 12 chemical-shift based assignments, quality = 0.92, support = 5.06, residual support = 24.9: HB3 GLU- 29 - HN GLN 30 3.66 +/- 0.22 77.616% * 42.1947% (0.90 4.75 24.87) = 72.398% kept HG3 GLU- 29 - HN GLN 30 4.68 +/- 0.62 21.826% * 57.2040% (0.98 5.89 24.87) = 27.601% kept QB GLU- 36 - HN GLN 30 9.03 +/- 0.23 0.333% * 0.1202% (0.61 0.02 0.02) = 0.001% HB3 GLU- 79 - HN GLN 30 13.35 +/- 0.44 0.032% * 0.1043% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 30 15.16 +/- 0.19 0.015% * 0.1202% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LYS+ 99 10.75 +/- 0.35 0.121% * 0.0079% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLN 30 21.04 +/- 1.08 0.002% * 0.1965% (0.99 0.02 0.02) = 0.000% QB GLU- 36 - HN LYS+ 99 12.87 +/- 0.29 0.040% * 0.0079% (0.04 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 99 17.34 +/- 0.42 0.007% * 0.0117% (0.06 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LYS+ 99 18.21 +/- 0.54 0.005% * 0.0128% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 99 21.91 +/- 0.48 0.002% * 0.0129% (0.07 0.02 0.02) = 0.000% HB3 GLU- 79 - HN LYS+ 99 22.00 +/- 0.53 0.002% * 0.0069% (0.03 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.19 A, kept. Peak 1084 (2.24, 8.29, 121.00 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.78, residual support = 93.2: O HB2 GLU- 29 - HN GLU- 29 2.38 +/- 0.34 99.991% * 98.0557% (0.76 5.78 93.25) = 100.000% kept HB3 ASP- 76 - HN GLU- 29 15.93 +/- 0.51 0.002% * 0.3852% (0.87 0.02 0.02) = 0.000% HB2 MET 96 - HN GLU- 29 13.61 +/- 0.31 0.004% * 0.1515% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLU- 29 16.46 +/- 0.57 0.001% * 0.3556% (0.80 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 29 21.71 +/- 0.41 0.000% * 0.4401% (0.99 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 29 17.01 +/- 1.75 0.001% * 0.0601% (0.14 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 29 24.58 +/- 1.30 0.000% * 0.3852% (0.87 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 29 22.08 +/- 0.72 0.000% * 0.1667% (0.38 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.03 A, kept. Peak 1085 (2.17, 8.29, 121.00 ppm): 7 chemical-shift based assignments, quality = 0.905, support = 6.32, residual support = 93.2: HG3 GLU- 29 - HN GLU- 29 2.84 +/- 0.25 71.132% * 62.0970% (0.97 6.44 93.25) = 80.987% kept O HB3 GLU- 29 - HN GLU- 29 3.36 +/- 0.42 27.718% * 37.4119% (0.65 5.79 93.25) = 19.013% kept HB2 GLU- 25 - HN GLU- 29 5.66 +/- 0.43 1.109% * 0.0270% (0.14 0.02 0.17) = 0.001% QB GLU- 36 - HN GLU- 29 10.12 +/- 0.30 0.031% * 0.0682% (0.34 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 29 12.86 +/- 0.50 0.008% * 0.0556% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 29 17.08 +/- 0.09 0.001% * 0.1734% (0.87 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 29 20.80 +/- 1.14 0.000% * 0.1669% (0.84 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1086 (2.03, 7.18, 111.61 ppm): 12 chemical-shift based assignments, quality = 0.876, support = 3.8, residual support = 162.4: HB2 GLN 30 - HE21 GLN 30 3.63 +/- 0.62 62.820% * 45.9403% (0.80 3.92 162.43) = 60.279% kept O HG3 GLN 30 - HE21 GLN 30 3.99 +/- 0.32 36.287% * 52.4051% (0.99 3.62 162.43) = 39.719% kept QB GLU- 15 - HE21 GLN 30 9.62 +/- 2.31 0.561% * 0.1423% (0.49 0.02 0.02) = 0.002% HB3 GLU- 25 - HE21 GLN 30 11.08 +/- 1.85 0.169% * 0.0902% (0.31 0.02 0.02) = 0.000% HB2 GLN 17 - HE21 GLN 30 11.10 +/- 1.51 0.102% * 0.1423% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HE21 GLN 30 15.28 +/- 2.96 0.026% * 0.2536% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HE21 GLN 30 15.23 +/- 1.83 0.017% * 0.2536% (0.87 0.02 0.02) = 0.000% HB ILE 119 - HE21 GLN 30 18.97 +/- 1.25 0.004% * 0.2341% (0.80 0.02 0.02) = 0.000% HB VAL 108 - HE21 GLN 30 18.94 +/- 1.28 0.004% * 0.1655% (0.57 0.02 0.02) = 0.000% HB2 PRO 93 - HE21 GLN 30 17.06 +/- 1.57 0.009% * 0.0651% (0.22 0.02 0.02) = 0.000% HB2 ARG+ 54 - HE21 GLN 30 23.04 +/- 1.63 0.001% * 0.1423% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 111 - HE21 GLN 30 24.30 +/- 0.85 0.001% * 0.1655% (0.57 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1087 (0.72, 7.18, 111.61 ppm): 5 chemical-shift based assignments, quality = 0.255, support = 1.02, residual support = 1.87: QG2 ILE 19 - HE21 GLN 30 3.92 +/- 0.84 73.963% * 37.6946% (0.18 1.16 1.87) = 66.013% kept QD1 ILE 19 - HE21 GLN 30 4.99 +/- 1.15 25.463% * 56.3165% (0.41 0.74 1.87) = 33.953% kept QD1 LEU 98 - HE21 GLN 30 10.46 +/- 0.87 0.373% * 3.3210% (0.90 0.02 0.02) = 0.029% QG2 THR 46 - HE21 GLN 30 11.41 +/- 1.44 0.163% * 0.5714% (0.15 0.02 0.02) = 0.002% QD2 LEU 104 - HE21 GLN 30 14.72 +/- 0.80 0.039% * 2.0965% (0.57 0.02 0.02) = 0.002% Distance limit 4.45 A violated in 0 structures by 0.02 A, kept. Peak 1088 (0.72, 6.64, 111.61 ppm): 5 chemical-shift based assignments, quality = 0.293, support = 0.942, residual support = 1.87: QD1 ILE 19 - HE22 GLN 30 5.77 +/- 0.78 20.975% * 74.8772% (0.41 1.16 1.87) = 50.183% kept QG2 ILE 19 - HE22 GLN 30 4.46 +/- 0.69 77.672% * 20.0340% (0.18 0.73 1.87) = 49.720% kept QD1 LEU 98 - HE22 GLN 30 9.84 +/- 0.75 0.961% * 2.8219% (0.90 0.02 0.02) = 0.087% QD2 LEU 104 - HE22 GLN 30 14.33 +/- 0.93 0.098% * 1.7814% (0.57 0.02 0.02) = 0.006% QG2 THR 46 - HE22 GLN 30 11.57 +/- 1.17 0.294% * 0.4855% (0.15 0.02 0.02) = 0.005% Distance limit 4.60 A violated in 0 structures by 0.06 A, kept. Peak 1089 (3.61, 8.06, 119.69 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 5.91, residual support = 43.6: O HA LEU 31 - HN GLN 32 3.59 +/- 0.03 99.996% * 99.9386% (0.97 5.91 43.61) = 100.000% kept HA THR 77 - HN GLN 32 19.12 +/- 0.44 0.004% * 0.0614% (0.18 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1090 (2.40, 8.06, 119.69 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 4.33, residual support = 42.3: QG GLN 32 - HN GLN 32 3.49 +/- 0.66 99.833% * 98.8857% (0.99 4.33 42.26) = 100.000% kept HB2 GLU- 100 - HN GLN 32 11.62 +/- 1.13 0.136% * 0.1025% (0.22 0.02 0.02) = 0.000% QG GLU- 79 - HN GLN 32 15.65 +/- 0.77 0.018% * 0.3686% (0.80 0.02 0.02) = 0.000% HB VAL 107 - HN GLN 32 20.58 +/- 0.41 0.003% * 0.3162% (0.69 0.02 0.02) = 0.000% HB3 PHE 45 - HN GLN 32 17.91 +/- 0.41 0.008% * 0.1280% (0.28 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLN 32 24.42 +/- 0.76 0.001% * 0.1280% (0.28 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLN 32 27.71 +/- 0.51 0.001% * 0.0710% (0.15 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.15 A, kept. Peak 1091 (2.12, 8.06, 119.69 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 4.16, residual support = 42.3: O QB GLN 32 - HN GLN 32 2.18 +/- 0.13 99.990% * 98.5378% (0.90 4.16 42.26) = 100.000% kept HG3 GLU- 100 - HN GLN 32 11.65 +/- 0.90 0.005% * 0.5179% (0.98 0.02 0.02) = 0.000% HB VAL 24 - HN GLN 32 11.87 +/- 0.29 0.004% * 0.4998% (0.95 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLN 32 18.56 +/- 0.71 0.000% * 0.3630% (0.69 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLN 32 16.85 +/- 0.52 0.001% * 0.0815% (0.15 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1092 (1.89, 8.06, 119.69 ppm): 10 chemical-shift based assignments, quality = 0.72, support = 3.08, residual support = 5.46: HB3 GLN 30 - HN GLN 32 5.12 +/- 0.18 36.635% * 74.8016% (0.99 2.63 1.72) = 65.861% kept QB LYS+ 33 - HN GLN 32 4.66 +/- 0.31 63.081% * 22.5158% (0.20 3.96 12.68) = 34.136% kept HB3 LYS+ 38 - HN GLN 32 12.30 +/- 0.12 0.184% * 0.5151% (0.90 0.02 0.02) = 0.002% QB LYS+ 106 - HN GLN 32 16.03 +/- 0.36 0.038% * 0.1959% (0.34 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 32 17.66 +/- 0.41 0.021% * 0.1773% (0.31 0.02 0.02) = 0.000% HG3 MET 11 - HN GLN 32 20.21 +/- 4.20 0.027% * 0.1279% (0.22 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 32 25.56 +/- 0.67 0.002% * 0.5693% (0.99 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 32 24.82 +/- 0.95 0.003% * 0.4389% (0.76 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 32 25.87 +/- 0.54 0.002% * 0.5151% (0.90 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 32 22.46 +/- 1.56 0.005% * 0.1432% (0.25 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.07 A, kept. Peak 1093 (1.34, 8.06, 119.69 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.91, residual support = 43.6: HB2 LEU 31 - HN GLN 32 2.78 +/- 0.16 99.920% * 97.3642% (0.98 5.91 43.61) = 100.000% kept HG2 LYS+ 38 - HN GLN 32 10.99 +/- 0.31 0.028% * 0.2039% (0.61 0.02 0.02) = 0.000% HG LEU 98 - HN GLN 32 11.28 +/- 0.86 0.026% * 0.2175% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN GLN 32 13.07 +/- 0.52 0.010% * 0.2441% (0.73 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLN 32 14.20 +/- 0.42 0.006% * 0.3354% (1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLN 32 16.23 +/- 0.96 0.003% * 0.3015% (0.90 0.02 0.02) = 0.000% QB ALA 84 - HN GLN 32 15.06 +/- 0.32 0.004% * 0.1769% (0.53 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLN 32 18.34 +/- 0.61 0.001% * 0.3244% (0.97 0.02 0.02) = 0.000% QB ALA 88 - HN GLN 32 17.44 +/- 0.36 0.002% * 0.0935% (0.28 0.02 0.02) = 0.000% QB ALA 124 - HN GLN 32 21.17 +/- 1.38 0.001% * 0.2569% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HN GLN 32 22.55 +/- 0.87 0.000% * 0.1636% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLN 32 28.48 +/- 0.42 0.000% * 0.3180% (0.95 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1094 (1.12, 8.06, 119.69 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 5.91, residual support = 43.6: HB3 LEU 31 - HN GLN 32 3.83 +/- 0.13 99.659% * 98.9101% (0.98 5.91 43.61) = 99.999% kept QG1 VAL 24 - HN GLN 32 10.34 +/- 0.43 0.273% * 0.1934% (0.57 0.02 0.02) = 0.001% QB ALA 20 - HN GLN 32 13.60 +/- 0.26 0.052% * 0.1797% (0.53 0.02 0.02) = 0.000% HG13 ILE 119 - HN GLN 32 20.72 +/- 0.76 0.004% * 0.3296% (0.97 0.02 0.02) = 0.000% QG1 VAL 107 - HN GLN 32 18.32 +/- 0.34 0.009% * 0.0852% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN GLN 32 22.62 +/- 1.37 0.003% * 0.0676% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN GLN 32 29.21 +/- 0.93 0.001% * 0.2346% (0.69 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.05 A, kept. Peak 1096 (2.40, 7.95, 120.58 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 4.57, residual support = 12.7: QG GLN 32 - HN LYS+ 33 3.95 +/- 0.42 99.963% * 98.7068% (0.84 4.57 12.68) = 100.000% kept QG GLU- 79 - HN LYS+ 33 16.92 +/- 0.79 0.019% * 0.2720% (0.53 0.02 0.02) = 0.000% HB VAL 107 - HN LYS+ 33 20.75 +/- 0.37 0.006% * 0.4772% (0.92 0.02 0.02) = 0.000% HB3 PHE 45 - HN LYS+ 33 18.97 +/- 0.41 0.010% * 0.2720% (0.53 0.02 0.02) = 0.000% QE LYS+ 112 - HN LYS+ 33 24.04 +/- 0.77 0.002% * 0.2720% (0.53 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.06 A, kept. Peak 1097 (2.11, 7.95, 120.58 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.32, residual support = 12.7: QB GLN 32 - HN LYS+ 33 2.95 +/- 0.08 99.928% * 98.5111% (1.00 4.32 12.68) = 100.000% kept HG3 GLU- 100 - HN LYS+ 33 10.89 +/- 0.97 0.047% * 0.3652% (0.80 0.02 0.02) = 0.000% HB VAL 24 - HN LYS+ 33 14.08 +/- 0.27 0.009% * 0.4520% (0.99 0.02 0.02) = 0.000% HB2 PRO 68 - HN LYS+ 33 16.35 +/- 0.78 0.004% * 0.4210% (0.92 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 33 13.89 +/- 1.84 0.013% * 0.0704% (0.15 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 33 25.59 +/- 0.58 0.000% * 0.0902% (0.20 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 33 27.58 +/- 0.94 0.000% * 0.0902% (0.20 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1098 (1.87, 7.95, 120.58 ppm): 15 chemical-shift based assignments, quality = 0.965, support = 5.75, residual support = 158.9: O QB LYS+ 33 - HN LYS+ 33 2.25 +/- 0.30 99.278% * 96.9403% (0.97 5.75 158.87) = 99.999% kept HB3 GLN 30 - HN LYS+ 33 5.37 +/- 0.13 0.708% * 0.1312% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN LYS+ 33 10.83 +/- 0.10 0.010% * 0.1980% (0.57 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 33 16.74 +/- 0.34 0.001% * 0.3489% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 33 16.66 +/- 0.36 0.001% * 0.2921% (0.84 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 33 17.06 +/- 0.44 0.001% * 0.2800% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 33 18.73 +/- 0.45 0.000% * 0.3136% (0.90 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 33 19.50 +/- 0.44 0.000% * 0.3497% (1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 33 24.18 +/- 1.48 0.000% * 0.3466% (0.99 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 33 24.95 +/- 0.84 0.000% * 0.2539% (0.73 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 33 29.32 +/- 1.22 0.000% * 0.3033% (0.87 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 33 22.61 +/- 1.29 0.000% * 0.0540% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 33 26.49 +/- 0.68 0.000% * 0.0872% (0.25 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 33 25.10 +/- 0.58 0.000% * 0.0473% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 33 29.26 +/- 0.53 0.000% * 0.0540% (0.15 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1099 (1.56, 7.95, 120.58 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.32, residual support = 158.9: HG2 LYS+ 33 - HN LYS+ 33 3.50 +/- 0.43 99.992% * 98.5791% (0.61 4.32 158.87) = 100.000% kept QG LYS+ 81 - HN LYS+ 33 19.41 +/- 0.49 0.004% * 0.6947% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 106 - HN LYS+ 33 19.70 +/- 0.75 0.004% * 0.7262% (0.97 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.14 A, kept. Peak 1100 (1.36, 7.95, 120.58 ppm): 16 chemical-shift based assignments, quality = 0.369, support = 5.41, residual support = 151.6: HG3 LYS+ 33 - HN LYS+ 33 3.32 +/- 1.13 82.371% * 76.0576% (0.38 5.58 158.87) = 95.382% kept HB2 LEU 31 - HN LYS+ 33 4.95 +/- 0.11 17.133% * 17.6914% (0.25 1.95 0.56) = 4.615% kept HB3 LEU 73 - HN LYS+ 33 10.30 +/- 0.50 0.213% * 0.3820% (0.53 0.02 0.02) = 0.001% HG LEU 98 - HN LYS+ 33 11.96 +/- 0.84 0.097% * 0.6298% (0.87 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 33 11.61 +/- 0.36 0.101% * 0.3255% (0.45 0.02 0.02) = 0.001% QB ALA 84 - HN LYS+ 33 16.55 +/- 0.31 0.012% * 0.6868% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 33 15.79 +/- 1.64 0.019% * 0.4111% (0.57 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LYS+ 33 16.33 +/- 0.97 0.013% * 0.4404% (0.61 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 33 15.86 +/- 0.41 0.015% * 0.2725% (0.38 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 33 17.40 +/- 0.69 0.009% * 0.3534% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 33 18.96 +/- 0.40 0.005% * 0.5549% (0.76 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 33 19.83 +/- 1.41 0.005% * 0.5549% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 33 22.99 +/- 0.84 0.002% * 0.7007% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 33 20.02 +/- 1.15 0.004% * 0.3255% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 33 29.89 +/- 0.59 0.000% * 0.4697% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 33 28.97 +/- 0.40 0.000% * 0.1437% (0.20 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 1101 (0.08, 7.95, 120.58 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 0.56, residual support = 0.56: QD2 LEU 31 - HN LYS+ 33 4.99 +/- 0.23 99.149% * 90.3411% (0.65 0.56 0.56) = 99.953% kept QG2 VAL 83 - HN LYS+ 33 11.54 +/- 0.56 0.684% * 4.9421% (0.99 0.02 0.02) = 0.038% QD1 ILE 89 - HN LYS+ 33 14.56 +/- 0.33 0.167% * 4.7168% (0.95 0.02 0.02) = 0.009% Distance limit 4.45 A violated in 7 structures by 0.54 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 1114 (4.00, 8.36, 120.50 ppm): 11 chemical-shift based assignments, quality = 0.72, support = 1.68, residual support = 3.31: HA LYS+ 33 - HN ASN 35 3.88 +/- 0.06 33.750% * 68.0513% (0.98 1.65 0.69) = 56.917% kept HA GLN 32 - HN ASN 35 3.48 +/- 0.09 64.425% * 26.9749% (0.38 1.71 6.78) = 43.067% kept HA GLU- 29 - HN ASN 35 8.05 +/- 0.19 0.428% * 0.8387% (1.00 0.02 0.02) = 0.009% HB2 SER 37 - HN ASN 35 6.75 +/- 0.27 1.262% * 0.1297% (0.15 0.02 0.02) = 0.004% HA VAL 70 - HN ASN 35 9.95 +/- 0.33 0.121% * 0.6424% (0.76 0.02 0.02) = 0.002% HA VAL 18 - HN ASN 35 15.26 +/- 0.67 0.009% * 0.8331% (0.99 0.02 0.02) = 0.000% HB2 SER 82 - HN ASN 35 19.55 +/- 1.21 0.002% * 0.8112% (0.97 0.02 0.02) = 0.000% HA GLN 116 - HN ASN 35 24.05 +/- 0.57 0.001% * 0.6424% (0.76 0.02 0.02) = 0.000% HA ALA 88 - HN ASN 35 22.29 +/- 0.47 0.001% * 0.3456% (0.41 0.02 0.02) = 0.000% HA SER 48 - HN ASN 35 27.15 +/- 0.62 0.000% * 0.5438% (0.65 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASN 35 28.92 +/- 0.42 0.000% * 0.1871% (0.22 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 1115 (4.10, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.957, support = 0.0198, residual support = 45.4: HA GLU- 36 - HN ASN 35 4.92 +/- 0.04 96.172% * 25.2403% (0.97 0.02 45.80) = 99.170% kept HA ASN 28 - HN ASN 35 8.46 +/- 0.26 3.788% * 5.1758% (0.20 0.02 0.02) = 0.801% HA LYS+ 81 - HN ASN 35 21.82 +/- 0.39 0.013% * 26.0958% (1.00 0.02 0.02) = 0.014% HA ALA 124 - HN ASN 35 21.87 +/- 1.40 0.014% * 20.9424% (0.80 0.02 0.02) = 0.012% HA LEU 115 - HN ASN 35 22.38 +/- 0.49 0.011% * 4.5804% (0.18 0.02 0.02) = 0.002% HA ARG+ 54 - HN ASN 35 28.72 +/- 1.09 0.003% * 17.9653% (0.69 0.02 0.02) = 0.002% Distance limit 3.94 A violated in 20 structures by 0.98 A, eliminated. Peak unassigned. Peak 1116 (2.92, 8.36, 120.50 ppm): 8 chemical-shift based assignments, quality = 0.329, support = 5.47, residual support = 52.5: O HB2 ASN 35 - HN ASN 35 2.63 +/- 0.59 97.768% * 40.9518% (0.31 5.57 54.07) = 97.032% kept QE LYS+ 33 - HN ASN 35 5.89 +/- 0.66 2.135% * 57.3365% (1.00 2.41 0.69) = 2.967% kept HB2 ASN 28 - HN ASN 35 9.91 +/- 0.22 0.069% * 0.4600% (0.97 0.02 0.02) = 0.001% HB2 ASN 69 - HN ASN 35 12.08 +/- 0.79 0.023% * 0.0835% (0.18 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 35 16.35 +/- 0.52 0.003% * 0.3084% (0.65 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 35 20.34 +/- 1.11 0.001% * 0.4135% (0.87 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 35 25.35 +/- 0.32 0.000% * 0.3274% (0.69 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ASN 35 21.58 +/- 0.47 0.001% * 0.1189% (0.25 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.12 A, kept. Peak 1117 (1.28, 8.36, 120.50 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 3.28, residual support = 18.4: QB ALA 34 - HN ASN 35 2.95 +/- 0.05 98.715% * 97.9749% (0.92 3.28 18.35) = 99.996% kept HG3 LYS+ 38 - HN ASN 35 7.14 +/- 0.37 0.516% * 0.3668% (0.57 0.02 0.02) = 0.002% QG2 THR 39 - HN ASN 35 6.65 +/- 0.16 0.761% * 0.2000% (0.31 0.02 0.02) = 0.002% QG2 THR 23 - HN ASN 35 15.39 +/- 0.78 0.005% * 0.6350% (0.98 0.02 0.02) = 0.000% QG2 ILE 56 - HN ASN 35 19.53 +/- 0.81 0.001% * 0.4951% (0.76 0.02 0.02) = 0.000% QG2 THR 77 - HN ASN 35 19.11 +/- 0.43 0.001% * 0.1282% (0.20 0.02 0.02) = 0.000% QB ALA 91 - HN ASN 35 22.33 +/- 0.64 0.001% * 0.2000% (0.31 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1118 (2.93, 7.61, 111.81 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.41, residual support = 92.1: O HB2 ASN 28 - HD21 ASN 28 4.08 +/- 0.03 97.264% * 97.7446% (0.97 3.41 92.09) = 99.985% kept HB2 ASP- 86 - HD21 ASN 28 7.61 +/- 0.35 2.397% * 0.5476% (0.92 0.02 0.02) = 0.014% QE LYS+ 33 - HD21 ASN 28 12.63 +/- 1.66 0.158% * 0.5321% (0.90 0.02 0.02) = 0.001% HB2 ASN 35 - HD21 ASN 28 12.28 +/- 0.76 0.141% * 0.3598% (0.61 0.02 0.02) = 0.001% HB2 ASP- 78 - HD21 ASN 28 15.37 +/- 0.46 0.035% * 0.2227% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 28 21.94 +/- 1.17 0.004% * 0.5933% (1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 4 structures by 0.58 A, kept. Peak 1119 (2.73, 7.61, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 3.22, residual support = 92.1: O HB3 ASN 28 - HD21 ASN 28 3.89 +/- 0.05 98.495% * 98.5682% (0.90 3.22 92.09) = 99.989% kept HG2 GLN 30 - HD21 ASN 28 8.05 +/- 0.70 1.495% * 0.6805% (1.00 0.02 8.30) = 0.010% QE LYS+ 121 - HD21 ASN 28 20.67 +/- 2.50 0.006% * 0.4953% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD21 ASN 28 21.46 +/- 0.97 0.004% * 0.2560% (0.38 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.20 A, kept. Peak 1120 (1.06, 7.61, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 1.99, residual support = 12.5: QG2 VAL 24 - HD21 ASN 28 1.95 +/- 0.18 99.999% * 97.1004% (0.76 1.99 12.53) = 100.000% kept QG2 VAL 108 - HD21 ASN 28 14.78 +/- 0.96 0.001% * 0.3191% (0.25 0.02 0.02) = 0.000% HG LEU 63 - HD21 ASN 28 20.72 +/- 0.90 0.000% * 1.1478% (0.90 0.02 0.02) = 0.000% HB2 LEU 104 - HD21 ASN 28 17.47 +/- 0.41 0.000% * 0.1975% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD21 ASN 28 26.97 +/- 0.82 0.000% * 1.2352% (0.97 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1121 (4.49, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.03, residual support = 46.5: O HA TRP 27 - HN ASN 28 3.63 +/- 0.01 99.993% * 99.1138% (1.00 5.03 46.48) = 100.000% kept HA ALA 91 - HN ASN 28 20.22 +/- 0.65 0.003% * 0.3636% (0.92 0.02 0.02) = 0.000% HA VAL 107 - HN ASN 28 20.96 +/- 0.37 0.003% * 0.3154% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN ASN 28 25.58 +/- 0.53 0.001% * 0.2072% (0.53 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1122 (3.76, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.1, residual support = 12.5: HA VAL 24 - HN ASN 28 3.95 +/- 0.12 99.959% * 99.3962% (0.92 5.10 12.53) = 100.000% kept HA LYS+ 38 - HN ASN 28 15.45 +/- 0.23 0.028% * 0.1737% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN ASN 28 19.05 +/- 0.48 0.008% * 0.1737% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASN 28 21.44 +/- 1.07 0.004% * 0.2563% (0.61 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.01 A, kept. Peak 1124 (3.57, 8.80, 115.33 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.29, residual support = 46.5: HB2 TRP 27 - HN ASN 28 2.84 +/- 0.18 99.991% * 99.2340% (0.80 5.29 46.48) = 100.000% kept HA THR 77 - HN ASN 28 13.91 +/- 0.33 0.008% * 0.3911% (0.84 0.02 0.02) = 0.000% HD2 PRO 93 - HN ASN 28 21.47 +/- 0.51 0.001% * 0.3749% (0.80 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1125 (2.93, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.2, residual support = 92.1: O HB2 ASN 28 - HN ASN 28 2.81 +/- 0.07 99.865% * 98.7451% (0.97 6.20 92.09) = 100.000% kept QE LYS+ 33 - HN ASN 28 10.66 +/- 1.73 0.057% * 0.2960% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 28 10.07 +/- 0.41 0.049% * 0.3047% (0.92 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASN 28 11.30 +/- 0.74 0.026% * 0.2002% (0.61 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 28 16.07 +/- 0.43 0.003% * 0.1239% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 28 20.78 +/- 1.18 0.001% * 0.3301% (1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1126 (2.73, 8.80, 115.33 ppm): 4 chemical-shift based assignments, quality = 0.898, support = 6.0, residual support = 91.0: O HB3 ASN 28 - HN ASN 28 3.51 +/- 0.02 93.102% * 84.3914% (0.90 6.07 92.09) = 98.678% kept HG2 GLN 30 - HN ASN 28 5.65 +/- 0.62 6.893% * 15.2669% (1.00 0.99 8.30) = 1.322% kept QE LYS+ 121 - HN ASN 28 21.02 +/- 2.60 0.003% * 0.2253% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HN ASN 28 21.21 +/- 0.95 0.002% * 0.1165% (0.38 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1127 (2.19, 8.80, 115.33 ppm): 6 chemical-shift based assignments, quality = 0.437, support = 2.79, residual support = 21.7: HG3 GLU- 29 - HN ASN 28 4.95 +/- 0.26 68.616% * 45.0871% (0.20 3.74 30.87) = 65.841% kept HB2 GLU- 25 - HN ASN 28 5.67 +/- 0.13 30.897% * 51.9405% (0.90 0.95 4.05) = 34.154% kept HB2 MET 96 - HN ASN 28 11.89 +/- 0.33 0.356% * 0.3757% (0.31 0.02 0.02) = 0.003% QG GLN 17 - HN ASN 28 16.22 +/- 1.35 0.063% * 0.9746% (0.80 0.02 0.02) = 0.001% HB VAL 70 - HN ASN 28 17.10 +/- 0.40 0.040% * 0.8839% (0.73 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN ASN 28 18.11 +/- 0.19 0.028% * 0.7383% (0.61 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.18 A, kept. Peak 1128 (1.09, 8.80, 115.33 ppm): 5 chemical-shift based assignments, quality = 0.464, support = 2.84, residual support = 12.5: QG2 VAL 24 - HN ASN 28 3.70 +/- 0.18 87.899% * 55.3045% (0.45 2.96 12.53) = 90.285% kept QG1 VAL 24 - HN ASN 28 5.23 +/- 0.31 12.090% * 43.2640% (0.61 1.71 12.53) = 9.714% kept QG1 VAL 107 - HN ASN 28 17.90 +/- 0.31 0.007% * 0.7689% (0.92 0.02 0.02) = 0.000% HG LEU 63 - HN ASN 28 20.29 +/- 1.01 0.003% * 0.2571% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ASN 28 28.28 +/- 0.76 0.000% * 0.4054% (0.49 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1129 (0.61, 8.80, 115.33 ppm): 7 chemical-shift based assignments, quality = 0.792, support = 1.59, residual support = 0.768: QG1 VAL 83 - HN ASN 28 5.08 +/- 0.37 46.533% * 52.9881% (1.00 1.39 0.93) = 66.404% kept QD2 LEU 80 - HN ASN 28 5.57 +/- 0.45 28.028% * 35.0032% (0.45 2.04 0.53) = 26.421% kept QD1 LEU 73 - HN ASN 28 5.68 +/- 0.30 25.072% * 10.6201% (0.15 1.80 0.13) = 7.171% kept QG2 ILE 89 - HN ASN 28 12.10 +/- 0.38 0.247% * 0.4323% (0.57 0.02 0.02) = 0.003% QD1 LEU 104 - HN ASN 28 15.85 +/- 0.69 0.052% * 0.5245% (0.69 0.02 0.02) = 0.001% QD1 LEU 63 - HN ASN 28 15.66 +/- 0.94 0.055% * 0.1178% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN ASN 28 19.64 +/- 0.67 0.014% * 0.3139% (0.41 0.02 0.02) = 0.000% Distance limit 4.69 A violated in 0 structures by 0.00 A, kept. Peak 1130 (3.77, 7.73, 123.24 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.11, residual support = 25.6: HA VAL 24 - HN TRP 27 3.20 +/- 0.08 99.980% * 99.0485% (0.99 3.11 25.61) = 100.000% kept HA LYS+ 38 - HN TRP 27 17.19 +/- 0.22 0.004% * 0.4663% (0.73 0.02 0.02) = 0.000% HA VAL 24 - HN ALA 91 15.61 +/- 0.97 0.008% * 0.0786% (0.12 0.02 0.02) = 0.000% HA ALA 61 - HN TRP 27 17.90 +/- 0.48 0.003% * 0.1125% (0.18 0.02 0.02) = 0.000% HD2 PRO 68 - HN TRP 27 21.43 +/- 1.09 0.001% * 0.1982% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HN ALA 91 19.20 +/- 0.74 0.002% * 0.0139% (0.02 0.02 0.02) = 0.000% HA LYS+ 38 - HN ALA 91 26.63 +/- 0.52 0.000% * 0.0576% (0.09 0.02 0.02) = 0.000% HD2 PRO 68 - HN ALA 91 26.46 +/- 1.41 0.000% * 0.0245% (0.04 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1131 (3.56, 7.73, 123.24 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 5.26, residual support = 98.6: O HB2 TRP 27 - HN TRP 27 2.09 +/- 0.04 99.740% * 99.3042% (0.99 5.26 98.60) = 100.000% kept HD2 PRO 93 - HN ALA 91 6.87 +/- 1.02 0.146% * 0.0466% (0.12 0.02 0.02) = 0.000% HA THR 77 - HN ALA 91 6.98 +/- 1.15 0.112% * 0.0248% (0.07 0.02 0.02) = 0.000% HA THR 77 - HN TRP 27 12.73 +/- 0.27 0.002% * 0.2004% (0.53 0.02 0.02) = 0.000% HD2 PRO 93 - HN TRP 27 20.64 +/- 0.51 0.000% * 0.3774% (0.99 0.02 0.02) = 0.000% HB2 TRP 27 - HN ALA 91 16.09 +/- 0.91 0.001% * 0.0466% (0.12 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1132 (2.99, 7.73, 123.24 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 5.55, residual support = 98.6: O HB3 TRP 27 - HN TRP 27 2.95 +/- 0.11 99.890% * 98.7715% (0.99 5.55 98.60) = 100.000% kept QE LYS+ 106 - HN ALA 91 10.60 +/- 1.67 0.077% * 0.0269% (0.07 0.02 0.02) = 0.000% HB2 PHE 97 - HN TRP 27 17.88 +/- 0.33 0.002% * 0.3518% (0.98 0.02 0.02) = 0.000% HB3 PHE 60 - HN TRP 27 16.20 +/- 0.55 0.004% * 0.1476% (0.41 0.02 0.02) = 0.000% QE LYS+ 106 - HN TRP 27 18.10 +/- 1.00 0.002% * 0.2177% (0.61 0.02 0.02) = 0.000% QE LYS+ 99 - HN TRP 27 17.82 +/- 0.40 0.002% * 0.1888% (0.53 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 91 15.47 +/- 0.91 0.005% * 0.0440% (0.12 0.02 0.02) = 0.000% HB2 PHE 97 - HN ALA 91 15.54 +/- 0.72 0.005% * 0.0435% (0.12 0.02 0.02) = 0.000% QE LYS+ 38 - HN TRP 27 19.14 +/- 0.45 0.001% * 0.0998% (0.28 0.02 0.02) = 0.000% HB3 PHE 60 - HN ALA 91 14.96 +/- 1.01 0.006% * 0.0182% (0.05 0.02 0.02) = 0.000% QE LYS+ 102 - HN TRP 27 18.14 +/- 1.00 0.002% * 0.0486% (0.14 0.02 0.02) = 0.000% QE LYS+ 99 - HN ALA 91 21.66 +/- 0.80 0.001% * 0.0233% (0.07 0.02 0.02) = 0.000% QE LYS+ 102 - HN ALA 91 19.26 +/- 1.22 0.001% * 0.0060% (0.02 0.02 0.02) = 0.000% QE LYS+ 38 - HN ALA 91 27.92 +/- 0.55 0.000% * 0.0123% (0.03 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.01 A, kept. Peak 1133 (2.60, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 0.75, residual support = 1.5: HB3 CYS 21 - HN TRP 27 3.94 +/- 0.17 99.802% * 96.3532% (0.53 0.75 1.50) = 99.998% kept HG2 MET 96 - HN TRP 27 14.05 +/- 1.01 0.055% * 2.9631% (0.61 0.02 0.02) = 0.002% HG2 MET 96 - HN ALA 91 12.21 +/- 0.68 0.123% * 0.3661% (0.07 0.02 0.02) = 0.000% HB3 CYS 21 - HN ALA 91 16.57 +/- 1.04 0.021% * 0.3176% (0.07 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1135 (1.50, 7.73, 123.24 ppm): 20 chemical-shift based assignments, quality = 0.98, support = 4.44, residual support = 22.2: QG2 THR 26 - HN TRP 27 2.97 +/- 0.26 99.883% * 97.5840% (0.98 4.44 22.20) = 100.000% kept HB2 LYS+ 74 - HN TRP 27 11.56 +/- 0.51 0.032% * 0.3591% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN TRP 27 13.68 +/- 0.61 0.011% * 0.0785% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN TRP 27 20.57 +/- 1.11 0.001% * 0.4474% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 91 14.98 +/- 0.80 0.008% * 0.0444% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN ALA 91 12.49 +/- 1.40 0.029% * 0.0110% (0.02 0.02 0.02) = 0.000% HB3 LEU 40 - HN TRP 27 16.94 +/- 0.76 0.003% * 0.0887% (0.20 0.02 0.02) = 0.000% HG LEU 104 - HN TRP 27 18.82 +/- 0.61 0.002% * 0.1247% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN TRP 27 23.91 +/- 1.65 0.000% * 0.4474% (1.00 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 91 16.50 +/- 0.96 0.004% * 0.0543% (0.12 0.02 0.02) = 0.000% QD LYS+ 66 - HN TRP 27 22.51 +/- 0.91 0.001% * 0.3427% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ALA 91 12.75 +/- 0.95 0.020% * 0.0097% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN ALA 91 19.88 +/- 0.99 0.001% * 0.0553% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN TRP 27 24.53 +/- 1.14 0.000% * 0.1247% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 91 23.21 +/- 0.86 0.001% * 0.0553% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN TRP 27 25.12 +/- 0.41 0.000% * 0.0887% (0.20 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 91 23.50 +/- 1.16 0.001% * 0.0423% (0.09 0.02 0.02) = 0.000% HG LEU 104 - HN ALA 91 20.16 +/- 0.56 0.001% * 0.0154% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN ALA 91 20.81 +/- 1.13 0.001% * 0.0154% (0.03 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 91 21.99 +/- 0.72 0.001% * 0.0110% (0.02 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1136 (0.58, 7.73, 123.24 ppm): 16 chemical-shift based assignments, quality = 0.803, support = 1.96, residual support = 6.97: QD2 LEU 80 - HN TRP 27 4.22 +/- 0.33 63.525% * 43.0479% (0.76 2.04 4.03) = 72.851% kept QD1 LEU 73 - HN TRP 27 5.26 +/- 0.37 18.932% * 48.0055% (1.00 1.74 16.02) = 24.212% kept QG1 VAL 83 - HN TRP 27 5.34 +/- 0.36 15.930% * 6.9146% (0.15 1.62 5.33) = 2.934% kept QG2 VAL 41 - HN TRP 27 8.67 +/- 0.38 0.881% * 0.0747% (0.14 0.02 0.02) = 0.002% QD1 LEU 63 - HN TRP 27 15.52 +/- 0.93 0.027% * 0.5506% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 91 11.54 +/- 1.07 0.190% * 0.0521% (0.09 0.02 0.02) = 0.000% QD2 LEU 63 - HN TRP 27 16.94 +/- 0.69 0.016% * 0.3347% (0.61 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 17.00 +/- 0.71 0.016% * 0.2903% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 91 13.35 +/- 1.19 0.079% * 0.0546% (0.10 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 91 14.23 +/- 0.93 0.048% * 0.0680% (0.12 0.02 0.02) = 0.000% QD2 LEU 115 - HN TRP 27 19.26 +/- 0.69 0.007% * 0.4419% (0.80 0.02 0.02) = 0.000% QD1 LEU 73 - HN ALA 91 14.30 +/- 1.02 0.046% * 0.0680% (0.12 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 91 10.87 +/- 0.64 0.242% * 0.0105% (0.02 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 91 16.47 +/- 0.75 0.019% * 0.0414% (0.07 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 18.02 +/- 0.78 0.011% * 0.0359% (0.07 0.02 0.02) = 0.000% QG2 VAL 41 - HN ALA 91 15.21 +/- 0.69 0.031% * 0.0092% (0.02 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.09 A, kept. Peak 1137 (0.14, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.941, support = 0.0199, residual support = 0.0199: QG2 VAL 75 - HN TRP 27 5.82 +/- 0.38 94.406% * 43.3149% (0.95 0.02 0.02) = 98.207% kept QG2 VAL 42 - HN TRP 27 12.50 +/- 0.64 1.106% * 45.6877% (1.00 0.02 0.02) = 1.214% kept QG2 VAL 75 - HN ALA 91 9.97 +/- 0.58 4.066% * 5.3521% (0.12 0.02 0.02) = 0.523% QG2 VAL 42 - HN ALA 91 14.58 +/- 0.52 0.422% * 5.6453% (0.12 0.02 0.02) = 0.057% Distance limit 4.33 A violated in 20 structures by 1.48 A, eliminated. Peak unassigned. Peak 1139 (0.59, 10.20, 129.00 ppm): 7 chemical-shift based assignments, quality = 0.443, support = 1.03, residual support = 5.61: QG1 VAL 83 - HE1 TRP 27 2.83 +/- 0.61 96.551% * 20.1506% (0.41 1.04 5.33) = 93.803% kept QD2 LEU 80 - HE1 TRP 27 5.84 +/- 0.81 1.957% * 32.9376% (0.99 0.70 4.03) = 3.108% kept QD1 LEU 73 - HE1 TRP 27 6.33 +/- 0.41 1.453% * 44.0629% (0.87 1.07 16.02) = 3.087% kept QD1 LEU 104 - HE1 TRP 27 13.49 +/- 0.72 0.015% * 0.8208% (0.87 0.02 0.02) = 0.001% QD1 LEU 63 - HE1 TRP 27 13.75 +/- 1.04 0.014% * 0.8208% (0.87 0.02 0.02) = 0.001% QD2 LEU 115 - HE1 TRP 27 17.16 +/- 0.63 0.003% * 0.9442% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HE1 TRP 27 15.25 +/- 0.77 0.007% * 0.2631% (0.28 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1140 (0.05, 10.20, 129.00 ppm): 2 chemical-shift based assignments, quality = 0.741, support = 1.09, residual support = 9.41: QG2 VAL 43 - HE1 TRP 27 4.46 +/- 0.61 55.340% * 58.2183% (0.99 0.74 6.23) = 63.325% kept QD2 LEU 31 - HE1 TRP 27 4.67 +/- 0.71 44.660% * 41.7817% (0.31 1.70 14.91) = 36.675% kept Distance limit 3.74 A violated in 1 structures by 0.19 A, kept. Peak 1141 (2.19, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.42, residual support = 28.1: HB2 GLU- 25 - HN THR 26 2.68 +/- 0.14 94.659% * 98.9248% (0.90 5.42 28.13) = 99.995% kept HG3 GLU- 29 - HN THR 26 4.53 +/- 0.42 5.334% * 0.0806% (0.20 0.02 2.03) = 0.005% QG GLN 17 - HN THR 26 16.00 +/- 1.59 0.003% * 0.3261% (0.80 0.02 0.02) = 0.000% HB2 MET 96 - HN THR 26 15.06 +/- 0.41 0.003% * 0.1257% (0.31 0.02 0.02) = 0.000% HB VAL 70 - HN THR 26 19.48 +/- 0.51 0.001% * 0.2957% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN THR 26 21.28 +/- 0.15 0.000% * 0.2470% (0.61 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1142 (2.02, 8.12, 116.43 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 5.26, residual support = 28.1: HB3 GLU- 25 - HN THR 26 3.13 +/- 0.18 98.864% * 95.5017% (0.57 5.26 28.13) = 99.994% kept HG3 GLN 30 - HN THR 26 7.36 +/- 0.74 0.756% * 0.5356% (0.84 0.02 5.14) = 0.004% HB2 GLN 30 - HN THR 26 8.78 +/- 0.74 0.302% * 0.3374% (0.53 0.02 5.14) = 0.001% HB ILE 19 - HN THR 26 10.93 +/- 0.61 0.063% * 0.1269% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 26 15.76 +/- 0.86 0.007% * 0.4900% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 26 17.57 +/- 0.49 0.003% * 0.4900% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 26 19.71 +/- 1.12 0.002% * 0.3889% (0.61 0.02 0.02) = 0.000% HB3 PRO 68 - HN THR 26 23.38 +/- 1.59 0.001% * 0.6398% (1.00 0.02 0.02) = 0.000% HB VAL 108 - HN THR 26 22.05 +/- 1.17 0.001% * 0.1979% (0.31 0.02 0.02) = 0.000% HB ILE 119 - HN THR 26 25.81 +/- 0.69 0.000% * 0.3374% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN THR 26 29.05 +/- 0.48 0.000% * 0.5356% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HN THR 26 24.69 +/- 0.73 0.000% * 0.1599% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - HN THR 26 24.54 +/- 0.67 0.000% * 0.0989% (0.15 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN THR 26 26.77 +/- 1.36 0.000% * 0.1599% (0.25 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 1143 (1.50, 8.12, 116.43 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 4.46, residual support = 35.3: QG2 THR 26 - HN THR 26 3.39 +/- 0.10 99.964% * 98.0842% (0.95 4.46 35.33) = 100.000% kept HB2 LYS+ 74 - HN THR 26 13.25 +/- 0.55 0.029% * 0.4610% (0.99 0.02 0.02) = 0.000% HB3 LEU 40 - HN THR 26 19.20 +/- 0.75 0.003% * 0.2085% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN THR 26 22.28 +/- 1.12 0.001% * 0.4172% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 26 26.48 +/- 1.68 0.000% * 0.3885% (0.84 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 26 24.28 +/- 0.93 0.001% * 0.2085% (0.45 0.02 0.02) = 0.000% QB ALA 120 - HN THR 26 25.21 +/- 0.53 0.001% * 0.1160% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HN THR 26 26.12 +/- 1.39 0.001% * 0.1160% (0.25 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1144 (1.32, 8.12, 116.43 ppm): 10 chemical-shift based assignments, quality = 0.581, support = 0.0197, residual support = 0.0197: HB3 LEU 80 - HN THR 26 8.59 +/- 0.74 60.038% * 8.4695% (0.53 0.02 0.02) = 54.685% kept HB2 LEU 31 - HN THR 26 9.58 +/- 0.33 31.978% * 11.0578% (0.69 0.02 0.02) = 38.028% kept QG2 THR 77 - HN THR 26 13.61 +/- 0.32 3.873% * 7.8357% (0.49 0.02 0.02) = 3.264% kept QB ALA 88 - HN THR 26 16.95 +/- 0.27 1.026% * 13.9639% (0.87 0.02 0.02) = 1.540% kept HB3 ASP- 44 - HN THR 26 15.41 +/- 1.12 1.983% * 4.9686% (0.31 0.02 0.02) = 1.060% kept HG2 LYS+ 38 - HN THR 26 20.25 +/- 0.26 0.359% * 16.0623% (1.00 0.02 0.02) = 0.621% HG2 LYS+ 99 - HN THR 26 21.00 +/- 0.43 0.287% * 15.5357% (0.97 0.02 0.02) = 0.480% HB2 LEU 63 - HN THR 26 20.56 +/- 0.65 0.334% * 6.6181% (0.41 0.02 0.02) = 0.238% HG2 LYS+ 111 - HN THR 26 28.79 +/- 0.65 0.043% * 12.3026% (0.76 0.02 0.02) = 0.057% QB ALA 124 - HN THR 26 26.29 +/- 1.13 0.079% * 3.1858% (0.20 0.02 0.02) = 0.027% Distance limit 4.39 A violated in 20 structures by 3.47 A, eliminated. Peak unassigned. Peak 1145 (3.76, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.64, residual support = 38.7: O HA VAL 24 - HN GLU- 25 3.61 +/- 0.02 99.994% * 99.4545% (0.92 5.64 38.70) = 100.000% kept HA LYS+ 38 - HN GLU- 25 20.13 +/- 0.24 0.003% * 0.1570% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN GLU- 25 21.50 +/- 0.45 0.002% * 0.1570% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN GLU- 25 25.37 +/- 1.08 0.001% * 0.2316% (0.61 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1146 (2.18, 8.78, 120.28 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 6.15, residual support = 126.9: O HB2 GLU- 25 - HN GLU- 25 2.51 +/- 0.46 99.148% * 98.5859% (0.61 6.15 126.95) = 99.998% kept HG3 GLU- 29 - HN GLU- 25 6.22 +/- 0.65 0.643% * 0.2370% (0.45 0.02 0.17) = 0.002% HB3 GLU- 29 - HN GLU- 25 8.20 +/- 0.56 0.205% * 0.0816% (0.15 0.02 0.17) = 0.000% QG GLN 17 - HN GLU- 25 18.20 +/- 1.49 0.001% * 0.2573% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 25 17.86 +/- 1.56 0.001% * 0.1470% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 25 22.74 +/- 0.19 0.000% * 0.4740% (0.90 0.02 0.02) = 0.000% HB VAL 70 - HN GLU- 25 21.20 +/- 0.44 0.000% * 0.2173% (0.41 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.02 A, kept. Peak 1147 (2.02, 8.78, 120.28 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 6.0, residual support = 126.9: O HB3 GLU- 25 - HN GLU- 25 2.87 +/- 0.68 99.800% * 96.0307% (0.57 6.00 126.95) = 99.999% kept HG3 GLN 30 - HN GLU- 25 9.80 +/- 0.76 0.116% * 0.4726% (0.84 0.02 0.02) = 0.001% HB2 GLN 30 - HN GLU- 25 10.79 +/- 0.75 0.056% * 0.2977% (0.53 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 25 13.25 +/- 0.51 0.019% * 0.1120% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 25 18.12 +/- 0.89 0.003% * 0.4324% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLU- 25 19.92 +/- 0.44 0.002% * 0.4324% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLU- 25 20.46 +/- 1.01 0.001% * 0.3432% (0.61 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 25 25.62 +/- 1.42 0.000% * 0.5646% (1.00 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 25 21.55 +/- 1.20 0.001% * 0.1746% (0.31 0.02 0.02) = 0.000% HB ILE 119 - HN GLU- 25 26.73 +/- 0.64 0.000% * 0.2977% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLU- 25 29.09 +/- 0.56 0.000% * 0.4726% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 25 24.73 +/- 0.72 0.000% * 0.1411% (0.25 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 25 27.35 +/- 1.29 0.000% * 0.1411% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLU- 25 26.68 +/- 0.59 0.000% * 0.0873% (0.15 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.05 A, kept. Peak 1148 (1.29, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 3.46, residual support = 6.17: QG2 THR 23 - HN GLU- 25 4.07 +/- 0.47 99.731% * 98.6917% (0.73 3.46 6.17) = 99.999% kept QG2 THR 77 - HN GLU- 25 13.13 +/- 0.39 0.102% * 0.5705% (0.73 0.02 0.02) = 0.001% QB ALA 34 - HN GLU- 25 12.78 +/- 0.22 0.118% * 0.2949% (0.38 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 25 15.72 +/- 0.32 0.034% * 0.2680% (0.34 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 25 18.23 +/- 0.95 0.015% * 0.1749% (0.22 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.05 A, kept. Peak 1149 (1.07, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.81, residual support = 38.7: QG2 VAL 24 - HN GLU- 25 3.35 +/- 0.36 99.997% * 99.2768% (0.97 4.81 38.70) = 100.000% kept HG LEU 63 - HN GLU- 25 23.69 +/- 0.98 0.001% * 0.3710% (0.87 0.02 0.02) = 0.000% QG1 VAL 107 - HN GLU- 25 20.48 +/- 0.41 0.002% * 0.1605% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN GLU- 25 29.50 +/- 0.85 0.000% * 0.1917% (0.45 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.02 A, kept. Peak 1150 (2.52, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.41, residual support = 126.9: HG2 GLU- 25 - HN GLU- 25 3.77 +/- 0.35 99.968% * 99.4453% (0.97 5.41 126.95) = 100.000% kept HB3 TRP 87 - HN GLU- 25 15.17 +/- 0.43 0.026% * 0.1176% (0.31 0.02 0.02) = 0.000% HB3 PHE 95 - HN GLU- 25 19.97 +/- 0.48 0.005% * 0.1855% (0.49 0.02 0.02) = 0.000% HG2 GLN 116 - HN GLU- 25 29.73 +/- 0.63 0.000% * 0.1566% (0.41 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 25 30.82 +/- 0.59 0.000% * 0.0950% (0.25 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.01 A, kept. Peak 1151 (3.76, 9.21, 123.27 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.04, residual support = 63.6: O HA VAL 24 - HN VAL 24 2.80 +/- 0.04 99.999% * 99.2393% (0.92 4.04 63.60) = 100.000% kept HA ALA 61 - HN VAL 24 20.42 +/- 0.47 0.001% * 0.2189% (0.41 0.02 0.02) = 0.000% HA LYS+ 38 - HN VAL 24 21.27 +/- 0.28 0.001% * 0.2189% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 24 25.34 +/- 1.07 0.000% * 0.3229% (0.61 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 1152 (2.12, 9.21, 123.27 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 4.37, residual support = 63.6: O HB VAL 24 - HN VAL 24 2.38 +/- 0.21 99.663% * 98.7032% (0.95 4.37 63.60) = 100.000% kept HB3 GLU- 79 - HN VAL 24 6.38 +/- 0.73 0.329% * 0.0736% (0.15 0.02 0.02) = 0.000% QB GLN 32 - HN VAL 24 11.90 +/- 0.33 0.007% * 0.4278% (0.90 0.02 0.02) = 0.000% HG3 GLU- 100 - HN VAL 24 21.96 +/- 0.72 0.000% * 0.4676% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN VAL 24 25.49 +/- 1.20 0.000% * 0.3277% (0.69 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1153 (1.29, 9.21, 123.27 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 4.76, residual support = 17.3: QG2 THR 23 - HN VAL 24 3.64 +/- 0.23 99.781% * 99.0447% (0.73 4.76 17.33) = 99.999% kept QG2 THR 77 - HN VAL 24 11.11 +/- 0.41 0.138% * 0.4166% (0.73 0.02 0.02) = 0.001% QB ALA 34 - HN VAL 24 13.49 +/- 0.22 0.041% * 0.2153% (0.38 0.02 0.02) = 0.000% QB ALA 88 - HN VAL 24 14.46 +/- 0.41 0.027% * 0.1957% (0.34 0.02 0.02) = 0.000% QG2 ILE 56 - HN VAL 24 16.65 +/- 0.95 0.013% * 0.1277% (0.22 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.01 A, kept. Peak 1154 (1.10, 9.21, 123.27 ppm): 6 chemical-shift based assignments, quality = 0.879, support = 3.82, residual support = 63.6: QG1 VAL 24 - HN VAL 24 2.23 +/- 0.39 91.669% * 76.8010% (0.90 3.79 63.60) = 97.442% kept QG2 VAL 24 - HN VAL 24 3.64 +/- 0.12 8.326% * 22.1990% (0.20 4.96 63.60) = 2.558% kept HB3 LEU 31 - HN VAL 24 12.78 +/- 0.30 0.004% * 0.1006% (0.22 0.02 0.02) = 0.000% QG1 VAL 107 - HN VAL 24 19.42 +/- 0.45 0.000% * 0.4480% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 24 29.09 +/- 0.66 0.000% * 0.3619% (0.80 0.02 0.02) = 0.000% HG13 ILE 119 - HN VAL 24 23.77 +/- 0.87 0.000% * 0.0894% (0.20 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1155 (0.58, 9.21, 123.27 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 3.17, residual support = 11.6: QD2 LEU 80 - HN VAL 24 2.80 +/- 0.42 91.878% * 96.6327% (0.76 3.17 11.61) = 99.987% kept QG1 VAL 83 - HN VAL 24 4.63 +/- 0.63 7.920% * 0.1232% (0.15 0.02 0.96) = 0.011% QD1 LEU 73 - HN VAL 24 8.40 +/- 0.38 0.175% * 0.7964% (1.00 0.02 0.02) = 0.002% QG2 VAL 41 - HN VAL 24 11.64 +/- 0.38 0.022% * 0.1080% (0.14 0.02 0.02) = 0.000% QD1 LEU 63 - HN VAL 24 17.70 +/- 0.91 0.002% * 0.7964% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HN VAL 24 19.42 +/- 0.60 0.001% * 0.4841% (0.61 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 24 20.66 +/- 0.70 0.001% * 0.6392% (0.80 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 24 19.62 +/- 0.79 0.001% * 0.4200% (0.53 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1156 (3.49, 7.33, 104.59 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 5.06, residual support = 23.4: HB2 HIS 22 - HN THR 23 4.48 +/- 0.05 99.974% * 99.6142% (0.99 5.06 23.44) = 100.000% kept HA LEU 63 - HN THR 23 20.84 +/- 0.45 0.010% * 0.3320% (0.84 0.02 0.02) = 0.000% HA2 GLY 101 - HN THR 23 19.94 +/- 2.16 0.016% * 0.0538% (0.14 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.13 A, kept. Peak 1157 (3.23, 7.33, 104.59 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 5.67, residual support = 23.4: HB3 HIS 22 - HN THR 23 3.83 +/- 0.19 99.989% * 99.7196% (0.76 5.67 23.44) = 100.000% kept HB2 PHE 95 - HN THR 23 18.12 +/- 0.48 0.010% * 0.0911% (0.20 0.02 0.02) = 0.000% HD3 ARG+ 54 - HN THR 23 23.72 +/- 1.40 0.002% * 0.1893% (0.41 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.01 A, kept. Peak 1158 (2.58, 7.33, 104.59 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 1.9, residual support = 4.12: HB3 CYS 21 - HN THR 23 3.35 +/- 0.43 100.000% *100.0000% (1.00 1.90 4.12) = 100.000% kept Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 1159 (1.49, 7.33, 104.59 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 2.07, residual support = 14.1: QG2 THR 26 - HN THR 23 3.18 +/- 0.34 99.839% * 94.8457% (0.73 2.07 14.09) = 99.998% kept HB2 LYS+ 74 - HN THR 23 9.77 +/- 0.62 0.153% * 1.1947% (0.95 0.02 0.02) = 0.002% HB3 LEU 40 - HN THR 23 19.07 +/- 0.76 0.003% * 0.9171% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN THR 23 19.84 +/- 1.16 0.002% * 0.8170% (0.65 0.02 0.02) = 0.000% HG LEU 115 - HN THR 23 23.26 +/- 1.44 0.001% * 0.6147% (0.49 0.02 0.02) = 0.000% QB ALA 120 - HN THR 23 23.67 +/- 0.55 0.001% * 0.6147% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 23 25.13 +/- 1.58 0.001% * 0.7150% (0.57 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 23 22.56 +/- 0.92 0.001% * 0.2812% (0.22 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 1160 (1.30, 7.33, 104.59 ppm): 6 chemical-shift based assignments, quality = 0.411, support = 4.79, residual support = 18.9: QG2 THR 23 - HN THR 23 3.31 +/- 0.44 99.833% * 97.7204% (0.41 4.79 18.91) = 99.999% kept QG2 THR 77 - HN THR 23 10.64 +/- 0.37 0.114% * 0.9575% (0.97 0.02 0.02) = 0.001% QB ALA 88 - HN THR 23 15.76 +/- 0.45 0.011% * 0.6418% (0.65 0.02 0.02) = 0.000% QB ALA 34 - HN THR 23 12.61 +/- 0.20 0.040% * 0.1531% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 23 22.26 +/- 0.33 0.001% * 0.3062% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 23 21.71 +/- 0.35 0.002% * 0.2209% (0.22 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1161 (0.57, 7.33, 104.59 ppm): 8 chemical-shift based assignments, quality = 0.282, support = 2.48, residual support = 9.28: QD2 LEU 80 - HN THR 23 3.04 +/- 0.76 68.309% * 44.8723% (0.20 2.99 9.28) = 66.442% kept QD1 LEU 80 - HN THR 23 3.63 +/- 0.62 30.933% * 50.0281% (0.45 1.47 9.28) = 33.545% kept QD1 LEU 73 - HN THR 23 6.45 +/- 0.39 0.711% * 0.7966% (0.53 0.02 0.02) = 0.012% QG2 VAL 41 - HN THR 23 11.02 +/- 0.42 0.025% * 0.9795% (0.65 0.02 0.02) = 0.001% QD2 LEU 98 - HN THR 23 12.42 +/- 1.06 0.015% * 0.6789% (0.45 0.02 0.02) = 0.000% QD2 LEU 63 - HN THR 23 17.43 +/- 0.61 0.002% * 1.5108% (1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HN THR 23 15.77 +/- 0.79 0.003% * 0.7966% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN THR 23 18.86 +/- 0.81 0.001% * 0.3371% (0.22 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1162 (3.23, 9.10, 120.75 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.44, residual support = 33.3: O HB3 HIS 22 - HN HIS 22 2.64 +/- 0.11 100.000% * 99.5716% (0.98 3.44 33.31) = 100.000% kept HD3 ARG+ 54 - HN HIS 22 22.68 +/- 1.60 0.000% * 0.4284% (0.73 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1163 (1.62, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.262, support = 6.49, residual support = 162.2: HG3 ARG+ 54 - HN ARG+ 54 3.40 +/- 0.63 77.952% * 94.9931% (0.26 6.51 162.54) = 99.789% kept QB ALA 57 - HN ARG+ 54 4.64 +/- 0.51 18.933% * 0.8023% (0.72 0.02 0.02) = 0.205% QB ALA 57 - HN ASP- 62 6.17 +/- 0.23 2.707% * 0.1501% (0.14 0.02 0.02) = 0.005% HD2 LYS+ 74 - HN ARG+ 54 11.08 +/- 1.01 0.099% * 0.4707% (0.42 0.02 0.02) = 0.001% HD2 LYS+ 74 - HN ASP- 62 9.56 +/- 0.78 0.202% * 0.0881% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ARG+ 54 14.75 +/- 0.64 0.016% * 0.8406% (0.76 0.02 0.02) = 0.000% HB3 LEU 123 - HN ASP- 62 12.25 +/- 0.73 0.050% * 0.1925% (0.17 0.02 0.02) = 0.000% HG3 ARG+ 54 - HN ASP- 62 13.77 +/- 1.21 0.028% * 0.0546% (0.05 0.02 0.02) = 0.000% QD LYS+ 33 - HN ASP- 62 17.48 +/- 1.61 0.007% * 0.1925% (0.17 0.02 0.02) = 0.000% HB3 LEU 123 - HN ARG+ 54 22.67 +/- 0.84 0.001% * 1.0290% (0.93 0.02 0.02) = 0.000% QD LYS+ 33 - HN ARG+ 54 24.71 +/- 1.37 0.001% * 1.0290% (0.93 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ASP- 62 17.97 +/- 0.69 0.005% * 0.1573% (0.14 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1165 (3.08, 7.93, 121.01 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 3.46, residual support = 28.8: O HB2 CYS 21 - HN CYS 21 2.38 +/- 0.27 99.963% * 99.4111% (0.90 3.46 28.83) = 100.000% kept HB2 PHE 45 - HN CYS 21 10.12 +/- 0.36 0.021% * 0.1121% (0.18 0.02 0.02) = 0.000% QE LYS+ 111 - HN ILE 119 11.10 +/- 0.88 0.012% * 0.0624% (0.10 0.02 0.02) = 0.000% HB2 PHE 45 - HN ILE 119 14.54 +/- 0.58 0.003% * 0.0354% (0.06 0.02 0.02) = 0.000% HB2 CYS 21 - HN ILE 119 19.72 +/- 0.53 0.000% * 0.1814% (0.28 0.02 0.02) = 0.000% QE LYS+ 111 - HN CYS 21 21.54 +/- 0.55 0.000% * 0.1976% (0.31 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1166 (2.60, 7.93, 121.01 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 3.37, residual support = 28.8: O HB3 CYS 21 - HN CYS 21 3.45 +/- 0.24 99.920% * 98.9227% (0.53 3.37 28.83) = 100.000% kept HG2 MET 96 - HN CYS 21 13.74 +/- 0.69 0.029% * 0.6775% (0.61 0.02 0.02) = 0.000% HG2 MET 96 - HN ILE 119 12.52 +/- 0.80 0.049% * 0.2141% (0.19 0.02 0.02) = 0.000% HB3 CYS 21 - HN ILE 119 21.09 +/- 0.78 0.002% * 0.1857% (0.17 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1167 (1.84, 7.93, 121.01 ppm): 26 chemical-shift based assignments, quality = 0.262, support = 0.0188, residual support = 0.169: HG LEU 123 - HN ILE 119 6.93 +/- 0.85 42.425% * 3.5886% (0.32 0.02 0.26) = 62.504% kept HB3 ASP- 105 - HN ILE 119 6.84 +/- 0.21 42.412% * 1.1101% (0.10 0.02 0.02) = 19.329% kept QB LYS+ 66 - HN ILE 119 9.36 +/- 0.76 7.275% * 2.1815% (0.19 0.02 0.02) = 6.516% kept HB VAL 41 - HN CYS 21 12.98 +/- 0.62 0.989% * 9.1141% (0.80 0.02 0.02) = 3.700% kept QB LYS+ 33 - HN CYS 21 11.78 +/- 0.48 1.686% * 2.5341% (0.22 0.02 0.02) = 1.754% kept HG12 ILE 103 - HN CYS 21 16.89 +/- 0.63 0.192% * 10.5070% (0.92 0.02 0.02) = 0.827% QB LYS+ 66 - HN CYS 21 16.26 +/- 0.38 0.232% * 6.9036% (0.61 0.02 0.02) = 0.659% HG12 ILE 103 - HN ILE 119 14.94 +/- 0.56 0.395% * 3.3201% (0.29 0.02 0.02) = 0.539% HB VAL 41 - HN ILE 119 14.90 +/- 0.90 0.417% * 2.8799% (0.25 0.02 0.02) = 0.493% HG2 PRO 93 - HN CYS 21 15.75 +/- 0.84 0.298% * 3.8825% (0.34 0.02 0.02) = 0.474% HB3 PRO 52 - HN CYS 21 18.75 +/- 0.47 0.099% * 11.3569% (1.00 0.02 0.02) = 0.464% HG2 PRO 93 - HN ILE 119 13.05 +/- 0.61 0.906% * 1.2268% (0.11 0.02 0.02) = 0.456% HG3 PRO 68 - HN ILE 119 15.52 +/- 2.48 0.627% * 1.4786% (0.13 0.02 0.02) = 0.381% HB3 PRO 52 - HN ILE 119 16.92 +/- 0.85 0.196% * 3.5886% (0.32 0.02 0.02) = 0.289% HG2 ARG+ 54 - HN CYS 21 18.04 +/- 1.54 0.145% * 3.8825% (0.34 0.02 0.02) = 0.231% HB ILE 103 - HN ILE 119 14.94 +/- 0.33 0.392% * 1.3499% (0.12 0.02 0.02) = 0.217% HB3 GLN 90 - HN CYS 21 16.52 +/- 1.62 0.262% * 1.9934% (0.18 0.02 0.02) = 0.214% HG LEU 123 - HN CYS 21 21.67 +/- 1.04 0.043% * 11.3569% (1.00 0.02 0.02) = 0.203% HG3 PRO 68 - HN CYS 21 19.06 +/- 0.62 0.091% * 4.6793% (0.41 0.02 0.02) = 0.174% HB ILE 103 - HN CYS 21 19.19 +/- 0.50 0.087% * 4.2718% (0.38 0.02 0.02) = 0.153% HB3 ASP- 105 - HN CYS 21 18.74 +/- 0.39 0.099% * 3.5131% (0.31 0.02 0.02) = 0.143% QB LYS+ 102 - HN ILE 119 15.13 +/- 0.38 0.365% * 0.6299% (0.06 0.02 0.02) = 0.094% HG2 ARG+ 54 - HN ILE 119 17.75 +/- 1.26 0.149% * 1.2268% (0.11 0.02 0.02) = 0.075% QB LYS+ 102 - HN CYS 21 19.11 +/- 0.59 0.091% * 1.9934% (0.18 0.02 0.02) = 0.075% QB LYS+ 33 - HN ILE 119 19.97 +/- 0.61 0.069% * 0.8007% (0.07 0.02 0.02) = 0.023% HB3 GLN 90 - HN ILE 119 20.69 +/- 0.85 0.057% * 0.6299% (0.06 0.02 0.02) = 0.015% Distance limit 3.49 A violated in 20 structures by 2.45 A, eliminated. Peak unassigned. Peak 1168 (1.13, 7.93, 121.01 ppm): 14 chemical-shift based assignments, quality = 0.7, support = 4.34, residual support = 63.7: QB ALA 20 - HN CYS 21 3.53 +/- 0.02 67.990% * 56.6470% (0.80 3.66 15.90) = 79.412% kept HG13 ILE 119 - HN ILE 119 4.21 +/- 0.14 23.940% * 41.6950% (0.31 6.96 248.34) = 20.582% kept QG2 VAL 107 - HN ILE 119 5.26 +/- 0.17 6.335% * 0.0272% (0.07 0.02 0.26) = 0.004% HG2 LYS+ 121 - HN ILE 119 7.18 +/- 0.35 1.015% * 0.0503% (0.13 0.02 1.19) = 0.001% QG1 VAL 24 - HN CYS 21 8.72 +/- 0.73 0.345% * 0.1194% (0.31 0.02 0.02) = 0.001% HD3 LYS+ 112 - HN ILE 119 8.89 +/- 0.81 0.313% * 0.0503% (0.13 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 12.89 +/- 0.43 0.029% * 0.3735% (0.97 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 16.69 +/- 0.83 0.006% * 0.3793% (0.98 0.02 0.02) = 0.000% QG2 VAL 107 - HN CYS 21 14.37 +/- 0.36 0.015% * 0.0862% (0.22 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 17.44 +/- 0.55 0.005% * 0.0979% (0.25 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 20.03 +/- 0.51 0.002% * 0.1180% (0.30 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 22.01 +/- 0.73 0.001% * 0.1591% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 23.12 +/- 1.12 0.001% * 0.1591% (0.41 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 20.99 +/- 1.33 0.002% * 0.0377% (0.10 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1169 (0.76, 7.93, 121.01 ppm): 16 chemical-shift based assignments, quality = 0.543, support = 0.0198, residual support = 2.98: QD2 LEU 73 - HN CYS 21 5.22 +/- 0.33 46.354% * 8.8809% (0.57 0.02 5.24) = 56.709% kept QG2 THR 46 - HN CYS 21 6.80 +/- 0.44 9.540% * 8.2529% (0.53 0.02 0.02) = 10.846% kept QD1 ILE 19 - HN CYS 21 6.02 +/- 0.52 21.946% * 3.4923% (0.22 0.02 0.02) = 10.558% kept QG2 VAL 18 - HN CYS 21 7.34 +/- 0.72 7.070% * 10.1476% (0.65 0.02 0.02) = 9.883% kept QG1 VAL 43 - HN CYS 21 7.92 +/- 0.63 4.156% * 13.6068% (0.87 0.02 0.02) = 7.790% kept QD1 ILE 56 - HN ILE 119 6.96 +/- 0.49 8.641% * 1.5299% (0.10 0.02 0.02) = 1.821% kept HG LEU 31 - HN CYS 21 10.40 +/- 0.53 0.731% * 11.3906% (0.73 0.02 0.02) = 1.147% kept QG1 VAL 41 - HN CYS 21 12.12 +/- 0.38 0.284% * 15.3758% (0.98 0.02 0.02) = 0.601% QG1 VAL 43 - HN ILE 119 11.83 +/- 0.45 0.336% * 4.2996% (0.27 0.02 0.02) = 0.199% QG2 VAL 18 - HN ILE 119 11.95 +/- 0.48 0.313% * 3.2065% (0.20 0.02 0.02) = 0.138% QG1 VAL 41 - HN ILE 119 13.30 +/- 0.35 0.162% * 4.8586% (0.31 0.02 0.02) = 0.109% QD2 LEU 73 - HN ILE 119 13.04 +/- 1.31 0.226% * 2.8063% (0.18 0.02 0.02) = 0.088% QD1 ILE 56 - HN CYS 21 14.33 +/- 0.51 0.103% * 4.8416% (0.31 0.02 0.02) = 0.069% QG2 THR 46 - HN ILE 119 15.09 +/- 0.62 0.077% * 2.6078% (0.17 0.02 0.02) = 0.028% HG LEU 31 - HN ILE 119 19.73 +/- 0.81 0.016% * 3.5993% (0.23 0.02 0.02) = 0.008% QD1 ILE 19 - HN ILE 119 17.04 +/- 1.56 0.045% * 1.1035% (0.07 0.02 0.02) = 0.007% Distance limit 4.28 A violated in 0 structures by 0.27 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1170 (0.57, 7.93, 121.01 ppm): 16 chemical-shift based assignments, quality = 0.433, support = 3.03, residual support = 4.85: QD1 LEU 73 - HN CYS 21 4.56 +/- 0.32 21.989% * 74.0895% (0.53 3.27 5.24) = 77.308% kept QD2 LEU 115 - HN ILE 119 4.44 +/- 0.79 33.292% * 7.4120% (0.07 2.45 2.85) = 11.709% kept QD1 LEU 63 - HN ILE 119 4.88 +/- 0.32 15.280% * 14.6073% (0.17 2.04 4.43) = 10.591% kept QD2 LEU 63 - HN ILE 119 4.99 +/- 0.36 13.212% * 0.2714% (0.32 0.02 4.43) = 0.170% QD1 LEU 80 - HN CYS 21 6.25 +/- 1.27 8.101% * 0.3860% (0.45 0.02 0.02) = 0.148% QD2 LEU 80 - HN CYS 21 5.81 +/- 0.95 7.465% * 0.1704% (0.20 0.02 0.02) = 0.060% QG2 VAL 41 - HN CYS 21 9.67 +/- 0.42 0.244% * 0.5569% (0.65 0.02 0.02) = 0.006% QD2 LEU 98 - HN CYS 21 10.87 +/- 0.90 0.127% * 0.3860% (0.45 0.02 0.02) = 0.002% QD1 LEU 63 - HN CYS 21 11.79 +/- 0.72 0.073% * 0.4530% (0.53 0.02 0.02) = 0.002% QD2 LEU 63 - HN CYS 21 13.48 +/- 0.53 0.032% * 0.8590% (1.00 0.02 0.02) = 0.001% QD2 LEU 98 - HN ILE 119 11.30 +/- 1.01 0.108% * 0.1220% (0.14 0.02 0.02) = 0.001% QG2 VAL 41 - HN ILE 119 13.46 +/- 0.56 0.034% * 0.1760% (0.20 0.02 0.02) = 0.000% QD2 LEU 115 - HN CYS 21 14.89 +/- 0.78 0.019% * 0.1917% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HN ILE 119 14.95 +/- 0.76 0.018% * 0.1431% (0.17 0.02 0.02) = 0.000% QD1 LEU 80 - HN ILE 119 19.54 +/- 1.73 0.004% * 0.1220% (0.14 0.02 0.02) = 0.000% QD2 LEU 80 - HN ILE 119 19.00 +/- 0.77 0.004% * 0.0538% (0.06 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1172 (8.16, 7.92, 121.27 ppm): 10 chemical-shift based assignments, quality = 0.286, support = 5.22, residual support = 37.3: HN THR 118 - HN ILE 119 2.64 +/- 0.11 95.717% * 53.5782% (0.28 5.32 38.11) = 96.678% kept HN GLN 116 - HN ILE 119 4.51 +/- 0.22 3.975% * 44.3034% (0.53 2.32 13.90) = 3.319% kept HN GLU- 114 - HN ILE 119 7.39 +/- 0.30 0.209% * 0.6858% (0.95 0.02 0.02) = 0.003% HN PHE 60 - HN ILE 119 8.89 +/- 0.52 0.078% * 0.0981% (0.14 0.02 0.02) = 0.000% HN LEU 71 - HN ILE 119 13.99 +/- 0.67 0.005% * 0.6858% (0.95 0.02 0.02) = 0.000% HN LEU 71 - HN CYS 21 12.67 +/- 0.27 0.008% * 0.2167% (0.30 0.02 0.02) = 0.000% HN PHE 60 - HN CYS 21 12.72 +/- 0.55 0.008% * 0.0310% (0.04 0.02 0.02) = 0.000% HN GLU- 114 - HN CYS 21 22.37 +/- 0.48 0.000% * 0.2167% (0.30 0.02 0.02) = 0.000% HN GLN 116 - HN CYS 21 20.77 +/- 0.47 0.000% * 0.1205% (0.17 0.02 0.02) = 0.000% HN THR 118 - HN CYS 21 20.81 +/- 0.44 0.000% * 0.0637% (0.09 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1173 (7.23, 7.92, 121.27 ppm): 8 chemical-shift based assignments, quality = 0.344, support = 2.7, residual support = 15.0: QE PHE 59 - HN ILE 119 2.95 +/- 0.67 93.933% * 24.4249% (0.22 2.85 16.18) = 84.380% kept HN HIS 122 - HN ILE 119 5.23 +/- 0.18 5.762% * 73.6917% (1.00 1.92 8.35) = 15.616% kept HN PHE 59 - HN ILE 119 8.65 +/- 0.34 0.239% * 0.4363% (0.57 0.02 16.18) = 0.004% HH2 TRP 87 - HN CYS 21 13.70 +/- 0.55 0.016% * 0.2430% (0.32 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 119 17.72 +/- 0.68 0.003% * 0.7690% (1.00 0.02 0.02) = 0.000% QE PHE 59 - HN CYS 21 13.12 +/- 1.90 0.037% * 0.0542% (0.07 0.02 0.02) = 0.000% HN PHE 59 - HN CYS 21 15.31 +/- 0.55 0.008% * 0.1379% (0.18 0.02 0.02) = 0.000% HN HIS 122 - HN CYS 21 20.38 +/- 0.59 0.002% * 0.2430% (0.32 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1174 (8.71, 7.93, 121.01 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 2.86, residual support = 15.9: HN ALA 20 - HN CYS 21 4.25 +/- 0.07 99.992% * 99.7794% (0.95 2.86 15.90) = 100.000% kept HN ALA 20 - HN ILE 119 20.59 +/- 0.58 0.008% * 0.2206% (0.30 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.03 A, kept. Peak 1175 (7.42, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 49.3: T HN ALA 120 - HN ILE 119 2.68 +/- 0.07 97.377% * 99.4047% (1.00 10.00 5.91 49.31) = 99.998% kept HE21 GLN 116 - HN ILE 119 5.22 +/- 0.71 2.546% * 0.0796% (0.80 1.00 0.02 13.90) = 0.002% HN ALA 57 - HN ILE 119 11.18 +/- 1.27 0.026% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HN ALA 124 - HN ILE 119 10.85 +/- 0.23 0.022% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% T HN ALA 120 - HN CYS 21 21.36 +/- 0.63 0.000% * 0.3141% (0.32 10.00 0.02 0.02) = 0.000% HE21 GLN 17 - HN CYS 21 12.26 +/- 2.31 0.021% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HN ALA 57 - HN CYS 21 14.69 +/- 0.68 0.004% * 0.0228% (0.23 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HN CYS 21 16.86 +/- 2.29 0.002% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HE21 GLN 90 - HN ILE 119 21.84 +/- 2.99 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HE21 GLN 116 - HN CYS 21 22.28 +/- 1.04 0.000% * 0.0252% (0.25 1.00 0.02 0.02) = 0.000% HE21 GLN 17 - HN ILE 119 21.01 +/- 0.78 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HN ALA 124 - HN CYS 21 24.34 +/- 0.93 0.000% * 0.0078% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 1176 (3.87, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.25, residual support = 38.1: HB THR 118 - HN ILE 119 3.37 +/- 0.23 99.864% * 98.0298% (0.98 5.25 38.11) = 100.000% kept QB SER 13 - HN CYS 21 15.06 +/- 2.24 0.050% * 0.0874% (0.23 0.02 0.02) = 0.000% HA ILE 89 - HN ILE 119 16.72 +/- 0.56 0.007% * 0.3416% (0.90 0.02 0.02) = 0.000% HA ILE 89 - HN CYS 21 14.78 +/- 0.56 0.015% * 0.1079% (0.28 0.02 0.02) = 0.000% HB3 SER 82 - HN CYS 21 13.23 +/- 0.74 0.030% * 0.0495% (0.13 0.02 0.02) = 0.000% HB THR 39 - HN CYS 21 14.86 +/- 0.48 0.015% * 0.0920% (0.24 0.02 0.02) = 0.000% HB THR 39 - HN ILE 119 18.00 +/- 0.60 0.005% * 0.2911% (0.76 0.02 0.02) = 0.000% HB3 SER 37 - HN CYS 21 16.86 +/- 0.47 0.007% * 0.1079% (0.28 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 119 21.31 +/- 0.68 0.002% * 0.3416% (0.90 0.02 0.02) = 0.000% HB THR 118 - HN CYS 21 19.42 +/- 0.46 0.003% * 0.1180% (0.31 0.02 0.02) = 0.000% QB SER 13 - HN ILE 119 24.39 +/- 1.44 0.001% * 0.2766% (0.73 0.02 0.02) = 0.000% HB3 SER 82 - HN ILE 119 25.41 +/- 0.55 0.001% * 0.1566% (0.41 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.16 A, kept. Peak 1178 (2.26, 7.92, 121.27 ppm): 20 chemical-shift based assignments, quality = 0.897, support = 7.61, residual support = 248.3: HG12 ILE 119 - HN ILE 119 3.28 +/- 0.23 96.990% * 97.6625% (0.90 7.61 248.34) = 99.998% kept HB2 ASP- 105 - HN ILE 119 6.51 +/- 0.22 1.728% * 0.0387% (0.14 0.02 0.02) = 0.001% HB2 ASP- 44 - HN CYS 21 7.77 +/- 0.44 0.614% * 0.0811% (0.28 0.02 0.02) = 0.001% HB3 PHE 72 - HN CYS 21 8.90 +/- 0.46 0.272% * 0.0873% (0.30 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ILE 119 11.88 +/- 0.74 0.048% * 0.2567% (0.90 0.02 0.02) = 0.000% HB3 PHE 72 - HN ILE 119 13.22 +/- 1.00 0.025% * 0.2762% (0.97 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 21 11.53 +/- 1.40 0.075% * 0.0835% (0.29 0.02 0.02) = 0.000% HB2 GLU- 29 - HN CYS 21 10.20 +/- 0.64 0.121% * 0.0476% (0.17 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 21 11.74 +/- 1.42 0.065% * 0.0724% (0.25 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 21 13.64 +/- 1.92 0.026% * 0.0896% (0.31 0.02 0.02) = 0.000% QG GLN 90 - HN ILE 119 18.35 +/- 1.57 0.004% * 0.2837% (0.99 0.02 0.02) = 0.000% QG GLU- 15 - HN ILE 119 18.68 +/- 1.26 0.003% * 0.2292% (0.80 0.02 0.02) = 0.000% HG12 ILE 119 - HN CYS 21 16.60 +/- 0.61 0.006% * 0.0811% (0.28 0.02 0.02) = 0.000% HG3 MET 92 - HN ILE 119 17.89 +/- 1.03 0.004% * 0.1177% (0.41 0.02 0.02) = 0.000% QG GLU- 14 - HN ILE 119 22.02 +/- 0.84 0.001% * 0.2642% (0.92 0.02 0.02) = 0.000% QB MET 11 - HN CYS 21 18.57 +/- 3.28 0.008% * 0.0309% (0.11 0.02 0.02) = 0.000% HG3 MET 92 - HN CYS 21 17.49 +/- 1.72 0.006% * 0.0372% (0.13 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ILE 119 25.23 +/- 0.81 0.000% * 0.1506% (0.53 0.02 0.02) = 0.000% HB2 ASP- 105 - HN CYS 21 19.10 +/- 0.39 0.003% * 0.0122% (0.04 0.02 0.02) = 0.000% QB MET 11 - HN ILE 119 28.26 +/- 2.16 0.000% * 0.0976% (0.34 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.21 A, kept. Peak 1179 (2.04, 7.92, 121.27 ppm): 24 chemical-shift based assignments, quality = 0.923, support = 7.54, residual support = 248.3: O HB ILE 119 - HN ILE 119 2.02 +/- 0.04 99.913% * 97.4826% (0.92 7.54 248.34) = 100.000% kept HG3 GLN 30 - HN CYS 21 7.75 +/- 0.59 0.036% * 0.0877% (0.31 0.02 0.02) = 0.000% HB2 GLN 30 - HN CYS 21 8.31 +/- 0.59 0.023% * 0.0817% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 119 9.33 +/- 0.45 0.011% * 0.1151% (0.41 0.02 0.02) = 0.000% HB VAL 108 - HN ILE 119 11.80 +/- 0.26 0.003% * 0.2033% (0.73 0.02 0.02) = 0.000% HB2 GLN 17 - HN CYS 21 10.58 +/- 0.32 0.005% * 0.0302% (0.11 0.02 0.02) = 0.000% HB2 PRO 93 - HN ILE 119 13.31 +/- 0.71 0.001% * 0.0955% (0.34 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 119 16.45 +/- 1.64 0.000% * 0.2033% (0.73 0.02 0.02) = 0.000% QB GLU- 15 - HN CYS 21 12.62 +/- 0.47 0.002% * 0.0302% (0.11 0.02 0.02) = 0.000% HB2 PRO 93 - HN CYS 21 13.17 +/- 1.17 0.002% * 0.0302% (0.11 0.02 0.02) = 0.000% HB3 GLU- 25 - HN CYS 21 11.78 +/- 0.27 0.003% * 0.0175% (0.06 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ILE 119 17.54 +/- 0.85 0.000% * 0.1811% (0.65 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ILE 119 19.45 +/- 0.71 0.000% * 0.2702% (0.97 0.02 0.02) = 0.000% HB2 GLN 30 - HN ILE 119 19.76 +/- 0.87 0.000% * 0.2584% (0.92 0.02 0.02) = 0.000% HG3 GLN 30 - HN ILE 119 21.67 +/- 0.76 0.000% * 0.2775% (0.99 0.02 0.02) = 0.000% HB VAL 108 - HN CYS 21 17.28 +/- 1.11 0.000% * 0.0642% (0.23 0.02 0.02) = 0.000% HB2 GLN 17 - HN ILE 119 18.43 +/- 0.72 0.000% * 0.0955% (0.34 0.02 0.02) = 0.000% QB GLU- 15 - HN ILE 119 18.76 +/- 0.93 0.000% * 0.0955% (0.34 0.02 0.02) = 0.000% HB3 PRO 68 - HN CYS 21 18.16 +/- 1.66 0.000% * 0.0642% (0.23 0.02 0.02) = 0.000% HB ILE 119 - HN CYS 21 18.87 +/- 0.70 0.000% * 0.0817% (0.29 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN CYS 21 18.57 +/- 1.37 0.000% * 0.0572% (0.20 0.02 0.02) = 0.000% HB3 GLU- 100 - HN CYS 21 20.10 +/- 1.17 0.000% * 0.0854% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN CYS 21 22.43 +/- 0.45 0.000% * 0.0364% (0.13 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 119 28.42 +/- 0.58 0.000% * 0.0554% (0.20 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 1180 (1.12, 7.92, 121.27 ppm): 14 chemical-shift based assignments, quality = 0.741, support = 5.76, residual support = 173.7: HG13 ILE 119 - HN ILE 119 4.21 +/- 0.14 15.368% * 84.8980% (0.99 6.96 248.34) = 68.676% kept QB ALA 20 - HN CYS 21 3.53 +/- 0.02 43.717% * 8.6272% (0.19 3.66 15.90) = 19.852% kept QG1 VAL 107 - HN ILE 119 3.60 +/- 0.20 39.797% * 5.4746% (0.20 2.25 0.26) = 11.468% kept HG2 LYS+ 121 - HN ILE 119 7.18 +/- 0.35 0.658% * 0.0614% (0.25 0.02 1.19) = 0.002% HD3 LYS+ 112 - HN ILE 119 8.89 +/- 0.81 0.204% * 0.1494% (0.61 0.02 0.02) = 0.002% QG1 VAL 24 - HN CYS 21 8.72 +/- 0.73 0.220% * 0.0379% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 12.89 +/- 0.43 0.019% * 0.0776% (0.32 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 17.44 +/- 0.55 0.003% * 0.1494% (0.61 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 20.03 +/- 0.51 0.001% * 0.2457% (1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 16.69 +/- 0.83 0.004% * 0.0771% (0.31 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 20.99 +/- 1.33 0.001% * 0.1199% (0.49 0.02 0.02) = 0.000% QG1 VAL 107 - HN CYS 21 15.21 +/- 0.35 0.007% * 0.0154% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 22.01 +/- 0.73 0.001% * 0.0472% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 23.12 +/- 1.12 0.001% * 0.0194% (0.08 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1181 (0.99, 7.92, 121.27 ppm): 14 chemical-shift based assignments, quality = 0.478, support = 0.0197, residual support = 3.65: HG3 LYS+ 74 - HN CYS 21 5.89 +/- 0.37 42.779% * 3.7747% (0.23 0.02 8.55) = 31.251% kept HB VAL 75 - HN CYS 21 5.99 +/- 0.36 38.869% * 3.9726% (0.24 0.02 3.24) = 29.884% kept QD1 LEU 67 - HN ILE 119 8.81 +/- 2.47 8.824% * 15.1858% (0.92 0.02 0.02) = 25.932% kept QD2 LEU 40 - HN ILE 119 9.63 +/- 0.50 2.293% * 15.5616% (0.95 0.02 0.02) = 6.905% kept QG2 ILE 103 - HN ILE 119 10.60 +/- 0.33 1.267% * 13.7407% (0.84 0.02 0.02) = 3.370% kept QD2 LEU 71 - HN CYS 21 8.75 +/- 0.44 4.054% * 1.2962% (0.08 0.02 0.02) = 1.017% kept QD1 LEU 67 - HN CYS 21 13.21 +/- 1.25 0.443% * 4.7985% (0.29 0.02 0.02) = 0.411% QD1 ILE 103 - HN ILE 119 12.49 +/- 0.94 0.536% * 2.8810% (0.18 0.02 0.02) = 0.299% QD2 LEU 40 - HN CYS 21 13.63 +/- 0.62 0.287% * 4.9173% (0.30 0.02 0.02) = 0.273% HB VAL 75 - HN ILE 119 16.75 +/- 0.66 0.081% * 12.5720% (0.76 0.02 0.02) = 0.197% HG3 LYS+ 74 - HN ILE 119 16.74 +/- 0.73 0.084% * 11.9456% (0.73 0.02 0.02) = 0.193% QD2 LEU 71 - HN ILE 119 14.83 +/- 0.52 0.168% * 4.1020% (0.25 0.02 0.02) = 0.133% QG2 ILE 103 - HN CYS 21 15.68 +/- 0.39 0.118% * 4.3419% (0.26 0.02 0.02) = 0.099% QD1 ILE 103 - HN CYS 21 14.43 +/- 0.54 0.197% * 0.9104% (0.06 0.02 0.02) = 0.035% Distance limit 3.41 A violated in 20 structures by 1.68 A, eliminated. Peak unassigned. Peak 1182 (0.21, 7.92, 121.27 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 6.45, residual support = 38.1: QG2 THR 118 - HN ILE 119 2.58 +/- 0.23 99.996% * 99.9021% (0.57 6.45 38.11) = 100.000% kept QG2 THR 118 - HN CYS 21 14.53 +/- 0.41 0.004% * 0.0979% (0.18 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1183 (1.46, 7.92, 121.27 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 3.48, residual support = 46.1: QB ALA 120 - HN ILE 119 4.20 +/- 0.07 64.932% * 70.1242% (0.80 3.70 49.31) = 93.083% kept HB3 LEU 115 - HN ILE 119 5.53 +/- 0.50 13.364% * 11.9420% (0.95 0.53 2.85) = 3.263% kept HG LEU 115 - HN ILE 119 5.80 +/- 0.93 14.029% * 10.7145% (0.80 0.57 2.85) = 3.073% kept HG LEU 73 - HN CYS 21 6.21 +/- 0.28 6.445% * 4.3695% (0.15 1.20 5.24) = 0.576% HG LEU 67 - HN ILE 119 12.26 +/- 2.81 0.202% * 0.4691% (0.99 0.02 0.02) = 0.002% HG LEU 40 - HN ILE 119 11.49 +/- 0.62 0.164% * 0.4477% (0.95 0.02 0.02) = 0.002% QG LYS+ 66 - HN ILE 119 9.70 +/- 0.83 0.467% * 0.1461% (0.31 0.02 0.02) = 0.001% HB3 LEU 40 - HN ILE 119 12.57 +/- 0.71 0.097% * 0.2680% (0.57 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 119 12.35 +/- 1.66 0.128% * 0.0829% (0.18 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 16.30 +/- 0.54 0.019% * 0.2304% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 18.35 +/- 1.37 0.011% * 0.2871% (0.61 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 16.21 +/- 1.22 0.021% * 0.1415% (0.30 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 16.85 +/- 1.52 0.019% * 0.1482% (0.31 0.02 0.02) = 0.000% HB3 LEU 40 - HN CYS 21 15.79 +/- 1.00 0.025% * 0.0847% (0.18 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 17.36 +/- 0.84 0.013% * 0.1415% (0.30 0.02 0.02) = 0.000% HG LEU 115 - HN CYS 21 18.69 +/- 1.35 0.010% * 0.1198% (0.25 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 16.86 +/- 0.70 0.016% * 0.0462% (0.10 0.02 0.02) = 0.000% QB ALA 120 - HN CYS 21 19.84 +/- 0.55 0.006% * 0.1198% (0.25 0.02 0.02) = 0.000% HB3 LEU 67 - HN CYS 21 15.67 +/- 1.07 0.027% * 0.0262% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 21.85 +/- 0.78 0.003% * 0.0907% (0.19 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.18 A, kept. Peak 1184 (0.13, 7.93, 121.01 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 1.99, residual support = 3.24: QG2 VAL 75 - HN CYS 21 3.73 +/- 0.37 98.528% * 98.4501% (1.00 1.99 3.24) = 99.993% kept QG2 VAL 42 - HN CYS 21 10.54 +/- 0.91 0.351% * 0.9398% (0.95 0.02 0.02) = 0.003% QG2 VAL 42 - HN ILE 119 8.13 +/- 0.71 1.092% * 0.2970% (0.30 0.02 0.02) = 0.003% QG2 VAL 75 - HN ILE 119 14.91 +/- 0.55 0.029% * 0.3132% (0.32 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1185 (1.15, 8.71, 131.46 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 3.6, residual support = 14.8: O QB ALA 20 - HN ALA 20 2.17 +/- 0.11 99.998% * 98.0487% (0.84 3.60 14.84) = 100.000% kept QG2 VAL 107 - HN ALA 20 16.06 +/- 0.46 0.001% * 0.5848% (0.90 0.02 0.02) = 0.000% HB3 LEU 31 - HN ALA 20 15.24 +/- 0.52 0.001% * 0.2012% (0.31 0.02 0.02) = 0.000% HG13 ILE 119 - HN ALA 20 17.23 +/- 0.72 0.000% * 0.2224% (0.34 0.02 0.02) = 0.000% HG13 ILE 103 - HN ALA 20 19.53 +/- 0.42 0.000% * 0.2923% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN ALA 20 24.44 +/- 1.18 0.000% * 0.6506% (1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1186 (0.69, 8.71, 131.46 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 2.03, residual support = 19.7: QG2 ILE 19 - HN ALA 20 2.45 +/- 0.31 99.997% * 99.5560% (0.99 2.03 19.70) = 100.000% kept QD1 LEU 98 - HN ALA 20 14.82 +/- 0.54 0.003% * 0.4440% (0.45 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1187 (2.00, 8.93, 131.32 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 5.05, residual support = 127.9: O HB ILE 19 - HN ILE 19 2.30 +/- 0.11 99.533% * 97.6823% (0.97 5.05 127.93) = 99.999% kept HB2 GLN 17 - HN ILE 19 5.81 +/- 0.22 0.403% * 0.2912% (0.73 0.02 0.02) = 0.001% QB GLU- 15 - HN ILE 19 8.19 +/- 0.42 0.052% * 0.2912% (0.73 0.02 0.02) = 0.000% HG2 PRO 68 - HN ILE 19 13.43 +/- 0.81 0.003% * 0.3702% (0.92 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 19 12.53 +/- 1.79 0.006% * 0.1368% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 19 15.64 +/- 0.56 0.001% * 0.3597% (0.90 0.02 0.02) = 0.000% QB GLU- 114 - HN ILE 19 18.68 +/- 0.81 0.000% * 0.3975% (0.99 0.02 0.02) = 0.000% HG3 PRO 58 - HN ILE 19 15.66 +/- 0.62 0.001% * 0.1115% (0.28 0.02 0.02) = 0.000% HB2 LEU 115 - HN ILE 19 17.16 +/- 0.86 0.001% * 0.1000% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 19 21.99 +/- 0.62 0.000% * 0.2594% (0.65 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1188 (1.43, 8.93, 131.32 ppm): 14 chemical-shift based assignments, quality = 0.731, support = 5.06, residual support = 119.3: HG12 ILE 19 - HN ILE 19 3.89 +/- 0.25 67.745% * 79.7103% (0.73 5.36 127.93) = 93.002% kept HG LEU 73 - HN ILE 19 4.80 +/- 0.48 23.126% * 17.5225% (0.80 1.07 4.72) = 6.979% kept HB3 LYS+ 74 - HN ILE 19 5.76 +/- 0.44 7.416% * 0.0717% (0.18 0.02 8.47) = 0.009% QB ALA 61 - HN ILE 19 7.94 +/- 0.49 0.980% * 0.3953% (0.97 0.02 0.02) = 0.007% HB3 LEU 67 - HN ILE 19 10.50 +/- 1.35 0.273% * 0.4096% (1.00 0.02 0.02) = 0.002% QG LYS+ 66 - HN ILE 19 12.42 +/- 0.78 0.069% * 0.3875% (0.95 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 19 12.53 +/- 0.86 0.069% * 0.3421% (0.84 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 19 11.73 +/- 1.83 0.187% * 0.0912% (0.22 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 19 13.16 +/- 1.08 0.052% * 0.1264% (0.31 0.02 0.02) = 0.000% QB ALA 110 - HN ILE 19 15.40 +/- 0.67 0.018% * 0.3280% (0.80 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 19 13.69 +/- 0.87 0.040% * 0.1264% (0.31 0.02 0.02) = 0.000% HB3 LEU 115 - HN ILE 19 16.01 +/- 1.14 0.016% * 0.1264% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 19 21.17 +/- 0.99 0.003% * 0.2814% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ILE 19 19.50 +/- 1.95 0.005% * 0.0811% (0.20 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.10 A, kept. Peak 1189 (1.24, 8.93, 131.32 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.05, residual support = 127.9: HG13 ILE 19 - HN ILE 19 3.58 +/- 0.27 95.661% * 97.6651% (0.97 5.05 127.93) = 99.983% kept HG LEU 71 - HN ILE 19 7.24 +/- 1.05 2.224% * 0.3931% (0.98 0.02 0.02) = 0.009% HG2 LYS+ 74 - HN ILE 19 7.56 +/- 0.69 1.357% * 0.3974% (0.99 0.02 8.47) = 0.006% QG2 THR 39 - HN ILE 19 9.26 +/- 0.55 0.354% * 0.2754% (0.69 0.02 0.02) = 0.001% QB ALA 34 - HN ILE 19 9.73 +/- 0.39 0.257% * 0.0543% (0.14 0.02 0.02) = 0.000% QG2 ILE 56 - HN ILE 19 11.38 +/- 1.05 0.114% * 0.1000% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 19 17.21 +/- 1.20 0.009% * 0.4001% (1.00 0.02 0.02) = 0.000% QB ALA 91 - HN ILE 19 17.43 +/- 0.60 0.008% * 0.2754% (0.69 0.02 0.02) = 0.000% HG12 ILE 89 - HN ILE 19 16.59 +/- 0.29 0.010% * 0.1505% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 19 19.20 +/- 0.59 0.004% * 0.1649% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 19 22.32 +/- 0.67 0.002% * 0.1238% (0.31 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.02 A, kept. Peak 1190 (0.84, 8.93, 131.32 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 4.5, residual support = 19.6: QG1 VAL 18 - HN ILE 19 2.54 +/- 0.37 98.291% * 96.1269% (0.34 4.51 19.62) = 99.985% kept QD1 LEU 71 - HN ILE 19 5.82 +/- 1.21 1.651% * 0.8594% (0.69 0.02 0.02) = 0.015% QG1 VAL 70 - HN ILE 19 9.63 +/- 0.81 0.046% * 0.5609% (0.45 0.02 0.02) = 0.000% QD1 LEU 123 - HN ILE 19 13.67 +/- 1.05 0.007% * 0.8594% (0.69 0.02 0.02) = 0.000% QD2 LEU 123 - HN ILE 19 14.98 +/- 1.00 0.004% * 0.3861% (0.31 0.02 0.02) = 0.000% HB3 LEU 104 - HN ILE 19 18.13 +/- 0.30 0.001% * 1.2074% (0.97 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1191 (0.75, 8.93, 131.32 ppm): 8 chemical-shift based assignments, quality = 0.682, support = 4.64, residual support = 83.9: QD1 ILE 19 - HN ILE 19 3.42 +/- 1.16 46.866% * 35.5702% (0.57 4.87 127.93) = 60.166% kept QG2 VAL 18 - HN ILE 19 4.02 +/- 0.21 15.957% * 59.2123% (0.97 4.76 19.62) = 34.102% kept QD2 LEU 73 - HN ILE 19 3.75 +/- 1.07 36.874% * 4.3055% (0.22 1.50 4.72) = 5.730% kept QG1 VAL 43 - HN ILE 19 8.44 +/- 0.53 0.133% * 0.2556% (0.99 0.02 0.02) = 0.001% QG2 THR 46 - HN ILE 19 9.28 +/- 0.55 0.110% * 0.2312% (0.90 0.02 0.02) = 0.001% QG1 VAL 41 - HN ILE 19 10.90 +/- 0.38 0.031% * 0.2312% (0.90 0.02 0.02) = 0.000% HG LEU 31 - HN ILE 19 11.43 +/- 0.48 0.026% * 0.0880% (0.34 0.02 0.02) = 0.000% QD2 LEU 104 - HN ILE 19 16.02 +/- 0.37 0.003% * 0.1060% (0.41 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.03 A, kept. Peak 1192 (1.43, 8.71, 131.46 ppm): 14 chemical-shift based assignments, quality = 0.666, support = 4.09, residual support = 18.5: HG12 ILE 19 - HN ALA 20 5.12 +/- 0.25 37.588% * 87.8263% (0.73 4.41 19.70) = 89.119% kept HB3 LYS+ 74 - HN ALA 20 4.75 +/- 0.37 57.411% * 6.9124% (0.18 1.44 8.68) = 10.713% kept HG LEU 73 - HN ALA 20 7.65 +/- 0.30 3.308% * 1.6529% (0.80 0.08 0.02) = 0.148% QB ALA 61 - HN ALA 20 9.64 +/- 0.54 0.862% * 0.5292% (0.97 0.02 0.02) = 0.012% HG LEU 80 - HN ALA 20 11.18 +/- 1.09 0.389% * 0.4580% (0.84 0.02 0.02) = 0.005% HB3 LEU 67 - HN ALA 20 14.83 +/- 1.53 0.075% * 0.5484% (1.00 0.02 0.02) = 0.001% HB2 LEU 80 - HN ALA 20 12.58 +/- 0.91 0.174% * 0.1692% (0.31 0.02 0.02) = 0.001% QG LYS+ 66 - HN ALA 20 15.77 +/- 0.77 0.045% * 0.5187% (0.95 0.02 0.02) = 0.001% QB ALA 110 - HN ALA 20 16.43 +/- 0.64 0.034% * 0.4391% (0.80 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 20 15.96 +/- 2.05 0.063% * 0.1221% (0.22 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 20 17.34 +/- 1.09 0.026% * 0.1692% (0.31 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 20 18.75 +/- 0.98 0.016% * 0.1692% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 20 24.38 +/- 0.85 0.003% * 0.3767% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 20 23.47 +/- 1.87 0.004% * 0.1085% (0.20 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.01 A, kept. Peak 1193 (1.43, 7.93, 121.01 ppm): 28 chemical-shift based assignments, quality = 0.244, support = 2.69, residual support = 7.88: HB3 LYS+ 74 - HN CYS 21 3.69 +/- 0.33 78.721% * 16.9801% (0.18 2.90 8.55) = 87.159% kept HG LEU 73 - HN CYS 21 6.21 +/- 0.28 3.884% * 32.1002% (0.80 1.20 5.24) = 8.129% kept HG12 ILE 19 - HN CYS 21 7.37 +/- 0.09 1.308% * 43.1042% (0.73 1.78 0.02) = 3.676% kept HB3 LEU 115 - HN ILE 119 5.53 +/- 0.50 8.063% * 1.7374% (0.10 0.53 2.85) = 0.913% HG LEU 80 - HN CYS 21 7.24 +/- 1.07 2.338% * 0.5579% (0.84 0.02 0.02) = 0.085% HD3 LYS+ 121 - HN ILE 119 6.42 +/- 0.67 3.780% * 0.0418% (0.06 0.02 1.19) = 0.010% HB2 LEU 80 - HN CYS 21 8.49 +/- 0.95 0.755% * 0.2062% (0.31 0.02 0.02) = 0.010% QB ALA 61 - HN CYS 21 10.67 +/- 0.59 0.146% * 0.6446% (0.97 0.02 0.02) = 0.006% QG LYS+ 66 - HN ILE 119 9.70 +/- 0.83 0.297% * 0.1996% (0.30 0.02 0.02) = 0.004% QB ALA 61 - HN ILE 119 10.78 +/- 0.28 0.134% * 0.2037% (0.30 0.02 0.02) = 0.002% QB ALA 110 - HN ILE 119 10.44 +/- 0.34 0.161% * 0.1690% (0.25 0.02 0.02) = 0.002% HB3 LEU 67 - HN ILE 119 12.35 +/- 1.66 0.083% * 0.2111% (0.32 0.02 0.02) = 0.001% QB ALA 110 - HN CYS 21 14.85 +/- 0.53 0.020% * 0.5348% (0.80 0.02 0.02) = 0.001% HB3 LEU 67 - HN CYS 21 15.67 +/- 1.07 0.016% * 0.6679% (1.00 0.02 0.02) = 0.001% HG LEU 40 - HN ILE 119 11.49 +/- 0.62 0.100% * 0.0651% (0.10 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 16.86 +/- 0.70 0.010% * 0.6318% (0.95 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 119 12.26 +/- 2.81 0.116% * 0.0470% (0.07 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 16.21 +/- 1.22 0.013% * 0.2062% (0.31 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 16.30 +/- 0.54 0.011% * 0.1690% (0.25 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 16.85 +/- 1.52 0.012% * 0.1487% (0.22 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 17.36 +/- 0.84 0.008% * 0.2062% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 21.85 +/- 0.78 0.002% * 0.4588% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 18.35 +/- 1.37 0.006% * 0.1450% (0.22 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 119 20.21 +/- 0.67 0.003% * 0.1533% (0.23 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 119 22.34 +/- 1.34 0.002% * 0.1763% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN CYS 21 21.93 +/- 1.73 0.002% * 0.1322% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 119 17.67 +/- 0.54 0.007% * 0.0370% (0.06 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 119 22.19 +/- 1.18 0.002% * 0.0651% (0.10 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.05 A, kept. Peak 1194 (2.19, 7.45, 112.50 ppm): 7 chemical-shift based assignments, quality = 0.485, support = 3.17, residual support = 83.7: O QG GLN 17 - HE21 GLN 17 2.19 +/- 0.07 99.997% * 97.5010% (0.48 3.17 83.71) = 100.000% kept HB VAL 70 - HE21 GLN 17 13.35 +/- 1.25 0.002% * 0.5436% (0.43 0.02 0.02) = 0.000% HB2 GLU- 25 - HE21 GLN 17 20.75 +/- 2.42 0.000% * 0.7176% (0.57 0.02 0.02) = 0.000% HG3 GLU- 29 - HE21 GLN 17 18.84 +/- 2.63 0.000% * 0.2492% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 38 - HE21 GLN 17 21.39 +/- 1.32 0.000% * 0.6508% (0.51 0.02 0.02) = 0.000% HB2 MET 96 - HE21 GLN 17 19.18 +/- 1.53 0.000% * 0.1995% (0.16 0.02 0.02) = 0.000% HB2 GLN 90 - HE21 GLN 17 27.47 +/- 2.44 0.000% * 0.1383% (0.11 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1195 (8.26, 7.69, 115.83 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 5.66, residual support = 51.2: T HN VAL 18 - HN GLN 17 4.40 +/- 0.01 99.287% * 99.9055% (0.73 10.00 5.66 51.18) = 99.999% kept HN SER 13 - HN GLN 17 10.27 +/- 0.79 0.713% * 0.0945% (0.69 1.00 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 0 structures by 0.30 A, kept. Peak 1196 (7.68, 8.27, 122.56 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 5.66, residual support = 51.2: T HN GLN 17 - HN VAL 18 4.40 +/- 0.01 99.843% * 99.7850% (0.89 10.00 5.66 51.18) = 100.000% kept HD21 ASN 69 - HN VAL 18 13.32 +/- 1.07 0.148% * 0.1079% (0.96 1.00 0.02 0.02) = 0.000% HN TRP 87 - HN VAL 18 20.97 +/- 0.52 0.009% * 0.1071% (0.96 1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.15 A, kept. Peak 1197 (8.46, 8.93, 131.32 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 3.25, residual support = 8.47: T HN LYS+ 74 - HN ILE 19 4.13 +/- 0.21 99.740% * 99.4791% (0.41 10.00 3.25 8.47) = 99.999% kept HN THR 46 - HN ILE 19 11.38 +/- 0.44 0.232% * 0.2021% (0.84 1.00 0.02 0.02) = 0.000% HN MET 92 - HN ILE 19 19.28 +/- 0.57 0.010% * 0.2335% (0.97 1.00 0.02 0.02) = 0.000% HN MET 11 - HN ILE 19 18.90 +/- 1.97 0.014% * 0.0373% (0.15 1.00 0.02 0.02) = 0.000% HN ASP- 113 - HN ILE 19 22.21 +/- 0.62 0.004% * 0.0479% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.03 A, kept. Peak 1198 (8.11, 9.21, 123.27 ppm): 4 chemical-shift based assignments, quality = 0.826, support = 2.82, residual support = 3.23: HN THR 26 - HN VAL 24 4.39 +/- 0.11 70.561% * 86.0099% (0.87 2.88 2.68) = 93.804% kept HN LEU 80 - HN VAL 24 5.22 +/- 0.68 29.395% * 13.6382% (0.20 2.00 11.61) = 6.196% kept HN ALA 34 - HN VAL 24 15.41 +/- 0.13 0.037% * 0.0933% (0.14 0.02 0.02) = 0.000% HN CYS 53 - HN VAL 24 20.77 +/- 0.57 0.006% * 0.2586% (0.38 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1199 (7.33, 9.21, 123.27 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 3.71, residual support = 17.3: HN THR 23 - HN VAL 24 4.29 +/- 0.14 96.777% * 97.9325% (0.98 3.71 17.33) = 99.991% kept HE3 TRP 27 - HN VAL 24 8.46 +/- 0.15 1.664% * 0.4113% (0.76 0.02 25.61) = 0.007% HD2 HIS 22 - HN VAL 24 8.63 +/- 0.27 1.509% * 0.1198% (0.22 0.02 0.02) = 0.002% QE PHE 95 - HN VAL 24 16.93 +/- 0.59 0.027% * 0.5335% (0.99 0.02 0.02) = 0.000% HD1 TRP 49 - HN VAL 24 18.34 +/- 0.58 0.016% * 0.1836% (0.34 0.02 0.02) = 0.000% QD PHE 55 - HN VAL 24 23.82 +/- 0.84 0.003% * 0.4496% (0.84 0.02 0.02) = 0.000% HN LEU 67 - HN VAL 24 23.70 +/- 0.46 0.003% * 0.3697% (0.69 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.02 A, kept. Peak 1200 (10.58, 10.20, 129.00 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.75, residual support = 6.24: HE1 TRP 87 - HE1 TRP 27 3.48 +/- 0.31 100.000% *100.0000% (0.53 0.75 6.24) = 100.000% kept Distance limit 3.89 A violated in 0 structures by 0.02 A, kept. Peak 1202 (8.08, 8.36, 120.50 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.93, residual support = 18.4: T HN ALA 34 - HN ASN 35 2.70 +/- 0.03 96.956% * 98.9220% (0.98 10.00 3.93 18.35) = 99.998% kept HN GLN 32 - HN ASN 35 4.81 +/- 0.10 3.043% * 0.0531% (0.53 1.00 0.02 6.78) = 0.002% T HN LEU 80 - HN ASN 35 19.95 +/- 0.37 0.001% * 0.9316% (0.92 10.00 0.02 0.02) = 0.000% HN SER 85 - HN ASN 35 20.60 +/- 0.48 0.000% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% HN CYS 53 - HN ASN 35 27.69 +/- 0.51 0.000% * 0.0733% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1203 (7.91, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.97, residual support = 19.0: T HN SER 37 - HN GLU- 36 2.41 +/- 0.08 99.999% * 99.7690% (0.98 10.00 3.97 19.01) = 100.000% kept HN CYS 21 - HN GLU- 36 17.19 +/- 0.38 0.001% * 0.0418% (0.41 1.00 0.02 0.02) = 0.000% HN ILE 89 - HN GLU- 36 22.46 +/- 0.40 0.000% * 0.1009% (0.99 1.00 0.02 0.02) = 0.000% HN ILE 119 - HN GLU- 36 23.25 +/- 0.52 0.000% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 1204 (7.88, 7.75, 114.55 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.76, residual support = 15.4: T HN LYS+ 38 - HN THR 39 2.73 +/- 0.04 99.948% * 99.8693% (1.00 10.00 4.76 15.37) = 100.000% kept HN LEU 31 - HN THR 39 9.69 +/- 0.24 0.051% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% HN ASP- 62 - HN THR 39 19.27 +/- 0.47 0.001% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HN ARG+ 54 - HN THR 39 28.59 +/- 0.75 0.000% * 0.0688% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1205 (9.33, 9.16, 125.94 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 4.0, residual support = 16.4: HN MET 96 - HN VAL 43 2.91 +/- 0.20 99.762% * 99.8546% (0.76 4.00 16.41) = 100.000% kept HN PHE 72 - HN VAL 43 8.05 +/- 0.16 0.238% * 0.1454% (0.22 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1206 (8.97, 8.78, 123.55 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.47, residual support = 7.55: HN LEU 73 - HN ASP- 44 3.48 +/- 0.29 97.717% * 98.3888% (0.38 4.47 7.55) = 99.989% kept HN VAL 42 - HN ASP- 44 6.64 +/- 0.18 2.232% * 0.4404% (0.38 0.02 0.02) = 0.010% HN LYS+ 106 - HN ASP- 44 12.42 +/- 0.19 0.051% * 1.1708% (1.00 0.02 0.02) = 0.001% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1207 (8.97, 9.16, 125.94 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 5.77, residual support = 37.3: HN VAL 42 - HN VAL 43 4.33 +/- 0.09 74.760% * 71.4192% (0.38 6.20 41.00) = 88.651% kept HN LEU 73 - HN VAL 43 5.27 +/- 0.31 24.421% * 27.9683% (0.38 2.43 8.25) = 11.340% kept HN LYS+ 106 - HN VAL 43 9.21 +/- 0.15 0.819% * 0.6125% (1.00 0.02 0.02) = 0.008% Distance limit 4.09 A violated in 0 structures by 0.06 A, kept. Peak 1208 (7.58, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.849, support = 0.02, residual support = 0.02: HN ALA 84 - HN ASP- 44 10.77 +/- 0.35 34.650% * 23.7147% (1.00 0.02 0.02) = 42.353% kept HN LEU 63 - HN ASP- 44 10.45 +/- 0.46 41.731% * 15.3753% (0.65 0.02 0.02) = 33.071% kept HN ILE 56 - HN ASP- 44 12.61 +/- 0.58 13.624% * 18.1638% (0.76 0.02 0.02) = 12.755% kept HN LYS+ 111 - HN ASP- 44 13.64 +/- 0.44 8.354% * 23.7147% (1.00 0.02 0.02) = 10.211% kept HE21 GLN 32 - HN ASP- 44 18.18 +/- 1.26 1.641% * 19.0315% (0.80 0.02 0.02) = 1.610% kept Distance limit 4.07 A violated in 20 structures by 4.92 A, eliminated. Peak unassigned. Peak 1209 (7.26, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.451, support = 0.709, residual support = 1.85: QD PHE 60 - HN ASP- 44 4.70 +/- 0.20 88.287% * 55.9259% (0.41 0.75 2.01) = 92.239% kept QE PHE 59 - HN ASP- 44 7.56 +/- 2.03 10.827% * 38.2073% (0.92 0.23 0.02) = 7.728% kept HN PHE 59 - HN ASP- 44 11.08 +/- 0.30 0.514% * 2.0538% (0.57 0.02 0.02) = 0.020% HN LYS+ 66 - HN ASP- 44 13.21 +/- 0.40 0.182% * 3.2534% (0.90 0.02 0.02) = 0.011% HN LYS+ 81 - HN ASP- 44 13.16 +/- 0.37 0.190% * 0.5597% (0.15 0.02 0.02) = 0.002% Distance limit 4.35 A violated in 1 structures by 0.27 A, kept. Peak 1210 (7.68, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.661, support = 0.02, residual support = 0.02: HN GLN 17 - HN ASP- 62 10.83 +/- 0.41 79.376% * 29.1578% (0.63 0.02 0.02) = 75.749% kept HD21 ASN 69 - HN ASP- 62 13.90 +/- 0.90 19.146% * 36.0114% (0.77 0.02 0.02) = 22.565% kept HN TRP 87 - HN ASP- 62 21.09 +/- 0.31 1.479% * 34.8308% (0.75 0.02 0.02) = 1.686% kept Distance limit 3.29 A violated in 20 structures by 7.12 A, eliminated. Peak unassigned. Peak 1211 (7.57, 7.86, 120.86 ppm): 5 chemical-shift based assignments, quality = 0.324, support = 5.86, residual support = 42.5: T HN LEU 63 - HN ASP- 62 2.49 +/- 0.08 99.967% * 98.0197% (0.32 10.00 5.86 42.49) = 100.000% kept T HN ILE 56 - HN ASP- 62 9.93 +/- 0.62 0.028% * 1.2712% (0.42 10.00 0.02 0.02) = 0.000% HN LYS+ 111 - HN ASP- 62 13.23 +/- 0.56 0.005% * 0.2265% (0.75 1.00 0.02 0.02) = 0.000% HN ALA 84 - HN ASP- 62 21.28 +/- 0.36 0.000% * 0.2265% (0.75 1.00 0.02 0.02) = 0.000% HE21 GLN 32 - HN ASP- 62 26.13 +/- 0.99 0.000% * 0.2560% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1212 (8.75, 8.95, 120.59 ppm): 2 chemical-shift based assignments, quality = 0.925, support = 0.02, residual support = 0.02: HN PHE 45 - HN LEU 73 7.68 +/- 0.30 98.105% * 48.0011% (0.92 0.02 0.02) = 97.951% kept HN ALA 110 - HN LEU 73 14.88 +/- 0.44 1.895% * 51.9989% (1.00 0.02 0.02) = 2.049% kept Distance limit 3.84 A violated in 20 structures by 3.81 A, eliminated. Peak unassigned. Peak 1213 (8.51, 9.10, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.455, support = 3.71, residual support = 18.0: HN VAL 75 - HN ASP- 76 4.35 +/- 0.09 66.242% * 43.5654% (0.28 4.64 26.52) = 60.450% kept HN ASP- 78 - HN ASP- 76 4.88 +/- 0.16 33.750% * 55.9437% (0.73 2.28 4.86) = 39.550% kept HN LYS+ 112 - HN ASP- 76 20.45 +/- 0.53 0.006% * 0.3030% (0.45 0.02 0.02) = 0.000% HN MET 11 - HN ASP- 76 26.54 +/- 3.78 0.002% * 0.1879% (0.28 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1214 (7.57, 8.49, 124.18 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 5.34, residual support = 26.5: T HN LYS+ 111 - HN LYS+ 112 4.26 +/- 0.09 96.453% * 99.6886% (0.87 10.00 5.34 26.48) = 99.998% kept HN ILE 56 - HN LYS+ 112 7.58 +/- 0.59 3.443% * 0.0559% (0.49 1.00 0.02 7.37) = 0.002% HN LEU 63 - HN LYS+ 112 13.57 +/- 0.63 0.098% * 0.0431% (0.38 1.00 0.02 0.02) = 0.000% HN ALA 84 - HN LYS+ 112 21.85 +/- 0.63 0.005% * 0.0997% (0.87 1.00 0.02 0.02) = 0.000% HE21 GLN 32 - HN LYS+ 112 33.79 +/- 1.02 0.000% * 0.1126% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 1215 (7.30, 8.17, 116.99 ppm): 5 chemical-shift based assignments, quality = 0.372, support = 0.0199, residual support = 0.0199: QD PHE 55 - HN GLN 116 7.22 +/- 0.62 84.838% * 11.5373% (0.28 0.02 0.02) = 72.594% kept QD PHE 60 - HN GLN 116 10.11 +/- 0.76 13.023% * 26.8436% (0.65 0.02 0.02) = 25.928% kept HN LYS+ 66 - HN GLN 116 13.85 +/- 0.73 1.942% * 8.2119% (0.20 0.02 0.02) = 1.183% kept HE3 TRP 27 - HN GLN 116 21.05 +/- 0.44 0.149% * 14.1544% (0.34 0.02 0.02) = 0.157% HN LYS+ 81 - HN GLN 116 25.37 +/- 0.56 0.048% * 39.2529% (0.95 0.02 0.02) = 0.139% Distance limit 4.14 A violated in 20 structures by 2.87 A, eliminated. Peak unassigned. Peak 1216 (3.69, 7.43, 118.69 ppm): 7 chemical-shift based assignments, quality = 0.782, support = 4.96, residual support = 42.1: O HA ILE 119 - HN ALA 120 3.61 +/- 0.02 78.269% * 61.1819% (0.80 5.16 49.31) = 85.288% kept HA THR 118 - HN ALA 120 4.50 +/- 0.25 21.650% * 38.1539% (0.67 3.84 0.58) = 14.712% kept HD3 PRO 58 - HN ALA 120 11.84 +/- 0.50 0.066% * 0.0541% (0.18 0.02 0.02) = 0.000% HA2 GLY 109 - HN ALA 120 15.84 +/- 0.24 0.011% * 0.1125% (0.38 0.02 0.02) = 0.000% HA ALA 84 - HN ALA 120 21.37 +/- 0.57 0.002% * 0.1660% (0.56 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 120 21.20 +/- 0.57 0.002% * 0.1125% (0.38 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 120 25.74 +/- 0.83 0.001% * 0.2191% (0.74 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 1217 (4.24, 7.43, 118.69 ppm): 5 chemical-shift based assignments, quality = 0.921, support = 1.02, residual support = 6.79: HA SER 117 - HN ALA 120 3.61 +/- 0.16 99.857% * 96.4329% (0.92 1.02 6.79) = 99.999% kept HA ASP- 62 - HN ALA 120 11.47 +/- 0.45 0.105% * 1.0001% (0.49 0.02 0.02) = 0.001% HA ALA 57 - HN ALA 120 13.77 +/- 0.78 0.036% * 0.7815% (0.38 0.02 0.02) = 0.000% HB THR 26 - HN ALA 120 27.38 +/- 0.67 0.001% * 1.4527% (0.71 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 120 22.60 +/- 0.76 0.002% * 0.3329% (0.16 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.01 A, kept. Peak 1218 (2.48, 7.41, 111.00 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 3.99, residual support = 114.3: O HG3 GLN 116 - HE21 GLN 116 3.49 +/- 0.11 99.990% * 99.1023% (0.69 3.99 114.32) = 100.000% kept HG3 MET 96 - HE21 GLN 116 17.36 +/- 1.03 0.007% * 0.1611% (0.22 0.02 0.02) = 0.000% HB3 TRP 87 - HE21 GLN 116 20.57 +/- 0.71 0.003% * 0.4390% (0.61 0.02 0.02) = 0.000% HG2 GLU- 36 - HE21 GLN 116 29.57 +/- 1.79 0.000% * 0.2975% (0.41 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1219 (1.45, 7.41, 111.00 ppm): 13 chemical-shift based assignments, quality = 0.498, support = 2.02, residual support = 37.3: QB ALA 120 - HE21 GLN 116 3.59 +/- 0.89 88.898% * 6.1533% (0.41 0.89 0.62) = 63.390% kept HG LEU 115 - HE21 GLN 116 6.59 +/- 1.17 6.478% * 27.0776% (0.41 3.91 101.00) = 20.326% kept HB3 LEU 115 - HE21 GLN 116 7.61 +/- 0.75 2.160% * 64.8371% (0.95 4.07 101.00) = 16.226% kept QG LYS+ 66 - HE21 GLN 116 8.54 +/- 1.34 1.783% * 0.2313% (0.69 0.02 0.02) = 0.048% QB ALA 61 - HE21 GLN 116 10.63 +/- 1.14 0.348% * 0.1149% (0.34 0.02 0.02) = 0.005% HG LEU 67 - HE21 GLN 116 13.42 +/- 2.93 0.087% * 0.2921% (0.87 0.02 0.02) = 0.003% HB3 LEU 67 - HE21 GLN 116 13.79 +/- 1.75 0.070% * 0.1639% (0.49 0.02 0.02) = 0.001% HG LEU 40 - HE21 GLN 116 15.26 +/- 1.08 0.024% * 0.3186% (0.95 0.02 0.02) = 0.001% QB ALA 110 - HE21 GLN 116 11.56 +/- 0.47 0.125% * 0.0590% (0.18 0.02 0.02) = 0.001% HG LEU 73 - HE21 GLN 116 19.60 +/- 1.09 0.006% * 0.2921% (0.87 0.02 0.02) = 0.000% HB3 LEU 40 - HE21 GLN 116 15.99 +/- 1.12 0.018% * 0.0750% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE21 GLN 116 23.05 +/- 1.63 0.002% * 0.3186% (0.95 0.02 0.02) = 0.000% HG LEU 80 - HE21 GLN 116 26.01 +/- 1.54 0.001% * 0.0666% (0.20 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.01 A, kept. Peak 1220 (2.02, 8.66, 115.11 ppm): 12 chemical-shift based assignments, quality = 0.465, support = 1.34, residual support = 0.712: QB GLU- 114 - HN SER 117 4.94 +/- 0.20 41.723% * 62.2664% (0.61 1.22 0.82) = 65.426% kept HB ILE 119 - HN SER 117 4.79 +/- 0.38 51.266% * 26.5491% (0.20 1.59 0.52) = 34.277% kept HB2 LYS+ 111 - HN SER 117 6.75 +/- 0.48 6.949% * 1.6853% (1.00 0.02 0.02) = 0.295% HB3 PRO 68 - HN SER 117 19.92 +/- 1.83 0.012% * 1.4108% (0.84 0.02 0.02) = 0.000% HG2 PRO 68 - HN SER 117 18.63 +/- 2.36 0.022% * 0.7573% (0.45 0.02 0.02) = 0.000% HB2 GLN 17 - HN SER 117 21.52 +/- 0.61 0.006% * 1.6853% (1.00 0.02 0.02) = 0.000% QB GLU- 15 - HN SER 117 22.08 +/- 0.93 0.005% * 1.6853% (1.00 0.02 0.02) = 0.000% HB ILE 19 - HN SER 117 22.09 +/- 0.60 0.005% * 0.8886% (0.53 0.02 0.02) = 0.000% HB3 GLU- 100 - HN SER 117 22.89 +/- 0.70 0.005% * 0.4212% (0.25 0.02 0.02) = 0.000% HG3 GLN 30 - HN SER 117 25.25 +/- 0.64 0.002% * 0.7573% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN SER 117 23.39 +/- 0.78 0.004% * 0.3343% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN SER 117 31.51 +/- 0.42 0.001% * 1.5592% (0.92 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.06 A, kept. Peak 1221 (1.46, 8.66, 115.11 ppm): 10 chemical-shift based assignments, quality = 0.859, support = 2.2, residual support = 3.48: HG LEU 115 - HN SER 117 5.38 +/- 1.01 32.130% * 33.4202% (0.84 2.40 1.74) = 38.903% kept QB ALA 120 - HN SER 117 4.67 +/- 0.29 51.867% * 18.3954% (0.84 1.32 6.79) = 34.567% kept HB3 LEU 115 - HN SER 117 5.85 +/- 0.53 15.624% * 46.8667% (0.92 3.05 1.74) = 26.528% kept QG LYS+ 66 - HN SER 117 12.05 +/- 0.83 0.196% * 0.0926% (0.28 0.02 0.02) = 0.001% HG LEU 67 - HN SER 117 15.90 +/- 2.80 0.053% * 0.3264% (0.98 0.02 0.02) = 0.001% HG LEU 40 - HN SER 117 15.26 +/- 0.62 0.046% * 0.3074% (0.92 0.02 0.02) = 0.001% HB3 LEU 40 - HN SER 117 16.42 +/- 0.67 0.030% * 0.2020% (0.61 0.02 0.02) = 0.000% HB3 LEU 67 - HN SER 117 16.06 +/- 1.55 0.037% * 0.0514% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN SER 117 21.04 +/- 1.44 0.008% * 0.1886% (0.57 0.02 0.02) = 0.000% HG LEU 73 - HN SER 117 19.81 +/- 0.43 0.009% * 0.1493% (0.45 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.03 A, kept. Peak 1222 (2.99, 9.38, 128.74 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 2.94, residual support = 18.3: HB2 PHE 97 - HN LEU 104 4.21 +/- 0.30 91.082% * 98.0816% (1.00 2.94 18.29) = 99.961% kept QE LYS+ 106 - HN LEU 104 7.34 +/- 0.99 4.753% * 0.5105% (0.76 0.02 0.02) = 0.027% QE LYS+ 99 - HN LEU 104 7.28 +/- 0.53 3.999% * 0.2507% (0.38 0.02 19.00) = 0.011% HB3 PHE 60 - HN LEU 104 14.57 +/- 0.84 0.065% * 0.3782% (0.57 0.02 0.02) = 0.000% HB3 TRP 27 - HN LEU 104 15.83 +/- 0.50 0.034% * 0.6620% (0.99 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 104 14.23 +/- 0.68 0.068% * 0.1170% (0.18 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.02 A, kept. Peak 1223 (1.83, 9.38, 128.74 ppm): 9 chemical-shift based assignments, quality = 0.924, support = 5.4, residual support = 34.5: HG12 ILE 103 - HN LEU 104 4.63 +/- 0.39 60.270% * 83.5660% (0.97 5.71 37.75) = 91.467% kept QB LYS+ 102 - HN LEU 104 5.23 +/- 0.35 31.275% * 14.9436% (0.49 2.03 0.29) = 8.488% kept HB VAL 41 - HN LEU 104 6.85 +/- 1.02 7.909% * 0.3031% (1.00 0.02 0.02) = 0.044% HB2 LEU 71 - HN LEU 104 10.80 +/- 0.48 0.386% * 0.1034% (0.34 0.02 0.02) = 0.001% QB LYS+ 66 - HN LEU 104 14.73 +/- 0.61 0.058% * 0.2867% (0.95 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 104 14.69 +/- 0.63 0.061% * 0.2316% (0.76 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 104 18.07 +/- 0.36 0.017% * 0.2201% (0.73 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 104 17.70 +/- 0.47 0.019% * 0.1138% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 104 22.63 +/- 0.46 0.004% * 0.2316% (0.76 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.05 A, kept. Peak 1224 (1.41, 8.62, 122.05 ppm): 11 chemical-shift based assignments, quality = 0.607, support = 1.43, residual support = 22.9: QB LEU 98 - HN ILE 103 4.00 +/- 0.27 99.769% * 86.5241% (0.61 1.43 22.86) = 99.996% kept HD3 LYS+ 121 - HN ILE 103 12.57 +/- 1.31 0.144% * 1.7919% (0.90 0.02 0.02) = 0.003% HB2 LEU 80 - HN ILE 103 17.61 +/- 0.69 0.015% * 1.9585% (0.98 0.02 0.02) = 0.000% QB ALA 110 - HN ILE 103 17.84 +/- 0.32 0.014% * 1.5999% (0.80 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 103 18.18 +/- 1.31 0.013% * 1.5269% (0.76 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 103 17.88 +/- 1.89 0.016% * 0.8214% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 103 20.43 +/- 0.48 0.006% * 1.7331% (0.87 0.02 0.02) = 0.000% QB ALA 61 - HN ILE 103 19.14 +/- 0.45 0.009% * 1.1312% (0.57 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 103 20.87 +/- 0.63 0.005% * 1.7331% (0.87 0.02 0.02) = 0.000% QG LYS+ 66 - HN ILE 103 19.93 +/- 0.65 0.007% * 0.4982% (0.25 0.02 0.02) = 0.000% QB ALA 12 - HN ILE 103 24.87 +/- 2.54 0.002% * 0.6815% (0.34 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.03 A, kept. Peak 1225 (0.73, 8.62, 122.05 ppm): 7 chemical-shift based assignments, quality = 0.789, support = 5.19, residual support = 33.2: QD2 LEU 104 - HN ILE 103 4.34 +/- 0.43 32.363% * 81.4165% (1.00 5.70 37.75) = 69.500% kept QD1 LEU 98 - HN ILE 103 3.76 +/- 0.52 64.965% * 17.7960% (0.31 4.04 22.86) = 30.495% kept QG1 VAL 41 - HN ILE 103 6.82 +/- 0.41 1.955% * 0.0565% (0.20 0.02 0.02) = 0.003% QG1 VAL 43 - HN ILE 103 8.19 +/- 0.51 0.698% * 0.0974% (0.34 0.02 0.02) = 0.002% QD1 ILE 19 - HN ILE 103 17.81 +/- 1.06 0.006% * 0.2756% (0.97 0.02 0.02) = 0.000% QG2 VAL 18 - HN ILE 103 17.17 +/- 0.68 0.008% * 0.1617% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HN ILE 103 18.34 +/- 0.51 0.005% * 0.1962% (0.69 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1226 (0.58, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.411, support = 6.85, residual support = 217.7: QD1 LEU 104 - HN LEU 104 3.99 +/- 0.53 94.610% * 97.1131% (0.41 6.85 217.76) = 99.984% kept QG2 VAL 41 - HN LEU 104 7.22 +/- 0.53 3.697% * 0.1364% (0.20 0.02 0.02) = 0.005% QD1 LEU 63 - HN LEU 104 9.40 +/- 0.93 0.746% * 0.6653% (0.97 0.02 0.02) = 0.005% QD2 LEU 63 - HN LEU 104 9.76 +/- 0.80 0.597% * 0.5006% (0.73 0.02 0.02) = 0.003% QD1 LEU 73 - HN LEU 104 11.46 +/- 0.57 0.211% * 0.6653% (0.97 0.02 0.02) = 0.002% QD2 LEU 115 - HN LEU 104 12.82 +/- 0.52 0.103% * 0.4735% (0.69 0.02 0.02) = 0.001% QD2 LEU 80 - HN LEU 104 15.51 +/- 0.86 0.036% * 0.4459% (0.65 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1227 (0.71, 7.80, 116.22 ppm): 3 chemical-shift based assignments, quality = 0.5, support = 4.64, residual support = 24.4: QD2 LEU 104 - HN ASP- 105 4.39 +/- 0.15 69.281% * 37.7254% (0.18 6.56 38.73) = 57.910% kept QD1 LEU 98 - HN ASP- 105 5.24 +/- 0.86 30.687% * 61.9029% (0.95 1.99 4.59) = 42.090% kept QG2 ILE 19 - HN ASP- 105 15.83 +/- 0.65 0.032% * 0.3717% (0.57 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1228 (1.38, 8.97, 118.18 ppm): 15 chemical-shift based assignments, quality = 0.897, support = 4.04, residual support = 135.2: HG3 LYS+ 106 - HN LYS+ 106 2.72 +/- 0.17 99.335% * 95.5546% (0.90 4.04 135.17) = 99.999% kept HD3 LYS+ 121 - HN LYS+ 106 7.27 +/- 1.10 0.396% * 0.0924% (0.18 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 106 8.85 +/- 0.27 0.090% * 0.2169% (0.41 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 106 8.83 +/- 0.99 0.111% * 0.1174% (0.22 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 106 11.34 +/- 0.21 0.020% * 0.5263% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 106 12.67 +/- 1.46 0.016% * 0.5228% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 106 14.56 +/- 0.25 0.005% * 0.5091% (0.97 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 106 12.53 +/- 0.60 0.012% * 0.1799% (0.34 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 106 13.32 +/- 0.45 0.008% * 0.1628% (0.31 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 106 17.17 +/- 0.28 0.002% * 0.5263% (1.00 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 106 14.84 +/- 0.76 0.004% * 0.0814% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 106 20.43 +/- 0.79 0.001% * 0.5263% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 106 20.87 +/- 0.60 0.001% * 0.5170% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 106 18.17 +/- 0.41 0.001% * 0.1044% (0.20 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 106 26.09 +/- 2.03 0.000% * 0.3623% (0.69 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1229 (1.08, 8.97, 118.18 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 2.83, residual support = 25.3: QG1 VAL 107 - HN LYS+ 106 3.85 +/- 0.12 99.788% * 97.0338% (0.53 2.83 25.29) = 99.998% kept HG LEU 63 - HN LYS+ 106 11.87 +/- 0.59 0.122% * 0.9450% (0.73 0.02 0.02) = 0.001% QG2 VAL 24 - HN LYS+ 106 16.74 +/- 0.48 0.015% * 1.1289% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN LYS+ 106 14.82 +/- 0.63 0.033% * 0.4017% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LYS+ 106 15.03 +/- 0.66 0.029% * 0.2008% (0.15 0.02 0.02) = 0.000% QG1 VAL 24 - HN LYS+ 106 17.51 +/- 1.30 0.013% * 0.2897% (0.22 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 0 structures by 0.00 A, kept. Peak 1230 (0.90, 9.14, 128.89 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.2, residual support = 60.3: QG1 VAL 108 - HN VAL 108 3.58 +/- 0.04 99.887% * 99.3900% (0.98 4.20 60.31) = 100.000% kept QD1 LEU 40 - HN VAL 108 12.10 +/- 0.26 0.068% * 0.2352% (0.49 0.02 0.02) = 0.000% HB3 LEU 63 - HN VAL 108 14.03 +/- 0.86 0.030% * 0.2542% (0.53 0.02 0.02) = 0.000% QD2 LEU 67 - HN VAL 108 15.96 +/- 1.48 0.015% * 0.1205% (0.25 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1231 (0.63, 7.72, 122.85 ppm): 6 chemical-shift based assignments, quality = 0.997, support = 2.86, residual support = 7.78: QG2 ILE 89 - HN ALA 91 3.32 +/- 0.41 92.802% * 95.9161% (1.00 2.87 7.81) = 99.721% kept QG1 VAL 83 - HN TRP 27 5.34 +/- 0.36 7.051% * 3.5330% (0.07 1.62 5.33) = 0.279% QG1 VAL 83 - HN ALA 91 10.87 +/- 0.64 0.081% * 0.3521% (0.53 0.02 0.02) = 0.000% QG2 ILE 89 - HN TRP 27 11.80 +/- 0.46 0.055% * 0.0827% (0.12 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 18.02 +/- 0.78 0.005% * 0.1033% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 17.00 +/- 0.71 0.007% * 0.0128% (0.02 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.08 A, kept. Peak 1232 (1.26, 10.11, 128.03 ppm): 10 chemical-shift based assignments, quality = 0.446, support = 5.31, residual support = 39.1: HG3 LYS+ 99 - HN GLU- 100 3.65 +/- 0.32 58.980% * 94.9871% (0.45 5.34 39.29) = 99.571% kept QB ALA 34 - HN GLU- 100 3.97 +/- 0.41 37.399% * 0.5764% (0.73 0.02 0.02) = 0.383% QG2 THR 39 - HN GLU- 100 6.44 +/- 0.53 2.309% * 0.7509% (0.95 0.02 0.02) = 0.031% HG3 LYS+ 38 - HN GLU- 100 7.51 +/- 0.65 0.977% * 0.7868% (0.99 0.02 0.02) = 0.014% HG LEU 71 - HN GLU- 100 9.17 +/- 0.91 0.316% * 0.2979% (0.38 0.02 0.02) = 0.002% QG2 ILE 56 - HN GLU- 100 17.57 +/- 0.70 0.005% * 0.7119% (0.90 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLU- 100 17.32 +/- 0.66 0.005% * 0.5135% (0.65 0.02 0.02) = 0.000% QB ALA 91 - HN GLU- 100 20.51 +/- 0.77 0.002% * 0.7509% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HN GLU- 100 18.54 +/- 0.82 0.004% * 0.2979% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN GLU- 100 19.28 +/- 0.86 0.003% * 0.3264% (0.41 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.01 A, kept. Peak 1233 (1.37, 7.29, 121.74 ppm): 15 chemical-shift based assignments, quality = 0.566, support = 0.75, residual support = 4.99: QB ALA 84 - HN LYS+ 81 4.46 +/- 0.14 99.616% * 70.7750% (0.57 0.75 4.99) = 99.989% kept HB3 LEU 73 - HN LYS+ 81 14.01 +/- 0.52 0.108% * 3.0773% (0.92 0.02 0.02) = 0.005% HB3 PRO 93 - HN LYS+ 81 16.01 +/- 0.50 0.048% * 2.0219% (0.61 0.02 0.02) = 0.001% HB3 ASP- 44 - HN LYS+ 81 14.50 +/- 0.62 0.090% * 0.7422% (0.22 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 81 18.70 +/- 0.46 0.019% * 2.8917% (0.87 0.02 0.02) = 0.001% HG3 LYS+ 106 - HN LYS+ 81 19.40 +/- 0.47 0.015% * 3.3336% (1.00 0.02 0.02) = 0.001% HG LEU 98 - HN LYS+ 81 17.14 +/- 0.69 0.033% * 1.4946% (0.45 0.02 0.02) = 0.001% QB LEU 98 - HN LYS+ 81 16.59 +/- 0.36 0.038% * 0.6597% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 81 21.59 +/- 1.68 0.009% * 2.6693% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 81 23.80 +/- 0.90 0.004% * 3.1535% (0.95 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 81 24.00 +/- 2.72 0.006% * 1.3705% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 81 25.70 +/- 1.17 0.003% * 2.8917% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 81 26.22 +/- 0.58 0.002% * 3.2676% (0.98 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 81 21.87 +/- 0.45 0.007% * 0.5144% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 81 28.68 +/- 0.77 0.001% * 1.1371% (0.34 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 3 structures by 0.45 A, kept. Peak 1234 (0.08, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.89, residual support = 212.8: QD1 ILE 89 - HN ILE 89 3.58 +/- 0.06 92.534% * 99.3845% (0.92 5.89 212.87) = 99.971% kept QG2 VAL 83 - HN ILE 89 5.61 +/- 0.47 7.384% * 0.3645% (1.00 0.02 0.02) = 0.029% QD2 LEU 31 - HN ILE 89 11.57 +/- 0.36 0.083% * 0.2510% (0.69 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.02 A, kept. Peak 1235 (1.34, 7.91, 118.70 ppm): 12 chemical-shift based assignments, quality = 0.374, support = 3.8, residual support = 9.62: QB ALA 88 - HN ILE 89 3.50 +/- 0.16 59.884% * 56.9513% (0.34 4.48 7.50) = 69.728% kept QB ALA 84 - HN ILE 89 3.80 +/- 0.41 39.818% * 37.1809% (0.45 2.22 14.51) = 30.269% kept HB3 LEU 80 - HN ILE 89 9.55 +/- 0.86 0.154% * 0.7310% (0.98 0.02 0.02) = 0.002% HG LEU 98 - HN ILE 89 11.51 +/- 0.88 0.050% * 0.4222% (0.57 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ILE 89 12.17 +/- 0.35 0.032% * 0.6229% (0.84 0.02 0.02) = 0.000% HB3 PRO 93 - HN ILE 89 11.76 +/- 0.50 0.040% * 0.3066% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ILE 89 15.28 +/- 0.86 0.009% * 0.7310% (0.98 0.02 0.02) = 0.000% HB2 LEU 31 - HN ILE 89 15.67 +/- 0.39 0.007% * 0.7441% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HN ILE 89 18.11 +/- 0.44 0.003% * 0.6884% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ILE 89 20.02 +/- 0.40 0.002% * 0.5971% (0.80 0.02 0.02) = 0.000% QB ALA 124 - HN ILE 89 23.74 +/- 0.90 0.001% * 0.5123% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ILE 89 24.59 +/- 0.58 0.000% * 0.5123% (0.69 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1236 (1.25, 8.62, 127.39 ppm): 11 chemical-shift based assignments, quality = 0.684, support = 3.79, residual support = 34.3: QB ALA 91 - HN GLN 90 4.20 +/- 0.43 62.112% * 61.3164% (0.84 3.04 32.58) = 74.178% kept HG12 ILE 89 - HN GLN 90 4.61 +/- 0.15 37.019% * 35.8069% (0.25 5.95 39.42) = 25.818% kept QG2 ILE 56 - HN GLN 90 9.23 +/- 0.57 0.578% * 0.1811% (0.38 0.02 0.02) = 0.002% HG2 LYS+ 74 - HN GLN 90 11.61 +/- 1.52 0.199% * 0.4453% (0.92 0.02 0.02) = 0.002% HG3 LYS+ 111 - HN GLN 90 13.83 +/- 1.52 0.053% * 0.0955% (0.20 0.02 0.02) = 0.000% HG LEU 71 - HN GLN 90 18.95 +/- 1.34 0.009% * 0.4326% (0.90 0.02 0.02) = 0.000% QG2 THR 39 - HN GLN 90 19.34 +/- 0.69 0.007% * 0.4029% (0.84 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLN 90 20.38 +/- 1.22 0.005% * 0.4824% (1.00 0.02 0.02) = 0.000% QB ALA 34 - HN GLN 90 16.94 +/- 0.61 0.015% * 0.1074% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN GLN 90 22.44 +/- 0.65 0.003% * 0.4563% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN GLN 90 28.02 +/- 0.89 0.001% * 0.2731% (0.57 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1238 (2.15, 8.62, 127.39 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 5.58, residual support = 89.7: O HB2 GLN 90 - HN GLN 90 3.98 +/- 0.16 99.696% * 98.2027% (0.73 5.58 89.67) = 99.999% kept HB3 GLU- 79 - HN GLN 90 11.45 +/- 1.71 0.288% * 0.4749% (0.98 0.02 0.02) = 0.001% HB3 GLU- 29 - HN GLN 90 21.47 +/- 1.24 0.005% * 0.4345% (0.90 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLN 90 20.75 +/- 1.49 0.006% * 0.2549% (0.53 0.02 0.02) = 0.000% QB GLU- 36 - HN GLN 90 23.96 +/- 0.80 0.002% * 0.4834% (1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLN 90 23.48 +/- 0.61 0.002% * 0.0748% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 90 27.41 +/- 0.54 0.001% * 0.0748% (0.15 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.01 A, kept. Peak 1239 (0.77, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 5.51, residual support = 39.5: QD2 LEU 73 - HN PHE 72 3.20 +/- 0.69 93.360% * 98.5611% (0.87 5.52 39.53) = 99.987% kept QG2 VAL 18 - HN PHE 72 5.66 +/- 0.59 4.488% * 0.1405% (0.34 0.02 2.95) = 0.007% QG1 VAL 43 - HN PHE 72 7.19 +/- 0.46 1.253% * 0.2333% (0.57 0.02 0.02) = 0.003% QG1 VAL 41 - HN PHE 72 7.86 +/- 0.28 0.671% * 0.3149% (0.76 0.02 0.02) = 0.002% HG LEU 31 - HN PHE 72 9.95 +/- 0.67 0.151% * 0.3976% (0.97 0.02 0.02) = 0.001% QG2 THR 46 - HN PHE 72 11.92 +/- 0.48 0.056% * 0.1027% (0.25 0.02 0.02) = 0.000% QD1 ILE 56 - HN PHE 72 13.78 +/- 0.60 0.021% * 0.2499% (0.61 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1240 (0.40, 9.36, 127.59 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.57, residual support = 42.2: QB ALA 64 - HN PHE 72 4.35 +/- 0.32 99.963% * 99.8639% (1.00 2.57 42.25) = 100.000% kept QB ALA 47 - HN PHE 72 16.44 +/- 0.28 0.037% * 0.1361% (0.18 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.10 A, kept. Peak 1241 (2.00, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.707, support = 2.61, residual support = 8.47: HB ILE 19 - HN LYS+ 74 4.62 +/- 0.08 97.415% * 95.9634% (0.71 2.61 8.47) = 99.988% kept HB2 GLN 17 - HN LYS+ 74 9.06 +/- 0.38 1.780% * 0.4465% (0.43 0.02 0.02) = 0.009% QB GLU- 15 - HN LYS+ 74 11.65 +/- 0.55 0.396% * 0.4465% (0.43 0.02 0.02) = 0.002% HB3 GLU- 25 - HN LYS+ 74 13.77 +/- 0.39 0.144% * 0.5894% (0.57 0.02 0.02) = 0.001% HG2 PRO 68 - HN LYS+ 74 16.93 +/- 0.65 0.041% * 0.7215% (0.69 0.02 0.02) = 0.000% QB GLU- 114 - HN LYS+ 74 17.69 +/- 0.71 0.032% * 0.7345% (0.71 0.02 0.02) = 0.000% HG3 PRO 58 - HN LYS+ 74 15.65 +/- 0.53 0.067% * 0.2763% (0.27 0.02 0.02) = 0.000% HB2 LEU 115 - HN LYS+ 74 16.32 +/- 0.66 0.052% * 0.2511% (0.24 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 74 16.24 +/- 1.53 0.061% * 0.1835% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LYS+ 74 20.68 +/- 0.49 0.012% * 0.3873% (0.37 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.22 A, kept. Peak 1242 (0.60, 8.48, 121.30 ppm): 7 chemical-shift based assignments, quality = 0.373, support = 5.37, residual support = 40.7: QD1 LEU 73 - HN LYS+ 74 4.49 +/- 0.15 90.786% * 97.0934% (0.37 5.37 40.72) = 99.945% kept QD2 LEU 80 - HN LYS+ 74 7.37 +/- 0.86 5.844% * 0.6166% (0.64 0.02 0.02) = 0.041% QG1 VAL 83 - HN LYS+ 74 9.20 +/- 0.61 1.354% * 0.5254% (0.54 0.02 0.02) = 0.008% QD1 LEU 63 - HN LYS+ 74 9.83 +/- 0.64 0.892% * 0.3617% (0.37 0.02 0.02) = 0.004% QG2 ILE 89 - HN LYS+ 74 9.77 +/- 0.44 0.899% * 0.1204% (0.12 0.02 0.02) = 0.001% QD2 LEU 115 - HN LYS+ 74 13.07 +/- 0.71 0.161% * 0.5964% (0.61 0.02 0.02) = 0.001% QD1 LEU 104 - HN LYS+ 74 15.30 +/- 0.69 0.063% * 0.6860% (0.71 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.10 A, kept. Peak 1243 (1.33, 8.52, 119.25 ppm): 12 chemical-shift based assignments, quality = 0.341, support = 4.75, residual support = 29.1: QG2 THR 77 - HN ASP- 78 4.10 +/- 0.08 87.969% * 92.2320% (0.34 4.75 29.08) = 99.947% kept HB3 LEU 80 - HN ASP- 78 7.19 +/- 0.53 3.302% * 0.7818% (0.69 0.02 1.31) = 0.032% QB ALA 84 - HN ASP- 78 6.13 +/- 0.33 8.396% * 0.1756% (0.15 0.02 0.02) = 0.018% QB ALA 88 - HN ASP- 78 12.51 +/- 0.59 0.115% * 0.8264% (0.73 0.02 0.02) = 0.001% HB3 ASP- 44 - HN ASP- 78 11.59 +/- 0.54 0.180% * 0.5102% (0.45 0.02 0.02) = 0.001% HB2 LEU 31 - HN ASP- 78 19.30 +/- 0.47 0.008% * 0.9506% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ASP- 78 19.89 +/- 0.80 0.007% * 1.0207% (0.90 0.02 0.02) = 0.000% HB2 LEU 63 - HN ASP- 78 19.08 +/- 0.45 0.009% * 0.6443% (0.57 0.02 0.02) = 0.000% HG LEU 98 - HN ASP- 78 18.52 +/- 0.83 0.011% * 0.2534% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 78 26.35 +/- 0.46 0.001% * 1.1381% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 78 29.54 +/- 0.43 0.001% * 1.1156% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 78 27.35 +/- 0.63 0.001% * 0.3513% (0.31 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.02 A, kept. Peak 1244 (0.36, 8.52, 119.25 ppm): 3 chemical-shift based assignments, quality = 0.92, support = 0.0199, residual support = 0.0199: QB ALA 47 - HN ASP- 78 5.22 +/- 0.41 99.667% * 32.6601% (0.92 0.02 0.02) = 99.648% kept QG1 VAL 42 - HN ASP- 78 13.89 +/- 0.30 0.302% * 34.6797% (0.98 0.02 0.02) = 0.321% HG2 LYS+ 112 - HN ASP- 78 20.62 +/- 1.33 0.031% * 32.6601% (0.92 0.02 0.02) = 0.031% Distance limit 4.36 A violated in 14 structures by 0.85 A, eliminated. Peak unassigned. Peak 1245 (4.26, 8.52, 119.25 ppm): 10 chemical-shift based assignments, quality = 0.598, support = 4.4, residual support = 25.0: HB THR 77 - HN ASP- 78 4.06 +/- 0.08 77.033% * 38.1883% (0.45 4.75 29.08) = 68.458% kept HA GLU- 79 - HN ASP- 78 4.99 +/- 0.08 22.550% * 60.1031% (0.92 3.63 16.05) = 31.540% kept HA1 GLY 51 - HN ASP- 78 12.61 +/- 0.52 0.090% * 0.3577% (1.00 0.02 0.02) = 0.001% HA SER 85 - HN ASP- 78 11.91 +/- 0.50 0.125% * 0.1607% (0.45 0.02 0.02) = 0.000% HA ASP- 44 - HN ASP- 78 11.61 +/- 0.15 0.143% * 0.1346% (0.38 0.02 0.02) = 0.000% HA ALA 57 - HN ASP- 78 13.76 +/- 0.53 0.053% * 0.3215% (0.90 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 78 21.24 +/- 0.35 0.004% * 0.2030% (0.57 0.02 0.02) = 0.000% HA THR 39 - HN ASP- 78 26.03 +/- 0.35 0.001% * 0.3460% (0.97 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 78 30.17 +/- 3.86 0.001% * 0.1223% (0.34 0.02 0.02) = 0.000% HA SER 117 - HN ASP- 78 25.98 +/- 0.50 0.001% * 0.0628% (0.18 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 1246 (4.83, 8.52, 119.25 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.57, residual support = 37.8: O HA ASP- 78 - HN ASP- 78 2.82 +/- 0.02 99.728% * 99.1974% (1.00 4.57 37.78) = 99.999% kept HA LEU 80 - HN ASP- 78 7.91 +/- 0.39 0.221% * 0.2112% (0.49 0.02 1.31) = 0.000% HA THR 23 - HN ASP- 78 10.48 +/- 0.48 0.040% * 0.3764% (0.87 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 78 12.99 +/- 0.54 0.011% * 0.1480% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HN ASP- 78 22.11 +/- 0.31 0.000% * 0.0670% (0.15 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 1248 (3.69, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 0.995, support = 7.89, residual support = 218.6: O HA ILE 119 - HN ILE 119 2.81 +/- 0.03 72.910% * 58.8689% (1.00 8.22 248.34) = 85.855% kept O HA THR 118 - HN ILE 119 3.56 +/- 0.04 17.451% * 40.5167% (0.97 5.86 38.11) = 14.143% kept HA VAL 75 - HN CYS 21 3.98 +/- 0.23 9.614% * 0.0079% (0.06 0.02 3.24) = 0.002% HA2 GLY 109 - HN ILE 119 13.42 +/- 0.21 0.006% * 0.1040% (0.73 0.02 0.02) = 0.000% HA ALA 84 - HN CYS 21 11.81 +/- 0.37 0.013% * 0.0406% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HN ILE 119 18.82 +/- 0.57 0.001% * 0.1284% (0.90 0.02 0.02) = 0.000% HB2 TRP 49 - HN CYS 21 17.95 +/- 0.47 0.001% * 0.0448% (0.31 0.02 0.02) = 0.000% HA ILE 119 - HN CYS 21 18.00 +/- 0.55 0.001% * 0.0452% (0.32 0.02 0.02) = 0.000% HB2 TRP 49 - HN ILE 119 23.56 +/- 0.75 0.000% * 0.1419% (0.99 0.02 0.02) = 0.000% HA2 GLY 109 - HN CYS 21 19.33 +/- 0.59 0.001% * 0.0329% (0.23 0.02 0.02) = 0.000% HA VAL 75 - HN ILE 119 18.97 +/- 0.56 0.001% * 0.0251% (0.18 0.02 0.02) = 0.000% HA THR 118 - HN CYS 21 20.85 +/- 0.53 0.000% * 0.0437% (0.30 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1249 (3.82, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.723, support = 5.23, residual support = 29.9: HB2 CYS 53 - HN ARG+ 54 3.26 +/- 0.15 90.622% * 98.0390% (0.72 5.23 29.92) = 99.980% kept HD3 PRO 52 - HN ARG+ 54 5.10 +/- 0.11 6.285% * 0.1365% (0.26 0.02 0.02) = 0.010% HD2 PRO 58 - HN ARG+ 54 6.50 +/- 0.70 1.737% * 0.4531% (0.87 0.02 0.02) = 0.009% HD2 PRO 58 - HN ASP- 62 6.66 +/- 0.27 1.302% * 0.0848% (0.16 0.02 0.02) = 0.001% HB2 CYS 53 - HN ASP- 62 11.80 +/- 0.64 0.043% * 0.0702% (0.14 0.02 0.02) = 0.000% HA VAL 83 - HN ARG+ 54 21.26 +/- 0.60 0.001% * 0.4258% (0.82 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 62 17.03 +/- 0.54 0.005% * 0.0255% (0.05 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 62 21.18 +/- 0.56 0.001% * 0.0767% (0.15 0.02 0.02) = 0.000% HA VAL 83 - HN ASP- 62 21.95 +/- 0.55 0.001% * 0.0797% (0.15 0.02 0.02) = 0.000% HA GLU- 100 - HN ARG+ 54 28.83 +/- 0.59 0.000% * 0.4100% (0.79 0.02 0.02) = 0.000% HA GLN 30 - HN ASP- 62 19.08 +/- 0.48 0.002% * 0.0313% (0.06 0.02 0.02) = 0.000% HA GLN 30 - HN ARG+ 54 25.27 +/- 0.99 0.000% * 0.1674% (0.32 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.02 A, kept. Peak 1250 (0.76, 7.72, 117.18 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 1.38, residual support = 3.35: QG2 VAL 18 - HN ALA 61 4.05 +/- 0.46 96.949% * 93.8065% (0.95 1.38 3.35) = 99.970% kept QG2 THR 46 - HN ALA 61 8.90 +/- 0.58 1.201% * 1.2452% (0.87 0.02 0.02) = 0.016% QG1 VAL 43 - HN ALA 61 11.08 +/- 0.37 0.284% * 1.4324% (1.00 0.02 0.02) = 0.004% QD2 LEU 73 - HN ALA 61 9.00 +/- 0.62 1.018% * 0.3580% (0.25 0.02 0.02) = 0.004% QD1 ILE 19 - HN ALA 61 10.67 +/- 1.29 0.445% * 0.7553% (0.53 0.02 0.02) = 0.004% QG1 VAL 41 - HN ALA 61 14.21 +/- 0.33 0.060% * 1.3252% (0.92 0.02 0.02) = 0.001% QD2 LEU 104 - HN ALA 61 16.25 +/- 0.48 0.027% * 0.5388% (0.38 0.02 0.02) = 0.000% HG LEU 31 - HN ALA 61 17.74 +/- 0.69 0.015% * 0.5388% (0.38 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.04 A, kept. Peak 1251 (2.15, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 4.39, residual support = 45.8: QB GLU- 36 - HN ASN 35 4.07 +/- 0.06 96.895% * 98.1778% (0.92 4.39 45.80) = 99.993% kept HB2 LYS+ 38 - HN ASN 35 7.61 +/- 0.07 2.264% * 0.1348% (0.28 0.02 0.02) = 0.003% HB3 GLU- 29 - HN ASN 35 9.56 +/- 0.31 0.586% * 0.4804% (0.99 0.02 0.02) = 0.003% HG3 GLU- 29 - HN ASN 35 11.11 +/- 0.48 0.249% * 0.3519% (0.73 0.02 0.02) = 0.001% HB3 GLU- 79 - HN ASN 35 20.71 +/- 0.48 0.006% * 0.4204% (0.87 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 35 25.66 +/- 0.55 0.002% * 0.4347% (0.90 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1252 (2.30, 8.48, 122.27 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 3.0, residual support = 43.7: O QB MET 11 - HN MET 11 2.82 +/- 0.43 99.785% * 95.9228% (0.69 3.00 43.74) = 99.999% kept QG GLU- 14 - HN MET 11 10.36 +/- 1.75 0.156% * 0.1436% (0.15 0.02 0.02) = 0.000% HG3 GLU- 36 - HN MET 11 18.43 +/- 5.45 0.023% * 0.8075% (0.87 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 11 11.98 +/- 1.43 0.033% * 0.2321% (0.25 0.02 0.02) = 0.000% HG3 GLU- 25 - HN MET 11 23.54 +/- 5.46 0.002% * 0.1842% (0.20 0.02 0.02) = 0.000% HB2 GLU- 79 - HN MET 11 27.70 +/- 4.13 0.000% * 0.6760% (0.73 0.02 0.02) = 0.000% HB2 ASP- 44 - HN MET 11 25.47 +/- 2.38 0.000% * 0.1630% (0.18 0.02 0.02) = 0.000% QG GLU- 114 - HN MET 11 33.15 +/- 2.12 0.000% * 0.7455% (0.80 0.02 0.02) = 0.000% HG2 MET 92 - HN MET 11 37.15 +/- 4.09 0.000% * 0.8075% (0.87 0.02 0.02) = 0.000% HG2 PRO 52 - HN MET 11 36.69 +/- 3.13 0.000% * 0.3176% (0.34 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1253 (2.08, 8.48, 122.27 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.31, residual support = 43.7: HG2 MET 11 - HN MET 11 3.42 +/- 0.89 99.640% * 97.3781% (0.92 3.31 43.74) = 99.998% kept HB2 GLU- 14 - HN MET 11 10.56 +/- 1.54 0.296% * 0.6025% (0.95 0.02 0.02) = 0.002% QB GLN 32 - HN MET 11 17.42 +/- 4.38 0.048% * 0.1771% (0.28 0.02 0.02) = 0.000% HB2 PRO 68 - HN MET 11 19.68 +/- 4.33 0.011% * 0.3100% (0.49 0.02 0.02) = 0.000% HB VAL 24 - HN MET 11 26.50 +/- 4.91 0.004% * 0.1418% (0.22 0.02 0.02) = 0.000% HG2 PRO 58 - HN MET 11 31.66 +/- 1.87 0.000% * 0.6243% (0.98 0.02 0.02) = 0.000% HG3 PRO 52 - HN MET 11 36.24 +/- 3.44 0.000% * 0.6243% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - HN MET 11 32.45 +/- 2.61 0.000% * 0.1418% (0.22 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.01 A, kept. Peak 1254 (1.91, 8.48, 122.27 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.31, residual support = 43.7: HG3 MET 11 - HN MET 11 2.99 +/- 0.55 99.786% * 98.0255% (0.92 3.31 43.74) = 99.999% kept HB3 GLU- 14 - HN MET 11 10.83 +/- 1.87 0.209% * 0.4900% (0.76 0.02 0.02) = 0.001% HB3 GLN 30 - HN MET 11 19.54 +/- 3.64 0.003% * 0.2187% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 11 23.91 +/- 4.60 0.002% * 0.1269% (0.20 0.02 0.02) = 0.000% HB2 LEU 40 - HN MET 11 23.75 +/- 3.25 0.001% * 0.0989% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 11 29.95 +/- 1.85 0.000% * 0.4404% (0.69 0.02 0.02) = 0.000% HB3 MET 96 - HN MET 11 29.80 +/- 3.06 0.000% * 0.2875% (0.45 0.02 0.02) = 0.000% HB2 MET 92 - HN MET 11 36.84 +/- 3.29 0.000% * 0.3121% (0.49 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 A, kept. Peak 1255 (1.55, 8.48, 122.27 ppm): 7 chemical-shift based assignments, quality = 0.943, support = 0.0196, residual support = 0.0196: HG2 LYS+ 33 - HN MET 11 16.80 +/- 3.83 80.844% * 22.9200% (1.00 0.02 0.02) = 88.152% kept HD3 LYS+ 74 - HN MET 11 25.90 +/- 2.71 9.159% * 12.0587% (0.53 0.02 0.02) = 5.254% kept QG LYS+ 81 - HN MET 11 28.98 +/- 3.93 3.902% * 19.1444% (0.84 0.02 0.02) = 3.554% kept HG LEU 104 - HN MET 11 29.54 +/- 3.65 2.772% * 8.6021% (0.38 0.02 0.02) = 1.135% kept HG2 LYS+ 106 - HN MET 11 34.67 +/- 3.17 1.083% * 17.5161% (0.76 0.02 0.02) = 0.903% HB3 LYS+ 121 - HN MET 11 33.50 +/- 3.11 1.533% * 8.6021% (0.38 0.02 0.02) = 0.627% HB3 LYS+ 111 - HN MET 11 38.42 +/- 2.23 0.706% * 11.1564% (0.49 0.02 0.02) = 0.375% Distance limit 4.16 A violated in 20 structures by 11.92 A, eliminated. Peak unassigned. Peak 1256 (2.08, 8.37, 125.10 ppm): 8 chemical-shift based assignments, quality = 0.72, support = 3.59, residual support = 12.2: HG2 MET 11 - HN ALA 12 3.81 +/- 0.30 96.040% * 97.8443% (0.72 3.59 12.16) = 99.977% kept HB2 GLU- 14 - HN ALA 12 7.67 +/- 1.63 3.909% * 0.5435% (0.72 0.02 0.02) = 0.023% HB2 PRO 68 - HN ALA 12 16.62 +/- 4.27 0.049% * 0.1514% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - HN ALA 12 28.50 +/- 1.86 0.001% * 0.5339% (0.71 0.02 0.02) = 0.000% HG3 PRO 52 - HN ALA 12 33.56 +/- 3.16 0.000% * 0.5339% (0.71 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 12 29.71 +/- 2.46 0.001% * 0.2239% (0.30 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 12 32.21 +/- 2.32 0.000% * 0.0954% (0.13 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 12 33.49 +/- 2.53 0.000% * 0.0737% (0.10 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.01 A, kept. Peak 1257 (1.39, 8.37, 125.10 ppm): 13 chemical-shift based assignments, quality = 0.681, support = 2.3, residual support = 12.3: O QB ALA 12 - HN ALA 12 2.68 +/- 0.29 99.980% * 93.3846% (0.68 2.30 12.32) = 100.000% kept HG3 LYS+ 33 - HN ALA 12 15.56 +/- 3.66 0.012% * 0.8119% (0.68 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 12 17.78 +/- 2.81 0.003% * 0.7169% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 12 18.64 +/- 2.10 0.001% * 0.7698% (0.65 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 12 20.84 +/- 2.68 0.001% * 0.7698% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 12 20.29 +/- 2.59 0.001% * 0.3848% (0.32 0.02 0.02) = 0.000% QB LEU 98 - HN ALA 12 22.74 +/- 3.07 0.000% * 0.6233% (0.52 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 12 25.99 +/- 3.78 0.000% * 0.2386% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 12 30.89 +/- 4.72 0.000% * 0.6873% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 12 31.58 +/- 3.08 0.000% * 0.5206% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 12 31.22 +/- 3.04 0.000% * 0.3529% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 12 35.28 +/- 2.13 0.000% * 0.6233% (0.52 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 12 29.87 +/- 2.62 0.000% * 0.1162% (0.10 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1258 (1.39, 8.24, 114.58 ppm): 13 chemical-shift based assignments, quality = 0.946, support = 1.76, residual support = 5.15: QB ALA 12 - HN SER 13 2.77 +/- 0.48 99.950% * 91.5358% (0.95 1.76 5.15) = 99.999% kept HG3 LYS+ 33 - HN SER 13 14.01 +/- 2.63 0.025% * 1.0389% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 13 15.38 +/- 1.78 0.012% * 0.9173% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN SER 13 16.18 +/- 1.93 0.005% * 0.9849% (0.90 0.02 0.02) = 0.000% HB VAL 42 - HN SER 13 18.56 +/- 1.67 0.002% * 0.9849% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN SER 13 17.83 +/- 1.65 0.003% * 0.4924% (0.45 0.02 0.02) = 0.000% QB LEU 98 - HN SER 13 21.08 +/- 1.86 0.001% * 0.7975% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - HN SER 13 24.00 +/- 2.42 0.001% * 0.3053% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 13 29.35 +/- 3.12 0.000% * 0.8794% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 13 29.46 +/- 1.76 0.000% * 0.6661% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN SER 13 29.13 +/- 2.52 0.000% * 0.4515% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 13 32.90 +/- 1.32 0.000% * 0.7975% (0.73 0.02 0.02) = 0.000% HB3 PRO 93 - HN SER 13 27.45 +/- 1.82 0.000% * 0.1486% (0.14 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1259 (3.88, 8.32, 122.30 ppm): 6 chemical-shift based assignments, quality = 0.451, support = 2.47, residual support = 6.66: QB SER 13 - HN GLU- 14 3.35 +/- 0.67 99.855% * 95.5774% (0.45 2.47 6.66) = 99.999% kept HB3 SER 37 - HN GLU- 14 13.49 +/- 2.28 0.082% * 0.9994% (0.58 0.02 0.02) = 0.001% HB THR 39 - HN GLU- 14 13.75 +/- 2.05 0.061% * 0.8219% (0.48 0.02 0.02) = 0.001% HB THR 118 - HN GLU- 14 26.68 +/- 1.26 0.001% * 1.1938% (0.70 0.02 0.02) = 0.000% HA ILE 89 - HN GLU- 14 28.23 +/- 1.45 0.000% * 0.9994% (0.58 0.02 0.02) = 0.000% HB3 SER 82 - HN GLU- 14 26.24 +/- 1.88 0.001% * 0.4081% (0.24 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1260 (2.26, 8.32, 122.30 ppm): 10 chemical-shift based assignments, quality = 0.52, support = 3.73, residual support = 43.2: QG GLU- 14 - HN GLU- 14 3.74 +/- 0.72 73.178% * 71.6014% (0.53 3.97 48.44) = 88.955% kept QG GLU- 15 - HN GLU- 14 4.99 +/- 0.76 25.083% * 25.9296% (0.42 1.81 1.40) = 11.042% kept QB MET 11 - HN GLU- 14 7.66 +/- 0.97 1.596% * 0.0934% (0.14 0.02 0.02) = 0.003% HB3 PHE 72 - HN GLU- 14 12.81 +/- 1.57 0.093% * 0.3944% (0.58 0.02 0.02) = 0.001% HB2 GLU- 29 - HN GLU- 14 14.90 +/- 1.78 0.037% * 0.3428% (0.51 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 14 17.82 +/- 1.35 0.009% * 0.3428% (0.51 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 14 22.19 +/- 1.15 0.002% * 0.4680% (0.69 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 14 26.31 +/- 1.65 0.001% * 0.4234% (0.62 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 14 30.58 +/- 2.41 0.000% * 0.2864% (0.42 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 14 26.32 +/- 1.58 0.001% * 0.1177% (0.17 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.02 A, kept. Peak 1261 (2.08, 8.32, 122.30 ppm): 8 chemical-shift based assignments, quality = 0.695, support = 3.86, residual support = 48.4: O HB2 GLU- 14 - HN GLU- 14 3.14 +/- 0.51 99.174% * 97.9831% (0.70 3.86 48.44) = 99.996% kept HG2 MET 11 - HN GLU- 14 8.69 +/- 1.32 0.676% * 0.5093% (0.70 0.02 0.02) = 0.004% HB2 PRO 68 - HN GLU- 14 12.56 +/- 3.57 0.148% * 0.1416% (0.19 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 14 23.72 +/- 1.09 0.001% * 0.4992% (0.68 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLU- 14 24.96 +/- 1.61 0.001% * 0.2094% (0.29 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 14 29.02 +/- 2.08 0.000% * 0.4992% (0.68 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 14 27.69 +/- 1.75 0.000% * 0.0892% (0.12 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 14 28.86 +/- 1.45 0.000% * 0.0689% (0.09 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 1262 (1.93, 8.32, 122.30 ppm): 5 chemical-shift based assignments, quality = 0.625, support = 3.87, residual support = 48.4: O HB3 GLU- 14 - HN GLU- 14 3.22 +/- 0.33 98.939% * 98.4603% (0.62 3.87 48.44) = 99.996% kept HG3 MET 11 - HN GLU- 14 8.55 +/- 1.46 1.054% * 0.4124% (0.51 0.02 0.02) = 0.004% HB2 LEU 40 - HN GLU- 14 17.29 +/- 1.87 0.006% * 0.4341% (0.53 0.02 0.02) = 0.000% HB3 MET 96 - HN GLU- 14 23.00 +/- 1.42 0.001% * 0.5667% (0.70 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN GLU- 14 27.71 +/- 1.78 0.000% * 0.1265% (0.16 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 1263 (2.20, 7.69, 115.83 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.63, residual support = 83.7: QG GLN 17 - HN GLN 17 2.81 +/- 0.59 99.695% * 98.8407% (1.00 5.63 83.71) = 99.999% kept HB VAL 70 - HN GLN 17 9.02 +/- 1.22 0.289% * 0.3450% (0.98 0.02 0.02) = 0.001% HB2 MET 96 - HN GLN 17 16.12 +/- 0.75 0.005% * 0.2277% (0.65 0.02 0.02) = 0.000% HB2 GLU- 25 - HN GLN 17 19.65 +/- 0.77 0.002% * 0.3488% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 17 17.18 +/- 1.12 0.004% * 0.0978% (0.28 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLN 17 18.74 +/- 1.23 0.003% * 0.0784% (0.22 0.02 0.02) = 0.000% HB3 ASP- 76 - HN GLN 17 18.51 +/- 1.03 0.002% * 0.0616% (0.18 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.01 A, kept. Peak 1264 (2.01, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 4.72, residual support = 68.6: O HB2 GLN 17 - HN GLN 17 3.84 +/- 0.08 60.550% * 70.4006% (0.92 5.29 83.71) = 81.790% kept QB GLU- 15 - HN GLN 17 4.24 +/- 0.17 33.680% * 28.1450% (0.92 2.12 0.74) = 18.188% kept HB ILE 19 - HN GLN 17 6.56 +/- 0.58 2.842% * 0.2307% (0.80 0.02 0.02) = 0.013% HB3 PRO 68 - HN GLN 17 8.21 +/- 2.70 2.325% * 0.1631% (0.57 0.02 0.02) = 0.007% HG2 PRO 68 - HN GLN 17 9.48 +/- 1.82 0.469% * 0.2092% (0.73 0.02 0.02) = 0.002% HG3 GLN 30 - HN GLN 17 10.91 +/- 0.78 0.128% * 0.0641% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 17 19.88 +/- 0.87 0.003% * 0.2875% (1.00 0.02 0.02) = 0.000% QB GLU- 114 - HN GLN 17 20.97 +/- 0.89 0.002% * 0.2499% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLN 17 24.60 +/- 0.61 0.001% * 0.2499% (0.87 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1265 (1.79, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 5.29, residual support = 83.7: O HB3 GLN 17 - HN GLN 17 3.12 +/- 0.34 99.108% * 98.6159% (0.98 5.29 83.71) = 99.998% kept QB LYS+ 65 - HN GLN 17 7.62 +/- 0.48 0.612% * 0.2760% (0.73 0.02 0.02) = 0.002% HB2 LEU 71 - HN GLN 17 9.73 +/- 1.00 0.130% * 0.2905% (0.76 0.02 0.02) = 0.000% QB LYS+ 66 - HN GLN 17 9.74 +/- 0.42 0.134% * 0.0666% (0.18 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 17 14.95 +/- 0.72 0.010% * 0.1057% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 17 18.31 +/- 1.64 0.003% * 0.1426% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - HN GLN 17 20.31 +/- 1.48 0.002% * 0.2305% (0.61 0.02 0.02) = 0.000% HG2 PRO 93 - HN GLN 17 20.74 +/- 1.07 0.001% * 0.1426% (0.38 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 17 23.09 +/- 0.47 0.001% * 0.1296% (0.34 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.03 A, kept. Peak 1266 (2.01, 8.66, 110.73 ppm): 12 chemical-shift based assignments, quality = 0.975, support = 2.56, residual support = 7.67: QB GLU- 15 - HN GLY 16 2.37 +/- 0.24 98.494% * 95.2231% (0.98 2.56 7.67) = 99.990% kept HB3 PRO 68 - HN GLY 16 6.98 +/- 2.65 0.899% * 0.5956% (0.78 0.02 0.02) = 0.006% HB2 GLN 17 - HN GLY 16 6.18 +/- 0.09 0.364% * 0.7439% (0.98 0.02 18.43) = 0.003% HB ILE 19 - HN GLY 16 7.73 +/- 0.66 0.108% * 0.4211% (0.55 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLY 16 8.51 +/- 1.84 0.106% * 0.3621% (0.47 0.02 0.02) = 0.000% HG3 GLN 30 - HN GLY 16 11.04 +/- 0.95 0.013% * 0.3058% (0.40 0.02 0.02) = 0.000% HB2 GLN 30 - HN GLY 16 10.71 +/- 1.11 0.015% * 0.1303% (0.17 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLY 16 20.36 +/- 1.08 0.000% * 0.7037% (0.92 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLY 16 18.09 +/- 1.87 0.001% * 0.1656% (0.22 0.02 0.02) = 0.000% QB GLU- 114 - HN GLY 16 21.67 +/- 1.14 0.000% * 0.4812% (0.63 0.02 0.02) = 0.000% HB ILE 119 - HN GLY 16 17.43 +/- 0.77 0.001% * 0.1303% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLY 16 25.65 +/- 0.82 0.000% * 0.7373% (0.97 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1267 (2.19, 8.27, 122.56 ppm): 6 chemical-shift based assignments, quality = 0.701, support = 5.81, residual support = 51.2: QG GLN 17 - HN VAL 18 3.50 +/- 0.16 99.757% * 98.7511% (0.70 5.81 51.18) = 99.999% kept HB VAL 70 - HN VAL 18 10.19 +/- 1.13 0.211% * 0.3028% (0.62 0.02 0.02) = 0.001% HB2 MET 96 - HN VAL 18 14.74 +/- 0.63 0.020% * 0.1167% (0.24 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 18 19.57 +/- 0.54 0.003% * 0.3910% (0.81 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN VAL 18 19.96 +/- 0.72 0.003% * 0.3216% (0.66 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 18 17.96 +/- 1.16 0.006% * 0.1167% (0.24 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 1268 (1.97, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.701, support = 4.99, residual support = 77.0: O HB VAL 18 - HN VAL 18 2.53 +/- 0.34 99.364% * 97.8724% (0.70 4.99 76.97) = 99.999% kept HB2 LEU 67 - HN VAL 18 9.22 +/- 1.23 0.150% * 0.5109% (0.91 0.02 0.02) = 0.001% HB ILE 19 - HN VAL 18 6.43 +/- 0.23 0.460% * 0.1202% (0.21 0.02 19.62) = 0.001% HG3 PRO 58 - HN VAL 18 13.22 +/- 0.67 0.007% * 0.4986% (0.89 0.02 0.02) = 0.000% HG2 PRO 68 - HN VAL 18 11.48 +/- 1.41 0.016% * 0.1502% (0.27 0.02 0.02) = 0.000% HB2 LEU 115 - HN VAL 18 16.64 +/- 0.71 0.002% * 0.5109% (0.91 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN VAL 18 17.29 +/- 1.37 0.002% * 0.2421% (0.43 0.02 0.02) = 0.000% QB GLU- 114 - HN VAL 18 18.82 +/- 0.71 0.001% * 0.0946% (0.17 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.03 A, kept. Peak 1269 (1.81, 8.27, 122.56 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 5.47, residual support = 51.2: HB3 GLN 17 - HN VAL 18 3.71 +/- 0.05 96.440% * 93.7815% (0.33 5.47 51.18) = 99.965% kept QB LYS+ 65 - HN VAL 18 6.73 +/- 0.54 3.029% * 0.9012% (0.87 0.02 0.02) = 0.030% QB LYS+ 66 - HN VAL 18 9.70 +/- 0.44 0.312% * 0.8394% (0.81 0.02 0.02) = 0.003% HB2 LEU 71 - HN VAL 18 10.82 +/- 0.34 0.158% * 0.8717% (0.84 0.02 0.02) = 0.002% HB VAL 41 - HN VAL 18 15.13 +/- 0.85 0.022% * 0.6501% (0.62 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 18 17.09 +/- 1.10 0.011% * 0.9960% (0.96 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 18 16.02 +/- 1.00 0.016% * 0.2506% (0.24 0.02 0.02) = 0.000% QB LYS+ 102 - HN VAL 18 20.80 +/- 0.98 0.003% * 0.9698% (0.93 0.02 0.02) = 0.000% HG12 ILE 103 - HN VAL 18 20.27 +/- 1.01 0.004% * 0.4891% (0.47 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 18 20.10 +/- 0.81 0.004% * 0.2506% (0.24 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1270 (0.76, 8.27, 122.56 ppm): 8 chemical-shift based assignments, quality = 0.908, support = 5.18, residual support = 76.3: QG2 VAL 18 - HN VAL 18 2.19 +/- 0.44 96.883% * 71.6773% (0.91 5.20 76.97) = 98.866% kept QD1 ILE 19 - HN VAL 18 5.45 +/- 1.33 2.926% * 27.2180% (0.51 3.55 19.62) = 1.134% kept QD2 LEU 73 - HN VAL 18 7.00 +/- 0.73 0.159% * 0.0727% (0.24 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 18 10.18 +/- 0.78 0.021% * 0.2530% (0.84 0.02 0.02) = 0.000% QG1 VAL 43 - HN VAL 18 11.33 +/- 0.70 0.007% * 0.2910% (0.96 0.02 0.02) = 0.000% QG1 VAL 41 - HN VAL 18 13.44 +/- 0.48 0.003% * 0.2692% (0.89 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 18 15.64 +/- 0.54 0.001% * 0.1094% (0.36 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 18 17.69 +/- 0.66 0.001% * 0.1094% (0.36 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 1271 (0.41, 8.27, 122.56 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 2.25, residual support = 8.61: QB ALA 64 - HN VAL 18 3.24 +/- 0.35 99.970% * 99.8615% (0.84 2.25 8.61) = 100.000% kept QD1 LEU 115 - HN VAL 18 12.83 +/- 1.04 0.030% * 0.1385% (0.13 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1272 (7.24, 8.20, 120.98 ppm): 15 chemical-shift based assignments, quality = 0.432, support = 4.28, residual support = 16.2: HN PHE 59 - HN PHE 60 2.92 +/- 0.11 83.382% * 66.9530% (0.44 4.37 16.48) = 96.008% kept QE PHE 59 - HN THR 118 4.21 +/- 0.49 10.767% * 14.2620% (0.16 2.57 5.85) = 2.641% kept QE PHE 59 - HN PHE 60 4.94 +/- 0.74 5.068% * 15.4868% (0.28 1.57 16.48) = 1.350% kept HN HIS 122 - HN THR 118 6.79 +/- 0.27 0.559% * 0.1467% (0.21 0.02 0.98) = 0.001% HN PHE 59 - HN THR 118 10.19 +/- 0.41 0.048% * 0.1733% (0.25 0.02 5.85) = 0.000% HN LYS+ 66 - HN PHE 60 8.71 +/- 0.33 0.126% * 0.0568% (0.08 0.02 0.02) = 0.000% HN HIS 122 - HN PHE 60 11.67 +/- 0.34 0.021% * 0.2596% (0.37 0.02 0.02) = 0.000% HN LYS+ 66 - HN GLU- 15 12.51 +/- 0.64 0.014% * 0.1217% (0.18 0.02 0.02) = 0.000% QE PHE 59 - HN GLU- 15 17.13 +/- 1.26 0.002% * 0.4214% (0.61 0.02 0.02) = 0.000% HN PHE 59 - HN GLU- 15 19.09 +/- 0.62 0.001% * 0.6572% (0.95 0.02 0.02) = 0.000% HH2 TRP 87 - HN PHE 60 17.41 +/- 0.61 0.002% * 0.2355% (0.34 0.02 0.02) = 0.000% HN HIS 122 - HN GLU- 15 21.11 +/- 0.94 0.001% * 0.5563% (0.80 0.02 0.02) = 0.000% HH2 TRP 87 - HN GLU- 15 21.91 +/- 1.42 0.001% * 0.5045% (0.73 0.02 0.02) = 0.000% HH2 TRP 87 - HN THR 118 17.88 +/- 0.62 0.002% * 0.1331% (0.19 0.02 0.02) = 0.000% HN LYS+ 66 - HN THR 118 14.23 +/- 0.55 0.007% * 0.0321% (0.05 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1273 (7.72, 8.20, 120.98 ppm): 18 chemical-shift based assignments, quality = 0.467, support = 5.39, residual support = 41.6: HN ALA 61 - HN PHE 60 2.50 +/- 0.11 99.976% * 95.1263% (0.47 5.39 41.62) = 100.000% kept HN ALA 61 - HN GLU- 15 15.08 +/- 0.66 0.002% * 0.7559% (1.00 0.02 0.02) = 0.000% HN ALA 61 - HN THR 118 12.76 +/- 0.36 0.006% * 0.1993% (0.26 0.02 0.02) = 0.000% HN TRP 27 - HN GLU- 15 16.75 +/- 1.34 0.001% * 0.5777% (0.76 0.02 0.02) = 0.000% HN ALA 91 - HN PHE 60 15.54 +/- 0.64 0.002% * 0.3496% (0.46 0.02 0.02) = 0.000% HN THR 39 - HN GLU- 15 14.85 +/- 1.88 0.004% * 0.1496% (0.20 0.02 0.02) = 0.000% HE3 TRP 87 - HN PHE 60 16.72 +/- 0.48 0.001% * 0.3060% (0.40 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 118 15.79 +/- 0.64 0.002% * 0.1729% (0.23 0.02 0.02) = 0.000% HN ALA 91 - HN THR 118 17.16 +/- 1.04 0.001% * 0.1976% (0.26 0.02 0.02) = 0.000% HN TRP 27 - HN PHE 60 18.62 +/- 0.57 0.001% * 0.2696% (0.36 0.02 0.02) = 0.000% HD1 TRP 87 - HN PHE 60 15.43 +/- 0.36 0.002% * 0.0618% (0.08 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLU- 15 24.50 +/- 1.24 0.000% * 0.6557% (0.87 0.02 0.02) = 0.000% HN ALA 91 - HN GLU- 15 27.74 +/- 1.04 0.000% * 0.7492% (0.99 0.02 0.02) = 0.000% HN THR 39 - HN PHE 60 19.24 +/- 0.46 0.000% * 0.0698% (0.09 0.02 0.02) = 0.000% HD1 TRP 87 - HN THR 118 17.31 +/- 0.54 0.001% * 0.0349% (0.05 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLU- 15 23.19 +/- 1.04 0.000% * 0.1324% (0.18 0.02 0.02) = 0.000% HN TRP 27 - HN THR 118 24.44 +/- 0.47 0.000% * 0.1523% (0.20 0.02 0.02) = 0.000% HN THR 39 - HN THR 118 20.90 +/- 0.52 0.000% * 0.0395% (0.05 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 1274 (2.97, 8.20, 120.98 ppm): 15 chemical-shift based assignments, quality = 0.467, support = 4.63, residual support = 68.1: O HB3 PHE 60 - HN PHE 60 2.72 +/- 0.41 99.557% * 95.5094% (0.47 4.63 68.07) = 99.999% kept QE LYS+ 106 - HN THR 118 8.95 +/- 1.10 0.162% * 0.2203% (0.25 0.02 2.84) = 0.000% HB2 PHE 97 - HN THR 118 8.15 +/- 0.42 0.209% * 0.1225% (0.14 0.02 0.02) = 0.000% HB2 PHE 97 - HN PHE 60 11.35 +/- 0.46 0.026% * 0.2168% (0.25 0.02 0.02) = 0.000% HB3 PHE 60 - HN THR 118 11.98 +/- 1.13 0.021% * 0.2329% (0.26 0.02 0.02) = 0.000% HB3 PHE 60 - HN GLU- 15 15.28 +/- 1.26 0.005% * 0.8831% (1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HN PHE 60 13.52 +/- 0.76 0.009% * 0.3899% (0.44 0.02 0.02) = 0.000% HB3 TRP 27 - HN GLU- 15 16.50 +/- 1.31 0.003% * 0.4299% (0.49 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 60 15.98 +/- 0.62 0.003% * 0.2006% (0.23 0.02 0.02) = 0.000% HB2 ASN 35 - HN GLU- 15 18.81 +/- 2.03 0.002% * 0.2202% (0.25 0.02 0.02) = 0.000% HB2 PHE 97 - HN GLU- 15 21.07 +/- 1.16 0.001% * 0.4646% (0.53 0.02 0.02) = 0.000% QE LYS+ 106 - HN GLU- 15 24.22 +/- 1.10 0.000% * 0.8354% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - HN THR 118 21.65 +/- 0.51 0.001% * 0.1134% (0.13 0.02 0.02) = 0.000% HB2 ASN 35 - HN PHE 60 22.42 +/- 0.90 0.000% * 0.1028% (0.12 0.02 0.02) = 0.000% HB2 ASN 35 - HN THR 118 23.83 +/- 0.75 0.000% * 0.0581% (0.07 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.01 A, kept. Peak 1275 (3.15, 8.20, 120.98 ppm): 6 chemical-shift based assignments, quality = 0.39, support = 3.96, residual support = 16.5: HB3 PHE 59 - HN PHE 60 3.66 +/- 0.37 98.805% * 96.9371% (0.39 3.96 16.48) = 99.996% kept HB3 PHE 59 - HN THR 118 7.93 +/- 0.40 1.181% * 0.2764% (0.22 0.02 5.85) = 0.003% HB3 PHE 59 - HN GLU- 15 20.11 +/- 0.56 0.004% * 1.0480% (0.84 0.02 0.02) = 0.000% HB3 TRP 49 - HN PHE 60 17.78 +/- 0.57 0.009% * 0.4689% (0.37 0.02 0.02) = 0.000% HB3 TRP 49 - HN GLU- 15 28.09 +/- 1.02 0.001% * 1.0047% (0.80 0.02 0.02) = 0.000% HB3 TRP 49 - HN THR 118 24.35 +/- 0.67 0.001% * 0.2650% (0.21 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.22 A, kept. Peak 1276 (3.37, 8.20, 120.98 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 1277 (8.66, 8.17, 120.70 ppm): 6 chemical-shift based assignments, quality = 0.168, support = 3.27, residual support = 7.01: T HN SER 117 - HN THR 118 2.82 +/- 0.18 99.962% * 97.7507% (0.17 10.00 3.27 7.01) = 99.999% kept T HN SER 117 - HN PHE 60 11.11 +/- 0.48 0.028% * 1.7701% (0.30 10.00 0.02 0.02) = 0.001% HN GLY 16 - HN PHE 60 13.82 +/- 0.63 0.008% * 0.1969% (0.34 1.00 0.02 0.02) = 0.000% HN GLY 16 - HN THR 118 20.86 +/- 0.87 0.001% * 0.1088% (0.19 1.00 0.02 0.02) = 0.000% HN SER 82 - HN PHE 60 20.99 +/- 0.44 0.001% * 0.1117% (0.19 1.00 0.02 0.02) = 0.000% HN SER 82 - HN THR 118 25.07 +/- 0.50 0.000% * 0.0617% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1278 (0.24, 8.17, 120.70 ppm): 2 chemical-shift based assignments, quality = 0.129, support = 4.34, residual support = 34.7: QG2 THR 118 - HN THR 118 3.22 +/- 0.11 99.232% * 99.1716% (0.13 4.34 34.73) = 99.994% kept QG2 THR 118 - HN PHE 60 7.32 +/- 0.33 0.768% * 0.8284% (0.23 0.02 0.02) = 0.006% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1279 (3.90, 8.17, 120.70 ppm): 6 chemical-shift based assignments, quality = 0.107, support = 3.96, residual support = 43.9: O HB THR 118 - HN THR 118 1.97 +/- 0.03 72.452% * 14.6571% (0.05 3.67 34.73) = 58.547% kept O HA PHE 60 - HN PHE 60 2.85 +/- 0.02 7.885% * 77.9476% (0.22 4.63 68.07) = 33.884% kept QB SER 117 - HN THR 118 2.48 +/- 0.19 19.655% * 6.9847% (0.03 3.15 7.01) = 7.569% kept HA PHE 60 - HN THR 118 10.54 +/- 0.59 0.003% * 0.1858% (0.12 0.02 0.02) = 0.000% HB THR 118 - HN PHE 60 10.18 +/- 0.52 0.004% * 0.1446% (0.09 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 11.62 +/- 0.34 0.002% * 0.0802% (0.05 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1280 (3.69, 8.17, 120.70 ppm): 14 chemical-shift based assignments, quality = 0.143, support = 3.73, residual support = 34.5: O HA THR 118 - HN THR 118 2.82 +/- 0.03 91.460% * 35.3706% (0.14 3.71 34.73) = 94.968% kept HA ILE 119 - HN THR 118 5.17 +/- 0.09 2.443% * 56.5618% (0.17 5.06 38.11) = 4.056% kept HD3 PRO 58 - HN PHE 60 4.49 +/- 0.18 5.865% * 5.6561% (0.06 1.43 0.02) = 0.974% HA ILE 119 - HN PHE 60 8.24 +/- 0.34 0.153% * 0.4052% (0.30 0.02 0.02) = 0.002% HA THR 118 - HN PHE 60 11.78 +/- 0.39 0.018% * 0.3453% (0.26 0.02 0.02) = 0.000% HA VAL 75 - HN PHE 60 12.63 +/- 0.38 0.012% * 0.1696% (0.13 0.02 0.02) = 0.000% HA2 GLY 109 - HN PHE 60 13.23 +/- 0.59 0.009% * 0.2026% (0.15 0.02 0.02) = 0.000% HA2 GLY 109 - HN THR 118 12.19 +/- 0.16 0.014% * 0.1119% (0.08 0.02 0.02) = 0.000% HD3 PRO 58 - HN THR 118 11.55 +/- 0.54 0.021% * 0.0437% (0.03 0.02 0.02) = 0.000% HA ALA 84 - HN PHE 60 15.93 +/- 0.42 0.003% * 0.2923% (0.22 0.02 0.02) = 0.000% HB2 TRP 49 - HN PHE 60 17.16 +/- 0.68 0.002% * 0.3774% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HN THR 118 18.65 +/- 0.55 0.001% * 0.1614% (0.12 0.02 0.02) = 0.000% HA VAL 75 - HN THR 118 19.88 +/- 0.37 0.001% * 0.0937% (0.07 0.02 0.02) = 0.000% HB2 TRP 49 - HN THR 118 23.74 +/- 0.75 0.000% * 0.2084% (0.16 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1282 (4.35, 8.18, 120.93 ppm): 18 chemical-shift based assignments, quality = 0.962, support = 0.0199, residual support = 15.9: O HA PHE 59 - HN PHE 60 3.63 +/- 0.02 86.579% * 16.0661% (0.99 0.02 16.48) = 96.339% kept HA ILE 56 - HN PHE 60 5.34 +/- 0.53 10.043% * 2.4844% (0.15 0.02 0.02) = 1.728% kept HA ASP- 113 - HN THR 118 6.52 +/- 0.27 2.665% * 7.8708% (0.48 0.02 0.02) = 1.453% kept HA PHE 59 - HN THR 118 8.77 +/- 0.39 0.454% * 12.9479% (0.80 0.02 5.85) = 0.407% HA ASP- 113 - HN PHE 60 12.76 +/- 0.57 0.048% * 9.7663% (0.60 0.02 0.02) = 0.032% HA ILE 56 - HN THR 118 10.60 +/- 0.74 0.150% * 2.0022% (0.12 0.02 0.02) = 0.021% HA TRP 87 - HN THR 118 17.04 +/- 0.65 0.008% * 7.8708% (0.48 0.02 0.02) = 0.005% HA TRP 87 - HN PHE 60 17.86 +/- 0.38 0.006% * 9.7663% (0.60 0.02 0.02) = 0.004% HA LYS+ 99 - HN THR 118 15.42 +/- 0.38 0.015% * 3.6080% (0.22 0.02 0.02) = 0.004% HA LYS+ 99 - HN PHE 60 16.60 +/- 0.43 0.010% * 4.4769% (0.28 0.02 0.02) = 0.003% HA PHE 59 - HN GLU- 15 18.57 +/- 0.62 0.005% * 6.3895% (0.39 0.02 0.02) = 0.002% HA LYS+ 99 - HN GLU- 15 18.95 +/- 1.74 0.005% * 1.7805% (0.11 0.02 0.02) = 0.001% HA ASN 35 - HN GLU- 15 18.37 +/- 1.84 0.007% * 1.1215% (0.07 0.02 0.02) = 0.001% HA ASN 35 - HN PHE 60 21.59 +/- 0.41 0.002% * 2.8199% (0.17 0.02 0.02) = 0.000% HA ASN 35 - HN THR 118 22.42 +/- 0.49 0.002% * 2.2726% (0.14 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 15 26.59 +/- 1.13 0.001% * 3.8841% (0.24 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 15 21.81 +/- 0.80 0.002% * 0.9881% (0.06 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 15 28.64 +/- 0.87 0.000% * 3.8841% (0.24 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 7 structures by 0.58 A, kept. Peak 1283 (3.91, 8.18, 120.93 ppm): 15 chemical-shift based assignments, quality = 0.736, support = 4.09, residual support = 45.5: O HA PHE 60 - HN PHE 60 2.85 +/- 0.02 30.253% * 78.8667% (0.96 4.63 68.07) = 63.071% kept QB SER 117 - HN THR 118 2.48 +/- 0.19 69.542% * 20.0883% (0.36 3.15 7.01) = 36.929% kept HA LYS+ 121 - HN THR 118 6.85 +/- 0.33 0.167% * 0.0498% (0.14 0.02 8.40) = 0.000% HA PHE 60 - HN THR 118 10.54 +/- 0.59 0.014% * 0.2743% (0.77 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 11.62 +/- 0.34 0.007% * 0.1581% (0.44 0.02 0.02) = 0.000% HB THR 94 - HN PHE 60 10.93 +/- 0.40 0.009% * 0.0477% (0.13 0.02 0.02) = 0.000% HA PHE 60 - HN GLU- 15 15.16 +/- 0.83 0.001% * 0.1354% (0.38 0.02 0.02) = 0.000% HA2 GLY 51 - HN PHE 60 14.13 +/- 0.63 0.002% * 0.0785% (0.22 0.02 0.02) = 0.000% HB THR 94 - HN THR 118 13.13 +/- 0.42 0.003% * 0.0385% (0.11 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 60 14.49 +/- 0.41 0.002% * 0.0618% (0.17 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 118 20.62 +/- 0.58 0.000% * 0.0633% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN GLU- 15 24.54 +/- 0.68 0.000% * 0.0629% (0.18 0.02 0.02) = 0.000% HB THR 94 - HN GLU- 15 23.30 +/- 0.87 0.000% * 0.0190% (0.05 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLU- 15 24.52 +/- 0.97 0.000% * 0.0246% (0.07 0.02 0.02) = 0.000% HA2 GLY 51 - HN GLU- 15 26.65 +/- 1.16 0.000% * 0.0312% (0.09 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1286 (2.26, 8.18, 120.93 ppm): 30 chemical-shift based assignments, quality = 0.383, support = 2.52, residual support = 9.24: QG GLU- 14 - HN GLU- 15 3.29 +/- 0.49 46.963% * 14.5455% (0.36 2.12 1.40) = 46.687% kept QG GLU- 15 - HN GLU- 15 3.39 +/- 0.72 44.666% * 13.7600% (0.32 2.32 10.26) = 42.006% kept HG12 ILE 119 - HN THR 118 5.54 +/- 0.33 2.464% * 66.5584% (0.72 4.94 38.11) = 11.210% kept HB2 ASP- 44 - HN PHE 60 5.87 +/- 0.45 1.987% * 0.3345% (0.89 0.02 2.01) = 0.045% HG12 ILE 119 - HN PHE 60 6.12 +/- 0.33 1.352% * 0.3345% (0.89 0.02 0.02) = 0.031% HB3 PHE 72 - HN PHE 60 7.92 +/- 1.21 0.513% * 0.3600% (0.96 0.02 8.37) = 0.013% HB2 ASP- 105 - HN THR 118 5.73 +/- 0.27 1.791% * 0.0407% (0.11 0.02 4.80) = 0.005% HB3 PHE 72 - HN GLU- 15 10.33 +/- 1.41 0.070% * 0.1432% (0.38 0.02 0.02) = 0.001% QB MET 11 - HN GLU- 15 10.20 +/- 1.08 0.111% * 0.0506% (0.13 0.02 0.02) = 0.000% HB2 ASP- 44 - HN THR 118 13.18 +/- 0.54 0.014% * 0.2696% (0.72 0.02 0.02) = 0.000% QG GLU- 15 - HN PHE 60 14.57 +/- 1.12 0.009% * 0.2987% (0.79 0.02 0.02) = 0.000% HB3 PHE 72 - HN THR 118 15.26 +/- 1.03 0.006% * 0.2901% (0.77 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 60 15.91 +/- 0.48 0.004% * 0.3697% (0.98 0.02 0.02) = 0.000% QG GLU- 14 - HN PHE 60 16.48 +/- 1.25 0.003% * 0.3443% (0.91 0.02 0.02) = 0.000% HB2 ASP- 105 - HN PHE 60 12.40 +/- 0.56 0.020% * 0.0505% (0.13 0.02 0.02) = 0.000% HG3 MET 92 - HN PHE 60 14.67 +/- 0.62 0.006% * 0.1534% (0.41 0.02 0.02) = 0.000% QG GLN 90 - HN THR 118 17.83 +/- 1.96 0.003% * 0.2980% (0.79 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 15 15.56 +/- 0.75 0.004% * 0.1330% (0.35 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLU- 15 15.14 +/- 1.46 0.006% * 0.0781% (0.21 0.02 0.02) = 0.000% HG3 MET 92 - HN THR 118 17.26 +/- 1.32 0.003% * 0.1236% (0.33 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 118 20.68 +/- 1.37 0.001% * 0.2407% (0.64 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 60 20.87 +/- 0.62 0.001% * 0.1963% (0.52 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 15 19.56 +/- 0.67 0.001% * 0.1330% (0.35 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 118 24.00 +/- 0.86 0.000% * 0.2775% (0.74 0.02 0.02) = 0.000% QB MET 11 - HN PHE 60 23.61 +/- 2.04 0.000% * 0.1272% (0.34 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 15 24.89 +/- 1.51 0.000% * 0.1470% (0.39 0.02 0.02) = 0.000% HB2 GLU- 29 - HN THR 118 26.50 +/- 0.71 0.000% * 0.1582% (0.42 0.02 0.02) = 0.000% QB MET 11 - HN THR 118 30.24 +/- 2.34 0.000% * 0.1025% (0.27 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 15 28.42 +/- 1.53 0.000% * 0.0610% (0.16 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 15 24.07 +/- 1.23 0.000% * 0.0201% (0.05 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.01 A, kept. Peak 1287 (1.99, 8.18, 120.93 ppm): 30 chemical-shift based assignments, quality = 0.206, support = 1.73, residual support = 7.26: O QB GLU- 15 - HN GLU- 15 3.01 +/- 0.33 83.957% * 9.5328% (0.06 2.16 10.26) = 69.913% kept QB GLU- 114 - HN THR 118 4.56 +/- 0.59 10.809% * 26.3098% (0.48 0.75 0.33) = 24.841% kept HG3 PRO 58 - HN PHE 60 6.54 +/- 0.29 1.023% * 42.9519% (0.89 0.67 0.02) = 3.839% kept HB2 LEU 115 - HN THR 118 5.84 +/- 0.31 1.882% * 8.0139% (0.69 0.16 0.02) = 1.317% kept HB2 LEU 115 - HN PHE 60 7.57 +/- 0.71 0.407% * 1.2450% (0.86 0.02 0.02) = 0.044% HB VAL 18 - HN PHE 60 7.76 +/- 0.79 0.389% * 0.3579% (0.25 0.02 3.03) = 0.012% HB ILE 19 - HN GLU- 15 8.54 +/- 1.01 0.274% * 0.3921% (0.27 0.02 0.02) = 0.009% HB2 GLN 17 - HN GLU- 15 6.76 +/- 0.50 0.880% * 0.0881% (0.06 0.02 0.74) = 0.007% HB2 LEU 67 - HN PHE 60 10.64 +/- 1.08 0.052% * 0.6986% (0.48 0.02 0.02) = 0.003% QB GLU- 114 - HN PHE 60 11.01 +/- 0.68 0.042% * 0.8706% (0.60 0.02 0.02) = 0.003% HG2 PRO 68 - HN GLU- 15 11.90 +/- 2.42 0.044% * 0.4362% (0.30 0.02 0.02) = 0.002% HB ILE 19 - HN PHE 60 12.52 +/- 0.72 0.019% * 0.9859% (0.68 0.02 0.02) = 0.002% HB2 LEU 67 - HN GLU- 15 11.62 +/- 1.87 0.067% * 0.2779% (0.19 0.02 0.02) = 0.002% HG3 PRO 58 - HN THR 118 13.06 +/- 0.66 0.016% * 1.0374% (0.72 0.02 0.02) = 0.001% HG2 PRO 68 - HN PHE 60 14.12 +/- 0.99 0.011% * 1.0969% (0.76 0.02 0.02) = 0.001% HB VAL 18 - HN GLU- 15 10.34 +/- 0.49 0.063% * 0.1423% (0.10 0.02 0.02) = 0.001% HB2 GLN 17 - HN PHE 60 11.30 +/- 0.69 0.036% * 0.2215% (0.15 0.02 0.02) = 0.001% HB2 LEU 67 - HN THR 118 14.61 +/- 1.94 0.009% * 0.5630% (0.39 0.02 0.02) = 0.000% HG2 PRO 68 - HN THR 118 17.77 +/- 2.29 0.004% * 0.8840% (0.61 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 60 14.81 +/- 0.56 0.007% * 0.2215% (0.15 0.02 0.02) = 0.000% HB VAL 18 - HN THR 118 17.29 +/- 1.28 0.003% * 0.2884% (0.20 0.02 0.02) = 0.000% HB ILE 19 - HN THR 118 20.50 +/- 0.44 0.001% * 0.7946% (0.55 0.02 0.02) = 0.000% HG3 PRO 58 - HN GLU- 15 20.96 +/- 0.77 0.001% * 0.5119% (0.35 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 15 19.88 +/- 1.49 0.001% * 0.1587% (0.11 0.02 0.02) = 0.000% HB2 LEU 115 - HN GLU- 15 24.00 +/- 1.05 0.000% * 0.4952% (0.34 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 118 20.69 +/- 0.66 0.001% * 0.1785% (0.12 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 118 20.83 +/- 1.01 0.001% * 0.1785% (0.12 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 60 23.66 +/- 0.59 0.000% * 0.3991% (0.28 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 15 24.93 +/- 1.07 0.000% * 0.3462% (0.24 0.02 0.02) = 0.000% HB3 GLU- 25 - HN THR 118 29.36 +/- 0.45 0.000% * 0.3216% (0.22 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1288 (1.69, 8.20, 120.98 ppm): 30 chemical-shift based assignments, quality = 0.155, support = 0.0192, residual support = 0.228: QG1 ILE 56 - HN PHE 60 4.86 +/- 0.51 83.500% * 0.7483% (0.09 0.02 0.02) = 67.916% kept QD LYS+ 106 - HN THR 118 9.02 +/- 1.12 3.428% * 1.7847% (0.22 0.02 2.84) = 6.650% kept HG3 PRO 93 - HN PHE 60 9.66 +/- 0.80 1.587% * 2.8896% (0.36 0.02 0.02) = 4.984% kept HB2 LEU 123 - HN THR 118 8.99 +/- 0.51 2.521% * 1.7109% (0.21 0.02 0.02) = 4.689% kept HD2 LYS+ 111 - HN THR 118 9.69 +/- 0.68 1.500% * 2.0944% (0.26 0.02 0.02) = 3.415% kept HB2 LEU 73 - HN PHE 60 11.33 +/- 0.43 0.621% * 3.6490% (0.45 0.02 0.89) = 2.462% kept HB2 LEU 73 - HN GLU- 15 13.07 +/- 1.06 0.271% * 7.8187% (0.97 0.02 0.02) = 2.304% kept QG1 ILE 56 - HN THR 118 8.13 +/- 0.52 4.840% * 0.4228% (0.05 0.02 0.02) = 2.225% kept HB3 MET 92 - HN PHE 60 12.49 +/- 0.50 0.320% * 3.7811% (0.47 0.02 0.02) = 1.317% kept HB2 LEU 123 - HN PHE 60 13.12 +/- 0.48 0.240% * 3.0277% (0.37 0.02 0.02) = 0.789% QD LYS+ 106 - HN PHE 60 13.49 +/- 0.54 0.217% * 3.1583% (0.39 0.02 0.02) = 0.744% HD2 LYS+ 111 - HN PHE 60 14.38 +/- 0.68 0.129% * 3.7063% (0.46 0.02 0.02) = 0.520% QD LYS+ 99 - HN THR 118 13.12 +/- 0.59 0.230% * 1.7109% (0.21 0.02 0.02) = 0.428% HB3 MET 92 - HN THR 118 15.10 +/- 1.24 0.115% * 2.1367% (0.26 0.02 0.02) = 0.268% HG3 PRO 93 - HN THR 118 14.22 +/- 0.42 0.147% * 1.6329% (0.20 0.02 0.02) = 0.261% QD LYS+ 99 - HN PHE 60 15.96 +/- 0.68 0.075% * 3.0277% (0.37 0.02 0.02) = 0.247% QD LYS+ 99 - HN GLU- 15 18.78 +/- 1.51 0.031% * 6.4873% (0.80 0.02 0.02) = 0.217% HB2 LEU 123 - HN GLU- 15 21.95 +/- 1.09 0.011% * 6.4873% (0.80 0.02 0.02) = 0.078% QD LYS+ 38 - HN GLU- 15 18.53 +/- 1.89 0.039% * 1.8037% (0.22 0.02 0.02) = 0.077% HB2 LEU 73 - HN THR 118 18.12 +/- 0.43 0.034% * 2.0621% (0.25 0.02 0.02) = 0.077% QD LYS+ 102 - HN THR 118 16.81 +/- 0.85 0.056% * 1.2097% (0.15 0.02 0.02) = 0.074% QD LYS+ 106 - HN GLU- 15 23.84 +/- 1.08 0.007% * 6.7671% (0.84 0.02 0.02) = 0.050% QD LYS+ 102 - HN PHE 60 20.38 +/- 0.54 0.017% * 2.1407% (0.26 0.02 0.02) = 0.040% HG3 PRO 93 - HN GLU- 15 24.45 +/- 1.22 0.006% * 6.1915% (0.76 0.02 0.02) = 0.040% QG1 ILE 56 - HN GLU- 15 19.80 +/- 0.62 0.020% * 1.6033% (0.20 0.02 0.02) = 0.034% QD LYS+ 102 - HN GLU- 15 24.15 +/- 1.50 0.007% * 4.5868% (0.57 0.02 0.02) = 0.034% HB3 MET 92 - HN GLU- 15 26.60 +/- 1.12 0.003% * 8.1017% (1.00 0.02 0.02) = 0.031% HD2 LYS+ 111 - HN GLU- 15 31.03 +/- 0.85 0.001% * 7.9413% (0.98 0.02 0.02) = 0.012% QD LYS+ 38 - HN PHE 60 21.68 +/- 0.42 0.012% * 0.8418% (0.10 0.02 0.02) = 0.011% QD LYS+ 38 - HN THR 118 21.03 +/- 0.61 0.014% * 0.4757% (0.06 0.02 0.02) = 0.007% Distance limit 4.13 A violated in 12 structures by 0.63 A, eliminated. Peak unassigned. Peak 1289 (1.41, 8.20, 120.98 ppm): 33 chemical-shift based assignments, quality = 0.244, support = 2.62, residual support = 41.4: QB ALA 61 - HN PHE 60 4.08 +/- 0.09 71.390% * 72.3169% (0.25 2.63 41.62) = 99.499% kept HG12 ILE 19 - HN GLU- 15 6.60 +/- 1.06 6.757% * 1.8712% (0.84 0.02 0.02) = 0.244% HD3 LYS+ 121 - HN THR 118 6.09 +/- 1.52 14.045% * 0.5454% (0.24 0.02 8.40) = 0.148% QB ALA 12 - HN GLU- 15 7.08 +/- 0.85 3.940% * 0.8408% (0.38 0.02 0.02) = 0.064% QB ALA 110 - HN PHE 60 8.38 +/- 0.59 1.061% * 0.7990% (0.36 0.02 0.02) = 0.016% HB3 LYS+ 74 - HN PHE 60 9.98 +/- 0.65 0.358% * 0.9377% (0.42 0.02 0.02) = 0.006% HB3 LEU 67 - HN GLU- 15 11.72 +/- 2.06 0.271% * 0.8408% (0.38 0.02 0.02) = 0.004% QG LYS+ 66 - HN PHE 60 8.71 +/- 0.91 0.904% * 0.2328% (0.10 0.02 0.02) = 0.004% QB ALA 61 - HN GLU- 15 11.84 +/- 0.70 0.131% * 1.1786% (0.53 0.02 0.02) = 0.003% QB ALA 110 - HN THR 118 10.08 +/- 0.24 0.317% * 0.4515% (0.20 0.02 0.02) = 0.003% HB3 LYS+ 74 - HN GLU- 15 13.82 +/- 0.59 0.048% * 2.0091% (0.90 0.02 0.02) = 0.002% HB3 LEU 67 - HN PHE 60 11.13 +/- 0.86 0.204% * 0.3924% (0.18 0.02 0.02) = 0.002% HD3 LYS+ 121 - HN PHE 60 13.95 +/- 0.94 0.051% * 0.9651% (0.43 0.02 0.02) = 0.001% HG12 ILE 19 - HN PHE 60 14.13 +/- 0.98 0.044% * 0.8733% (0.39 0.02 0.02) = 0.001% QB LEU 98 - HN PHE 60 14.11 +/- 0.36 0.042% * 0.6764% (0.30 0.02 0.02) = 0.001% QB ALA 61 - HN THR 118 12.50 +/- 0.28 0.088% * 0.3108% (0.14 0.02 0.02) = 0.001% QG LYS+ 66 - HN GLU- 15 13.68 +/- 0.76 0.053% * 0.4988% (0.22 0.02 0.02) = 0.001% QB LEU 98 - HN THR 118 13.38 +/- 0.33 0.058% * 0.3822% (0.17 0.02 0.02) = 0.000% QG LYS+ 66 - HN THR 118 11.99 +/- 0.79 0.124% * 0.1315% (0.06 0.02 0.02) = 0.000% QB LEU 98 - HN GLU- 15 17.94 +/- 1.40 0.011% * 1.4492% (0.65 0.02 0.02) = 0.000% HB2 LEU 80 - HN PHE 60 17.51 +/- 1.10 0.012% * 1.0363% (0.46 0.02 0.02) = 0.000% HG LEU 80 - HN PHE 60 17.21 +/- 1.12 0.014% * 0.7592% (0.34 0.02 0.02) = 0.000% HB3 LEU 67 - HN THR 118 14.73 +/- 1.74 0.042% * 0.2217% (0.10 0.02 0.02) = 0.000% HG LEU 80 - HN GLU- 15 19.93 +/- 1.22 0.005% * 1.6267% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLU- 15 21.31 +/- 1.17 0.004% * 2.2204% (0.99 0.02 0.02) = 0.000% QB ALA 110 - HN GLU- 15 21.86 +/- 0.66 0.003% * 1.7120% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLU- 15 24.51 +/- 2.26 0.002% * 2.0680% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN THR 118 19.09 +/- 0.43 0.007% * 0.5299% (0.24 0.02 0.02) = 0.000% QB ALA 12 - HN PHE 60 19.98 +/- 1.31 0.005% * 0.3924% (0.18 0.02 0.02) = 0.000% HB2 LEU 80 - HN THR 118 22.64 +/- 0.95 0.003% * 0.5856% (0.26 0.02 0.02) = 0.000% HG12 ILE 19 - HN THR 118 22.18 +/- 0.65 0.003% * 0.4935% (0.22 0.02 0.02) = 0.000% HG LEU 80 - HN THR 118 22.96 +/- 1.17 0.002% * 0.4290% (0.19 0.02 0.02) = 0.000% QB ALA 12 - HN THR 118 26.29 +/- 1.69 0.001% * 0.2217% (0.10 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1291 (1.28, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.895, support = 3.83, residual support = 26.1: O QB ALA 34 - HN ALA 34 1.98 +/- 0.07 99.464% * 96.3365% (0.89 3.83 26.11) = 99.998% kept QG2 THR 23 - HN LEU 80 5.75 +/- 0.84 0.225% * 0.4979% (0.89 0.02 9.28) = 0.001% QG2 THR 39 - HN ALA 34 5.45 +/- 0.25 0.246% * 0.1559% (0.28 0.02 10.69) = 0.000% QG2 THR 77 - HN LEU 80 7.42 +/- 0.74 0.047% * 0.1118% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 34 8.85 +/- 0.31 0.013% * 0.2951% (0.52 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 14.05 +/- 0.78 0.001% * 0.5559% (0.99 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 13.89 +/- 1.05 0.001% * 0.3648% (0.65 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 80 12.46 +/- 0.81 0.002% * 0.1397% (0.25 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 15.55 +/- 0.39 0.000% * 0.4505% (0.80 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 17.93 +/- 0.84 0.000% * 0.4073% (0.72 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 17.72 +/- 0.46 0.000% * 0.1249% (0.22 0.02 0.02) = 0.000% QG2 THR 39 - HN LEU 80 18.34 +/- 0.55 0.000% * 0.1397% (0.25 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 34 21.30 +/- 0.67 0.000% * 0.1559% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN LEU 80 26.78 +/- 0.57 0.000% * 0.2643% (0.47 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1292 (4.12, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.563, support = 3.65, residual support = 26.2: O HA ALA 34 - HN ALA 34 2.76 +/- 0.01 97.256% * 46.3250% (0.56 3.63 26.11) = 97.840% kept HA LYS+ 81 - HN LEU 80 5.28 +/- 0.12 2.009% * 49.4214% (0.47 4.65 32.37) = 2.156% kept HA GLU- 36 - HN ALA 34 6.88 +/- 0.07 0.409% * 0.1854% (0.41 0.02 0.02) = 0.002% HA ASN 28 - HN ALA 34 7.75 +/- 0.23 0.203% * 0.3447% (0.76 0.02 0.02) = 0.002% HA1 GLY 101 - HN ALA 34 9.48 +/- 1.74 0.103% * 0.1693% (0.37 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 80 12.04 +/- 0.28 0.014% * 0.3088% (0.68 0.02 0.53) = 0.000% HA ARG+ 54 - HN LEU 80 19.64 +/- 1.25 0.001% * 0.3960% (0.88 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 21.32 +/- 1.35 0.001% * 0.4164% (0.92 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 21.04 +/- 0.52 0.001% * 0.3275% (0.72 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 20.60 +/- 0.41 0.001% * 0.2373% (0.52 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 20.57 +/- 0.48 0.001% * 0.2287% (0.51 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 21.66 +/- 0.96 0.000% * 0.2934% (0.65 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 20.60 +/- 2.47 0.001% * 0.1516% (0.34 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 26.47 +/- 1.14 0.000% * 0.4421% (0.98 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 24.35 +/- 0.41 0.000% * 0.1661% (0.37 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 24.60 +/- 0.69 0.000% * 0.1125% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 25.36 +/- 0.91 0.000% * 0.1007% (0.22 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 32.38 +/- 0.96 0.000% * 0.3729% (0.82 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1293 (4.00, 8.08, 121.56 ppm): 22 chemical-shift based assignments, quality = 0.955, support = 6.75, residual support = 45.1: O HA LYS+ 33 - HN ALA 34 3.62 +/- 0.01 77.639% * 77.3408% (0.99 6.85 47.59) = 94.756% kept HA GLN 32 - HN ALA 34 4.69 +/- 0.14 16.705% * 19.8488% (0.34 5.10 0.49) = 5.233% kept HB2 SER 82 - HN LEU 80 7.29 +/- 0.63 1.404% * 0.1932% (0.85 0.02 0.13) = 0.004% HA GLU- 29 - HN ALA 34 7.39 +/- 0.18 1.083% * 0.2260% (0.99 0.02 0.02) = 0.004% HB2 SER 37 - HN ALA 34 6.51 +/- 0.28 2.412% * 0.0399% (0.17 0.02 0.02) = 0.002% HA VAL 70 - HN ALA 34 8.46 +/- 0.36 0.499% * 0.1825% (0.80 0.02 0.02) = 0.001% HA SER 48 - HN LEU 80 11.05 +/- 1.01 0.123% * 0.1238% (0.54 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 34 12.66 +/- 0.69 0.045% * 0.2235% (0.98 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 14.74 +/- 0.31 0.017% * 0.2024% (0.89 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 13.30 +/- 0.49 0.033% * 0.0766% (0.34 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 16.10 +/- 0.61 0.010% * 0.2001% (0.88 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 18.89 +/- 1.21 0.004% * 0.2157% (0.94 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 20.41 +/- 0.41 0.002% * 0.2024% (0.89 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 16.15 +/- 0.95 0.011% * 0.0404% (0.18 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 18.49 +/- 0.33 0.004% * 0.0697% (0.30 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 21.54 +/- 0.44 0.002% * 0.1635% (0.72 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 22.61 +/- 0.62 0.001% * 0.1825% (0.80 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 21.75 +/- 0.41 0.002% * 0.0856% (0.37 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 25.16 +/- 1.14 0.001% * 0.1635% (0.72 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 25.00 +/- 0.64 0.001% * 0.1383% (0.61 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 24.37 +/- 0.52 0.001% * 0.0358% (0.16 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 26.92 +/- 0.44 0.000% * 0.0451% (0.20 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1294 (1.37, 8.08, 121.56 ppm): 30 chemical-shift based assignments, quality = 0.762, support = 5.76, residual support = 47.6: HG3 LYS+ 33 - HN ALA 34 3.40 +/- 0.26 94.914% * 92.8810% (0.76 5.76 47.59) = 99.987% kept QB ALA 84 - HN LEU 80 5.98 +/- 0.35 3.748% * 0.2291% (0.54 0.02 0.02) = 0.010% HB VAL 42 - HN ALA 34 9.72 +/- 0.38 0.192% * 0.3523% (0.83 0.02 0.02) = 0.001% HB3 LEU 73 - HN ALA 34 10.10 +/- 0.52 0.157% * 0.3782% (0.89 0.02 0.02) = 0.001% QB LEU 98 - HN ALA 34 8.26 +/- 0.35 0.519% * 0.0739% (0.17 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 34 10.36 +/- 0.84 0.141% * 0.2053% (0.49 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 80 11.33 +/- 0.61 0.081% * 0.3388% (0.80 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 34 14.27 +/- 2.70 0.075% * 0.1583% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 34 14.20 +/- 1.63 0.026% * 0.3893% (0.92 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 80 12.79 +/- 1.17 0.047% * 0.0942% (0.22 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 80 15.46 +/- 1.02 0.013% * 0.2444% (0.58 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 34 17.23 +/- 0.41 0.006% * 0.4208% (1.00 0.02 0.02) = 0.000% HB VAL 42 - HN LEU 80 16.97 +/- 0.60 0.007% * 0.3155% (0.75 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 34 16.52 +/- 0.28 0.008% * 0.2558% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 34 18.67 +/- 1.06 0.004% * 0.3523% (0.83 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 80 16.58 +/- 0.87 0.008% * 0.1839% (0.44 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 34 15.31 +/- 0.85 0.014% * 0.1052% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 80 19.40 +/- 1.58 0.004% * 0.2887% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 80 19.63 +/- 0.77 0.003% * 0.3769% (0.89 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 34 17.77 +/- 1.44 0.005% * 0.1583% (0.37 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 34 15.57 +/- 0.72 0.011% * 0.0739% (0.17 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 80 16.04 +/- 0.46 0.009% * 0.0662% (0.16 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 34 21.89 +/- 0.82 0.001% * 0.2728% (0.65 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 80 21.37 +/- 2.66 0.002% * 0.1418% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 80 23.13 +/- 1.31 0.001% * 0.3155% (0.75 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 80 23.82 +/- 1.04 0.001% * 0.3487% (0.82 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 80 25.73 +/- 1.14 0.001% * 0.3645% (0.86 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 80 20.02 +/- 0.74 0.003% * 0.0662% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 34 28.16 +/- 0.63 0.000% * 0.4070% (0.96 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 80 27.44 +/- 0.85 0.000% * 0.1418% (0.34 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 3 structures by 0.26 A, kept. Peak 1295 (1.87, 8.08, 121.56 ppm): 26 chemical-shift based assignments, quality = 0.725, support = 5.97, residual support = 47.4: QB LYS+ 33 - HN ALA 34 2.81 +/- 0.15 96.690% * 53.6561% (0.72 6.00 47.59) = 98.573% kept QB LYS+ 81 - HN LEU 80 5.55 +/- 0.28 1.757% * 42.5740% (0.78 4.45 32.37) = 1.422% kept HB3 GLN 30 - HN ALA 34 5.80 +/- 0.25 1.377% * 0.1693% (0.69 0.02 0.02) = 0.004% HB3 LYS+ 38 - HN ALA 34 8.86 +/- 0.11 0.103% * 0.2137% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 80 11.76 +/- 2.07 0.030% * 0.1767% (0.72 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 12.90 +/- 0.50 0.011% * 0.1516% (0.61 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 15.34 +/- 0.37 0.004% * 0.2210% (0.89 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 15.68 +/- 0.75 0.004% * 0.1979% (0.80 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 15.11 +/- 0.36 0.004% * 0.1296% (0.52 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 15.14 +/- 0.59 0.004% * 0.1199% (0.49 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 15.63 +/- 1.52 0.004% * 0.1161% (0.47 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 16.78 +/- 0.54 0.002% * 0.1603% (0.65 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 16.56 +/- 0.48 0.002% * 0.1495% (0.61 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 18.68 +/- 1.34 0.001% * 0.2130% (0.86 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 19.97 +/- 0.42 0.001% * 0.2137% (0.87 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 20.60 +/- 1.49 0.001% * 0.1250% (0.51 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 20.19 +/- 0.60 0.001% * 0.1161% (0.47 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 23.64 +/- 0.74 0.000% * 0.2378% (0.96 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 23.85 +/- 1.31 0.000% * 0.1973% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 22.24 +/- 0.74 0.000% * 0.1339% (0.54 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 26.21 +/- 0.40 0.000% * 0.1914% (0.78 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 23.07 +/- 1.10 0.000% * 0.0753% (0.30 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 23.59 +/- 0.59 0.000% * 0.0841% (0.34 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 25.66 +/- 0.59 0.000% * 0.1296% (0.52 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 27.01 +/- 0.75 0.000% * 0.1074% (0.44 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 28.39 +/- 1.11 0.000% * 0.1395% (0.56 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1296 (4.83, 8.09, 121.65 ppm): 10 chemical-shift based assignments, quality = 0.493, support = 7.5, residual support = 81.6: O HA LEU 80 - HN LEU 80 2.47 +/- 0.23 96.848% * 50.6963% (0.50 7.57 82.38) = 99.055% kept HA THR 23 - HN LEU 80 4.68 +/- 0.77 2.624% * 13.2182% (0.85 1.16 9.28) = 0.700% HA ASP- 78 - HN LEU 80 6.80 +/- 0.39 0.343% * 35.3200% (0.94 2.78 1.31) = 0.245% HB THR 23 - HN LEU 80 7.26 +/- 0.74 0.179% * 0.0955% (0.36 0.02 9.28) = 0.000% HA THR 23 - HN ALA 34 16.10 +/- 0.15 0.001% * 0.1887% (0.70 0.02 0.02) = 0.000% HB THR 23 - HN ALA 34 15.26 +/- 0.69 0.002% * 0.0790% (0.29 0.02 0.02) = 0.000% HA LEU 80 - HN ALA 34 17.95 +/- 0.71 0.001% * 0.1107% (0.41 0.02 0.02) = 0.000% HA ASP- 105 - HN ALA 34 17.60 +/- 0.34 0.001% * 0.0369% (0.14 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 24.04 +/- 0.35 0.000% * 0.2100% (0.78 0.02 0.02) = 0.000% HA ASP- 105 - HN LEU 80 22.13 +/- 0.73 0.000% * 0.0446% (0.17 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 1297 (4.26, 8.09, 121.65 ppm): 20 chemical-shift based assignments, quality = 0.757, support = 5.39, residual support = 48.0: O HA GLU- 79 - HN LEU 80 3.08 +/- 0.28 98.559% * 95.9931% (0.76 5.39 47.98) = 99.996% kept HA THR 39 - HN ALA 34 6.96 +/- 0.19 0.835% * 0.3188% (0.68 0.02 10.69) = 0.003% HB THR 77 - HN LEU 80 8.47 +/- 0.73 0.462% * 0.1372% (0.29 0.02 0.02) = 0.001% HA SER 85 - HN LEU 80 11.25 +/- 0.29 0.050% * 0.1372% (0.29 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 80 12.51 +/- 0.74 0.034% * 0.1108% (0.24 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 34 12.85 +/- 0.34 0.022% * 0.1511% (0.32 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 80 17.00 +/- 1.17 0.006% * 0.4357% (0.93 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 80 18.67 +/- 0.90 0.003% * 0.4205% (0.89 0.02 0.02) = 0.000% HA MET 11 - HN ALA 34 18.68 +/- 4.26 0.012% * 0.0818% (0.17 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 34 15.02 +/- 0.41 0.009% * 0.0916% (0.20 0.02 0.02) = 0.000% HA ALA 57 - HN ALA 34 20.57 +/- 0.70 0.001% * 0.3602% (0.77 0.02 0.02) = 0.000% HA ILE 103 - HN LEU 80 19.62 +/- 0.60 0.002% * 0.1827% (0.39 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 34 21.25 +/- 0.33 0.001% * 0.2943% (0.63 0.02 0.02) = 0.000% HA THR 39 - HN LEU 80 23.49 +/- 0.50 0.001% * 0.3856% (0.82 0.02 0.02) = 0.000% HA SER 85 - HN ALA 34 21.21 +/- 0.40 0.001% * 0.1134% (0.24 0.02 0.02) = 0.000% HB THR 77 - HN ALA 34 22.82 +/- 0.52 0.001% * 0.1134% (0.24 0.02 0.02) = 0.000% HA SER 117 - HN ALA 34 24.06 +/- 0.66 0.001% * 0.1022% (0.22 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 34 29.82 +/- 0.47 0.000% * 0.3477% (0.74 0.02 0.02) = 0.000% HA MET 11 - HN LEU 80 27.28 +/- 4.24 0.000% * 0.0990% (0.21 0.02 0.02) = 0.000% HA SER 117 - HN LEU 80 27.99 +/- 1.01 0.000% * 0.1236% (0.26 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1298 (2.15, 8.09, 121.65 ppm): 12 chemical-shift based assignments, quality = 0.79, support = 5.45, residual support = 48.0: HB3 GLU- 79 - HN LEU 80 2.21 +/- 0.56 98.074% * 96.6857% (0.79 5.45 47.98) = 99.994% kept QB GLU- 36 - HN ALA 34 5.11 +/- 0.15 1.708% * 0.3152% (0.70 0.02 0.02) = 0.006% HB3 GLU- 29 - HN ALA 34 8.33 +/- 0.37 0.092% * 0.3506% (0.78 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 11.64 +/- 1.78 0.025% * 0.3923% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 34 8.71 +/- 0.10 0.066% * 0.1085% (0.24 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 10.12 +/- 0.66 0.025% * 0.2686% (0.60 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 13.11 +/- 0.63 0.006% * 0.3248% (0.72 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 14.39 +/- 0.48 0.003% * 0.4241% (0.94 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 20.40 +/- 0.39 0.000% * 0.3812% (0.85 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 18.95 +/- 0.42 0.001% * 0.2935% (0.65 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 24.55 +/- 0.67 0.000% * 0.3244% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LEU 80 26.57 +/- 0.40 0.000% * 0.1312% (0.29 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1300 (8.37, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.799, support = 3.93, residual support = 18.4: T HN ASN 35 - HN ALA 34 2.70 +/- 0.03 99.987% * 98.7794% (0.80 10.00 3.93 18.35) = 100.000% kept HN ALA 12 - HN ALA 34 17.66 +/- 3.80 0.005% * 0.1223% (0.99 1.00 0.02 0.02) = 0.000% T HN ASN 35 - HN LEU 80 19.95 +/- 0.37 0.001% * 0.8847% (0.72 10.00 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 13.99 +/- 0.30 0.005% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 17.81 +/- 0.65 0.001% * 0.0246% (0.20 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 26.20 +/- 3.61 0.000% * 0.1095% (0.89 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 23.15 +/- 0.94 0.000% * 0.0246% (0.20 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 23.75 +/- 0.52 0.000% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1301 (7.29, 8.08, 121.56 ppm): 10 chemical-shift based assignments, quality = 0.892, support = 5.02, residual support = 32.4: HN LYS+ 81 - HN LEU 80 3.48 +/- 0.38 99.124% * 98.3094% (0.89 5.02 32.37) = 99.999% kept HE3 TRP 27 - HN ALA 34 8.43 +/- 0.24 0.555% * 0.0976% (0.22 0.02 0.02) = 0.001% HE3 TRP 27 - HN LEU 80 10.21 +/- 0.59 0.231% * 0.0875% (0.20 0.02 4.03) = 0.000% QD PHE 60 - HN ALA 34 13.26 +/- 0.65 0.042% * 0.3512% (0.80 0.02 0.02) = 0.000% QD PHE 60 - HN LEU 80 14.10 +/- 0.58 0.030% * 0.3145% (0.72 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 20.27 +/- 0.50 0.003% * 0.4376% (1.00 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 16.87 +/- 0.44 0.009% * 0.1354% (0.31 0.02 0.02) = 0.000% QD PHE 55 - HN LEU 80 20.54 +/- 1.22 0.003% * 0.0688% (0.16 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 23.83 +/- 0.63 0.001% * 0.1212% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 34 24.74 +/- 0.67 0.001% * 0.0768% (0.17 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.01 A, kept. Peak 1302 (3.85, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.642, support = 1.29, residual support = 8.55: HB THR 39 - HN ALA 34 4.31 +/- 0.23 47.997% * 51.3526% (0.61 1.50 10.69) = 79.886% kept HA GLN 30 - HN ALA 34 4.81 +/- 0.30 25.702% * 20.7235% (0.80 0.46 0.02) = 17.263% kept HB3 SER 82 - HN LEU 80 6.65 +/- 0.50 4.000% * 19.1661% (0.82 0.41 0.13) = 2.485% kept HB3 SER 37 - HN ALA 34 4.91 +/- 0.18 22.036% * 0.5061% (0.45 0.02 0.02) = 0.361% QB SER 13 - HN ALA 34 14.63 +/- 2.44 0.068% * 0.7303% (0.65 0.02 0.02) = 0.002% HA ILE 89 - HN LEU 80 12.21 +/- 0.66 0.099% * 0.4533% (0.40 0.02 0.02) = 0.001% HA GLN 30 - HN LEU 80 15.14 +/- 0.39 0.026% * 0.8096% (0.72 0.02 0.02) = 0.001% HD3 PRO 52 - HN LEU 80 17.35 +/- 0.97 0.013% * 0.8771% (0.78 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 80 15.60 +/- 1.25 0.027% * 0.3795% (0.34 0.02 0.02) = 0.000% HB3 SER 82 - HN ALA 34 18.30 +/- 0.86 0.009% * 1.0421% (0.92 0.02 0.02) = 0.000% QB SER 13 - HN LEU 80 21.84 +/- 2.53 0.005% * 0.6541% (0.58 0.02 0.02) = 0.000% HB THR 39 - HN LEU 80 21.06 +/- 0.54 0.004% * 0.6133% (0.54 0.02 0.02) = 0.000% HA ILE 89 - HN ALA 34 20.66 +/- 0.34 0.004% * 0.5061% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN LEU 80 22.90 +/- 0.51 0.002% * 0.4533% (0.40 0.02 0.02) = 0.000% HB THR 118 - HN ALA 34 20.34 +/- 0.46 0.004% * 0.1742% (0.15 0.02 0.02) = 0.000% HB2 CYS 53 - HN ALA 34 24.05 +/- 0.73 0.002% * 0.4237% (0.37 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 34 28.55 +/- 0.44 0.001% * 0.9792% (0.87 0.02 0.02) = 0.000% HB THR 118 - HN LEU 80 22.88 +/- 1.00 0.002% * 0.1560% (0.14 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1303 (3.60, 8.08, 121.56 ppm): 4 chemical-shift based assignments, quality = 0.762, support = 1.62, residual support = 4.94: HA LEU 31 - HN ALA 34 3.06 +/- 0.16 97.151% * 97.7926% (0.76 1.62 4.94) = 99.984% kept HA THR 77 - HN LEU 80 6.24 +/- 0.79 2.842% * 0.5315% (0.34 0.02 0.02) = 0.016% HA LEU 31 - HN LEU 80 15.89 +/- 0.54 0.005% * 1.0824% (0.68 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 20.52 +/- 0.43 0.001% * 0.5935% (0.37 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1304 (4.85, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.251, support = 1.66, residual support = 6.64: HA THR 23 - HN LEU 80 4.68 +/- 0.77 71.935% * 13.7249% (0.18 1.16 9.28) = 57.365% kept HA ASP- 78 - HN LEU 80 6.80 +/- 0.39 7.651% * 74.6773% (0.40 2.78 1.31) = 33.199% kept HA VAL 41 - HN ALA 34 5.84 +/- 0.29 18.298% * 8.7825% (0.17 0.75 9.41) = 9.337% kept HA PHE 45 - HN LEU 80 8.83 +/- 0.85 2.021% * 0.8228% (0.61 0.02 0.02) = 0.097% HA PHE 45 - HN ALA 34 16.90 +/- 0.40 0.029% * 0.9186% (0.69 0.02 0.02) = 0.002% HA THR 23 - HN ALA 34 16.10 +/- 0.15 0.037% * 0.2646% (0.20 0.02 0.02) = 0.001% HA VAL 41 - HN LEU 80 17.22 +/- 0.49 0.025% * 0.2098% (0.16 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 24.04 +/- 0.35 0.003% * 0.5995% (0.45 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 2 structures by 0.44 A, kept. Peak 1305 (2.91, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.615, support = 4.24, residual support = 31.0: QE LYS+ 33 - HN ALA 34 4.64 +/- 0.25 55.975% * 36.8405% (0.52 5.14 47.59) = 64.250% kept HB2 ASP- 76 - HN LEU 80 5.17 +/- 0.74 34.418% * 25.1410% (0.75 2.47 1.18) = 26.960% kept HB2 ASP- 78 - HN LEU 80 6.48 +/- 0.18 7.704% * 36.5948% (0.88 3.06 1.31) = 8.784% kept HB2 ASN 28 - HN ALA 34 9.48 +/- 0.20 0.795% * 0.1120% (0.41 0.02 0.02) = 0.003% HB2 ASN 69 - HN ALA 34 11.03 +/- 0.67 0.358% * 0.1978% (0.72 0.02 0.02) = 0.002% HB2 ASN 28 - HN LEU 80 12.35 +/- 0.37 0.169% * 0.1003% (0.37 0.02 0.53) = 0.001% HB2 ASP- 86 - HN LEU 80 10.28 +/- 0.42 0.490% * 0.0330% (0.12 0.02 0.02) = 0.001% HB2 ASP- 76 - HN ALA 34 19.56 +/- 0.49 0.010% * 0.2275% (0.83 0.02 0.02) = 0.000% QE LYS+ 33 - HN LEU 80 18.01 +/- 1.72 0.017% * 0.1284% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 18.17 +/- 1.14 0.018% * 0.0757% (0.28 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 15.87 +/- 0.53 0.035% * 0.0369% (0.14 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 23.48 +/- 0.31 0.003% * 0.2670% (0.98 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 21.11 +/- 1.25 0.007% * 0.0678% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 25.91 +/- 0.52 0.002% * 0.1772% (0.65 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.21 A, kept. Peak 1306 (2.33, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.435, support = 5.3, residual support = 48.0: HB2 GLU- 79 - HN LEU 80 3.04 +/- 0.69 98.939% * 94.4613% (0.44 5.30 47.98) = 99.997% kept HG3 GLU- 36 - HN ALA 34 7.18 +/- 0.39 0.971% * 0.2789% (0.34 0.02 0.02) = 0.003% HG3 GLU- 25 - HN LEU 80 11.87 +/- 0.73 0.051% * 0.7179% (0.88 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ALA 34 14.93 +/- 0.32 0.012% * 0.8015% (0.98 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 80 15.30 +/- 2.60 0.015% * 0.2498% (0.30 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 16.71 +/- 1.18 0.005% * 0.6353% (0.78 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 19.61 +/- 0.72 0.002% * 0.3980% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 20.34 +/- 1.34 0.002% * 0.3011% (0.37 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 21.32 +/- 0.69 0.001% * 0.3362% (0.41 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 23.36 +/- 0.59 0.001% * 0.3069% (0.37 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 27.29 +/- 0.95 0.000% * 0.7093% (0.87 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 22.94 +/- 1.34 0.001% * 0.2749% (0.34 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 23.61 +/- 0.55 0.001% * 0.2498% (0.30 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 26.25 +/- 1.28 0.000% * 0.2789% (0.34 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.05 A, kept. Peak 1307 (2.14, 8.08, 121.56 ppm): 16 chemical-shift based assignments, quality = 0.775, support = 5.45, residual support = 48.0: HB3 GLU- 79 - HN LEU 80 2.21 +/- 0.56 96.001% * 97.2865% (0.78 5.45 47.98) = 99.991% kept QB GLU- 36 - HN ALA 34 5.11 +/- 0.15 1.570% * 0.3682% (0.80 0.02 0.02) = 0.006% QB GLN 32 - HN ALA 34 5.06 +/- 0.14 1.507% * 0.0805% (0.17 0.02 0.49) = 0.001% HB VAL 24 - HN LEU 80 6.17 +/- 0.84 0.714% * 0.0917% (0.20 0.02 11.61) = 0.001% HB3 GLU- 29 - HN ALA 34 8.33 +/- 0.37 0.085% * 0.2238% (0.49 0.02 0.02) = 0.000% HG3 GLU- 100 - HN ALA 34 8.77 +/- 0.92 0.063% * 0.2238% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 11.64 +/- 1.78 0.023% * 0.1271% (0.28 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 10.12 +/- 0.66 0.023% * 0.0805% (0.17 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 14.39 +/- 0.48 0.003% * 0.2004% (0.44 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 13.11 +/- 0.63 0.005% * 0.0721% (0.16 0.02 0.02) = 0.000% HB VAL 24 - HN ALA 34 15.27 +/- 0.28 0.002% * 0.1024% (0.22 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 18.95 +/- 0.42 0.000% * 0.3988% (0.87 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 20.40 +/- 0.39 0.000% * 0.3297% (0.72 0.02 0.02) = 0.000% QB GLN 32 - HN LEU 80 15.66 +/- 0.33 0.002% * 0.0721% (0.16 0.02 0.02) = 0.000% HG3 GLU- 100 - HN LEU 80 24.15 +/- 0.50 0.000% * 0.2004% (0.44 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 24.55 +/- 0.67 0.000% * 0.1419% (0.31 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1308 (0.43, 8.08, 121.56 ppm): 4 chemical-shift based assignments, quality = 0.683, support = 0.164, residual support = 0.328: QG1 VAL 75 - HN LEU 80 4.22 +/- 0.62 99.842% * 69.0545% (0.68 0.16 0.33) = 99.978% kept QG1 VAL 75 - HN ALA 34 13.44 +/- 0.43 0.118% * 9.4065% (0.76 0.02 0.02) = 0.016% QD1 LEU 115 - HN ALA 34 18.77 +/- 1.68 0.020% * 11.3622% (0.92 0.02 0.02) = 0.003% QD1 LEU 115 - HN LEU 80 18.29 +/- 1.82 0.021% * 10.1768% (0.82 0.02 0.02) = 0.003% Distance limit 4.42 A violated in 1 structures by 0.16 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1309 (0.57, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.303, support = 6.81, residual support = 81.5: QD2 LEU 80 - HN LEU 80 2.96 +/- 0.89 39.157% * 53.7867% (0.40 6.31 82.38) = 55.655% kept QD1 LEU 80 - HN LEU 80 2.48 +/- 0.88 57.283% * 28.5168% (0.18 7.58 82.38) = 43.166% kept QG2 VAL 41 - HN ALA 34 4.43 +/- 0.65 3.074% * 14.4758% (0.34 2.00 9.41) = 1.176% kept QD1 LEU 73 - HN ALA 34 6.43 +/- 0.52 0.262% * 0.3545% (0.83 0.02 0.02) = 0.002% QD2 LEU 98 - HN ALA 34 8.20 +/- 1.18 0.147% * 0.0840% (0.20 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 80 9.56 +/- 0.43 0.031% * 0.3175% (0.75 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 13.33 +/- 0.81 0.004% * 0.3806% (0.89 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 13.20 +/- 0.79 0.004% * 0.3545% (0.83 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 34 11.03 +/- 0.50 0.012% * 0.1058% (0.25 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 34 12.59 +/- 0.52 0.005% * 0.1903% (0.45 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 34 13.50 +/- 1.25 0.009% * 0.0840% (0.20 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 80 13.13 +/- 0.45 0.004% * 0.1297% (0.30 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 16.71 +/- 0.60 0.001% * 0.3175% (0.75 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 80 13.20 +/- 0.82 0.004% * 0.0752% (0.18 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 18.76 +/- 0.56 0.001% * 0.3409% (0.80 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 18.47 +/- 0.82 0.000% * 0.2066% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 18.60 +/- 1.28 0.000% * 0.1850% (0.44 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 20.21 +/- 0.83 0.000% * 0.0948% (0.22 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1310 (0.82, 8.08, 121.56 ppm): 6 chemical-shift based assignments, quality = 0.68, support = 0.02, residual support = 0.02: QD2 LEU 123 - HN ALA 34 17.58 +/- 1.09 22.360% * 31.5414% (1.00 0.02 0.02) = 49.800% kept HB3 LEU 104 - HN ALA 34 14.95 +/- 0.40 56.493% * 7.0378% (0.22 0.02 0.02) = 28.075% kept HG3 LYS+ 121 - HN ALA 34 19.29 +/- 1.01 12.700% * 14.1725% (0.45 0.02 0.02) = 12.709% kept QD2 LEU 123 - HN LEU 80 24.31 +/- 1.02 3.119% * 28.2508% (0.89 0.02 0.02) = 6.222% kept HG3 LYS+ 121 - HN LEU 80 26.63 +/- 1.16 1.821% * 12.6939% (0.40 0.02 0.02) = 1.633% kept HB3 LEU 104 - HN LEU 80 23.79 +/- 0.59 3.506% * 6.3036% (0.20 0.02 0.02) = 1.561% kept Distance limit 4.24 A violated in 20 structures by 9.33 A, eliminated. Peak unassigned. Peak 1311 (1.87, 8.09, 121.65 ppm): 26 chemical-shift based assignments, quality = 0.743, support = 5.97, residual support = 47.3: QB LYS+ 33 - HN ALA 34 2.81 +/- 0.15 96.690% * 49.7081% (0.74 6.00 47.59) = 98.307% kept QB LYS+ 81 - HN LEU 80 5.55 +/- 0.28 1.757% * 47.0274% (0.94 4.45 32.37) = 1.690% kept HB3 GLN 30 - HN ALA 34 5.80 +/- 0.25 1.377% * 0.0720% (0.32 0.02 0.02) = 0.002% HB3 LYS+ 38 - HN ALA 34 8.86 +/- 0.11 0.103% * 0.1063% (0.47 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 80 11.76 +/- 2.07 0.030% * 0.2077% (0.93 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 12.90 +/- 0.50 0.011% * 0.0871% (0.39 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 15.68 +/- 0.75 0.004% * 0.2119% (0.95 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 15.34 +/- 0.37 0.004% * 0.1752% (0.78 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 15.11 +/- 0.36 0.004% * 0.1403% (0.63 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 15.14 +/- 0.59 0.004% * 0.1339% (0.60 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 16.78 +/- 0.54 0.002% * 0.2005% (0.89 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 16.56 +/- 0.48 0.002% * 0.1520% (0.68 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 15.63 +/- 1.52 0.004% * 0.0589% (0.26 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 18.68 +/- 1.34 0.001% * 0.1620% (0.72 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 19.97 +/- 0.42 0.001% * 0.1749% (0.78 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 20.19 +/- 0.60 0.001% * 0.1697% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 20.60 +/- 1.49 0.001% * 0.1770% (0.79 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 22.24 +/- 0.74 0.000% * 0.1838% (0.82 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 23.85 +/- 1.31 0.000% * 0.1718% (0.77 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 23.64 +/- 0.74 0.000% * 0.1339% (0.60 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 27.01 +/- 0.75 0.000% * 0.1620% (0.72 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 26.21 +/- 0.40 0.000% * 0.1286% (0.57 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 28.39 +/- 1.11 0.000% * 0.1464% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 23.07 +/- 1.10 0.000% * 0.0327% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 25.66 +/- 0.59 0.000% * 0.0487% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 23.59 +/- 0.59 0.000% * 0.0270% (0.12 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1312 (1.29, 8.09, 121.65 ppm): 12 chemical-shift based assignments, quality = 0.241, support = 3.83, residual support = 26.1: O QB ALA 34 - HN ALA 34 1.98 +/- 0.07 99.702% * 91.9035% (0.24 3.83 26.11) = 99.996% kept QG2 THR 23 - HN LEU 80 5.75 +/- 0.84 0.226% * 1.2164% (0.61 0.02 9.28) = 0.003% QG2 THR 77 - HN LEU 80 7.42 +/- 0.74 0.047% * 1.5056% (0.76 0.02 0.02) = 0.001% HG2 LYS+ 38 - HN ALA 34 8.13 +/- 0.20 0.021% * 0.2399% (0.12 0.02 0.02) = 0.000% QB ALA 88 - HN LEU 80 12.78 +/- 0.37 0.001% * 0.7730% (0.39 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 14.05 +/- 0.78 0.001% * 1.0057% (0.51 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 13.89 +/- 1.05 0.001% * 0.3293% (0.17 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 15.55 +/- 0.39 0.000% * 0.5803% (0.29 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 17.72 +/- 0.46 0.000% * 1.2449% (0.63 0.02 0.02) = 0.000% QB ALA 88 - HN ALA 34 18.35 +/- 0.35 0.000% * 0.6391% (0.32 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 17.93 +/- 0.84 0.000% * 0.2723% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 80 25.91 +/- 0.49 0.000% * 0.2901% (0.15 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1313 (1.43, 8.09, 121.65 ppm): 28 chemical-shift based assignments, quality = 0.63, support = 6.66, residual support = 82.4: HG LEU 80 - HN LEU 80 3.63 +/- 0.77 49.300% * 71.6386% (0.76 6.68 82.38) = 74.203% kept O HB2 LEU 80 - HN LEU 80 3.55 +/- 0.35 49.893% * 24.6062% (0.26 6.60 82.38) = 25.794% kept HG LEU 73 - HN ALA 34 8.07 +/- 0.47 0.405% * 0.1851% (0.65 0.02 0.02) = 0.002% HG12 ILE 19 - HN ALA 34 10.65 +/- 0.44 0.068% * 0.1522% (0.54 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 34 10.01 +/- 0.76 0.117% * 0.0756% (0.27 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 34 13.08 +/- 0.61 0.021% * 0.2211% (0.78 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 80 13.06 +/- 0.41 0.021% * 0.2238% (0.79 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 34 13.49 +/- 1.41 0.022% * 0.1609% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 80 10.43 +/- 0.52 0.081% * 0.0413% (0.15 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 34 15.40 +/- 0.91 0.009% * 0.1774% (0.63 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 80 16.43 +/- 0.98 0.005% * 0.2535% (0.89 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 80 15.93 +/- 1.01 0.006% * 0.2048% (0.72 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 80 15.58 +/- 0.48 0.007% * 0.1841% (0.65 0.02 0.02) = 0.000% QB ALA 61 - HN ALA 34 16.39 +/- 0.57 0.005% * 0.2096% (0.74 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 34 17.47 +/- 0.58 0.003% * 0.2138% (0.75 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 34 14.18 +/- 1.52 0.013% * 0.0553% (0.20 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 34 16.10 +/- 0.50 0.006% * 0.0616% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 34 15.66 +/- 0.61 0.007% * 0.0342% (0.12 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 34 21.32 +/- 0.39 0.001% * 0.1693% (0.60 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 80 23.24 +/- 0.95 0.001% * 0.2674% (0.94 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 80 23.52 +/- 0.91 0.001% * 0.2586% (0.91 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 34 19.22 +/- 2.50 0.003% * 0.0388% (0.14 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 80 21.05 +/- 0.90 0.001% * 0.0914% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 80 23.85 +/- 0.84 0.001% * 0.1946% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 80 21.69 +/- 1.43 0.001% * 0.0914% (0.32 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 34 21.63 +/- 0.84 0.001% * 0.0756% (0.27 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 80 24.35 +/- 1.09 0.000% * 0.0668% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 80 26.03 +/- 1.48 0.000% * 0.0469% (0.17 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.04 A, kept. Peak 1314 (0.76, 8.09, 121.65 ppm): 18 chemical-shift based assignments, quality = 0.739, support = 0.763, residual support = 8.75: QG1 VAL 41 - HN ALA 34 4.70 +/- 0.13 70.208% * 50.0419% (0.78 0.75 9.41) = 85.631% kept HG LEU 31 - HN ALA 34 6.15 +/- 0.43 15.558% * 37.1176% (0.51 0.86 4.94) = 14.075% kept QD2 LEU 73 - HN ALA 34 7.31 +/- 0.56 5.421% * 0.6510% (0.38 0.02 0.02) = 0.086% QG1 VAL 43 - HN ALA 34 8.18 +/- 0.43 2.627% * 1.2346% (0.72 0.02 0.02) = 0.079% QG2 THR 46 - HN LEU 80 8.33 +/- 0.87 2.914% * 0.9811% (0.57 0.02 0.02) = 0.070% QG1 VAL 43 - HN LEU 80 10.51 +/- 0.56 0.589% * 1.4932% (0.87 0.02 0.02) = 0.021% QD1 ILE 19 - HN ALA 34 9.42 +/- 0.55 1.147% * 0.3719% (0.22 0.02 0.02) = 0.010% QD2 LEU 73 - HN LEU 80 11.02 +/- 0.64 0.448% * 0.7874% (0.46 0.02 0.02) = 0.009% QG2 VAL 18 - HN ALA 34 12.78 +/- 0.49 0.179% * 0.9712% (0.57 0.02 0.02) = 0.004% HG LEU 31 - HN LEU 80 13.15 +/- 0.75 0.156% * 1.0464% (0.61 0.02 0.02) = 0.004% QG2 VAL 18 - HN LEU 80 13.88 +/- 0.82 0.112% * 1.1746% (0.69 0.02 0.02) = 0.003% QG1 VAL 41 - HN LEU 80 15.58 +/- 0.48 0.054% * 1.6140% (0.94 0.02 0.02) = 0.002% QD1 ILE 19 - HN LEU 80 12.86 +/- 0.74 0.176% * 0.4497% (0.26 0.02 0.02) = 0.002% QD2 LEU 104 - HN ALA 34 11.57 +/- 0.33 0.320% * 0.2342% (0.14 0.02 0.02) = 0.002% QG2 THR 46 - HN ALA 34 16.90 +/- 0.71 0.033% * 0.8112% (0.47 0.02 0.02) = 0.001% QD1 ILE 56 - HN LEU 80 17.15 +/- 0.90 0.031% * 0.4033% (0.24 0.02 0.02) = 0.000% QD1 ILE 56 - HN ALA 34 19.45 +/- 0.49 0.014% * 0.3335% (0.20 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 80 20.04 +/- 0.46 0.012% * 0.2833% (0.17 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.25 A, kept. Peak 1315 (0.59, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.848, support = 6.31, residual support = 82.4: QD2 LEU 80 - HN LEU 80 2.96 +/- 0.89 92.201% * 97.0719% (0.85 6.31 82.38) = 99.987% kept QD1 LEU 73 - HN ALA 34 6.43 +/- 0.52 2.067% * 0.2779% (0.77 0.02 0.02) = 0.006% QG1 VAL 83 - HN LEU 80 5.53 +/- 0.72 5.289% * 0.0855% (0.24 0.02 0.02) = 0.005% QD1 LEU 73 - HN LEU 80 9.56 +/- 0.43 0.188% * 0.3361% (0.93 0.02 0.02) = 0.001% QD1 LEU 104 - HN ALA 34 11.03 +/- 0.50 0.077% * 0.1948% (0.54 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 34 12.59 +/- 0.52 0.043% * 0.2543% (0.70 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 13.20 +/- 0.79 0.030% * 0.2779% (0.77 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 34 11.68 +/- 0.64 0.059% * 0.0707% (0.20 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 13.33 +/- 0.81 0.028% * 0.1271% (0.35 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 16.71 +/- 0.60 0.006% * 0.3361% (0.93 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 18.60 +/- 1.28 0.004% * 0.3166% (0.87 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 18.47 +/- 0.82 0.004% * 0.2617% (0.72 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 18.76 +/- 0.56 0.003% * 0.1537% (0.42 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 20.21 +/- 0.83 0.002% * 0.2356% (0.65 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.02 A, kept. Peak 1316 (0.46, 8.09, 121.65 ppm): 4 chemical-shift based assignments, quality = 0.46, support = 0.164, residual support = 0.328: QG1 VAL 75 - HN LEU 80 4.22 +/- 0.62 99.842% * 80.5018% (0.46 0.16 0.33) = 99.985% kept QG1 VAL 75 - HN ALA 34 13.44 +/- 0.43 0.118% * 8.1208% (0.38 0.02 0.02) = 0.012% QD1 LEU 115 - HN LEU 80 18.29 +/- 1.82 0.021% * 6.2280% (0.29 0.02 0.02) = 0.002% QD1 LEU 115 - HN ALA 34 18.77 +/- 1.68 0.020% * 5.1494% (0.24 0.02 0.02) = 0.001% Distance limit 4.23 A violated in 2 structures by 0.25 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1317 (4.12, 8.09, 121.65 ppm): 20 chemical-shift based assignments, quality = 0.622, support = 3.64, residual support = 26.2: O HA ALA 34 - HN ALA 34 2.76 +/- 0.01 97.204% * 59.5024% (0.63 3.63 26.11) = 98.778% kept HA LYS+ 81 - HN LEU 80 5.28 +/- 0.12 2.008% * 35.5548% (0.29 4.65 32.37) = 1.219% kept HA ASN 28 - HN ALA 34 7.75 +/- 0.23 0.203% * 0.3875% (0.74 0.02 0.02) = 0.001% HA GLU- 36 - HN ALA 34 6.88 +/- 0.07 0.409% * 0.0912% (0.17 0.02 0.02) = 0.001% HA1 GLY 101 - HN ALA 34 9.48 +/- 1.74 0.103% * 0.2485% (0.47 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 80 12.04 +/- 0.28 0.014% * 0.4687% (0.89 0.02 0.53) = 0.000% HA THR 26 - HN ALA 34 10.48 +/- 0.21 0.033% * 0.0717% (0.14 0.02 0.02) = 0.000% HA THR 26 - HN LEU 80 11.32 +/- 0.42 0.021% * 0.0868% (0.17 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 80 19.64 +/- 1.25 0.001% * 0.4138% (0.79 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 20.57 +/- 0.48 0.001% * 0.3967% (0.76 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 20.60 +/- 2.47 0.001% * 0.3005% (0.57 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 21.66 +/- 0.96 0.000% * 0.4574% (0.87 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 21.04 +/- 0.52 0.001% * 0.3781% (0.72 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 21.32 +/- 1.35 0.001% * 0.2975% (0.57 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 20.60 +/- 0.41 0.001% * 0.1264% (0.24 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 26.47 +/- 1.14 0.000% * 0.3422% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 25.36 +/- 0.91 0.000% * 0.2221% (0.42 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 24.60 +/- 0.69 0.000% * 0.1837% (0.35 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 24.35 +/- 0.41 0.000% * 0.1103% (0.21 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 32.38 +/- 0.96 0.000% * 0.3598% (0.69 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1318 (3.60, 8.09, 121.65 ppm): 4 chemical-shift based assignments, quality = 0.598, support = 1.62, residual support = 4.94: HA LEU 31 - HN ALA 34 3.06 +/- 0.16 97.151% * 97.2428% (0.60 1.62 4.94) = 99.978% kept HA THR 77 - HN LEU 80 6.24 +/- 0.79 2.842% * 0.7137% (0.36 0.02 0.02) = 0.021% HA LEU 31 - HN LEU 80 15.89 +/- 0.54 0.005% * 1.4533% (0.72 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 20.52 +/- 0.43 0.001% * 0.5901% (0.29 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1319 (2.91, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.623, support = 4.42, residual support = 34.1: QE LYS+ 33 - HN ALA 34 4.64 +/- 0.25 55.975% * 41.3525% (0.60 5.14 47.59) = 70.900% kept HB2 ASP- 76 - HN LEU 80 5.17 +/- 0.74 34.418% * 19.0499% (0.57 2.47 1.18) = 20.083% kept HB2 ASP- 78 - HN LEU 80 6.48 +/- 0.18 7.704% * 38.1860% (0.93 3.06 1.31) = 9.011% kept HB2 ASN 28 - HN ALA 34 9.48 +/- 0.20 0.795% * 0.1362% (0.51 0.02 0.02) = 0.003% HB2 ASN 69 - HN ALA 34 11.03 +/- 0.67 0.358% * 0.1025% (0.38 0.02 0.02) = 0.001% HB2 ASP- 86 - HN LEU 80 10.28 +/- 0.42 0.490% * 0.0708% (0.26 0.02 0.02) = 0.001% HB2 ASN 28 - HN LEU 80 12.35 +/- 0.37 0.169% * 0.1647% (0.61 0.02 0.53) = 0.001% QE LYS+ 33 - HN LEU 80 18.01 +/- 1.72 0.017% * 0.1946% (0.72 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 15.87 +/- 0.53 0.035% * 0.0585% (0.22 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 18.17 +/- 1.14 0.018% * 0.1025% (0.38 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ALA 34 19.56 +/- 0.49 0.010% * 0.1277% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 21.11 +/- 1.25 0.007% * 0.1239% (0.46 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 23.48 +/- 0.31 0.003% * 0.2063% (0.77 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 25.91 +/- 0.52 0.002% * 0.1239% (0.46 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.16 A, kept. Peak 1320 (2.33, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.46, support = 5.3, residual support = 48.0: HB2 GLU- 79 - HN LEU 80 3.04 +/- 0.69 98.939% * 95.2296% (0.46 5.30 47.98) = 99.997% kept HG3 GLU- 36 - HN ALA 34 7.18 +/- 0.39 0.971% * 0.2082% (0.27 0.02 0.02) = 0.002% HG3 GLU- 25 - HN LEU 80 11.87 +/- 0.73 0.051% * 0.7238% (0.93 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ALA 34 14.93 +/- 0.32 0.012% * 0.5984% (0.77 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 80 15.30 +/- 2.60 0.015% * 0.2519% (0.32 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 16.71 +/- 1.18 0.005% * 0.6405% (0.82 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 19.61 +/- 0.72 0.002% * 0.2972% (0.38 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 20.34 +/- 1.34 0.002% * 0.3036% (0.39 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 21.32 +/- 0.69 0.001% * 0.2510% (0.32 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 22.94 +/- 1.34 0.001% * 0.2771% (0.36 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 23.61 +/- 0.55 0.001% * 0.2519% (0.32 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 23.36 +/- 0.59 0.001% * 0.2291% (0.29 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 27.29 +/- 0.95 0.000% * 0.5296% (0.68 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 26.25 +/- 1.28 0.000% * 0.2082% (0.27 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.11 A, kept. Peak 1321 (4.01, 8.09, 121.65 ppm): 22 chemical-shift based assignments, quality = 0.758, support = 6.77, residual support = 45.6: O HA LYS+ 33 - HN ALA 34 3.62 +/- 0.01 77.639% * 80.0642% (0.78 6.85 47.59) = 95.716% kept HA GLN 32 - HN ALA 34 4.69 +/- 0.14 16.705% * 16.6002% (0.22 5.10 0.49) = 4.270% kept HB2 SER 82 - HN LEU 80 7.29 +/- 0.63 1.404% * 0.2537% (0.85 0.02 0.13) = 0.005% HA GLU- 29 - HN ALA 34 7.39 +/- 0.18 1.083% * 0.2257% (0.75 0.02 0.02) = 0.004% HB2 SER 37 - HN ALA 34 6.51 +/- 0.28 2.412% * 0.0521% (0.17 0.02 0.02) = 0.002% HA VAL 70 - HN ALA 34 8.46 +/- 0.36 0.499% * 0.2029% (0.68 0.02 0.02) = 0.002% HA SER 48 - HN LEU 80 11.05 +/- 1.01 0.123% * 0.1488% (0.50 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 34 12.66 +/- 0.69 0.045% * 0.2213% (0.74 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 14.74 +/- 0.31 0.017% * 0.2730% (0.91 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 13.30 +/- 0.49 0.033% * 0.0873% (0.29 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 16.10 +/- 0.61 0.010% * 0.2676% (0.89 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 18.89 +/- 1.21 0.004% * 0.2098% (0.70 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 20.41 +/- 0.41 0.002% * 0.2829% (0.95 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 16.15 +/- 0.95 0.011% * 0.0437% (0.15 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 21.54 +/- 0.44 0.002% * 0.2454% (0.82 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 18.49 +/- 0.33 0.004% * 0.0787% (0.26 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 22.61 +/- 0.62 0.001% * 0.2029% (0.68 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 25.16 +/- 1.14 0.001% * 0.2454% (0.82 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 21.75 +/- 0.41 0.002% * 0.0722% (0.24 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 25.00 +/- 0.64 0.001% * 0.1231% (0.41 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 24.37 +/- 0.52 0.001% * 0.0630% (0.21 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 26.92 +/- 0.44 0.000% * 0.0361% (0.12 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 1322 (8.28, 8.08, 121.56 ppm): 8 chemical-shift based assignments, quality = 0.342, support = 0.0197, residual support = 0.0197: HN GLN 30 - HN ALA 34 6.48 +/- 0.20 75.598% * 3.3143% (0.17 1.00 0.02 0.02) = 52.954% kept HN GLU- 29 - HN ALA 34 8.60 +/- 0.15 13.855% * 11.4785% (0.61 1.00 0.02 0.02) = 33.610% kept HN ASP- 86 - HN LEU 80 9.78 +/- 0.29 6.536% * 3.7738% (0.20 1.00 0.02 0.02) = 5.213% kept HN GLU- 29 - HN LEU 80 12.04 +/- 0.33 1.870% * 10.2810% (0.54 1.00 0.02 0.02) = 4.064% kept T HN ASP- 86 - HN ALA 34 18.11 +/- 0.50 0.164% * 42.1332% (0.22 10.00 0.02 0.02) = 1.460% kept HN VAL 18 - HN ALA 34 15.13 +/- 0.54 0.485% * 13.7422% (0.72 1.00 0.02 0.02) = 1.410% kept HN GLN 30 - HN LEU 80 12.79 +/- 0.32 1.312% * 2.9685% (0.16 1.00 0.02 0.02) = 0.823% HN VAL 18 - HN LEU 80 17.84 +/- 0.69 0.179% * 12.3085% (0.65 1.00 0.02 0.02) = 0.466% Distance limit 3.62 A violated in 20 structures by 2.58 A, eliminated. Peak unassigned. Peak 1323 (8.28, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.246, support = 0.0198, residual support = 0.0198: HN GLN 30 - HN ALA 34 6.48 +/- 0.20 75.598% * 2.6057% (0.11 1.00 0.02 0.02) = 48.353% kept HN GLU- 29 - HN ALA 34 8.60 +/- 0.15 13.855% * 10.1298% (0.41 1.00 0.02 0.02) = 34.450% kept HN ASP- 86 - HN LEU 80 9.78 +/- 0.29 6.536% * 4.0782% (0.17 1.00 0.02 0.02) = 6.543% kept HN GLU- 29 - HN LEU 80 12.04 +/- 0.33 1.870% * 12.2517% (0.50 1.00 0.02 0.02) = 5.625% kept HN VAL 18 - HN ALA 34 15.13 +/- 0.54 0.485% * 15.4172% (0.63 1.00 0.02 0.02) = 1.837% kept T HN ASP- 86 - HN ALA 34 18.11 +/- 0.50 0.164% * 33.7193% (0.14 10.00 0.02 0.02) = 1.357% kept HN GLN 30 - HN LEU 80 12.79 +/- 0.32 1.312% * 3.1515% (0.13 1.00 0.02 0.02) = 1.015% kept HN VAL 18 - HN LEU 80 17.84 +/- 0.69 0.179% * 18.6466% (0.76 1.00 0.02 0.02) = 0.820% Distance limit 3.60 A violated in 20 structures by 2.59 A, eliminated. Peak unassigned. Peak 1325 (8.38, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.537, support = 3.93, residual support = 18.4: T HN ASN 35 - HN ALA 34 2.70 +/- 0.03 99.987% * 98.3004% (0.54 10.00 3.93 18.35) = 100.000% kept T HN ASN 35 - HN LEU 80 19.95 +/- 0.37 0.001% * 1.1889% (0.65 10.00 0.02 0.02) = 0.000% HN ALA 12 - HN ALA 34 17.66 +/- 3.80 0.005% * 0.1428% (0.78 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 13.99 +/- 0.30 0.005% * 0.0442% (0.24 1.00 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 17.81 +/- 0.65 0.001% * 0.0534% (0.29 1.00 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 26.20 +/- 3.61 0.000% * 0.1727% (0.94 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 23.15 +/- 0.94 0.000% * 0.0534% (0.29 1.00 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 23.75 +/- 0.52 0.000% * 0.0442% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1326 (7.29, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.938, support = 5.02, residual support = 32.4: HN LYS+ 81 - HN LEU 80 3.48 +/- 0.38 99.128% * 98.6154% (0.94 5.02 32.37) = 99.999% kept HE3 TRP 27 - HN ALA 34 8.43 +/- 0.24 0.555% * 0.0506% (0.12 0.02 0.02) = 0.000% HE3 TRP 27 - HN LEU 80 10.21 +/- 0.59 0.231% * 0.0612% (0.15 0.02 4.03) = 0.000% QD PHE 60 - HN ALA 34 13.26 +/- 0.65 0.042% * 0.2941% (0.70 0.02 0.02) = 0.000% QD PHE 60 - HN LEU 80 14.10 +/- 0.58 0.030% * 0.3557% (0.85 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 16.87 +/- 0.44 0.009% * 0.1348% (0.32 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 20.27 +/- 0.50 0.003% * 0.3251% (0.78 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 23.83 +/- 0.63 0.001% * 0.1631% (0.39 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.03 A, kept. Peak 1327 (1.34, 8.16, 121.97 ppm): 13 chemical-shift based assignments, quality = 0.652, support = 1.74, residual support = 4.68: HG2 LYS+ 111 - HN GLU- 114 4.68 +/- 0.52 70.725% * 65.9889% (0.73 1.58 5.29) = 87.065% kept HB2 LYS+ 112 - HN GLU- 114 5.52 +/- 0.29 28.083% * 24.6553% (0.15 2.78 0.56) = 12.917% kept HB3 PRO 93 - HN GLU- 114 10.64 +/- 0.62 0.595% * 0.8781% (0.76 0.02 0.02) = 0.010% HB2 LEU 63 - HN GLU- 114 13.66 +/- 0.85 0.130% * 1.1262% (0.98 0.02 0.02) = 0.003% HB3 ASP- 44 - HN GLU- 114 14.64 +/- 1.31 0.093% * 1.1489% (1.00 0.02 0.02) = 0.002% HG3 LYS+ 106 - HN GLU- 114 12.28 +/- 0.42 0.246% * 0.2558% (0.22 0.02 0.02) = 0.001% QB ALA 124 - HN GLU- 114 16.30 +/- 0.59 0.042% * 1.1088% (0.97 0.02 0.02) = 0.001% QB ALA 84 - HN GLU- 114 16.64 +/- 0.52 0.039% * 0.9200% (0.80 0.02 0.02) = 0.001% HG LEU 98 - HN GLU- 114 17.53 +/- 0.88 0.029% * 1.0304% (0.90 0.02 0.02) = 0.001% HB3 LEU 80 - HN GLU- 114 23.02 +/- 0.98 0.006% * 1.0606% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN GLU- 114 21.50 +/- 0.59 0.008% * 0.5151% (0.45 0.02 0.02) = 0.000% HB2 LEU 31 - HN GLU- 114 25.66 +/- 0.53 0.003% * 0.9200% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN GLU- 114 28.76 +/- 0.68 0.001% * 0.3919% (0.34 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 1094 with diagonal assignment : 129 without assignment possibility : 2 with one assignment possibility : 46 with multiple assignment possibilities : 917 with given assignment possibilities : 0 with unique volume contribution : 686 with multiple volume contributions : 277 eliminated by violation filter : 46 Peaks: selected : 1094 without assignment : 57 with assignment : 1037 with unique assignment : 783 with multiple assignment : 254 with reference assignment : 129 with identical reference assignment : 110 with compatible reference assignment : 19 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 908 Atoms with eliminated volume contribution > 2.5: HN ALA 34 2.7 HN ALA 57 4.0 HN ASP- 62 2.8 Peak 1 (4.29, 4.29, 56.56 ppm): 2 diagonal assignments: * HA MET 11 - HA MET 11 (1.00) kept HA GLU- 14 - HA GLU- 14 (0.16) kept Peak 4 (2.08, 4.29, 56.56 ppm): 16 chemical-shift based assignments, quality = 0.564, support = 3.25, residual support = 47.1: O T HB2 GLU- 14 - HA GLU- 14 2.77 +/- 0.17 86.379% * 27.7351% (0.39 10.00 2.96 48.44) = 71.596% kept * O T HG2 MET 11 - HA MET 11 3.86 +/- 0.30 13.417% * 70.8328% (1.00 10.00 4.00 43.74) = 28.401% kept T HB2 GLU- 14 - HA MET 11 9.61 +/- 1.70 0.110% * 0.7068% (1.00 10.00 0.02 0.02) = 0.002% T HG2 MET 11 - HA GLU- 14 10.23 +/- 1.54 0.062% * 0.2780% (0.39 10.00 0.02 0.02) = 0.001% HB2 PRO 68 - HA GLU- 14 12.41 +/- 3.43 0.028% * 0.0077% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 18.41 +/- 4.29 0.003% * 0.0197% (0.28 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 22.39 +/- 0.70 0.000% * 0.0272% (0.38 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 26.16 +/- 1.56 0.000% * 0.0487% (0.07 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 30.37 +/- 2.25 0.000% * 0.0694% (0.98 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 33.98 +/- 2.61 0.000% * 0.1241% (0.18 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 23.74 +/- 1.25 0.000% * 0.0114% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 27.68 +/- 1.23 0.000% * 0.0272% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 35.20 +/- 3.50 0.000% * 0.0694% (0.98 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 31.39 +/- 2.78 0.000% * 0.0291% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 14 28.07 +/- 1.01 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA MET 11 35.01 +/- 2.95 0.000% * 0.0096% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 5 (1.92, 4.29, 56.56 ppm): 14 chemical-shift based assignments, quality = 0.688, support = 3.48, residual support = 46.1: * O T HG3 MET 11 - HA MET 11 3.49 +/- 0.59 27.353% * 72.0852% (1.00 10.00 4.00 43.74) = 50.442% kept O T HB3 GLU- 14 - HA GLU- 14 2.83 +/- 0.21 72.390% * 26.7596% (0.37 10.00 2.96 48.44) = 49.555% kept T HB3 GLU- 14 - HA MET 11 9.89 +/- 1.94 0.148% * 0.6819% (0.95 10.00 0.02 0.02) = 0.003% T HG3 MET 11 - HA GLU- 14 10.08 +/- 1.67 0.093% * 0.2829% (0.39 10.00 0.02 0.02) = 0.001% HB3 GLN 30 - HA MET 11 18.88 +/- 3.88 0.006% * 0.0126% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 14 13.78 +/- 1.24 0.007% * 0.0050% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 22.76 +/- 3.58 0.001% * 0.0222% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA GLU- 14 17.37 +/- 1.58 0.002% * 0.0087% (0.12 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 20.62 +/- 0.91 0.001% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 22.45 +/- 0.86 0.000% * 0.0194% (0.27 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 28.90 +/- 3.40 0.000% * 0.0495% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 28.63 +/- 2.21 0.000% * 0.0323% (0.45 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 28.53 +/- 1.23 0.000% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 35.85 +/- 3.47 0.000% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 6 (4.29, 2.08, 30.22 ppm): 36 chemical-shift based assignments, quality = 0.581, support = 3.47, residual support = 45.6: * O T HA MET 11 - HG2 MET 11 3.86 +/- 0.30 12.514% * 80.1708% (1.00 10.00 4.00 43.74) = 49.791% kept O T HA GLU- 14 - HB2 GLU- 14 2.77 +/- 0.17 79.566% * 12.3425% (0.15 10.00 2.96 48.44) = 48.738% kept HA ALA 12 - HG2 MET 11 4.77 +/- 0.86 4.905% * 6.0257% (0.53 1.00 2.86 12.16) = 1.467% kept T HA MET 11 - HB2 GLU- 14 9.61 +/- 1.70 0.101% * 0.3002% (0.37 10.00 0.02 0.02) = 0.002% T HA GLU- 14 - HG2 MET 11 10.23 +/- 1.54 0.056% * 0.3296% (0.41 10.00 0.02 0.02) = 0.001% HA ALA 12 - HB2 GLU- 14 6.72 +/- 1.27 0.678% * 0.0158% (0.20 1.00 0.02 0.02) = 0.001% HA1 GLY 51 - HB2 ARG+ 54 5.66 +/- 1.04 2.040% * 0.0029% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 ARG+ 54 8.51 +/- 0.94 0.124% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 14 16.32 +/- 2.10 0.003% * 0.0146% (0.18 1.00 0.02 0.02) = 0.000% HA THR 39 - HG2 MET 11 20.78 +/- 3.93 0.001% * 0.0390% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 14.87 +/- 0.85 0.004% * 0.0077% (0.10 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 19.24 +/- 1.10 0.001% * 0.0300% (0.37 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 15.35 +/- 1.08 0.003% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 26.98 +/- 3.34 0.000% * 0.0800% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HG2 MET 11 29.59 +/- 5.01 0.000% * 0.0454% (0.57 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 24.42 +/- 1.67 0.000% * 0.0277% (0.35 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 GLU- 14 22.76 +/- 1.04 0.000% * 0.0170% (0.21 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 30.46 +/- 3.82 0.000% * 0.0740% (0.92 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 25.63 +/- 1.03 0.000% * 0.0294% (0.37 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 26.16 +/- 1.56 0.000% * 0.0319% (0.04 10.00 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 33.13 +/- 4.45 0.000% * 0.0786% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 14 19.89 +/- 1.19 0.001% * 0.0046% (0.06 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ARG+ 54 20.44 +/- 1.27 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 33.98 +/- 2.61 0.000% * 0.0775% (0.10 10.00 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 35.63 +/- 4.52 0.000% * 0.0786% (0.98 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 22.79 +/- 1.08 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 28.78 +/- 1.14 0.000% * 0.0294% (0.37 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 33.99 +/- 4.68 0.000% * 0.0390% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 27.62 +/- 1.21 0.000% * 0.0146% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG2 MET 11 27.80 +/- 2.69 0.000% * 0.0124% (0.15 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 25.61 +/- 0.82 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 14 28.63 +/- 1.44 0.000% * 0.0113% (0.14 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG2 MET 11 36.26 +/- 3.96 0.000% * 0.0301% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 25.89 +/- 0.91 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 ARG+ 54 28.98 +/- 0.99 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 31.56 +/- 1.76 0.000% * 0.0041% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 7 (2.29, 2.08, 30.22 ppm): 33 chemical-shift based assignments, quality = 0.887, support = 3.28, residual support = 44.2: * O T QB MET 11 - HG2 MET 11 2.30 +/- 0.16 56.001% * 66.1248% (1.00 10.00 3.31 43.74) = 85.779% kept O T QG GLU- 14 - HB2 GLU- 14 2.41 +/- 0.14 42.463% * 14.0193% (0.21 10.00 3.21 48.44) = 13.790% kept T QG GLU- 15 - HB2 GLU- 14 5.38 +/- 0.95 1.025% * 17.9811% (0.27 10.00 2.29 1.40) = 0.427% T QG GLU- 14 - HG2 MET 11 9.65 +/- 2.23 0.393% * 0.3744% (0.57 10.00 0.02 0.02) = 0.003% T QB MET 11 - HB2 GLU- 14 8.64 +/- 1.78 0.096% * 0.2476% (0.37 10.00 0.02 0.02) = 0.001% T QG GLU- 15 - HG2 MET 11 11.33 +/- 1.59 0.007% * 0.4802% (0.73 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 MET 11 18.77 +/- 5.15 0.003% * 0.2482% (0.38 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 GLU- 14 16.64 +/- 2.41 0.001% * 0.0929% (0.14 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 12.37 +/- 1.26 0.003% * 0.0121% (0.18 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 ARG+ 54 11.53 +/- 1.17 0.004% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 16.97 +/- 1.18 0.000% * 0.0150% (0.23 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 20.18 +/- 2.56 0.000% * 0.0322% (0.49 1.00 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 16.13 +/- 1.01 0.001% * 0.0099% (0.01 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 14.47 +/- 0.78 0.001% * 0.0039% (0.06 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 23.00 +/- 1.33 0.000% * 0.0464% (0.07 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 ARG+ 54 13.65 +/- 1.20 0.001% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 23.10 +/- 2.04 0.000% * 0.0362% (0.05 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 24.83 +/- 3.11 0.000% * 0.0401% (0.61 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 16.86 +/- 0.91 0.000% * 0.0026% (0.04 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 30.21 +/- 2.88 0.000% * 0.0639% (0.10 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 18.29 +/- 1.57 0.000% * 0.0031% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 11 27.49 +/- 4.88 0.000% * 0.0165% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 GLU- 14 20.40 +/- 1.05 0.000% * 0.0062% (0.09 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 25.09 +/- 1.88 0.000% * 0.0102% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 31.54 +/- 4.12 0.000% * 0.0272% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 ARG+ 54 18.81 +/- 1.26 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 22.11 +/- 0.95 0.000% * 0.0038% (0.06 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 14 26.05 +/- 1.50 0.000% * 0.0076% (0.12 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 11 32.53 +/- 2.61 0.000% * 0.0204% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 29.20 +/- 2.31 0.000% * 0.0102% (0.15 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 14 28.96 +/- 1.96 0.000% * 0.0093% (0.14 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 11 36.59 +/- 4.58 0.000% * 0.0248% (0.38 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 ARG+ 54 35.52 +/- 1.30 0.000% * 0.0240% (0.04 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 9 (2.08, 2.08, 30.22 ppm): 3 diagonal assignments: * HG2 MET 11 - HG2 MET 11 (1.00) kept HB2 GLU- 14 - HB2 GLU- 14 (0.37) kept HB2 ARG+ 54 - HB2 ARG+ 54 (0.02) kept Peak 10 (1.92, 2.08, 30.22 ppm): 21 chemical-shift based assignments, quality = 0.831, support = 3.74, residual support = 45.0: * O T HG3 MET 11 - HG2 MET 11 1.75 +/- 0.00 49.974% * 72.5786% (1.00 10.00 4.00 43.74) = 73.841% kept O T HB3 GLU- 14 - HB2 GLU- 14 1.75 +/- 0.00 49.975% * 25.7103% (0.35 10.00 3.00 48.44) = 26.158% kept T HB3 GLU- 14 - HG2 MET 11 10.10 +/- 2.54 0.025% * 0.6866% (0.95 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 GLU- 14 9.58 +/- 2.08 0.022% * 0.2718% (0.37 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ARG+ 54 9.97 +/- 1.08 0.002% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ARG+ 54 10.99 +/- 1.71 0.001% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLU- 14 12.91 +/- 1.41 0.000% * 0.0048% (0.07 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HB2 GLU- 14 21.67 +/- 1.06 0.000% * 0.1219% (0.17 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 MET 11 19.38 +/- 4.13 0.000% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HG2 MET 11 28.97 +/- 2.16 0.000% * 0.3254% (0.45 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 GLU- 14 17.72 +/- 1.90 0.000% * 0.0084% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 11 23.20 +/- 3.41 0.000% * 0.0224% (0.31 1.00 0.02 0.02) = 0.000% T HB3 GLU- 14 - HB2 ARG+ 54 26.51 +/- 1.72 0.000% * 0.0664% (0.09 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HB2 GLU- 14 22.25 +/- 1.22 0.000% * 0.0187% (0.26 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HG2 MET 11 29.40 +/- 3.54 0.000% * 0.0499% (0.69 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HB2 ARG+ 54 19.11 +/- 0.74 0.000% * 0.0048% (0.07 1.00 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 ARG+ 54 34.22 +/- 3.14 0.000% * 0.0702% (0.10 10.00 0.02 0.02) = 0.000% T HB3 GLN 30 - HB2 ARG+ 54 24.89 +/- 1.17 0.000% * 0.0123% (0.02 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLU- 14 28.52 +/- 1.43 0.000% * 0.0076% (0.10 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 MET 11 36.28 +/- 4.02 0.000% * 0.0202% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 ARG+ 54 25.66 +/- 1.00 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 11 (4.29, 1.92, 30.22 ppm): 24 chemical-shift based assignments, quality = 0.763, support = 3.7, residual support = 44.5: * O T HA MET 11 - HG3 MET 11 3.49 +/- 0.59 25.439% * 80.7826% (1.00 10.00 4.00 43.74) = 71.450% kept O T HA GLU- 14 - HB3 GLU- 14 2.83 +/- 0.21 65.472% * 11.7908% (0.15 10.00 2.96 48.44) = 26.840% kept HA ALA 12 - HG3 MET 11 4.55 +/- 0.83 7.994% * 6.1412% (0.53 1.00 2.89 12.16) = 1.707% kept T HA MET 11 - HB3 GLU- 14 9.89 +/- 1.94 0.129% * 0.2868% (0.36 10.00 0.02 0.02) = 0.001% T HA GLU- 14 - HG3 MET 11 10.08 +/- 1.67 0.085% * 0.3321% (0.41 10.00 0.02 0.02) = 0.001% HA ALA 12 - HB3 GLU- 14 7.08 +/- 1.48 0.873% * 0.0151% (0.19 1.00 0.02 0.02) = 0.000% HA THR 39 - HG3 MET 11 20.72 +/- 3.79 0.001% * 0.0393% (0.49 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 14 15.92 +/- 1.66 0.003% * 0.0140% (0.17 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 14 18.90 +/- 1.06 0.001% * 0.0286% (0.35 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG3 MET 11 26.81 +/- 3.18 0.000% * 0.0806% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HG3 MET 11 29.23 +/- 4.77 0.000% * 0.0457% (0.57 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 14 24.02 +/- 1.27 0.000% * 0.0265% (0.33 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG3 MET 11 30.31 +/- 3.65 0.000% * 0.0746% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB3 GLU- 14 22.64 +/- 1.27 0.000% * 0.0162% (0.20 1.00 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 14 25.42 +/- 1.29 0.000% * 0.0281% (0.35 1.00 0.02 0.02) = 0.000% HB THR 77 - HG3 MET 11 32.86 +/- 4.24 0.000% * 0.0792% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 14 19.59 +/- 1.26 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA SER 85 - HG3 MET 11 35.33 +/- 4.27 0.000% * 0.0792% (0.98 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 14 28.51 +/- 1.19 0.000% * 0.0281% (0.35 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG3 MET 11 33.67 +/- 4.43 0.000% * 0.0393% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 GLU- 14 27.33 +/- 1.45 0.000% * 0.0140% (0.17 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG3 MET 11 27.71 +/- 2.59 0.000% * 0.0125% (0.15 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 14 28.45 +/- 1.44 0.000% * 0.0108% (0.13 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 MET 11 36.13 +/- 3.84 0.000% * 0.0303% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 12 (2.29, 1.92, 30.22 ppm): 22 chemical-shift based assignments, quality = 0.836, support = 3.29, residual support = 44.7: * O T QB MET 11 - HG3 MET 11 2.46 +/- 0.15 42.665% * 81.3901% (1.00 10.00 3.31 43.74) = 79.514% kept O T QG GLU- 14 - HB3 GLU- 14 2.36 +/- 0.15 54.624% * 16.3595% (0.20 10.00 3.21 48.44) = 20.462% kept T QG GLU- 14 - HG3 MET 11 9.49 +/- 2.20 1.856% * 0.4608% (0.57 10.00 0.02 0.02) = 0.020% T QG GLU- 15 - HB3 GLU- 14 5.20 +/- 0.61 0.647% * 0.2098% (0.26 10.00 0.02 1.40) = 0.003% T QB MET 11 - HB3 GLU- 14 8.90 +/- 2.13 0.191% * 0.2890% (0.36 10.00 0.02 0.02) = 0.001% T QG GLU- 15 - HG3 MET 11 11.19 +/- 1.64 0.009% * 0.5910% (0.73 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 MET 11 18.53 +/- 4.88 0.002% * 0.3055% (0.38 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB3 GLU- 14 16.40 +/- 2.26 0.001% * 0.1084% (0.13 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 14 11.98 +/- 1.31 0.004% * 0.0141% (0.17 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 14 16.63 +/- 1.09 0.001% * 0.0175% (0.22 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 MET 11 20.06 +/- 2.49 0.000% * 0.0396% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 MET 11 24.67 +/- 2.99 0.000% * 0.0494% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 MET 11 27.14 +/- 4.62 0.000% * 0.0203% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 GLU- 14 20.28 +/- 1.33 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG3 MET 11 31.33 +/- 3.92 0.000% * 0.0335% (0.41 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB3 GLU- 14 24.86 +/- 1.82 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 14 21.71 +/- 1.09 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB3 GLU- 14 25.70 +/- 1.33 0.000% * 0.0089% (0.11 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG3 MET 11 32.48 +/- 2.61 0.000% * 0.0251% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 MET 11 29.18 +/- 2.36 0.000% * 0.0126% (0.15 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 14 28.69 +/- 2.04 0.000% * 0.0108% (0.13 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG3 MET 11 36.41 +/- 4.50 0.000% * 0.0305% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 14 (2.08, 1.92, 30.22 ppm): 16 chemical-shift based assignments, quality = 0.831, support = 3.74, residual support = 45.0: * O T HG2 MET 11 - HG3 MET 11 1.75 +/- 0.00 49.976% * 71.8618% (1.00 10.00 4.00 43.74) = 73.841% kept O T HB2 GLU- 14 - HB3 GLU- 14 1.75 +/- 0.00 49.977% * 25.4564% (0.35 10.00 3.00 48.44) = 26.158% kept T HB2 GLU- 14 - HG3 MET 11 9.58 +/- 2.08 0.022% * 0.7170% (1.00 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 GLU- 14 10.10 +/- 2.54 0.025% * 0.2551% (0.36 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 GLU- 14 13.31 +/- 3.06 0.001% * 0.0071% (0.10 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 MET 11 18.82 +/- 4.66 0.000% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 MET 11 30.73 +/- 2.36 0.000% * 0.7044% (0.98 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 MET 11 35.44 +/- 4.04 0.000% * 0.7044% (0.98 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 GLU- 14 23.00 +/- 1.22 0.000% * 0.0250% (0.35 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLU- 14 26.51 +/- 1.72 0.000% * 0.0447% (0.06 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 MET 11 34.22 +/- 3.14 0.000% * 0.1259% (0.18 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLU- 14 23.63 +/- 1.49 0.000% * 0.0105% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HB3 GLU- 14 27.58 +/- 1.65 0.000% * 0.0250% (0.35 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 MET 11 31.68 +/- 3.29 0.000% * 0.0295% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLU- 14 27.74 +/- 1.22 0.000% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 MET 11 35.32 +/- 2.87 0.000% * 0.0097% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 15 (1.92, 1.92, 30.22 ppm): 2 diagonal assignments: * HG3 MET 11 - HG3 MET 11 (1.00) kept HB3 GLU- 14 - HB3 GLU- 14 (0.34) kept Peak 16 (4.29, 2.29, 36.10 ppm): 48 chemical-shift based assignments, quality = 0.884, support = 3.39, residual support = 44.4: * O T HA MET 11 - QB MET 11 2.28 +/- 0.13 45.282% * 85.1002% (1.00 10.00 3.37 43.74) = 86.610% kept O T HA GLU- 14 - QG GLU- 14 2.29 +/- 0.44 52.463% * 11.3536% (0.13 10.00 3.52 48.44) = 13.387% kept T HA GLU- 14 - QG GLU- 15 4.79 +/- 0.65 0.703% * 0.0843% (0.10 10.00 0.02 1.40) = 0.001% HA ALA 12 - QB MET 11 4.19 +/- 0.18 1.191% * 0.0448% (0.53 1.00 0.02 12.16) = 0.001% T HA GLU- 14 - QB MET 11 8.98 +/- 1.15 0.040% * 0.3499% (0.41 10.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 14 9.64 +/- 1.76 0.030% * 0.2762% (0.32 10.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 14 6.88 +/- 1.07 0.208% * 0.0145% (0.17 1.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 10.94 +/- 1.40 0.005% * 0.2052% (0.24 10.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 15 8.52 +/- 1.33 0.037% * 0.0108% (0.13 1.00 0.02 0.02) = 0.000% HA MET 11 - HG3 GLU- 36 18.19 +/- 5.67 0.017% * 0.0106% (0.12 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 14.95 +/- 1.71 0.001% * 0.2047% (0.24 10.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 15 10.16 +/- 2.08 0.012% * 0.0100% (0.12 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 16.80 +/- 1.26 0.000% * 0.2756% (0.32 10.00 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 23.81 +/- 2.86 0.000% * 0.8491% (1.00 10.00 0.02 0.02) = 0.000% HA THR 39 - HG3 GLU- 36 10.60 +/- 1.24 0.006% * 0.0052% (0.06 1.00 0.02 0.02) = 0.000% HA THR 39 - QB MET 11 18.49 +/- 3.84 0.001% * 0.0414% (0.49 1.00 0.02 0.02) = 0.000% T HA GLU- 79 - QB MET 11 26.13 +/- 4.17 0.000% * 0.4818% (0.57 10.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 14 14.81 +/- 1.96 0.001% * 0.0134% (0.16 1.00 0.02 0.02) = 0.000% HA ALA 12 - HG3 GLU- 36 17.43 +/- 4.19 0.001% * 0.0056% (0.07 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 18.12 +/- 2.34 0.000% * 0.0189% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 27.01 +/- 3.65 0.000% * 0.0786% (0.92 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 21.79 +/- 1.41 0.000% * 0.0255% (0.30 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 14 20.04 +/- 1.38 0.000% * 0.0156% (0.18 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG3 GLU- 36 18.37 +/- 0.43 0.000% * 0.0098% (0.12 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 22.46 +/- 1.38 0.000% * 0.0271% (0.32 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HG3 GLU- 36 17.52 +/- 2.29 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 14 17.11 +/- 1.59 0.000% * 0.0043% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 15 16.14 +/- 1.05 0.000% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 29.24 +/- 3.73 0.000% * 0.0834% (0.98 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 22.31 +/- 1.47 0.000% * 0.0201% (0.24 1.00 0.02 0.02) = 0.000% T HA GLU- 79 - HG3 GLU- 36 26.48 +/- 0.55 0.000% * 0.0600% (0.07 10.00 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 15 20.91 +/- 1.60 0.000% * 0.0116% (0.14 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 24.24 +/- 2.01 0.000% * 0.0201% (0.24 1.00 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 31.53 +/- 3.93 0.000% * 0.0834% (0.98 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 25.52 +/- 1.21 0.000% * 0.0271% (0.32 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG3 GLU- 36 22.01 +/- 0.71 0.000% * 0.0106% (0.12 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 30.10 +/- 4.17 0.000% * 0.0414% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 22.92 +/- 2.15 0.000% * 0.0100% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB MET 11 24.47 +/- 2.32 0.000% * 0.0131% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 24.62 +/- 1.20 0.000% * 0.0134% (0.16 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 14 24.84 +/- 1.72 0.000% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QB MET 11 31.96 +/- 3.47 0.000% * 0.0319% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG3 GLU- 36 23.19 +/- 0.89 0.000% * 0.0052% (0.06 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 15 25.09 +/- 1.03 0.000% * 0.0077% (0.09 1.00 0.02 0.02) = 0.000% HA SER 85 - HG3 GLU- 36 26.83 +/- 0.65 0.000% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HB THR 77 - HG3 GLU- 36 29.13 +/- 0.57 0.000% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 57 - HG3 GLU- 36 27.36 +/- 1.05 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 GLU- 36 36.57 +/- 0.74 0.000% * 0.0040% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 17 (2.29, 2.29, 36.10 ppm): 4 diagonal assignments: * QB MET 11 - QB MET 11 (1.00) kept QG GLU- 14 - QG GLU- 14 (0.18) kept QG GLU- 15 - QG GLU- 15 (0.18) kept HG3 GLU- 36 - HG3 GLU- 36 (0.05) kept Peak 19 (2.08, 2.29, 36.10 ppm): 32 chemical-shift based assignments, quality = 0.867, support = 3.29, residual support = 44.7: * O T HG2 MET 11 - QB MET 11 2.30 +/- 0.16 55.929% * 73.8446% (1.00 10.00 3.31 43.74) = 80.280% kept O T HB2 GLU- 14 - QG GLU- 14 2.41 +/- 0.14 42.413% * 23.9110% (0.32 10.00 3.21 48.44) = 19.713% kept T HB2 GLU- 14 - QG GLU- 15 5.38 +/- 0.95 1.024% * 0.1776% (0.24 10.00 0.02 1.40) = 0.004% T HG2 MET 11 - QG GLU- 14 9.65 +/- 2.23 0.391% * 0.2396% (0.32 10.00 0.02 0.02) = 0.002% T HB2 GLU- 14 - QB MET 11 8.64 +/- 1.78 0.096% * 0.7368% (1.00 10.00 0.02 0.02) = 0.001% T HG2 MET 11 - QG GLU- 15 11.33 +/- 1.59 0.007% * 0.1780% (0.24 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLU- 15 8.31 +/- 2.36 0.127% * 0.0049% (0.07 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HG3 GLU- 36 18.77 +/- 5.15 0.003% * 0.0920% (0.12 10.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HG3 GLU- 36 16.64 +/- 2.41 0.001% * 0.0918% (0.12 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLU- 14 12.11 +/- 3.08 0.007% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QB MET 11 16.63 +/- 3.97 0.001% * 0.0205% (0.28 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 15 18.61 +/- 0.87 0.000% * 0.0175% (0.24 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 14 20.12 +/- 1.28 0.000% * 0.0235% (0.32 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 14 23.10 +/- 2.04 0.000% * 0.0420% (0.06 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 15 23.00 +/- 1.33 0.000% * 0.0312% (0.04 10.00 0.02 0.02) = 0.000% HG2 PRO 58 - QB MET 11 27.08 +/- 2.13 0.000% * 0.0724% (0.98 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QB MET 11 30.21 +/- 2.88 0.000% * 0.1293% (0.18 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 15 19.80 +/- 1.49 0.000% * 0.0073% (0.10 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 14 20.78 +/- 1.70 0.000% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 14 24.21 +/- 1.54 0.000% * 0.0235% (0.32 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QB MET 11 31.39 +/- 3.54 0.000% * 0.0724% (0.98 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 GLU- 36 30.70 +/- 1.05 0.000% * 0.0902% (0.12 10.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 15 23.77 +/- 1.19 0.000% * 0.0175% (0.24 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 GLU- 36 18.30 +/- 1.96 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QB MET 11 28.04 +/- 2.88 0.000% * 0.0304% (0.41 1.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 GLU- 36 33.66 +/- 0.97 0.000% * 0.0902% (0.12 10.00 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 15 22.44 +/- 1.62 0.000% * 0.0024% (0.03 1.00 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 14 24.70 +/- 1.34 0.000% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 108 - QB MET 11 31.38 +/- 2.77 0.000% * 0.0100% (0.14 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 GLU- 36 35.52 +/- 1.30 0.000% * 0.0161% (0.02 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 GLU- 36 29.04 +/- 0.86 0.000% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 GLU- 36 28.08 +/- 0.65 0.000% * 0.0012% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 20 (1.92, 2.29, 36.10 ppm): 28 chemical-shift based assignments, quality = 0.804, support = 3.28, residual support = 45.1: * O T HG3 MET 11 - QB MET 11 2.46 +/- 0.15 42.647% * 75.1074% (1.00 10.00 3.31 43.74) = 71.774% kept O T HB3 GLU- 14 - QG GLU- 14 2.36 +/- 0.15 54.602% * 23.0568% (0.31 10.00 3.21 48.44) = 28.210% kept T HG3 MET 11 - QG GLU- 14 9.49 +/- 2.20 1.856% * 0.2437% (0.32 10.00 0.02 0.02) = 0.010% T HB3 GLU- 14 - QB MET 11 8.90 +/- 2.13 0.191% * 0.7105% (0.95 10.00 0.02 0.02) = 0.003% T HB3 GLU- 14 - QG GLU- 15 5.20 +/- 0.61 0.647% * 0.1713% (0.23 10.00 0.02 1.40) = 0.002% T HG3 MET 11 - QG GLU- 15 11.19 +/- 1.64 0.009% * 0.1811% (0.24 10.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 GLU- 36 18.53 +/- 4.88 0.002% * 0.0936% (0.12 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 15 9.82 +/- 2.27 0.024% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% T HB3 GLU- 14 - HG3 GLU- 36 16.40 +/- 2.26 0.001% * 0.0885% (0.12 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 11.26 +/- 2.05 0.007% * 0.0056% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QB MET 11 17.19 +/- 3.62 0.002% * 0.0132% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 14 11.69 +/- 1.38 0.005% * 0.0043% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 GLU- 36 11.68 +/- 0.25 0.004% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 17.14 +/- 2.01 0.000% * 0.0124% (0.17 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 15.86 +/- 1.66 0.001% * 0.0075% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 20.59 +/- 3.31 0.000% * 0.0232% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG3 GLU- 36 14.40 +/- 1.09 0.001% * 0.0029% (0.04 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 24.94 +/- 1.76 0.000% * 0.0678% (0.09 10.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 19.66 +/- 1.15 0.000% * 0.0167% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 17.27 +/- 0.93 0.000% * 0.0081% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 18.65 +/- 1.39 0.000% * 0.0109% (0.15 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 24.08 +/- 1.51 0.000% * 0.0503% (0.07 10.00 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 26.00 +/- 3.15 0.000% * 0.0516% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 25.51 +/- 2.09 0.000% * 0.0337% (0.45 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HG3 GLU- 36 21.01 +/- 0.35 0.000% * 0.0064% (0.09 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 32.02 +/- 3.47 0.000% * 0.0209% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 GLU- 36 30.04 +/- 1.23 0.000% * 0.0042% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 GLU- 36 32.50 +/- 0.72 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 26 (4.31, 4.31, 53.06 ppm): 1 diagonal assignment: * HA ALA 12 - HA ALA 12 (0.75) kept Peak 27 (1.39, 4.31, 53.06 ppm): 13 chemical-shift based assignments, quality = 0.821, support = 2.0, residual support = 12.3: * O T QB ALA 12 - HA ALA 12 2.12 +/- 0.02 99.996% * 99.1918% (0.82 10.00 2.00 12.32) = 100.000% kept HG3 LYS+ 33 - HA ALA 12 14.86 +/- 3.25 0.002% * 0.0992% (0.82 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 12 16.93 +/- 2.06 0.001% * 0.0876% (0.72 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 12 17.98 +/- 1.99 0.000% * 0.0940% (0.78 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 12 20.12 +/- 1.99 0.000% * 0.0940% (0.78 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 12 19.48 +/- 1.87 0.000% * 0.0470% (0.39 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 12 22.14 +/- 2.37 0.000% * 0.0761% (0.63 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 12 25.21 +/- 2.94 0.000% * 0.0292% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 12 30.30 +/- 3.74 0.000% * 0.0840% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 12 30.88 +/- 2.21 0.000% * 0.0636% (0.53 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 12 30.58 +/- 2.64 0.000% * 0.0431% (0.36 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 12 34.63 +/- 1.51 0.000% * 0.0761% (0.63 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 12 29.14 +/- 1.97 0.000% * 0.0142% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 28 (4.31, 1.39, 19.22 ppm): 9 chemical-shift based assignments, quality = 0.82, support = 2.0, residual support = 12.3: * O T HA ALA 12 - QB ALA 12 2.12 +/- 0.02 97.079% * 95.8167% (0.82 10.00 2.00 12.32) = 99.891% kept HA MET 11 - QB ALA 12 3.90 +/- 0.23 2.684% * 3.7844% (0.24 1.00 2.75 12.16) = 0.109% HA GLU- 14 - QB ALA 12 6.02 +/- 0.62 0.237% * 0.1045% (0.89 1.00 0.02 0.02) = 0.000% HA LEU 104 - QB ALA 12 25.04 +/- 2.44 0.000% * 0.1045% (0.89 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 12 20.26 +/- 1.84 0.000% * 0.0246% (0.21 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB ALA 12 26.59 +/- 2.70 0.000% * 0.0991% (0.85 1.00 0.02 0.02) = 0.000% HA TRP 87 - QB ALA 12 26.33 +/- 2.38 0.000% * 0.0275% (0.24 1.00 0.02 0.02) = 0.000% HB THR 77 - QB ALA 12 25.63 +/- 2.32 0.000% * 0.0193% (0.17 1.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 12 27.86 +/- 2.47 0.000% * 0.0193% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 29 (1.39, 1.39, 19.22 ppm): 1 diagonal assignment: * QB ALA 12 - QB ALA 12 (0.89) kept Peak 30 (4.41, 4.41, 58.75 ppm): 3 diagonal assignments: * HA SER 13 - HA SER 13 (1.00) kept HA THR 46 - HA THR 46 (0.39) kept HA SER 37 - HA SER 37 (0.30) kept Peak 31 (3.86, 4.41, 58.75 ppm): 24 chemical-shift based assignments, quality = 0.938, support = 1.98, residual support = 9.84: * O T QB SER 13 - HA SER 13 2.43 +/- 0.12 78.211% * 64.1257% (1.00 10.00 1.93 7.67) = 87.550% kept O T HB3 SER 37 - HA SER 37 3.03 +/- 0.02 21.266% * 33.5377% (0.51 10.00 2.31 25.15) = 12.450% kept HB THR 39 - HA SER 37 5.98 +/- 0.27 0.384% * 0.0354% (0.53 1.00 0.02 2.94) = 0.000% T HB3 SER 37 - HA SER 13 14.61 +/- 2.37 0.003% * 0.6276% (0.95 10.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA THR 46 7.67 +/- 0.36 0.085% * 0.0137% (0.21 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 46 9.41 +/- 0.55 0.025% * 0.0380% (0.57 1.00 0.02 0.02) = 0.000% T QB SER 13 - HA SER 37 15.20 +/- 2.66 0.002% * 0.3545% (0.53 10.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 15.17 +/- 2.07 0.002% * 0.0662% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 13 13.98 +/- 2.24 0.007% * 0.0184% (0.28 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 37 10.97 +/- 0.34 0.010% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 22.75 +/- 2.08 0.000% * 0.4015% (0.61 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 15.58 +/- 0.39 0.001% * 0.0348% (0.52 1.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 15.13 +/- 0.47 0.001% * 0.0244% (0.37 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 24.46 +/- 0.44 0.000% * 0.3798% (0.57 10.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 21.52 +/- 0.41 0.000% * 0.0401% (0.60 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA THR 46 19.28 +/- 0.58 0.000% * 0.0112% (0.17 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 27.79 +/- 2.65 0.000% * 0.0576% (0.87 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 25.34 +/- 0.81 0.000% * 0.0308% (0.46 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 23.93 +/- 0.45 0.000% * 0.0215% (0.32 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 30.02 +/- 2.04 0.000% * 0.0628% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 27.14 +/- 0.30 0.000% * 0.0335% (0.51 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 28.38 +/- 1.49 0.000% * 0.0402% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 13 31.36 +/- 2.38 0.000% * 0.0226% (0.34 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 37 34.64 +/- 0.46 0.000% * 0.0121% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 32 (4.41, 3.86, 64.22 ppm): 22 chemical-shift based assignments, quality = 0.939, support = 1.98, residual support = 9.93: * O T HA SER 13 - QB SER 13 2.43 +/- 0.12 78.127% * 63.0953% (1.00 10.00 1.93 7.67) = 87.041% kept O T HA SER 37 - HB3 SER 37 3.03 +/- 0.02 21.244% * 34.5448% (0.53 10.00 2.31 25.15) = 12.958% kept HA GLU- 15 - QB SER 13 6.97 +/- 0.87 0.205% * 0.0653% (1.00 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 SER 37 6.14 +/- 0.10 0.311% * 0.0136% (0.21 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 SER 37 8.10 +/- 0.18 0.060% * 0.0577% (0.88 1.00 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 14.61 +/- 2.37 0.003% * 0.6102% (0.93 10.00 0.02 0.02) = 0.000% T HA SER 37 - QB SER 13 15.20 +/- 2.66 0.002% * 0.3696% (0.57 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 11.55 +/- 1.38 0.010% * 0.0610% (0.93 1.00 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 10.84 +/- 1.10 0.013% * 0.0370% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 SER 37 9.78 +/- 0.26 0.020% * 0.0083% (0.13 1.00 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 22.75 +/- 2.08 0.000% * 0.4223% (0.65 10.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 15.31 +/- 0.89 0.001% * 0.0345% (0.53 1.00 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 18.03 +/- 2.18 0.001% * 0.0618% (0.95 1.00 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 24.46 +/- 0.44 0.000% * 0.3947% (0.60 10.00 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 19.60 +/- 1.37 0.000% * 0.0651% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 SER 37 17.94 +/- 1.33 0.001% * 0.0208% (0.32 1.00 0.02 0.02) = 0.000% HA ASN 35 - QB SER 13 18.38 +/- 2.54 0.001% * 0.0145% (0.22 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 22.78 +/- 0.62 0.000% * 0.0609% (0.93 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB SER 13 21.72 +/- 1.68 0.000% * 0.0223% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB SER 13 20.09 +/- 2.27 0.000% * 0.0088% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 56 - QB SER 13 23.74 +/- 1.38 0.000% * 0.0163% (0.25 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 SER 37 25.24 +/- 0.80 0.000% * 0.0152% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 33 (3.86, 3.86, 64.22 ppm): 2 diagonal assignments: * QB SER 13 - QB SER 13 (1.00) kept HB3 SER 37 - HB3 SER 37 (0.88) kept Peak 34 (4.31, 4.31, 56.62 ppm): 2 diagonal assignments: * HA GLU- 14 - HA GLU- 14 (1.00) kept HA MET 11 - HA MET 11 (0.16) kept Peak 35 (2.08, 4.31, 56.62 ppm): 16 chemical-shift based assignments, quality = 0.965, support = 3.02, residual support = 48.2: * O T HB2 GLU- 14 - HA GLU- 14 2.77 +/- 0.17 86.364% * 70.8449% (1.00 10.00 2.96 48.44) = 94.266% kept O T HG2 MET 11 - HA MET 11 3.86 +/- 0.30 13.414% * 27.7398% (0.39 10.00 4.00 43.74) = 5.733% kept T HG2 MET 11 - HA GLU- 14 10.23 +/- 1.54 0.062% * 0.7069% (1.00 10.00 0.02 0.02) = 0.001% T HB2 GLU- 14 - HA MET 11 9.61 +/- 1.70 0.110% * 0.2780% (0.39 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 14 12.41 +/- 3.43 0.028% * 0.0219% (0.31 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA MET 11 17.19 +/- 4.51 0.013% * 0.0043% (0.06 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA GLU- 14 15.26 +/- 1.53 0.004% * 0.0109% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 18.41 +/- 4.29 0.003% * 0.0086% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 22.39 +/- 0.70 0.000% * 0.0702% (0.99 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 26.16 +/- 1.56 0.000% * 0.1093% (0.15 10.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 27.68 +/- 1.23 0.000% * 0.0702% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 23.74 +/- 1.25 0.000% * 0.0266% (0.38 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 30.37 +/- 2.25 0.000% * 0.0276% (0.39 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 33.98 +/- 2.61 0.000% * 0.0429% (0.06 10.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 35.20 +/- 3.50 0.000% * 0.0276% (0.39 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 31.39 +/- 2.78 0.000% * 0.0104% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 36 (2.27, 4.31, 56.62 ppm): 18 chemical-shift based assignments, quality = 0.875, support = 3.49, residual support = 47.2: * O T QG GLU- 14 - HA GLU- 14 2.29 +/- 0.44 53.159% * 45.0668% (1.00 10.00 3.52 48.44) = 82.963% kept O T QB MET 11 - HA MET 11 2.28 +/- 0.13 46.037% * 10.0127% (0.22 10.00 3.37 43.74) = 15.963% kept T QG GLU- 15 - HA GLU- 14 4.79 +/- 0.65 0.712% * 43.4925% (0.97 10.00 2.80 1.40) = 1.073% kept T QB MET 11 - HA GLU- 14 8.98 +/- 1.15 0.042% * 0.2551% (0.57 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA MET 11 9.64 +/- 1.76 0.031% * 0.1769% (0.39 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA MET 11 10.94 +/- 1.40 0.005% * 0.1707% (0.38 10.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA GLU- 14 16.85 +/- 0.67 0.000% * 0.4497% (1.00 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLU- 14 11.94 +/- 1.31 0.003% * 0.0447% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 11 18.20 +/- 4.84 0.010% * 0.0055% (0.12 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 14 15.11 +/- 1.28 0.001% * 0.0139% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA MET 11 24.40 +/- 2.73 0.000% * 0.1765% (0.39 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 11 19.75 +/- 2.40 0.000% * 0.0175% (0.39 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 14 21.40 +/- 0.61 0.000% * 0.0310% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 14 25.57 +/- 1.56 0.000% * 0.0435% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 11 28.79 +/- 2.41 0.000% * 0.0121% (0.27 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA MET 11 31.14 +/- 3.46 0.000% * 0.0171% (0.38 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 14 29.38 +/- 1.80 0.000% * 0.0100% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA MET 11 36.63 +/- 4.10 0.000% * 0.0039% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 38 (4.31, 2.08, 30.50 ppm): 30 chemical-shift based assignments, quality = 0.977, support = 2.97, residual support = 48.2: * O T HA GLU- 14 - HB2 GLU- 14 2.77 +/- 0.17 81.334% * 81.8178% (1.00 10.00 2.96 48.44) = 97.330% kept O T HA MET 11 - HG2 MET 11 3.86 +/- 0.30 12.767% * 12.5961% (0.15 10.00 4.00 43.74) = 2.352% kept HA ALA 12 - HG2 MET 11 4.77 +/- 0.86 5.033% * 4.2904% (0.37 1.00 2.86 12.16) = 0.316% HA ALA 12 - HB2 GLU- 14 6.72 +/- 1.27 0.695% * 0.0802% (0.98 1.00 0.02 0.02) = 0.001% T HA MET 11 - HB2 GLU- 14 9.61 +/- 1.70 0.103% * 0.3364% (0.41 10.00 0.02 0.02) = 0.001% T HA GLU- 14 - HG2 MET 11 10.23 +/- 1.54 0.057% * 0.3064% (0.37 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 19.24 +/- 1.10 0.001% * 0.0307% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 14.87 +/- 0.85 0.004% * 0.0045% (0.06 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 26.16 +/- 1.56 0.000% * 0.1203% (0.15 10.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 15.35 +/- 1.08 0.003% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 GLU- 14 26.53 +/- 1.76 0.000% * 0.0655% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 27.62 +/- 1.21 0.000% * 0.0811% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 24.42 +/- 1.67 0.000% * 0.0182% (0.22 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 25.63 +/- 1.03 0.000% * 0.0253% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 28.78 +/- 1.14 0.000% * 0.0253% (0.31 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 26.98 +/- 3.34 0.000% * 0.0115% (0.14 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 33.98 +/- 2.61 0.000% * 0.0495% (0.06 10.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 25.89 +/- 0.91 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 33.99 +/- 4.68 0.000% * 0.0304% (0.37 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 GLU- 14 27.17 +/- 1.23 0.000% * 0.0111% (0.14 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 22.79 +/- 1.08 0.000% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% HA LEU 104 - HG2 MET 11 32.29 +/- 3.69 0.000% * 0.0245% (0.30 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 ARG+ 54 26.71 +/- 0.65 0.000% * 0.0096% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 31.56 +/- 1.76 0.000% * 0.0118% (0.14 1.00 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 33.13 +/- 4.45 0.000% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 30.46 +/- 3.82 0.000% * 0.0068% (0.08 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 ARG+ 54 23.41 +/- 0.86 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 25.61 +/- 0.82 0.000% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 35.63 +/- 4.52 0.000% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 87 - HG2 MET 11 33.85 +/- 4.16 0.000% * 0.0041% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 39 (2.08, 2.08, 30.50 ppm): 3 diagonal assignments: * HB2 GLU- 14 - HB2 GLU- 14 (1.00) kept HG2 MET 11 - HG2 MET 11 (0.37) kept HB2 ARG+ 54 - HB2 ARG+ 54 (0.02) kept Peak 40 (2.27, 2.08, 30.50 ppm): 27 chemical-shift based assignments, quality = 0.83, support = 3.22, residual support = 46.6: * O T QG GLU- 14 - HB2 GLU- 14 2.41 +/- 0.14 42.464% * 45.4322% (1.00 10.00 3.21 48.44) = 76.750% kept O T QB MET 11 - HG2 MET 11 2.30 +/- 0.16 56.002% * 9.6322% (0.21 10.00 3.31 43.74) = 21.459% kept T QG GLU- 15 - HB2 GLU- 14 5.38 +/- 0.95 1.025% * 43.8452% (0.97 10.00 2.29 1.40) = 1.787% kept T QG GLU- 14 - HG2 MET 11 9.65 +/- 2.23 0.393% * 0.1701% (0.37 10.00 0.02 0.02) = 0.003% T QB MET 11 - HB2 GLU- 14 8.64 +/- 1.78 0.096% * 0.2572% (0.57 10.00 0.02 0.02) = 0.001% T QG GLU- 15 - HG2 MET 11 11.33 +/- 1.59 0.007% * 0.1642% (0.36 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 12.37 +/- 1.26 0.003% * 0.0450% (0.99 1.00 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 16.13 +/- 1.01 0.001% * 0.0459% (0.10 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 GLU- 14 13.69 +/- 1.45 0.001% * 0.0140% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 16.97 +/- 1.18 0.000% * 0.0453% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HG2 MET 11 18.76 +/- 4.79 0.002% * 0.0053% (0.12 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ARG+ 54 11.60 +/- 1.31 0.005% * 0.0015% (0.03 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 14.47 +/- 0.78 0.001% * 0.0067% (0.15 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 23.10 +/- 2.04 0.000% * 0.0668% (0.15 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 23.00 +/- 1.33 0.000% * 0.0645% (0.14 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 20.18 +/- 2.56 0.000% * 0.0169% (0.37 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 16.86 +/- 0.91 0.000% * 0.0064% (0.14 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 22.11 +/- 0.95 0.000% * 0.0312% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 18.29 +/- 1.57 0.000% * 0.0066% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 25.09 +/- 1.88 0.000% * 0.0438% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 24.83 +/- 3.11 0.000% * 0.0170% (0.37 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 30.21 +/- 2.88 0.000% * 0.0378% (0.08 10.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 31.54 +/- 4.12 0.000% * 0.0164% (0.36 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 29.20 +/- 2.31 0.000% * 0.0117% (0.26 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 14 29.34 +/- 2.04 0.000% * 0.0101% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ARG+ 54 28.56 +/- 1.35 0.000% * 0.0021% (0.05 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG2 MET 11 37.04 +/- 4.52 0.000% * 0.0038% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 42 (4.31, 2.27, 36.31 ppm): 30 chemical-shift based assignments, quality = 0.91, support = 3.51, residual support = 48.0: * O T HA GLU- 14 - QG GLU- 14 2.29 +/- 0.44 52.482% * 85.4905% (1.00 10.00 3.52 48.44) = 89.662% kept O T HA MET 11 - QB MET 11 2.28 +/- 0.13 45.301% * 11.4057% (0.13 10.00 3.37 43.74) = 10.326% kept T HA GLU- 14 - QG GLU- 15 4.79 +/- 0.65 0.703% * 0.7522% (0.88 10.00 0.02 1.40) = 0.011% HA ALA 12 - QB MET 11 4.19 +/- 0.18 1.191% * 0.0272% (0.32 1.00 0.02 12.16) = 0.001% HA ALA 12 - QG GLU- 14 6.88 +/- 1.07 0.208% * 0.0838% (0.98 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - QB MET 11 8.98 +/- 1.15 0.040% * 0.2774% (0.32 10.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 14 9.64 +/- 1.76 0.030% * 0.3515% (0.41 10.00 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 15 8.52 +/- 1.33 0.037% * 0.0737% (0.86 1.00 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 10.94 +/- 1.40 0.005% * 0.3092% (0.36 10.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 14.95 +/- 1.71 0.001% * 0.2823% (0.33 10.00 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 16.80 +/- 1.26 0.000% * 0.3209% (0.38 10.00 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 15 19.56 +/- 2.21 0.000% * 0.0602% (0.70 1.00 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 23.81 +/- 2.86 0.000% * 0.1041% (0.12 10.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 18.12 +/- 2.34 0.000% * 0.0167% (0.20 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 22.92 +/- 2.15 0.000% * 0.0746% (0.87 1.00 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 14 23.65 +/- 1.48 0.000% * 0.0685% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 24.62 +/- 1.20 0.000% * 0.0847% (0.99 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 22.46 +/- 1.38 0.000% * 0.0264% (0.31 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 21.79 +/- 1.41 0.000% * 0.0190% (0.22 1.00 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 22.31 +/- 1.47 0.000% * 0.0232% (0.27 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 24.24 +/- 2.01 0.000% * 0.0232% (0.27 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 15 21.91 +/- 2.07 0.000% * 0.0102% (0.12 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 25.52 +/- 1.21 0.000% * 0.0264% (0.31 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 14 24.15 +/- 1.17 0.000% * 0.0116% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 30.10 +/- 4.17 0.000% * 0.0275% (0.32 1.00 0.02 0.02) = 0.000% HA LEU 104 - QB MET 11 28.65 +/- 3.58 0.000% * 0.0222% (0.26 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 27.01 +/- 3.65 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 29.24 +/- 3.73 0.000% * 0.0086% (0.10 1.00 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 31.53 +/- 3.93 0.000% * 0.0086% (0.10 1.00 0.02 0.02) = 0.000% HA TRP 87 - QB MET 11 29.97 +/- 3.73 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 44 (2.27, 2.27, 36.31 ppm): 3 diagonal assignments: * QG GLU- 14 - QG GLU- 14 (1.00) kept QG GLU- 15 - QG GLU- 15 (0.85) kept QB MET 11 - QB MET 11 (0.18) kept Peak 45 (1.92, 2.27, 36.31 ppm): 18 chemical-shift based assignments, quality = 0.866, support = 3.23, residual support = 47.5: * O T HB3 GLU- 14 - QG GLU- 14 2.36 +/- 0.15 54.623% * 74.4402% (1.00 10.00 3.21 48.44) = 80.631% kept O T HG3 MET 11 - QB MET 11 2.46 +/- 0.15 42.664% * 22.8520% (0.31 10.00 3.31 43.74) = 19.333% kept T HG3 MET 11 - QG GLU- 14 9.49 +/- 2.20 1.856% * 0.7042% (0.95 10.00 0.02 0.02) = 0.026% T HB3 GLU- 14 - QG GLU- 15 5.20 +/- 0.61 0.647% * 0.6550% (0.88 10.00 0.02 1.40) = 0.008% T HB3 GLU- 14 - QB MET 11 8.90 +/- 2.13 0.191% * 0.2416% (0.32 10.00 0.02 0.02) = 0.001% T HG3 MET 11 - QG GLU- 15 11.19 +/- 1.64 0.009% * 0.6196% (0.83 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 11.26 +/- 2.05 0.007% * 0.0319% (0.43 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 15.86 +/- 1.66 0.001% * 0.0362% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 17.14 +/- 2.01 0.000% * 0.0568% (0.76 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 19.66 +/- 1.15 0.000% * 0.0646% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 17.27 +/- 0.93 0.000% * 0.0182% (0.24 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 18.65 +/- 1.39 0.000% * 0.0207% (0.28 1.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 24.94 +/- 1.76 0.000% * 0.1149% (0.15 10.00 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 24.08 +/- 1.51 0.000% * 0.1011% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 20.59 +/- 3.31 0.000% * 0.0118% (0.16 1.00 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 26.00 +/- 3.15 0.000% * 0.0210% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 25.51 +/- 2.09 0.000% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 32.02 +/- 3.47 0.000% * 0.0037% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 50 (4.41, 4.41, 56.54 ppm): 3 diagonal assignments: * HA GLU- 15 - HA GLU- 15 (1.00) kept HA LEU 40 - HA LEU 40 (0.76) kept HA ASN 35 - HA ASN 35 (0.04) kept Peak 51 (2.27, 4.41, 56.54 ppm): 27 chemical-shift based assignments, quality = 0.999, support = 2.19, residual support = 9.9: * O T QG GLU- 15 - HA GLU- 15 2.43 +/- 0.55 95.540% * 49.8424% (1.00 10.00 2.17 10.26) = 95.930% kept T QG GLU- 14 - HA GLU- 15 4.54 +/- 0.62 4.200% * 48.1014% (0.97 10.00 2.82 1.40) = 4.070% kept HB3 PHE 72 - HA GLU- 15 8.06 +/- 1.35 0.148% * 0.0460% (0.92 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 15 11.48 +/- 1.19 0.015% * 0.3619% (0.73 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA LEU 40 12.03 +/- 2.21 0.009% * 0.4031% (0.81 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA LEU 40 10.76 +/- 0.42 0.028% * 0.0372% (0.75 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA LEU 40 16.44 +/- 1.68 0.002% * 0.3890% (0.78 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASN 35 13.56 +/- 2.34 0.004% * 0.0924% (0.19 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 15 13.45 +/- 0.69 0.006% * 0.0489% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LEU 40 13.16 +/- 0.47 0.007% * 0.0395% (0.79 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 40 12.89 +/- 0.80 0.012% * 0.0212% (0.43 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA LEU 40 21.02 +/- 3.57 0.001% * 0.2927% (0.59 10.00 0.02 0.02) = 0.000% T QB MET 11 - HA ASN 35 20.32 +/- 4.36 0.002% * 0.0671% (0.13 10.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASN 35 17.33 +/- 1.84 0.001% * 0.0892% (0.18 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 15 13.72 +/- 1.04 0.006% * 0.0099% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 15 17.48 +/- 0.68 0.001% * 0.0262% (0.53 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA ASN 35 15.51 +/- 0.55 0.003% * 0.0085% (0.17 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 40 15.47 +/- 0.35 0.003% * 0.0080% (0.16 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 40 20.12 +/- 0.47 0.001% * 0.0350% (0.70 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASN 35 12.78 +/- 0.27 0.009% * 0.0018% (0.04 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 15 23.12 +/- 1.29 0.000% * 0.0432% (0.87 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ASN 35 17.95 +/- 0.45 0.001% * 0.0091% (0.18 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASN 35 19.94 +/- 0.80 0.001% * 0.0049% (0.10 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASN 35 22.27 +/- 0.44 0.000% * 0.0080% (0.16 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 40 24.87 +/- 0.56 0.000% * 0.0055% (0.11 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 15 26.62 +/- 1.51 0.000% * 0.0067% (0.14 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASN 35 29.27 +/- 0.71 0.000% * 0.0013% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 52 (2.01, 4.41, 56.54 ppm): 36 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 10.3: * O T QB GLU- 15 - HA GLU- 15 2.44 +/- 0.15 89.506% * 95.2027% (1.00 10.00 3.00 10.26) = 99.994% kept T HB2 GLN 17 - HA GLU- 15 6.12 +/- 0.20 0.392% * 0.9520% (1.00 10.00 0.02 0.74) = 0.004% T HB3 PRO 68 - HA GLU- 15 9.33 +/- 2.67 0.098% * 0.7623% (0.80 10.00 0.02 0.02) = 0.001% HB3 GLU- 100 - HA ASN 35 4.50 +/- 1.17 8.964% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 15 6.62 +/- 0.67 0.294% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 40 6.46 +/- 1.08 0.583% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% T QB GLU- 15 - HA LEU 40 12.35 +/- 1.70 0.009% * 0.7699% (0.81 10.00 0.02 0.02) = 0.000% T HB3 PRO 68 - HA LEU 40 12.80 +/- 0.67 0.005% * 0.6165% (0.65 10.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 15 9.60 +/- 0.97 0.031% * 0.0391% (0.41 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 15 10.90 +/- 1.83 0.021% * 0.0463% (0.49 1.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HA LEU 40 16.74 +/- 0.62 0.001% * 0.7699% (0.81 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLU- 15 9.82 +/- 1.15 0.030% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 40 10.37 +/- 0.75 0.017% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 40 12.99 +/- 1.38 0.005% * 0.0375% (0.39 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 40 13.30 +/- 0.37 0.004% * 0.0436% (0.46 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 40 12.73 +/- 0.58 0.005% * 0.0317% (0.33 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA ASN 35 14.08 +/- 1.60 0.004% * 0.0177% (0.19 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ASN 35 10.20 +/- 0.59 0.018% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ASN 35 12.03 +/- 0.48 0.007% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 15 18.62 +/- 1.12 0.001% * 0.0901% (0.95 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA LEU 40 16.85 +/- 0.90 0.001% * 0.0498% (0.52 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA LEU 40 14.63 +/- 0.66 0.002% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 40 20.11 +/- 0.61 0.000% * 0.0728% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA ASN 35 15.41 +/- 0.37 0.001% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LEU 40 21.77 +/- 0.50 0.000% * 0.0763% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ASN 35 17.36 +/- 0.68 0.001% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLU- 15 18.79 +/- 1.91 0.001% * 0.0212% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ASN 35 17.50 +/- 0.57 0.001% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 15 23.00 +/- 1.09 0.000% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 15 19.37 +/- 0.67 0.000% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA ASN 35 20.47 +/- 0.63 0.000% * 0.0177% (0.19 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 15 27.08 +/- 0.73 0.000% * 0.0944% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ASN 35 18.29 +/- 0.88 0.001% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA ASN 35 22.50 +/- 0.87 0.000% * 0.0114% (0.12 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ASN 35 28.13 +/- 0.47 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA ASN 35 21.82 +/- 0.64 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 53 (4.41, 2.27, 36.40 ppm): 33 chemical-shift based assignments, quality = 0.993, support = 2.18, residual support = 9.92: * O T HA GLU- 15 - QG GLU- 15 2.43 +/- 0.55 91.197% * 49.2142% (1.00 10.00 2.17 10.26) = 96.240% kept T HA GLU- 15 - QG GLU- 14 4.54 +/- 0.62 3.784% * 43.3010% (0.88 10.00 2.82 1.40) = 3.513% kept HA SER 13 - QG GLU- 14 5.23 +/- 0.56 1.995% * 5.7197% (0.88 1.00 2.64 6.66) = 0.245% HA SER 13 - QG GLU- 15 6.44 +/- 1.02 1.945% * 0.0492% (1.00 1.00 0.02 0.02) = 0.002% HA GLN 17 - QG GLU- 15 6.84 +/- 0.52 0.284% * 0.0279% (0.57 1.00 0.02 0.74) = 0.000% HA SER 13 - QB MET 11 6.28 +/- 0.73 0.574% * 0.0119% (0.24 1.00 0.02 0.02) = 0.000% T HA LEU 40 - QG GLU- 15 12.03 +/- 2.21 0.009% * 0.4655% (0.95 10.00 0.02 0.02) = 0.000% HA GLN 17 - QG GLU- 14 8.15 +/- 0.94 0.150% * 0.0245% (0.50 1.00 0.02 0.02) = 0.000% T HA GLU- 15 - QB MET 11 11.48 +/- 1.19 0.014% * 0.1186% (0.24 10.00 0.02 0.02) = 0.000% T HA LEU 40 - QG GLU- 14 16.44 +/- 1.68 0.002% * 0.4096% (0.83 10.00 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 15 13.56 +/- 2.34 0.004% * 0.1096% (0.22 10.00 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 15 11.19 +/- 1.91 0.014% * 0.0279% (0.57 1.00 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 14 17.33 +/- 1.84 0.001% * 0.0964% (0.20 10.00 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 15 15.48 +/- 0.91 0.002% * 0.0491% (1.00 1.00 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 14 16.76 +/- 1.34 0.002% * 0.0432% (0.88 1.00 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 14 15.10 +/- 2.17 0.003% * 0.0245% (0.50 1.00 0.02 0.02) = 0.000% T HA LEU 40 - QB MET 11 21.02 +/- 3.57 0.001% * 0.1122% (0.23 10.00 0.02 0.02) = 0.000% HA SER 37 - QB MET 11 16.81 +/- 4.64 0.009% * 0.0067% (0.14 1.00 0.02 0.02) = 0.000% T HA ASN 35 - QB MET 11 20.32 +/- 4.36 0.002% * 0.0264% (0.05 10.00 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 15 16.26 +/- 1.15 0.002% * 0.0168% (0.34 1.00 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 14 19.21 +/- 1.42 0.001% * 0.0280% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 15 14.17 +/- 2.36 0.003% * 0.0067% (0.14 1.00 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 15 18.79 +/- 1.25 0.001% * 0.0318% (0.65 1.00 0.02 0.02) = 0.000% HA GLN 17 - QB MET 11 15.35 +/- 1.54 0.002% * 0.0067% (0.14 1.00 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 14 20.42 +/- 1.03 0.000% * 0.0148% (0.30 1.00 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 15 19.16 +/- 1.17 0.001% * 0.0123% (0.25 1.00 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 14 20.67 +/- 1.42 0.000% * 0.0108% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 14 18.45 +/- 1.75 0.001% * 0.0059% (0.12 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB MET 11 23.84 +/- 2.07 0.000% * 0.0118% (0.24 1.00 0.02 0.02) = 0.000% HA THR 46 - QB MET 11 26.45 +/- 3.22 0.000% * 0.0077% (0.16 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB MET 11 22.90 +/- 3.80 0.000% * 0.0016% (0.03 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB MET 11 25.29 +/- 2.35 0.000% * 0.0040% (0.08 1.00 0.02 0.02) = 0.000% HA ILE 56 - QB MET 11 27.71 +/- 2.31 0.000% * 0.0030% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 55 (2.27, 2.27, 36.40 ppm): 3 diagonal assignments: * QG GLU- 15 - QG GLU- 15 (1.00) kept QG GLU- 14 - QG GLU- 14 (0.85) kept QB MET 11 - QB MET 11 (0.18) kept Peak 59 (4.04, 4.04, 45.84 ppm): 1 diagonal assignment: * HA1 GLY 16 - HA1 GLY 16 (1.00) kept Peak 60 (4.42, 4.42, 54.38 ppm): 1 diagonal assignment: * HA GLN 17 - HA GLN 17 (1.00) kept Peak 61 (2.01, 4.42, 54.38 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.7: * O T HB2 GLN 17 - HA GLN 17 2.57 +/- 0.08 99.162% * 97.7872% (1.00 10.00 4.00 83.71) = 99.994% kept T QB GLU- 15 - HA GLN 17 6.68 +/- 0.14 0.329% * 0.9779% (1.00 10.00 0.02 0.74) = 0.003% T HB3 PRO 68 - HA GLN 17 8.63 +/- 2.57 0.258% * 0.7830% (0.80 10.00 0.02 0.02) = 0.002% HB ILE 19 - HA GLN 17 7.66 +/- 0.39 0.155% * 0.0554% (0.57 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLN 17 9.40 +/- 1.78 0.077% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLN 17 12.74 +/- 0.69 0.007% * 0.0402% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLN 17 12.49 +/- 0.64 0.008% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 17 15.23 +/- 0.64 0.002% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLN 17 19.59 +/- 0.73 0.001% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLN 17 21.35 +/- 0.66 0.000% * 0.0925% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLN 17 22.75 +/- 0.62 0.000% * 0.0969% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLN 17 20.76 +/- 1.45 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 62 (2.21, 4.42, 54.38 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 83.7: * O T QG GLN 17 - HA GLN 17 2.85 +/- 0.53 99.835% * 98.5118% (0.76 10.00 4.31 83.71) = 99.998% kept T HB VAL 70 - HA GLN 17 9.30 +/- 1.24 0.153% * 1.0767% (0.84 10.00 0.02 0.02) = 0.002% HB2 MET 96 - HA GLN 17 15.97 +/- 0.55 0.005% * 0.1278% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 17 17.85 +/- 1.16 0.003% * 0.0730% (0.57 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 17 20.19 +/- 1.04 0.001% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLN 17 21.05 +/- 0.60 0.001% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 17 19.29 +/- 0.83 0.002% * 0.0440% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 63 (4.42, 2.01, 31.84 ppm): 24 chemical-shift based assignments, quality = 0.201, support = 3.54, residual support = 49.8: * O T HA GLN 17 - HB2 GLN 17 2.57 +/- 0.08 42.077% * 57.9333% (0.24 10.00 4.00 83.71) = 53.821% kept O T HA GLU- 15 - QB GLU- 15 2.44 +/- 0.15 56.800% * 36.8149% (0.15 10.00 3.00 10.26) = 46.170% kept T HA GLN 17 - HB3 PRO 68 8.63 +/- 2.57 0.115% * 1.4535% (0.61 10.00 0.02 0.02) = 0.004% T HA GLN 17 - QB GLU- 15 6.68 +/- 0.14 0.137% * 0.6503% (0.27 10.00 0.02 0.74) = 0.002% T HA GLU- 15 - HB2 GLN 17 6.12 +/- 0.20 0.240% * 0.3280% (0.14 10.00 0.02 0.74) = 0.002% T HA GLU- 15 - HB3 PRO 68 9.33 +/- 2.67 0.056% * 0.8229% (0.34 10.00 0.02 0.02) = 0.001% HA SER 13 - QB GLU- 15 5.70 +/- 0.88 0.513% * 0.0368% (0.15 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HB3 PRO 68 12.80 +/- 0.67 0.003% * 0.5455% (0.23 10.00 0.02 0.02) = 0.000% T HA LEU 40 - QB GLU- 15 12.35 +/- 1.70 0.005% * 0.2441% (0.10 10.00 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 68 13.62 +/- 3.82 0.008% * 0.0823% (0.34 1.00 0.02 0.02) = 0.000% HA SER 37 - QB GLU- 15 11.34 +/- 1.52 0.010% * 0.0650% (0.27 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 17 11.05 +/- 1.63 0.018% * 0.0328% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 GLN 17 11.04 +/- 0.98 0.008% * 0.0305% (0.13 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 68 14.65 +/- 0.98 0.001% * 0.1454% (0.61 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 GLN 17 16.74 +/- 0.62 0.001% * 0.2174% (0.09 10.00 0.02 0.02) = 0.000% HA VAL 42 - QB GLU- 15 13.29 +/- 1.34 0.003% * 0.0394% (0.16 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 PRO 68 14.57 +/- 0.35 0.001% * 0.0882% (0.37 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 PRO 68 15.06 +/- 1.01 0.001% * 0.0765% (0.32 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 17 14.35 +/- 0.51 0.001% * 0.0351% (0.15 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 GLN 17 15.84 +/- 0.64 0.001% * 0.0574% (0.24 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB GLU- 15 15.53 +/- 0.36 0.001% * 0.0342% (0.14 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 GLN 17 19.27 +/- 0.94 0.000% * 0.0579% (0.24 1.00 0.02 0.02) = 0.000% HA THR 46 - QB GLU- 15 19.43 +/- 0.64 0.000% * 0.0645% (0.27 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 68 22.59 +/- 1.08 0.000% * 0.1441% (0.60 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 64 (2.01, 2.01, 31.84 ppm): 3 diagonal assignments: HB3 PRO 68 - HB3 PRO 68 (0.49) kept QB GLU- 15 - QB GLU- 15 (0.27) kept * HB2 GLN 17 - HB2 GLN 17 (0.24) kept Peak 65 (2.21, 2.01, 31.84 ppm): 21 chemical-shift based assignments, quality = 0.185, support = 4.31, residual support = 83.7: * O T QG GLN 17 - HB2 GLN 17 2.36 +/- 0.07 98.732% * 84.9728% (0.18 10.00 4.31 83.71) = 99.981% kept T QG GLN 17 - QB GLU- 15 5.40 +/- 0.61 0.888% * 0.9538% (0.21 10.00 0.02 0.74) = 0.010% T QG GLN 17 - HB3 PRO 68 8.77 +/- 2.92 0.191% * 2.1320% (0.46 10.00 0.02 0.02) = 0.005% T HB VAL 70 - HB3 PRO 68 7.44 +/- 0.62 0.114% * 2.3301% (0.51 10.00 0.02 0.02) = 0.003% T HB VAL 70 - QB GLU- 15 9.06 +/- 1.39 0.058% * 1.0424% (0.23 10.00 0.02 0.02) = 0.001% T HB VAL 70 - HB2 GLN 17 11.49 +/- 1.15 0.009% * 0.9287% (0.20 10.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB3 PRO 68 16.80 +/- 0.87 0.001% * 1.8047% (0.39 10.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - QB GLU- 15 15.52 +/- 1.79 0.002% * 0.8073% (0.18 10.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - QB GLU- 15 17.70 +/- 1.02 0.001% * 0.8073% (0.18 10.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB2 GLN 17 20.09 +/- 0.55 0.000% * 0.7193% (0.16 10.00 0.02 0.02) = 0.000% HB2 MET 96 - QB GLU- 15 16.42 +/- 1.23 0.001% * 0.1237% (0.27 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 PRO 68 18.56 +/- 0.50 0.000% * 0.2765% (0.60 1.00 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB2 GLN 17 21.82 +/- 0.96 0.000% * 0.7193% (0.16 10.00 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB3 PRO 68 25.73 +/- 1.68 0.000% * 1.8047% (0.39 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 GLN 17 16.77 +/- 0.47 0.001% * 0.1102% (0.24 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLN 17 16.61 +/- 1.31 0.001% * 0.0629% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 PRO 68 18.99 +/- 1.20 0.000% * 0.0952% (0.21 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QB GLU- 15 19.52 +/- 0.99 0.000% * 0.0707% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QB GLU- 15 19.86 +/- 1.46 0.000% * 0.0426% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 PRO 68 25.10 +/- 1.35 0.000% * 0.1579% (0.34 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 GLN 17 20.93 +/- 0.72 0.000% * 0.0379% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 66 (4.42, 2.21, 33.80 ppm): 16 chemical-shift based assignments, quality = 0.758, support = 4.28, residual support = 83.1: * O T HA GLN 17 - QG GLN 17 2.85 +/- 0.53 71.593% * 97.2414% (0.76 10.00 4.31 83.71) = 99.207% kept HA GLU- 15 - QG GLN 17 4.33 +/- 1.10 26.830% * 2.0719% (0.43 1.00 0.75 0.74) = 0.792% T HA GLN 17 - HB VAL 70 9.30 +/- 1.24 0.085% * 0.1992% (0.16 10.00 0.02 0.02) = 0.000% HA LEU 40 - HB VAL 70 6.71 +/- 0.91 1.023% * 0.0075% (0.06 1.00 0.02 34.69) = 0.000% HA SER 13 - QG GLN 17 8.55 +/- 0.95 0.132% * 0.0551% (0.43 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB VAL 70 7.62 +/- 0.38 0.235% * 0.0121% (0.09 1.00 0.02 1.41) = 0.000% HA PRO 58 - QG GLN 17 11.03 +/- 0.86 0.022% * 0.0512% (0.40 1.00 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 17 13.34 +/- 0.64 0.009% * 0.0590% (0.46 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB VAL 70 10.32 +/- 1.19 0.039% * 0.0113% (0.09 1.00 0.02 0.02) = 0.000% HA THR 46 - QG GLN 17 15.54 +/- 0.60 0.003% * 0.0964% (0.76 1.00 0.02 0.02) = 0.000% HA SER 37 - QG GLN 17 16.38 +/- 1.14 0.003% * 0.0972% (0.76 1.00 0.02 0.02) = 0.000% HA SER 37 - HB VAL 70 12.79 +/- 0.60 0.011% * 0.0199% (0.16 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG GLN 17 14.82 +/- 0.78 0.004% * 0.0365% (0.29 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB VAL 70 13.33 +/- 0.75 0.008% * 0.0105% (0.08 1.00 0.02 0.02) = 0.000% HA SER 13 - HB VAL 70 16.35 +/- 1.64 0.003% * 0.0113% (0.09 1.00 0.02 0.02) = 0.000% HA THR 46 - HB VAL 70 18.04 +/- 0.60 0.001% * 0.0197% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 67 (2.01, 2.21, 33.80 ppm): 24 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 83.7: * O T HB2 GLN 17 - QG GLN 17 2.36 +/- 0.07 98.013% * 95.9708% (0.76 10.00 4.31 83.71) = 99.989% kept T QB GLU- 15 - QG GLN 17 5.40 +/- 0.61 0.879% * 0.9597% (0.76 10.00 0.02 0.74) = 0.009% T HB3 PRO 68 - QG GLN 17 8.77 +/- 2.92 0.190% * 0.7685% (0.61 10.00 0.02 0.02) = 0.002% HB ILE 19 - QG GLN 17 6.66 +/- 1.29 0.434% * 0.0543% (0.43 1.00 0.02 0.02) = 0.000% T HB3 PRO 68 - HB VAL 70 7.44 +/- 0.62 0.113% * 0.1574% (0.13 10.00 0.02 0.02) = 0.000% T QB GLU- 15 - HB VAL 70 9.06 +/- 1.39 0.058% * 0.1966% (0.16 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLN 17 9.75 +/- 2.24 0.053% * 0.0467% (0.37 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB VAL 70 7.37 +/- 1.19 0.185% * 0.0096% (0.08 1.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HB VAL 70 11.49 +/- 1.15 0.009% * 0.1966% (0.16 10.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLN 17 11.07 +/- 1.55 0.013% * 0.0395% (0.31 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLN 17 18.48 +/- 1.65 0.001% * 0.9078% (0.72 10.00 0.02 0.02) = 0.000% T HB3 GLU- 100 - HB VAL 70 12.91 +/- 1.25 0.005% * 0.0438% (0.03 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG GLN 17 11.30 +/- 1.21 0.010% * 0.0168% (0.13 1.00 0.02 0.02) = 0.000% HB ILE 19 - HB VAL 70 10.81 +/- 0.61 0.011% * 0.0111% (0.09 1.00 0.02 0.02) = 0.000% T HB3 GLU- 100 - QG GLN 17 19.61 +/- 1.23 0.000% * 0.2137% (0.17 10.00 0.02 0.02) = 0.000% HB ILE 119 - HB VAL 70 11.24 +/- 0.83 0.010% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HB VAL 70 11.20 +/- 0.82 0.010% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HB VAL 70 13.03 +/- 0.73 0.004% * 0.0081% (0.06 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HB VAL 70 21.89 +/- 0.61 0.000% * 0.1860% (0.15 10.00 0.02 0.02) = 0.000% QB GLU- 114 - QG GLN 17 19.39 +/- 0.62 0.000% * 0.0621% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 119 - QG GLN 17 15.93 +/- 0.59 0.001% * 0.0168% (0.13 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB VAL 70 15.93 +/- 1.07 0.001% * 0.0127% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG GLN 17 22.38 +/- 0.67 0.000% * 0.0951% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB VAL 70 19.98 +/- 0.72 0.000% * 0.0195% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 68 (2.21, 2.21, 33.80 ppm): 2 diagonal assignments: * QG GLN 17 - QG GLN 17 (0.58) kept HB VAL 70 - HB VAL 70 (0.13) kept Peak 69 (4.00, 4.00, 62.64 ppm): 1 diagonal assignment: * HA VAL 18 - HA VAL 18 (1.00) kept Peak 70 (1.96, 4.00, 62.64 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.59, residual support = 77.0: * O T HB VAL 18 - HA VAL 18 2.74 +/- 0.32 99.818% * 99.6862% (1.00 10.00 3.59 76.97) = 100.000% kept HB2 LEU 67 - HA VAL 18 8.62 +/- 1.09 0.154% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA VAL 18 12.27 +/- 0.80 0.016% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA VAL 18 14.13 +/- 0.57 0.007% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HA VAL 18 16.08 +/- 0.89 0.003% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA VAL 18 18.02 +/- 1.33 0.002% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 71 (0.86, 4.00, 62.64 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 77.0: * O T QG1 VAL 18 - HA VAL 18 2.52 +/- 0.19 99.168% * 98.7319% (1.00 10.00 4.15 76.97) = 99.998% kept T QG1 VAL 70 - HA VAL 18 8.69 +/- 0.94 0.099% * 0.9678% (0.98 10.00 0.02 0.02) = 0.001% QD1 LEU 71 - HA VAL 18 6.60 +/- 1.17 0.605% * 0.0825% (0.84 1.00 0.02 0.02) = 0.001% HB3 LEU 63 - HA VAL 18 8.30 +/- 0.85 0.115% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 18 12.25 +/- 1.03 0.010% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 18 17.65 +/- 0.46 0.001% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA VAL 18 16.56 +/- 0.59 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.01 A, kept. Peak 72 (0.75, 4.00, 62.64 ppm): 7 chemical-shift based assignments, quality = 0.988, support = 3.99, residual support = 74.5: * O T QG2 VAL 18 - HA VAL 18 2.61 +/- 0.46 77.873% * 84.9879% (1.00 10.00 3.97 76.97) = 95.641% kept QD1 ILE 19 - HA VAL 18 4.47 +/- 1.45 22.013% * 13.7008% (0.73 1.00 4.44 19.62) = 4.358% kept T QG1 VAL 41 - HA VAL 18 11.30 +/- 0.51 0.015% * 0.6495% (0.76 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA VAL 18 9.12 +/- 0.58 0.059% * 0.0785% (0.92 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 18 9.69 +/- 0.70 0.031% * 0.0833% (0.98 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HA VAL 18 15.87 +/- 0.55 0.002% * 0.4812% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - HA VAL 18 12.90 +/- 0.61 0.007% * 0.0189% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.01 A, kept. Peak 73 (4.00, 1.96, 32.56 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.59, residual support = 77.0: * O T HA VAL 18 - HB VAL 18 2.74 +/- 0.32 99.964% * 99.3791% (1.00 10.00 3.59 76.97) = 100.000% kept HA VAL 70 - HB VAL 18 11.57 +/- 1.27 0.019% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - HB VAL 18 15.25 +/- 1.10 0.005% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 18 15.37 +/- 1.04 0.003% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 18 17.23 +/- 1.18 0.002% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 18 17.51 +/- 0.87 0.002% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB VAL 18 16.22 +/- 0.89 0.003% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB VAL 18 21.36 +/- 1.02 0.001% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB VAL 18 18.83 +/- 1.06 0.001% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB VAL 18 22.07 +/- 1.04 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 74 (1.96, 1.96, 32.56 ppm): 1 diagonal assignment: * HB VAL 18 - HB VAL 18 (1.00) kept Peak 75 (0.86, 1.96, 32.56 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 77.0: * O T QG1 VAL 18 - HB VAL 18 2.12 +/- 0.01 99.883% * 99.5994% (1.00 10.00 3.44 76.97) = 100.000% kept QD1 LEU 71 - HB VAL 18 8.49 +/- 1.46 0.049% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB VAL 18 8.46 +/- 1.48 0.049% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HB VAL 18 9.76 +/- 1.18 0.015% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB VAL 18 12.27 +/- 1.50 0.003% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 18 18.56 +/- 1.41 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB VAL 18 16.08 +/- 0.81 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 76 (0.75, 1.96, 32.56 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.18, residual support = 77.0: * O T QG2 VAL 18 - HB VAL 18 2.12 +/- 0.01 99.561% * 98.4101% (1.00 10.00 3.18 76.97) = 100.000% kept QD1 ILE 19 - HB VAL 18 5.98 +/- 1.12 0.397% * 0.0715% (0.73 1.00 0.02 19.62) = 0.000% QG2 THR 46 - HB VAL 18 8.68 +/- 0.74 0.026% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - HB VAL 18 12.84 +/- 1.27 0.002% * 0.7521% (0.76 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB VAL 18 10.10 +/- 1.35 0.013% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 18 16.88 +/- 1.20 0.000% * 0.5572% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB VAL 18 14.73 +/- 1.21 0.001% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 77 (4.00, 0.86, 22.91 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.15, residual support = 77.0: * O T HA VAL 18 - QG1 VAL 18 2.52 +/- 0.19 99.924% * 97.2871% (1.00 10.00 4.15 76.97) = 100.000% kept T HA VAL 70 - QG1 VAL 18 9.79 +/- 1.00 0.031% * 0.6683% (0.69 10.00 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 18 11.46 +/- 0.86 0.017% * 0.7064% (0.73 10.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 18 15.98 +/- 0.89 0.002% * 0.9643% (0.99 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 18 13.43 +/- 0.82 0.005% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 18 13.02 +/- 0.61 0.006% * 0.0668% (0.69 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 18 13.82 +/- 1.06 0.004% * 0.0920% (0.95 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 18 12.58 +/- 0.72 0.008% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% HA GLN 32 - QG1 VAL 18 14.75 +/- 0.97 0.003% * 0.0436% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 18 16.75 +/- 0.79 0.001% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 78 (1.96, 0.86, 22.91 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 77.0: * O T HB VAL 18 - QG1 VAL 18 2.12 +/- 0.01 99.959% * 99.6862% (1.00 10.00 3.44 76.97) = 100.000% kept HB2 LEU 67 - QG1 VAL 18 8.86 +/- 1.02 0.024% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 18 10.56 +/- 0.68 0.007% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 18 12.98 +/- 1.20 0.002% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG1 VAL 18 11.52 +/- 1.26 0.005% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 18 12.20 +/- 0.60 0.003% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 79 (0.86, 0.86, 22.91 ppm): 1 diagonal assignment: * QG1 VAL 18 - QG1 VAL 18 (1.00) kept Peak 80 (0.75, 0.86, 22.91 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.82, residual support = 77.0: * O T QG2 VAL 18 - QG1 VAL 18 2.02 +/- 0.06 98.767% * 98.4101% (1.00 10.00 3.82 76.97) = 99.999% kept QD1 ILE 19 - QG1 VAL 18 4.79 +/- 0.79 0.962% * 0.0715% (0.73 1.00 0.02 19.62) = 0.001% QG2 THR 46 - QG1 VAL 18 6.06 +/- 0.61 0.182% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - QG1 VAL 18 7.25 +/- 1.12 0.075% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QG1 VAL 18 10.06 +/- 1.06 0.008% * 0.7521% (0.76 10.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QG1 VAL 18 13.59 +/- 1.01 0.001% * 0.5572% (0.57 10.00 0.02 0.02) = 0.000% HG LEU 31 - QG1 VAL 18 10.97 +/- 1.01 0.005% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 81 (4.00, 0.75, 22.78 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 77.0: * O T HA VAL 18 - QG2 VAL 18 2.61 +/- 0.46 98.017% * 97.9277% (1.00 10.00 3.97 76.97) = 99.999% kept HA VAL 70 - QG1 VAL 41 6.15 +/- 0.25 0.904% * 0.0514% (0.52 1.00 0.02 2.73) = 0.000% T HA VAL 18 - QG1 VAL 41 11.30 +/- 0.51 0.027% * 0.7484% (0.76 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 41 7.53 +/- 0.15 0.255% * 0.0708% (0.72 1.00 0.02 0.02) = 0.000% HA GLN 32 - QG1 VAL 41 6.64 +/- 0.26 0.531% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 41 9.43 +/- 0.18 0.066% * 0.0747% (0.76 1.00 0.02 0.02) = 0.000% HA VAL 70 - QG2 VAL 18 9.53 +/- 0.80 0.050% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - QG2 VAL 18 12.65 +/- 1.02 0.015% * 0.0711% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 18 11.95 +/- 0.51 0.014% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% HA VAL 70 - QD2 LEU 104 9.81 +/- 0.49 0.051% * 0.0103% (0.11 1.00 0.02 0.02) = 0.000% T HA VAL 18 - QD2 LEU 104 15.87 +/- 0.55 0.003% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 18 14.75 +/- 0.54 0.005% * 0.0926% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 18 15.08 +/- 0.37 0.004% * 0.0977% (1.00 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG1 VAL 41 15.20 +/- 1.13 0.004% * 0.0742% (0.76 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 VAL 18 13.08 +/- 0.62 0.010% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 41 15.65 +/- 0.32 0.003% * 0.0514% (0.52 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG2 VAL 18 18.00 +/- 0.93 0.002% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 41 15.31 +/- 0.43 0.004% * 0.0364% (0.37 1.00 0.02 0.02) = 0.000% HA GLN 32 - QG2 VAL 18 16.04 +/- 0.47 0.003% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QD2 LEU 104 14.04 +/- 0.31 0.006% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - QG2 VAL 18 18.19 +/- 0.66 0.001% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD2 LEU 104 12.95 +/- 0.46 0.010% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HA GLN 116 - QD2 LEU 104 13.88 +/- 0.33 0.006% * 0.0103% (0.11 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QD2 LEU 104 16.13 +/- 0.47 0.003% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HA SER 48 - QG1 VAL 41 20.53 +/- 0.39 0.001% * 0.0543% (0.55 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD2 LEU 104 15.77 +/- 0.63 0.003% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QD2 LEU 104 18.87 +/- 1.08 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 41 20.82 +/- 0.35 0.001% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% HA SER 48 - QD2 LEU 104 23.78 +/- 0.27 0.000% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD2 LEU 104 22.21 +/- 0.41 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.01 A, kept. Peak 82 (1.96, 0.75, 22.78 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 3.18, residual support = 77.0: * O T HB VAL 18 - QG2 VAL 18 2.12 +/- 0.01 99.342% * 98.5012% (1.00 10.00 3.18 76.97) = 100.000% kept HB2 LEU 40 - QG1 VAL 41 5.17 +/- 0.09 0.472% * 0.0257% (0.26 1.00 0.02 19.98) = 0.000% HB2 LEU 67 - QG2 VAL 18 7.58 +/- 1.17 0.084% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% T HB VAL 18 - QG1 VAL 41 12.84 +/- 1.27 0.002% * 0.7528% (0.76 10.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG2 VAL 18 9.31 +/- 0.44 0.014% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - QG1 VAL 41 10.32 +/- 1.09 0.009% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QD2 LEU 104 7.37 +/- 0.38 0.059% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG2 VAL 18 12.66 +/- 1.02 0.002% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG2 VAL 18 11.73 +/- 0.75 0.004% * 0.0518% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QG2 VAL 18 11.37 +/- 0.99 0.005% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% T HB VAL 18 - QD2 LEU 104 16.88 +/- 1.20 0.000% * 0.1514% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 67 - QD2 LEU 104 12.70 +/- 2.01 0.003% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 41 15.72 +/- 0.51 0.001% * 0.0396% (0.40 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD2 LEU 104 14.46 +/- 0.35 0.001% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 41 18.96 +/- 0.28 0.000% * 0.0366% (0.37 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 41 22.42 +/- 0.64 0.000% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 104 19.62 +/- 0.38 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 104 23.50 +/- 0.66 0.000% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 83 (0.86, 0.75, 22.78 ppm): 21 chemical-shift based assignments, quality = 0.988, support = 3.84, residual support = 78.8: * O T QG1 VAL 18 - QG2 VAL 18 2.02 +/- 0.06 83.839% * 90.9635% (1.00 10.00 3.82 76.97) = 98.686% kept O T HB3 LEU 104 - QD2 LEU 104 2.73 +/- 0.14 14.911% * 6.8036% (0.07 10.00 5.43 217.76) = 1.313% kept QD1 LEU 71 - QG1 VAL 41 4.77 +/- 0.71 0.854% * 0.0581% (0.64 1.00 0.02 4.00) = 0.001% T HB3 LEU 104 - QG1 VAL 41 7.65 +/- 0.27 0.029% * 0.3384% (0.37 10.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 18 6.39 +/- 0.72 0.108% * 0.0625% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG1 VAL 41 6.51 +/- 0.39 0.082% * 0.0681% (0.75 1.00 0.02 2.73) = 0.000% QG1 VAL 70 - QG2 VAL 18 7.87 +/- 1.15 0.057% * 0.0892% (0.98 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QG1 VAL 41 10.06 +/- 1.06 0.007% * 0.6952% (0.76 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - QG2 VAL 18 7.31 +/- 1.00 0.053% * 0.0760% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 9.64 +/- 0.92 0.009% * 0.0760% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD2 LEU 104 8.15 +/- 0.50 0.022% * 0.0137% (0.15 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 15.06 +/- 0.83 0.001% * 0.4428% (0.49 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 10.93 +/- 0.87 0.004% * 0.0581% (0.64 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 10.35 +/- 0.55 0.005% * 0.0478% (0.52 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 13.59 +/- 1.01 0.001% * 0.1398% (0.15 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 9.81 +/- 0.63 0.007% * 0.0117% (0.13 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 104 10.06 +/- 0.62 0.006% * 0.0117% (0.13 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QG2 VAL 18 12.98 +/- 0.51 0.001% * 0.0180% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 11.81 +/- 0.62 0.002% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QG1 VAL 41 13.24 +/- 0.27 0.001% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 104 12.29 +/- 0.20 0.002% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 84 (0.75, 0.75, 22.78 ppm): 3 diagonal assignments: * QG2 VAL 18 - QG2 VAL 18 (1.00) kept QG1 VAL 41 - QG1 VAL 41 (0.58) kept QD2 LEU 104 - QD2 LEU 104 (0.09) kept Peak 85 (4.18, 4.18, 60.49 ppm): 1 diagonal assignment: * HA ILE 19 - HA ILE 19 (1.00) kept Peak 86 (2.00, 4.18, 60.49 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 127.9: * O T HB ILE 19 - HA ILE 19 2.98 +/- 0.05 97.369% * 98.7896% (1.00 10.00 4.75 127.93) = 99.998% kept HB2 GLN 17 - HA ILE 19 5.53 +/- 0.20 2.425% * 0.0559% (0.57 1.00 0.02 0.02) = 0.001% QB GLU- 15 - HA ILE 19 8.58 +/- 0.32 0.176% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA ILE 19 15.13 +/- 0.59 0.006% * 0.7550% (0.76 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ILE 19 15.22 +/- 1.15 0.006% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ILE 19 14.16 +/- 2.17 0.013% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA ILE 19 16.91 +/- 0.67 0.003% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA ILE 19 20.79 +/- 0.71 0.001% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HA ILE 19 19.32 +/- 0.70 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ILE 19 24.09 +/- 0.50 0.000% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 87 (1.42, 4.18, 60.49 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 127.9: * O T HG12 ILE 19 - HA ILE 19 3.50 +/- 0.10 92.678% * 98.1529% (1.00 10.00 5.31 127.93) = 99.989% kept T HG LEU 73 - HA ILE 19 6.91 +/- 0.41 1.764% * 0.3348% (0.34 10.00 0.02 4.72) = 0.006% HB3 LYS+ 74 - HA ILE 19 5.75 +/- 0.28 4.976% * 0.0556% (0.57 1.00 0.02 8.47) = 0.003% T HG LEU 80 - HA ILE 19 12.65 +/- 1.02 0.049% * 0.9621% (0.98 10.00 0.02 0.02) = 0.001% QB ALA 61 - HA ILE 19 8.84 +/- 0.56 0.403% * 0.0851% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ILE 19 12.84 +/- 1.57 0.056% * 0.0713% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ILE 19 13.98 +/- 0.95 0.026% * 0.0750% (0.76 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA ILE 19 14.16 +/- 0.77 0.022% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA ILE 19 16.64 +/- 0.60 0.008% * 0.0973% (0.99 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ILE 19 15.14 +/- 0.33 0.015% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ILE 19 22.33 +/- 1.91 0.002% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ILE 19 23.63 +/- 0.96 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.11 A, kept. Peak 88 (1.25, 4.18, 60.49 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 127.9: * O T HG13 ILE 19 - HA ILE 19 2.28 +/- 0.29 99.865% * 98.2804% (1.00 10.00 4.75 127.93) = 100.000% kept T HG LEU 71 - HA ILE 19 9.23 +/- 1.01 0.033% * 0.8814% (0.90 10.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 19 8.07 +/- 0.43 0.074% * 0.0907% (0.92 1.00 0.02 8.47) = 0.000% T QG2 ILE 56 - HA ILE 19 12.65 +/- 0.92 0.005% * 0.3689% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ILE 19 11.06 +/- 0.50 0.012% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 19 11.46 +/- 0.27 0.009% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ILE 19 18.45 +/- 0.53 0.000% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 19 19.82 +/- 1.15 0.000% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 19 21.11 +/- 0.45 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA ILE 19 18.25 +/- 0.34 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA ILE 19 24.22 +/- 0.57 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 89 (0.74, 4.18, 60.49 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 127.9: * T QD1 ILE 19 - HA ILE 19 2.84 +/- 0.26 96.444% * 99.6493% (1.00 10.00 4.75 127.93) = 99.997% kept QG2 VAL 18 - HA ILE 19 5.17 +/- 0.50 3.398% * 0.0724% (0.73 1.00 0.02 19.62) = 0.003% QG2 THR 46 - HA ILE 19 9.36 +/- 0.50 0.088% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA ILE 19 10.30 +/- 0.56 0.049% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA ILE 19 12.87 +/- 0.29 0.012% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA ILE 19 18.29 +/- 0.33 0.001% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HA ILE 19 14.53 +/- 0.53 0.006% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.09 A, kept. Peak 90 (4.18, 2.00, 37.78 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 127.9: * O T HA ILE 19 - HB ILE 19 2.98 +/- 0.05 99.891% * 98.6066% (1.00 10.00 4.75 127.93) = 100.000% kept T HA GLU- 25 - HB ILE 19 13.49 +/- 0.52 0.012% * 0.9103% (0.92 10.00 0.02 0.02) = 0.000% HA THR 26 - HB ILE 19 9.76 +/- 0.70 0.092% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% T HA SER 82 - HB ILE 19 19.16 +/- 0.52 0.001% * 0.3701% (0.38 10.00 0.02 0.02) = 0.000% HA CYS 53 - HB ILE 19 16.89 +/- 0.86 0.003% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 91 (2.00, 2.00, 37.78 ppm): 1 diagonal assignment: * HB ILE 19 - HB ILE 19 (1.00) kept Peak 92 (1.42, 2.00, 37.78 ppm): 12 chemical-shift based assignments, quality = 0.993, support = 4.27, residual support = 127.0: * O T HG12 ILE 19 - HB ILE 19 2.38 +/- 0.17 95.762% * 84.0133% (1.00 10.00 4.29 127.93) = 99.305% kept T HG LEU 73 - HB ILE 19 4.33 +/- 0.43 3.979% * 14.1432% (0.34 10.00 0.99 4.72) = 0.695% HB3 LYS+ 74 - HB ILE 19 6.71 +/- 0.31 0.207% * 0.0476% (0.57 1.00 0.02 8.47) = 0.000% T HG LEU 80 - HB ILE 19 11.84 +/- 0.80 0.008% * 0.8235% (0.98 10.00 0.02 0.02) = 0.000% T HB3 LEU 67 - HB ILE 19 11.64 +/- 1.44 0.010% * 0.6101% (0.73 10.00 0.02 0.02) = 0.000% QB ALA 61 - HB ILE 19 9.82 +/- 0.45 0.021% * 0.0729% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HB ILE 19 13.10 +/- 0.83 0.004% * 0.0642% (0.76 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB ILE 19 12.82 +/- 0.41 0.004% * 0.0259% (0.31 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HB ILE 19 14.07 +/- 0.88 0.002% * 0.0442% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB ILE 19 16.86 +/- 0.61 0.001% * 0.0833% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB ILE 19 20.73 +/- 2.07 0.000% * 0.0510% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB ILE 19 20.93 +/- 1.00 0.000% * 0.0209% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 93 (1.25, 2.00, 37.78 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 127.9: * O T HG13 ILE 19 - HB ILE 19 2.86 +/- 0.18 98.082% * 97.6364% (1.00 10.00 4.00 127.93) = 99.984% kept T HG LEU 71 - HB ILE 19 6.38 +/- 0.98 1.553% * 0.8756% (0.90 10.00 0.02 0.02) = 0.014% T HG2 LYS+ 74 - HB ILE 19 8.75 +/- 0.47 0.133% * 0.9013% (0.92 10.00 0.02 8.47) = 0.001% QG2 THR 39 - HB ILE 19 9.03 +/- 0.53 0.108% * 0.0816% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 19 9.03 +/- 0.28 0.104% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB ILE 19 12.92 +/- 1.00 0.013% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB ILE 19 17.22 +/- 1.09 0.002% * 0.0924% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB ILE 19 18.22 +/- 0.49 0.002% * 0.0816% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB ILE 19 18.36 +/- 0.44 0.001% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB ILE 19 17.03 +/- 0.36 0.002% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB ILE 19 24.04 +/- 0.63 0.000% * 0.1932% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 94 (0.74, 2.00, 37.78 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 127.9: * O T QD1 ILE 19 - HB ILE 19 2.68 +/- 0.42 98.459% * 99.6493% (1.00 10.00 4.00 127.93) = 99.999% kept QG2 VAL 18 - HB ILE 19 5.84 +/- 0.19 1.308% * 0.0724% (0.73 1.00 0.02 19.62) = 0.001% QG1 VAL 43 - HB ILE 19 8.45 +/- 0.59 0.137% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB ILE 19 10.21 +/- 0.45 0.045% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HB ILE 19 10.53 +/- 0.29 0.036% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HB ILE 19 16.26 +/- 0.36 0.003% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HB ILE 19 12.53 +/- 0.49 0.012% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.20 A, kept. Peak 95 (4.18, 1.42, 27.25 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 127.9: * O T HA ILE 19 - HG12 ILE 19 3.50 +/- 0.10 95.605% * 98.8520% (1.00 10.00 5.31 127.93) = 99.993% kept T HA ILE 19 - HG LEU 73 6.91 +/- 0.41 1.825% * 0.3228% (0.33 10.00 0.02 4.72) = 0.006% HA GLU- 25 - HG LEU 80 8.23 +/- 1.15 0.886% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% T HA ILE 19 - HG LEU 80 12.65 +/- 1.02 0.050% * 0.4055% (0.41 10.00 0.02 0.02) = 0.000% HA SER 82 - HG LEU 80 8.20 +/- 0.77 0.768% * 0.0152% (0.15 1.00 0.02 0.13) = 0.000% HA THR 26 - HG12 ILE 19 10.17 +/- 0.67 0.182% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 80 9.22 +/- 0.75 0.332% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 73 9.62 +/- 0.49 0.243% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG12 ILE 19 14.37 +/- 0.50 0.021% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 73 12.19 +/- 0.38 0.056% * 0.0298% (0.30 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG12 ILE 19 18.82 +/- 1.02 0.004% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 80 16.79 +/- 1.19 0.009% * 0.0364% (0.37 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 73 16.27 +/- 0.75 0.010% * 0.0290% (0.29 1.00 0.02 0.02) = 0.000% HA SER 82 - HG LEU 73 16.78 +/- 0.47 0.008% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HA SER 82 - HG12 ILE 19 21.08 +/- 0.54 0.002% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 96 (2.00, 1.42, 27.25 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.29, residual support = 127.9: * O T HB ILE 19 - HG12 ILE 19 2.38 +/- 0.17 95.416% * 98.3572% (1.00 10.00 4.29 127.93) = 99.986% kept T HB ILE 19 - HG LEU 73 4.33 +/- 0.43 3.964% * 0.3212% (0.33 10.00 0.02 4.72) = 0.014% QB GLU- 15 - HG12 ILE 19 6.40 +/- 0.37 0.275% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG12 ILE 19 6.72 +/- 0.68 0.217% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% T HB ILE 19 - HG LEU 80 11.84 +/- 0.80 0.008% * 0.4034% (0.41 10.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 80 9.03 +/- 1.15 0.046% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 73 9.74 +/- 1.13 0.030% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 73 10.27 +/- 0.60 0.018% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG12 ILE 19 14.16 +/- 1.41 0.003% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 19 14.40 +/- 0.79 0.002% * 0.0752% (0.76 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 19 12.83 +/- 2.32 0.007% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 73 13.28 +/- 0.49 0.003% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 73 14.72 +/- 0.47 0.002% * 0.0318% (0.32 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 73 13.91 +/- 1.16 0.003% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 73 17.66 +/- 0.84 0.001% * 0.0318% (0.32 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG12 ILE 19 21.85 +/- 0.96 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 80 17.63 +/- 1.10 0.001% * 0.0228% (0.23 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG12 ILE 19 19.22 +/- 0.80 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 80 17.98 +/- 0.91 0.001% * 0.0228% (0.23 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 80 20.16 +/- 1.16 0.000% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 73 17.05 +/- 0.70 0.001% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG12 ILE 19 20.88 +/- 1.01 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 73 17.92 +/- 0.38 0.001% * 0.0132% (0.13 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 80 20.63 +/- 1.18 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 80 24.83 +/- 0.91 0.000% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 73 21.46 +/- 0.51 0.000% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG12 ILE 19 25.71 +/- 0.81 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 80 22.19 +/- 1.33 0.000% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 80 23.57 +/- 1.11 0.000% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 80 24.11 +/- 1.66 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 97 (1.42, 1.42, 27.25 ppm): 3 diagonal assignments: * HG12 ILE 19 - HG12 ILE 19 (1.00) kept HG LEU 80 - HG LEU 80 (0.40) kept HG LEU 73 - HG LEU 73 (0.11) kept Peak 98 (1.25, 1.42, 27.25 ppm): 33 chemical-shift based assignments, quality = 1.0, support = 4.29, residual support = 127.9: * O T HG13 ILE 19 - HG12 ILE 19 1.75 +/- 0.00 98.360% * 96.9096% (1.00 10.00 4.29 127.93) = 99.995% kept T HG LEU 71 - HG LEU 73 4.11 +/- 0.81 1.469% * 0.2838% (0.29 10.00 0.02 0.02) = 0.004% T HG LEU 71 - HG12 ILE 19 7.04 +/- 1.12 0.054% * 0.8691% (0.90 10.00 0.02 0.02) = 0.000% T HG13 ILE 19 - HG LEU 73 7.03 +/- 0.51 0.027% * 0.3165% (0.33 10.00 0.02 4.72) = 0.000% QG2 THR 39 - HG12 ILE 19 8.99 +/- 0.63 0.006% * 0.0809% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 73 7.64 +/- 0.53 0.016% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% QB ALA 34 - HG LEU 73 6.48 +/- 0.36 0.041% * 0.0070% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG LEU 73 8.87 +/- 0.57 0.007% * 0.0292% (0.30 1.00 0.02 40.72) = 0.000% T HG LEU 71 - HG LEU 80 13.55 +/- 0.96 0.001% * 0.3565% (0.37 10.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG12 ILE 19 10.76 +/- 0.61 0.002% * 0.0895% (0.92 1.00 0.02 8.47) = 0.000% HG2 LYS+ 74 - HG LEU 80 9.77 +/- 1.40 0.005% * 0.0367% (0.38 1.00 0.02 0.02) = 0.000% T HG13 ILE 19 - HG LEU 80 13.89 +/- 0.91 0.000% * 0.3975% (0.41 10.00 0.02 0.02) = 0.000% QB ALA 34 - HG12 ILE 19 9.52 +/- 0.36 0.004% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 80 10.81 +/- 1.43 0.003% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 80 12.92 +/- 1.21 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 73 13.77 +/- 1.03 0.000% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 73 11.97 +/- 0.90 0.001% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG12 ILE 19 14.57 +/- 1.09 0.000% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG12 ILE 19 18.02 +/- 1.28 0.000% * 0.0917% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 80 13.50 +/- 1.29 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 80 15.98 +/- 0.80 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 34 - HG LEU 80 13.02 +/- 0.81 0.001% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG12 ILE 19 18.26 +/- 0.60 0.000% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 73 16.34 +/- 0.53 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG12 ILE 19 20.13 +/- 0.54 0.000% * 0.0809% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 73 13.77 +/- 0.49 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 73 16.00 +/- 0.51 0.000% * 0.0179% (0.18 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG12 ILE 19 19.29 +/- 0.37 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 80 21.38 +/- 1.36 0.000% * 0.0376% (0.39 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 80 23.69 +/- 1.17 0.000% * 0.0225% (0.23 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG12 ILE 19 26.09 +/- 0.79 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 80 22.90 +/- 1.25 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 73 21.90 +/- 0.53 0.000% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 99 (0.74, 1.42, 27.25 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.05, residual support = 127.9: * O T QD1 ILE 19 - HG12 ILE 19 2.15 +/- 0.01 97.630% * 98.4260% (1.00 10.00 4.05 127.93) = 99.997% kept T QD1 ILE 19 - HG LEU 73 5.49 +/- 0.96 0.801% * 0.3214% (0.33 10.00 0.02 4.72) = 0.003% QG1 VAL 43 - HG LEU 73 4.91 +/- 0.68 1.161% * 0.0156% (0.16 1.00 0.02 8.25) = 0.000% QG2 VAL 18 - HG12 ILE 19 6.73 +/- 0.35 0.112% * 0.0715% (0.73 1.00 0.02 19.62) = 0.000% T QD1 ILE 19 - HG LEU 80 11.29 +/- 1.01 0.006% * 0.4037% (0.41 10.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 73 6.95 +/- 0.45 0.093% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 80 8.74 +/- 0.92 0.027% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 80 8.28 +/- 1.09 0.044% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG LEU 73 7.38 +/- 0.46 0.067% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG12 ILE 19 10.11 +/- 0.56 0.010% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T QD1 LEU 98 - HG LEU 80 11.51 +/- 1.06 0.005% * 0.0799% (0.08 10.00 0.02 0.02) = 0.000% QG2 THR 46 - HG12 ILE 19 11.84 +/- 0.51 0.004% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 98 - HG12 ILE 19 13.99 +/- 0.55 0.001% * 0.1948% (0.20 10.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 73 10.33 +/- 0.45 0.008% * 0.0268% (0.27 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG12 ILE 19 11.39 +/- 0.37 0.005% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 73 8.97 +/- 0.50 0.020% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 80 12.70 +/- 1.21 0.003% * 0.0293% (0.30 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 73 12.97 +/- 0.38 0.002% * 0.0310% (0.32 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG12 ILE 19 17.33 +/- 0.61 0.000% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG LEU 80 13.07 +/- 0.97 0.002% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 80 17.80 +/- 1.06 0.000% * 0.0390% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 100 (4.18, 1.25, 27.25 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 127.9: * O T HA ILE 19 - HG13 ILE 19 2.28 +/- 0.29 99.932% * 98.6722% (1.00 10.00 4.75 127.93) = 100.000% kept T HA ILE 19 - HG LEU 71 9.23 +/- 1.01 0.033% * 0.1414% (0.14 10.00 0.02 0.02) = 0.000% T HA CYS 53 - HG13 ILE 19 18.04 +/- 0.94 0.001% * 0.8849% (0.90 10.00 0.02 0.02) = 0.000% HA THR 26 - HG13 ILE 19 11.18 +/- 0.54 0.012% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG13 ILE 19 15.33 +/- 0.41 0.002% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% HA THR 26 - HG LEU 71 10.39 +/- 0.65 0.016% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 71 13.17 +/- 0.62 0.004% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% T HA CYS 53 - HG LEU 71 19.67 +/- 1.31 0.000% * 0.1268% (0.13 10.00 0.02 0.02) = 0.000% HA SER 82 - HG13 ILE 19 21.48 +/- 0.57 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HA SER 82 - HG LEU 71 19.37 +/- 0.81 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 101 (2.00, 1.25, 27.25 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 127.9: * O T HB ILE 19 - HG13 ILE 19 2.86 +/- 0.18 95.110% * 98.7569% (1.00 10.00 4.00 127.93) = 99.996% kept T HB ILE 19 - HG LEU 71 6.38 +/- 0.98 1.496% * 0.1416% (0.14 10.00 0.02 0.02) = 0.002% HB2 GLN 17 - HG13 ILE 19 5.52 +/- 0.56 2.315% * 0.0559% (0.57 1.00 0.02 0.02) = 0.001% QB GLU- 15 - HG13 ILE 19 6.87 +/- 0.28 0.536% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 71 8.29 +/- 1.64 0.445% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG13 ILE 19 14.28 +/- 1.52 0.008% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG13 ILE 19 13.02 +/- 2.49 0.019% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 19 15.23 +/- 0.70 0.005% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 71 11.58 +/- 1.09 0.028% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 71 13.47 +/- 0.77 0.010% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG13 ILE 19 25.44 +/- 0.59 0.000% * 0.4807% (0.49 10.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 71 14.36 +/- 0.77 0.007% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG13 ILE 19 18.31 +/- 0.74 0.001% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 71 12.49 +/- 0.97 0.016% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG13 ILE 19 21.80 +/- 0.84 0.001% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG13 ILE 19 20.57 +/- 0.75 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG LEU 71 23.65 +/- 0.70 0.000% * 0.0689% (0.07 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 71 19.26 +/- 0.97 0.001% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 71 19.22 +/- 0.88 0.001% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 71 20.42 +/- 0.99 0.001% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 102 (1.42, 1.25, 27.25 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.29, residual support = 127.9: * O T HG12 ILE 19 - HG13 ILE 19 1.75 +/- 0.00 98.413% * 97.7565% (1.00 10.00 4.29 127.93) = 99.999% kept T HG LEU 73 - HG LEU 71 4.11 +/- 0.81 1.470% * 0.0478% (0.05 10.00 0.02 0.02) = 0.001% T HG LEU 73 - HG13 ILE 19 7.03 +/- 0.51 0.027% * 0.3335% (0.34 10.00 0.02 4.72) = 0.000% T HG12 ILE 19 - HG LEU 71 7.04 +/- 1.12 0.054% * 0.1401% (0.14 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG13 ILE 19 7.87 +/- 0.34 0.012% * 0.0553% (0.57 1.00 0.02 8.47) = 0.000% T HG LEU 80 - HG13 ILE 19 13.89 +/- 0.91 0.000% * 0.9582% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 61 - HG13 ILE 19 9.82 +/- 0.60 0.003% * 0.0848% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG13 ILE 19 12.16 +/- 1.55 0.001% * 0.0710% (0.73 1.00 0.02 0.02) = 0.000% T HG LEU 80 - HG LEU 71 13.55 +/- 0.96 0.001% * 0.1374% (0.14 10.00 0.02 0.02) = 0.000% QB LEU 98 - HG LEU 71 8.43 +/- 0.77 0.009% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG LEU 71 9.99 +/- 0.84 0.003% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG13 ILE 19 14.10 +/- 0.81 0.000% * 0.0514% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HG13 ILE 19 15.28 +/- 0.85 0.000% * 0.0747% (0.76 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG LEU 71 11.54 +/- 0.91 0.001% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG LEU 71 12.56 +/- 0.81 0.001% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG13 ILE 19 18.11 +/- 0.66 0.000% * 0.0969% (0.99 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG13 ILE 19 15.10 +/- 0.50 0.000% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HG LEU 71 14.43 +/- 0.90 0.000% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG LEU 71 14.25 +/- 1.02 0.000% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG13 ILE 19 22.59 +/- 1.97 0.000% * 0.0593% (0.61 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG LEU 71 17.54 +/- 2.47 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG LEU 71 18.22 +/- 0.71 0.000% * 0.0139% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG LEU 71 15.40 +/- 1.28 0.000% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG13 ILE 19 23.32 +/- 1.06 0.000% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 103 (1.25, 1.25, 27.25 ppm): 2 diagonal assignments: * HG13 ILE 19 - HG13 ILE 19 (1.00) kept HG LEU 71 - HG LEU 71 (0.13) kept Peak 104 (0.74, 1.25, 27.25 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 127.9: * O T QD1 ILE 19 - HG13 ILE 19 2.16 +/- 0.01 98.778% * 99.4572% (1.00 10.00 4.00 127.93) = 99.999% kept T QD1 ILE 19 - HG LEU 71 6.43 +/- 1.20 0.266% * 0.1426% (0.14 10.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG13 ILE 19 6.05 +/- 0.30 0.213% * 0.0722% (0.73 1.00 0.02 19.62) = 0.000% QG1 VAL 41 - HG LEU 71 5.61 +/- 0.84 0.497% * 0.0044% (0.04 1.00 0.02 4.00) = 0.000% QG1 VAL 43 - HG LEU 71 6.46 +/- 0.73 0.181% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG13 ILE 19 11.18 +/- 0.55 0.005% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HG13 ILE 19 10.74 +/- 0.67 0.007% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 71 8.89 +/- 0.84 0.025% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HG13 ILE 19 12.43 +/- 0.44 0.003% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 71 9.19 +/- 0.74 0.019% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 71 11.96 +/- 0.56 0.004% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HG13 ILE 19 18.14 +/- 0.56 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 71 13.60 +/- 0.90 0.002% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - HG13 ILE 19 14.76 +/- 0.34 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 105 (4.18, 0.74, 12.33 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 127.9: * T HA ILE 19 - QD1 ILE 19 2.84 +/- 0.26 99.790% * 99.7561% (1.00 10.00 4.75 127.93) = 100.000% kept HA THR 26 - QD1 ILE 19 8.61 +/- 1.01 0.184% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 25 - QD1 ILE 19 12.13 +/- 0.93 0.020% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - QD1 ILE 19 15.52 +/- 0.79 0.004% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA SER 82 - QD1 ILE 19 17.63 +/- 0.70 0.002% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 106 (2.00, 0.74, 12.33 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 127.9: * O T HB ILE 19 - QD1 ILE 19 2.68 +/- 0.42 95.911% * 99.4654% (1.00 10.00 4.00 127.93) = 99.998% kept HB2 GLN 17 - QD1 ILE 19 5.36 +/- 1.14 2.540% * 0.0563% (0.57 1.00 0.02 0.02) = 0.001% QB GLU- 15 - QD1 ILE 19 5.51 +/- 0.85 1.466% * 0.0563% (0.57 1.00 0.02 0.02) = 0.001% HB3 GLU- 25 - QD1 ILE 19 12.07 +/- 1.19 0.024% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 ILE 19 12.03 +/- 1.94 0.015% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 19 10.95 +/- 2.53 0.039% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD1 ILE 19 18.34 +/- 1.15 0.001% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 ILE 19 15.89 +/- 1.16 0.002% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 ILE 19 17.46 +/- 1.40 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 ILE 19 21.49 +/- 1.03 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 107 (1.42, 0.74, 12.33 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.05, residual support = 127.9: * O T HG12 ILE 19 - QD1 ILE 19 2.15 +/- 0.01 99.023% * 97.8860% (1.00 10.00 4.05 127.93) = 99.997% kept T HG LEU 73 - QD1 ILE 19 5.49 +/- 0.96 0.809% * 0.3339% (0.34 10.00 0.02 4.72) = 0.003% T HG LEU 80 - QD1 ILE 19 11.29 +/- 1.01 0.006% * 0.9595% (0.98 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 ILE 19 6.99 +/- 0.40 0.093% * 0.0554% (0.57 1.00 0.02 8.47) = 0.000% QB ALA 61 - QD1 ILE 19 8.75 +/- 1.14 0.031% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 ILE 19 10.24 +/- 2.00 0.027% * 0.0711% (0.73 1.00 0.02 0.02) = 0.000% T QB LEU 98 - QD1 ILE 19 12.18 +/- 0.86 0.003% * 0.3021% (0.31 10.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 19 12.44 +/- 0.80 0.003% * 0.0748% (0.76 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QD1 ILE 19 12.12 +/- 1.26 0.004% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 ILE 19 15.42 +/- 0.70 0.001% * 0.0970% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 ILE 19 18.78 +/- 2.62 0.000% * 0.0594% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 19 18.93 +/- 1.41 0.000% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 108 (1.25, 0.74, 12.33 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 127.9: * O T HG13 ILE 19 - QD1 ILE 19 2.16 +/- 0.01 99.619% * 98.6077% (1.00 10.00 4.00 127.93) = 99.998% kept T HG LEU 71 - QD1 ILE 19 6.43 +/- 1.20 0.267% * 0.8843% (0.90 10.00 0.02 0.02) = 0.002% QG2 THR 39 - QD1 ILE 19 7.94 +/- 0.94 0.053% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QD1 ILE 19 8.84 +/- 0.40 0.022% * 0.0910% (0.92 1.00 0.02 8.47) = 0.000% QB ALA 34 - QD1 ILE 19 8.38 +/- 0.60 0.032% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD1 ILE 19 12.07 +/- 0.99 0.004% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QD1 ILE 19 15.52 +/- 1.33 0.001% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 19 15.77 +/- 0.77 0.001% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD1 ILE 19 16.78 +/- 0.51 0.000% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 ILE 19 16.21 +/- 0.56 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 ILE 19 21.74 +/- 0.99 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 109 (0.74, 0.74, 12.33 ppm): 1 diagonal assignment: * QD1 ILE 19 - QD1 ILE 19 (1.00) kept Peak 110 (4.63, 4.63, 51.23 ppm): 1 diagonal assignment: * HA ALA 20 - HA ALA 20 (1.00) kept Peak 111 (1.14, 4.63, 51.23 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 14.8: * O T QB ALA 20 - HA ALA 20 2.11 +/- 0.01 99.997% * 99.6998% (1.00 10.00 2.31 14.84) = 100.000% kept QG2 VAL 107 - HA ALA 20 14.25 +/- 0.43 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA ALA 20 14.59 +/- 0.48 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA ALA 20 16.14 +/- 0.78 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA ALA 20 17.67 +/- 0.46 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA ALA 20 23.25 +/- 1.15 0.000% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA ALA 20 21.02 +/- 0.78 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 112 (4.63, 1.14, 19.25 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 14.8: * O T HA ALA 20 - QB ALA 20 2.11 +/- 0.01 99.994% * 99.9427% (1.00 10.00 2.31 14.84) = 100.000% kept HA LEU 71 - QB ALA 20 10.67 +/- 0.18 0.006% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - QB ALA 20 19.73 +/- 0.40 0.000% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 113 (1.14, 1.14, 19.25 ppm): 1 diagonal assignment: * QB ALA 20 - QB ALA 20 (1.00) kept Peak 114 (4.59, 4.59, 57.78 ppm): 1 diagonal assignment: * HA CYS 21 - HA CYS 21 (1.00) kept Peak 115 (3.08, 4.59, 57.78 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.75, residual support = 28.8: * O T HB2 CYS 21 - HA CYS 21 2.88 +/- 0.20 99.982% * 99.9059% (1.00 10.00 2.75 28.83) = 100.000% kept HB2 PHE 45 - HA CYS 21 12.42 +/- 0.37 0.017% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HA CYS 21 23.96 +/- 0.53 0.000% * 0.0566% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 116 (2.60, 4.59, 57.78 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 2.44, residual support = 28.8: * O T HB3 CYS 21 - HA CYS 21 2.40 +/- 0.15 99.998% * 99.9348% (0.69 10.00 2.44 28.83) = 100.000% kept HG2 MET 96 - HA CYS 21 15.36 +/- 0.83 0.002% * 0.0652% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 118 (3.08, 3.08, 28.30 ppm): 1 diagonal assignment: * HB2 CYS 21 - HB2 CYS 21 (1.00) kept Peak 119 (2.60, 3.08, 28.30 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 2.39, residual support = 28.8: * O T HB3 CYS 21 - HB2 CYS 21 1.75 +/- 0.00 99.999% * 99.9348% (0.69 10.00 2.39 28.83) = 100.000% kept HG2 MET 96 - HB2 CYS 21 12.57 +/- 0.87 0.001% * 0.0652% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 121 (3.08, 2.60, 28.30 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 2.39, residual support = 28.8: * O T HB2 CYS 21 - HB3 CYS 21 1.75 +/- 0.00 99.999% * 99.9059% (0.69 10.00 2.39 28.83) = 100.000% kept HB2 PHE 45 - HB3 CYS 21 11.41 +/- 0.55 0.001% * 0.0375% (0.26 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 CYS 21 23.32 +/- 0.60 0.000% * 0.0566% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 122 (2.60, 2.60, 28.30 ppm): 1 diagonal assignment: * HB3 CYS 21 - HB3 CYS 21 (0.47) kept Peak 123 (4.68, 4.68, 56.96 ppm): 1 diagonal assignment: * HA HIS 22 - HA HIS 22 (0.89) kept Peak 124 (3.50, 4.68, 56.96 ppm): 3 chemical-shift based assignments, quality = 0.757, support = 2.3, residual support = 33.3: * O T HB2 HIS 22 - HA HIS 22 2.44 +/- 0.05 99.999% * 99.8331% (0.76 10.00 2.30 33.31) = 100.000% kept HA LEU 63 - HA HIS 22 20.63 +/- 0.59 0.000% * 0.1244% (0.94 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HA HIS 22 21.97 +/- 2.18 0.000% * 0.0425% (0.32 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 125 (3.24, 4.68, 56.96 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.44, residual support = 33.3: * O T HB3 HIS 22 - HA HIS 22 3.03 +/- 0.01 99.999% * 99.9165% (0.95 10.00 3.44 33.31) = 100.000% kept HD3 ARG+ 54 - HA HIS 22 21.17 +/- 1.47 0.001% * 0.0835% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 126 (4.68, 3.50, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.757, support = 2.3, residual support = 33.3: * O T HA HIS 22 - HB2 HIS 22 2.44 +/- 0.05 99.996% * 99.7956% (0.76 10.00 2.30 33.31) = 100.000% kept HA VAL 43 - HB2 HIS 22 13.34 +/- 0.73 0.004% * 0.0998% (0.76 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB2 HIS 22 23.16 +/- 0.44 0.000% * 0.1046% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 127 (3.50, 3.50, 29.58 ppm): 1 diagonal assignment: * HB2 HIS 22 - HB2 HIS 22 (0.64) kept Peak 128 (3.24, 3.50, 29.58 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.26, residual support = 33.3: * O T HB3 HIS 22 - HB2 HIS 22 1.75 +/- 0.00 100.000% * 99.9165% (0.80 10.00 4.26 33.31) = 100.000% kept HD3 ARG+ 54 - HB2 HIS 22 21.99 +/- 1.70 0.000% * 0.0835% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 129 (4.68, 3.24, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 3.44, residual support = 33.3: * O T HA HIS 22 - HB3 HIS 22 3.03 +/- 0.01 99.984% * 99.7956% (0.95 10.00 3.44 33.31) = 100.000% kept HA VAL 43 - HB3 HIS 22 13.14 +/- 0.51 0.015% * 0.0998% (0.95 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB3 HIS 22 22.14 +/- 0.45 0.001% * 0.1046% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 130 (3.50, 3.24, 29.58 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.26, residual support = 33.3: * O T HB2 HIS 22 - HB3 HIS 22 1.75 +/- 0.00 100.000% * 99.8331% (0.80 10.00 4.26 33.31) = 100.000% kept HA LEU 63 - HB3 HIS 22 22.08 +/- 0.60 0.000% * 0.1244% (1.00 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HB3 HIS 22 23.50 +/- 1.99 0.000% * 0.0425% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 131 (3.24, 3.24, 29.58 ppm): 1 diagonal assignment: * HB3 HIS 22 - HB3 HIS 22 (1.00) kept Peak 132 (4.83, 4.83, 58.62 ppm): 1 diagonal assignment: * HA THR 23 - HA THR 23 (0.64) kept Peak 133 (1.28, 4.83, 58.62 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 3.25, residual support = 18.9: * O T QG2 THR 23 - HA THR 23 2.34 +/- 0.36 99.977% * 99.3383% (0.80 10.00 3.25 18.91) = 100.000% kept QG2 THR 77 - HA THR 23 10.84 +/- 0.43 0.016% * 0.0276% (0.22 1.00 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 23 15.99 +/- 0.77 0.002% * 0.2212% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA THR 23 14.12 +/- 0.19 0.003% * 0.0830% (0.67 1.00 0.02 0.02) = 0.000% T QG2 THR 39 - HA THR 23 17.00 +/- 0.41 0.001% * 0.2212% (0.18 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 23 16.21 +/- 0.91 0.001% * 0.0643% (0.52 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA THR 23 24.69 +/- 0.42 0.000% * 0.0445% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.02 A, kept. Peak 134 (4.83, 1.28, 21.81 ppm): 12 chemical-shift based assignments, quality = 0.771, support = 3.21, residual support = 18.9: * O T HA THR 23 - QG2 THR 23 2.34 +/- 0.36 41.970% * 95.3328% (0.80 10.00 3.25 18.91) = 94.370% kept O HB THR 23 - QG2 THR 23 2.16 +/- 0.01 57.909% * 4.1222% (0.28 1.00 2.49 18.91) = 5.630% kept HA LEU 80 - QG2 THR 23 6.28 +/- 0.64 0.104% * 0.0489% (0.41 1.00 0.02 9.28) = 0.000% HA ASP- 78 - QG2 THR 23 10.76 +/- 0.76 0.004% * 0.1180% (0.99 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QB ALA 91 9.55 +/- 0.96 0.010% * 0.0124% (0.10 1.00 0.02 0.02) = 0.000% T HA THR 23 - QG2 THR 39 17.00 +/- 0.41 0.000% * 0.2122% (0.18 10.00 0.02 0.02) = 0.000% T HA THR 23 - QB ALA 91 15.99 +/- 0.77 0.000% * 0.1002% (0.08 10.00 0.02 0.02) = 0.000% HA LEU 80 - QB ALA 91 12.50 +/- 0.77 0.002% * 0.0051% (0.04 1.00 0.02 0.02) = 0.000% HB THR 23 - QG2 THR 39 16.61 +/- 0.65 0.000% * 0.0074% (0.06 1.00 0.02 0.02) = 0.000% HA LEU 80 - QG2 THR 39 18.34 +/- 0.71 0.000% * 0.0109% (0.09 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QG2 THR 39 22.23 +/- 0.46 0.000% * 0.0263% (0.22 1.00 0.02 0.02) = 0.000% HB THR 23 - QB ALA 91 17.99 +/- 0.72 0.000% * 0.0035% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 135 (1.28, 1.28, 21.81 ppm): 3 diagonal assignments: * QG2 THR 23 - QG2 THR 23 (1.00) kept QG2 THR 39 - QG2 THR 39 (0.05) kept QB ALA 91 - QB ALA 91 (0.02) kept Peak 136 (3.77, 3.77, 66.14 ppm): 1 diagonal assignment: * HA VAL 24 - HA VAL 24 (1.00) kept Peak 137 (1.10, 3.77, 66.14 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.41, residual support = 63.6: * O T QG1 VAL 24 - HA VAL 24 2.58 +/- 0.48 99.958% * 99.7332% (1.00 10.00 3.41 63.60) = 100.000% kept HB3 LEU 31 - HA VAL 24 10.23 +/- 0.31 0.040% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HA VAL 24 17.55 +/- 0.41 0.002% * 0.0833% (0.84 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 24 21.55 +/- 0.89 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA VAL 24 27.36 +/- 0.68 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.12 A, kept. Peak 138 (3.77, 1.10, 23.10 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.41, residual support = 63.6: * O T HA VAL 24 - QG1 VAL 24 2.58 +/- 0.48 99.997% * 99.8757% (1.00 10.00 3.41 63.60) = 100.000% kept HA LYS+ 38 - QG1 VAL 24 17.54 +/- 0.59 0.002% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 61 - QG1 VAL 24 17.68 +/- 1.02 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QG1 VAL 24 21.57 +/- 1.23 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.03 A, kept. Peak 139 (1.10, 1.10, 23.10 ppm): 1 diagonal assignment: * QG1 VAL 24 - QG1 VAL 24 (1.00) kept Peak 140 (4.18, 4.18, 61.45 ppm): 2 diagonal assignments: * HA GLU- 25 - HA GLU- 25 (1.00) kept HA SER 82 - HA SER 82 (0.20) kept Peak 141 (2.20, 4.18, 61.45 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.15, residual support = 126.9: * O T HB2 GLU- 25 - HA GLU- 25 2.97 +/- 0.03 99.962% * 99.2829% (1.00 10.00 5.15 126.95) = 100.000% kept T HB2 GLU- 25 - HA SER 82 13.00 +/- 0.74 0.015% * 0.3216% (0.32 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HA GLU- 25 15.14 +/- 0.35 0.006% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 25 18.49 +/- 1.51 0.002% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 82 13.71 +/- 0.25 0.010% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 25 20.58 +/- 0.48 0.001% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 25 20.83 +/- 0.24 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 25 19.75 +/- 0.54 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA SER 82 23.15 +/- 1.28 0.000% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA SER 82 24.30 +/- 0.52 0.000% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 82 27.38 +/- 0.54 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 82 24.70 +/- 0.47 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 142 (2.01, 4.18, 61.45 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 126.9: * O T HB3 GLU- 25 - HA GLU- 25 2.76 +/- 0.04 99.886% * 98.0202% (1.00 10.00 5.00 126.95) = 100.000% kept T HB ILE 19 - HA GLU- 25 13.49 +/- 0.52 0.008% * 0.7491% (0.76 10.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA SER 82 13.25 +/- 1.24 0.010% * 0.3175% (0.32 10.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 25 9.12 +/- 0.78 0.090% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% T HB ILE 19 - HA SER 82 19.16 +/- 0.52 0.001% * 0.2427% (0.25 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 25 17.64 +/- 1.02 0.002% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 25 20.42 +/- 0.45 0.001% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA SER 82 20.69 +/- 0.65 0.001% * 0.0265% (0.27 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 25 25.07 +/- 0.68 0.000% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA SER 82 17.55 +/- 0.99 0.002% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 25 25.07 +/- 1.39 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 25 26.18 +/- 0.58 0.000% * 0.0673% (0.69 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA SER 82 24.29 +/- 1.03 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA SER 82 24.23 +/- 0.81 0.000% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 25 29.77 +/- 0.47 0.000% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA SER 82 24.98 +/- 0.57 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA SER 82 30.73 +/- 0.84 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA SER 82 30.24 +/- 0.91 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 143 (2.52, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 126.9: * O T HG2 GLU- 25 - HA GLU- 25 2.12 +/- 0.24 99.982% * 99.4877% (1.00 10.00 4.31 126.95) = 100.000% kept T HG2 GLU- 25 - HA SER 82 12.88 +/- 0.83 0.002% * 0.3223% (0.32 10.00 0.02 0.02) = 0.000% HB3 TRP 87 - HA SER 82 9.60 +/- 0.13 0.015% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB3 TRP 87 - HA GLU- 25 15.56 +/- 0.33 0.001% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HA GLU- 25 20.26 +/- 0.40 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HA SER 82 18.26 +/- 0.33 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA GLU- 25 31.27 +/- 0.55 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HA GLU- 25 30.09 +/- 0.59 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA SER 82 28.79 +/- 0.84 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HA SER 82 28.10 +/- 0.68 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 144 (2.33, 4.18, 61.45 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 126.9: * O T HG3 GLU- 25 - HA GLU- 25 3.35 +/- 0.08 99.784% * 99.2510% (1.00 10.00 3.72 126.95) = 100.000% kept T HG3 GLU- 25 - HA SER 82 13.74 +/- 0.79 0.022% * 0.3215% (0.32 10.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA SER 82 10.33 +/- 0.45 0.123% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 25 12.52 +/- 0.65 0.040% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 25 15.45 +/- 1.01 0.011% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA SER 82 16.15 +/- 1.81 0.011% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA SER 82 18.87 +/- 0.73 0.003% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 25 25.44 +/- 0.78 0.001% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 25 23.80 +/- 1.84 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA SER 82 20.19 +/- 0.89 0.002% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 25 24.48 +/- 0.94 0.001% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA GLU- 25 27.81 +/- 0.53 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA SER 82 25.05 +/- 0.95 0.001% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA SER 82 26.88 +/- 0.60 0.000% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.24 A, kept. Peak 145 (4.18, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.15, residual support = 126.9: * O T HA GLU- 25 - HB2 GLU- 25 2.97 +/- 0.03 99.978% * 99.2383% (1.00 10.00 5.15 126.95) = 100.000% kept T HA SER 82 - HB2 GLU- 25 13.00 +/- 0.74 0.015% * 0.6019% (0.61 10.00 0.02 0.02) = 0.000% HA ILE 19 - HB2 GLU- 25 14.75 +/- 0.49 0.007% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 GLU- 25 24.45 +/- 0.77 0.000% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 146 (2.20, 2.20, 28.95 ppm): 1 diagonal assignment: * HB2 GLU- 25 - HB2 GLU- 25 (1.00) kept Peak 147 (2.01, 2.20, 28.95 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.15, residual support = 126.9: * O T HB3 GLU- 25 - HB2 GLU- 25 1.75 +/- 0.00 99.995% * 97.2368% (1.00 10.00 5.15 126.95) = 100.000% kept HG3 GLN 30 - HB2 GLU- 25 9.56 +/- 0.98 0.005% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% T QB GLU- 15 - HB2 GLU- 25 17.70 +/- 1.02 0.000% * 0.9198% (0.95 10.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HB2 GLU- 25 20.09 +/- 0.55 0.000% * 0.9198% (0.95 10.00 0.02 0.02) = 0.000% HB ILE 19 - HB2 GLU- 25 13.48 +/- 0.72 0.001% * 0.0743% (0.76 1.00 0.02 0.02) = 0.000% T HB3 PRO 68 - HB2 GLU- 25 25.73 +/- 1.68 0.000% * 0.5898% (0.61 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HB2 GLU- 25 26.45 +/- 0.75 0.000% * 0.0812% (0.84 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB2 GLU- 25 26.93 +/- 0.78 0.000% * 0.0668% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 25 31.08 +/- 0.61 0.000% * 0.0872% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 148 (2.52, 2.20, 28.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.46, residual support = 126.9: * O T HG2 GLU- 25 - HB2 GLU- 25 2.89 +/- 0.19 99.997% * 99.8559% (1.00 10.00 4.46 126.95) = 100.000% kept HB3 TRP 87 - HB2 GLU- 25 17.41 +/- 0.52 0.002% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HB2 GLU- 25 21.65 +/- 0.49 0.001% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 GLU- 25 32.35 +/- 0.60 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HB2 GLU- 25 31.20 +/- 0.64 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 149 (2.33, 2.20, 28.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.88, residual support = 126.9: * O T HG3 GLU- 25 - HB2 GLU- 25 2.74 +/- 0.09 99.980% * 99.6757% (1.00 10.00 3.88 126.95) = 100.000% kept HB2 GLU- 79 - HB2 GLU- 25 11.85 +/- 0.80 0.018% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 GLU- 25 16.86 +/- 1.08 0.002% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB2 GLU- 25 25.74 +/- 0.90 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 25 24.37 +/- 2.05 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 25 25.77 +/- 1.06 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 GLU- 25 28.22 +/- 0.61 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 150 (4.18, 2.01, 28.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 126.9: * O T HA GLU- 25 - HB3 GLU- 25 2.76 +/- 0.04 99.986% * 98.4268% (1.00 10.00 5.00 126.95) = 100.000% kept T HA SER 82 - HB3 GLU- 25 13.25 +/- 1.24 0.010% * 0.5970% (0.61 10.00 0.02 0.02) = 0.000% T HA ILE 19 - HB3 GLU- 25 15.13 +/- 0.59 0.004% * 0.9086% (0.92 10.00 0.02 0.02) = 0.000% HA CYS 53 - HB3 GLU- 25 24.92 +/- 0.78 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 151 (2.20, 2.01, 28.95 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.15, residual support = 126.9: * O T HB2 GLU- 25 - HB3 GLU- 25 1.75 +/- 0.00 100.000% * 98.0062% (1.00 10.00 5.15 126.95) = 100.000% kept T QG GLN 17 - HB3 GLU- 25 18.48 +/- 1.65 0.000% * 0.9607% (0.98 10.00 0.02 0.02) = 0.000% T HB VAL 70 - HB3 GLU- 25 21.89 +/- 0.61 0.000% * 0.9271% (0.95 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 25 17.12 +/- 0.34 0.000% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB3 GLU- 25 22.42 +/- 0.69 0.000% * 0.0334% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLU- 25 21.74 +/- 0.89 0.000% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 152 (2.01, 2.01, 28.95 ppm): 1 diagonal assignment: * HB3 GLU- 25 - HB3 GLU- 25 (1.00) kept Peak 153 (2.52, 2.01, 28.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 126.9: * O T HG2 GLU- 25 - HB3 GLU- 25 2.82 +/- 0.10 99.998% * 99.8559% (1.00 10.00 4.44 126.95) = 100.000% kept HB3 TRP 87 - HB3 GLU- 25 17.61 +/- 0.44 0.002% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HB3 GLU- 25 21.90 +/- 0.42 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 GLU- 25 32.66 +/- 0.63 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HB3 GLU- 25 31.50 +/- 0.66 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 154 (2.33, 2.01, 28.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 126.9: * O T HG3 GLU- 25 - HB3 GLU- 25 2.30 +/- 0.06 99.995% * 99.2075% (1.00 10.00 3.87 126.95) = 100.000% kept HB2 GLU- 79 - HB3 GLU- 25 12.45 +/- 0.73 0.004% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 GLU- 25 16.46 +/- 1.29 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% T QG GLU- 114 - HB3 GLU- 25 26.03 +/- 0.94 0.000% * 0.5220% (0.53 10.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 GLU- 25 26.24 +/- 0.83 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 25 24.82 +/- 1.89 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 25 28.60 +/- 0.59 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 155 (4.18, 2.52, 37.82 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 126.9: * O T HA GLU- 25 - HG2 GLU- 25 2.12 +/- 0.24 99.997% * 99.2383% (1.00 10.00 4.31 126.95) = 100.000% kept T HA SER 82 - HG2 GLU- 25 12.88 +/- 0.83 0.002% * 0.6019% (0.61 10.00 0.02 0.02) = 0.000% HA ILE 19 - HG2 GLU- 25 16.75 +/- 0.40 0.001% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HA CYS 53 - HG2 GLU- 25 25.99 +/- 0.74 0.000% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 156 (2.20, 2.52, 37.82 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.46, residual support = 126.9: * O T HB2 GLU- 25 - HG2 GLU- 25 2.89 +/- 0.19 99.994% * 99.7000% (1.00 10.00 4.46 126.95) = 100.000% kept HB2 MET 96 - HG2 GLU- 25 17.09 +/- 0.49 0.003% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 GLU- 25 19.81 +/- 1.61 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 GLU- 25 22.34 +/- 0.55 0.001% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 25 21.93 +/- 0.40 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 GLU- 25 20.99 +/- 0.50 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 157 (2.01, 2.52, 37.82 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 126.9: * O T HB3 GLU- 25 - HG2 GLU- 25 2.82 +/- 0.10 99.949% * 99.4104% (1.00 10.00 4.44 126.95) = 100.000% kept HG3 GLN 30 - HG2 GLU- 25 10.56 +/- 0.93 0.044% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 GLU- 25 15.11 +/- 0.60 0.004% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 GLU- 25 18.75 +/- 1.12 0.001% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLU- 25 21.97 +/- 0.50 0.000% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 GLU- 25 26.81 +/- 0.76 0.000% * 0.0830% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLU- 25 26.63 +/- 1.53 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 GLU- 25 27.80 +/- 0.66 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 25 31.73 +/- 0.65 0.000% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 158 (2.52, 2.52, 37.82 ppm): 1 diagonal assignment: * HG2 GLU- 25 - HG2 GLU- 25 (1.00) kept Peak 159 (2.33, 2.52, 37.82 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 126.9: * O T HG3 GLU- 25 - HG2 GLU- 25 1.75 +/- 0.00 99.999% * 99.6757% (1.00 10.00 3.31 126.95) = 100.000% kept HB2 GLU- 79 - HG2 GLU- 25 13.83 +/- 0.79 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 GLU- 25 15.89 +/- 1.23 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 25 27.19 +/- 0.86 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 25 25.53 +/- 1.95 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 25 26.23 +/- 1.08 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 25 29.74 +/- 0.53 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 160 (4.18, 2.33, 37.82 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.72, residual support = 126.9: * O T HA GLU- 25 - HG3 GLU- 25 3.35 +/- 0.08 99.971% * 98.4268% (1.00 10.00 3.72 126.95) = 100.000% kept T HA SER 82 - HG3 GLU- 25 13.74 +/- 0.79 0.023% * 0.5970% (0.61 10.00 0.02 0.02) = 0.000% T HA ILE 19 - HG3 GLU- 25 17.14 +/- 0.46 0.006% * 0.9086% (0.92 10.00 0.02 0.02) = 0.000% HA CYS 53 - HG3 GLU- 25 26.78 +/- 0.73 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.16 A, kept. Peak 161 (2.20, 2.33, 37.82 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.88, residual support = 126.9: * O T HB2 GLU- 25 - HG3 GLU- 25 2.74 +/- 0.09 99.997% * 99.7000% (1.00 10.00 3.88 126.95) = 100.000% kept QG GLN 17 - HG3 GLU- 25 20.18 +/- 1.64 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HG3 GLU- 25 18.46 +/- 0.40 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 GLU- 25 23.44 +/- 0.51 0.000% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG3 GLU- 25 23.10 +/- 0.27 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 25 22.34 +/- 0.60 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.24 A, kept. Peak 162 (2.01, 2.33, 37.82 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 126.9: * O T HB3 GLU- 25 - HG3 GLU- 25 2.30 +/- 0.06 99.990% * 98.6730% (1.00 10.00 3.87 126.95) = 100.000% kept HG3 GLN 30 - HG3 GLU- 25 11.23 +/- 0.77 0.008% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 GLU- 25 15.69 +/- 0.63 0.001% * 0.0754% (0.76 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG3 GLU- 25 19.19 +/- 0.99 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% T QB GLU- 114 - HG3 GLU- 25 27.97 +/- 0.70 0.000% * 0.8242% (0.84 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 GLU- 25 22.41 +/- 0.56 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 GLU- 25 27.45 +/- 1.56 0.000% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 GLU- 25 28.67 +/- 0.65 0.000% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 GLU- 25 32.94 +/- 0.53 0.000% * 0.0885% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 163 (2.52, 2.33, 37.82 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 126.9: * O T HG2 GLU- 25 - HG3 GLU- 25 1.75 +/- 0.00 100.000% * 99.8559% (1.00 10.00 3.31 126.95) = 100.000% kept HB3 TRP 87 - HG3 GLU- 25 18.64 +/- 0.44 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 95 - HG3 GLU- 25 23.50 +/- 0.46 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HG3 GLU- 25 34.40 +/- 0.58 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLN 116 - HG3 GLU- 25 33.23 +/- 0.61 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 164 (2.33, 2.33, 37.82 ppm): 1 diagonal assignment: * HG3 GLU- 25 - HG3 GLU- 25 (1.00) kept Peak 165 (4.15, 4.15, 66.74 ppm): 1 diagonal assignment: * HA THR 26 - HA THR 26 (1.00) kept Peak 166 (4.23, 4.15, 66.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.12, residual support = 35.3: * O T HB THR 26 - HA THR 26 2.94 +/- 0.04 99.999% * 99.8279% (1.00 10.00 3.12 35.33) = 100.000% kept HA ASP- 62 - HA THR 26 23.16 +/- 0.52 0.000% * 0.0922% (0.92 1.00 0.02 0.02) = 0.000% HA SER 117 - HA THR 26 29.80 +/- 0.52 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 2 structures by 0.54 A, kept. Peak 167 (1.50, 4.15, 66.74 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.12, residual support = 35.3: * O T QG2 THR 26 - HA THR 26 2.81 +/- 0.11 99.987% * 99.3101% (1.00 10.00 3.12 35.33) = 100.000% kept HB2 LYS+ 74 - HA THR 26 13.45 +/- 0.51 0.009% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA THR 26 17.69 +/- 0.74 0.002% * 0.2761% (0.28 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 26 21.30 +/- 1.15 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA THR 26 23.17 +/- 0.95 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA THR 26 25.84 +/- 1.82 0.000% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA THR 26 20.31 +/- 0.59 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA THR 26 24.62 +/- 0.57 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HA THR 26 26.38 +/- 1.20 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA THR 26 26.19 +/- 1.37 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 168 (4.15, 4.23, 69.37 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.12, residual support = 35.3: * O T HA THR 26 - HB THR 26 2.94 +/- 0.04 99.703% * 99.6617% (1.00 10.00 3.12 35.33) = 100.000% kept HA ASN 28 - HB THR 26 8.06 +/- 0.12 0.240% * 0.0308% (0.31 1.00 0.02 0.14) = 0.000% HA ILE 19 - HB THR 26 10.56 +/- 0.44 0.048% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB THR 26 15.22 +/- 0.26 0.005% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB THR 26 18.35 +/- 2.38 0.002% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB THR 26 21.50 +/- 0.79 0.001% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB THR 26 24.42 +/- 0.57 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB THR 26 28.61 +/- 0.62 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 1 structures by 0.53 A, kept. Peak 169 (4.23, 4.23, 69.37 ppm): 1 diagonal assignment: * HB THR 26 - HB THR 26 (1.00) kept Peak 170 (1.50, 4.23, 69.37 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 35.3: * O T QG2 THR 26 - HB THR 26 2.17 +/- 0.01 99.996% * 99.4369% (1.00 10.00 3.00 35.33) = 100.000% kept HB2 LYS+ 74 - HB THR 26 12.03 +/- 0.56 0.004% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB THR 26 20.89 +/- 1.10 0.000% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HB THR 26 18.95 +/- 0.82 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% T QB ALA 120 - HB THR 26 24.80 +/- 0.57 0.000% * 0.1346% (0.14 10.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB THR 26 23.28 +/- 0.94 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB THR 26 26.31 +/- 1.75 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 104 - HB THR 26 21.55 +/- 0.63 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB THR 26 26.96 +/- 1.11 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 115 - HB THR 26 25.54 +/- 1.35 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 171 (4.15, 1.50, 23.02 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.12, residual support = 35.3: * O T HA THR 26 - QG2 THR 26 2.81 +/- 0.11 98.773% * 98.6211% (1.00 10.00 3.12 35.33) = 100.000% kept HA ASN 28 - QG2 THR 26 6.44 +/- 0.10 0.714% * 0.0304% (0.31 1.00 0.02 0.14) = 0.000% HA ILE 19 - QG2 THR 26 6.99 +/- 0.40 0.476% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - QG2 THR 26 11.20 +/- 0.22 0.026% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 THR 26 14.52 +/- 1.99 0.007% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% T HA LEU 115 - QG2 THR 26 19.01 +/- 0.66 0.001% * 0.3364% (0.34 10.00 0.02 0.02) = 0.000% T HA GLU- 114 - QG2 THR 26 22.60 +/- 0.67 0.000% * 0.8238% (0.84 10.00 0.02 0.02) = 0.000% HA CYS 53 - QG2 THR 26 16.88 +/- 0.73 0.002% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.06 A, kept. Peak 172 (4.23, 1.50, 23.02 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 35.3: * O T HB THR 26 - QG2 THR 26 2.17 +/- 0.01 100.000% * 99.1149% (1.00 10.00 3.00 35.33) = 100.000% kept T HA SER 117 - QG2 THR 26 23.36 +/- 0.60 0.000% * 0.7936% (0.80 10.00 0.02 0.02) = 0.000% HA ASP- 62 - QG2 THR 26 17.11 +/- 0.51 0.000% * 0.0915% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 173 (1.50, 1.50, 23.02 ppm): 1 diagonal assignment: * QG2 THR 26 - QG2 THR 26 (1.00) kept Peak 174 (4.49, 4.49, 60.67 ppm): 1 diagonal assignment: * HA TRP 27 - HA TRP 27 (1.00) kept Peak 175 (3.56, 4.49, 60.67 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 98.6: * O T HB2 TRP 27 - HA TRP 27 2.94 +/- 0.04 99.984% * 99.8554% (1.00 10.00 4.44 98.60) = 100.000% kept HA THR 77 - HA TRP 27 12.76 +/- 0.31 0.015% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HA TRP 27 19.49 +/- 0.49 0.001% * 0.0999% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 176 (2.99, 4.49, 60.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 98.6: * O T HB3 TRP 27 - HA TRP 27 2.25 +/- 0.02 99.995% * 99.7166% (1.00 10.00 4.44 98.60) = 100.000% kept HB2 PHE 97 - HA TRP 27 15.58 +/- 0.36 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA TRP 27 13.93 +/- 0.52 0.002% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA TRP 27 16.69 +/- 0.84 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA TRP 27 15.61 +/- 0.43 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA TRP 27 17.59 +/- 0.44 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 177 (4.49, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 98.6: * O T HA TRP 27 - HB2 TRP 27 2.94 +/- 0.04 99.996% * 99.7755% (1.00 10.00 4.44 98.60) = 100.000% kept HA ALA 91 - HB2 TRP 27 17.77 +/- 0.67 0.002% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 TRP 27 19.49 +/- 0.42 0.001% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB2 TRP 27 23.01 +/- 0.56 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 178 (3.56, 3.56, 30.32 ppm): 1 diagonal assignment: * HB2 TRP 27 - HB2 TRP 27 (1.00) kept Peak 179 (2.99, 3.56, 30.32 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 98.6: * O T HB3 TRP 27 - HB2 TRP 27 1.75 +/- 0.00 99.999% * 99.7166% (1.00 10.00 4.97 98.60) = 100.000% kept HB2 PHE 97 - HB2 TRP 27 16.42 +/- 0.36 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HB2 TRP 27 15.31 +/- 0.58 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HB2 TRP 27 16.41 +/- 1.06 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 TRP 27 17.20 +/- 0.37 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB2 TRP 27 19.15 +/- 0.49 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 180 (4.49, 2.99, 30.32 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 98.6: * O T HA TRP 27 - HB3 TRP 27 2.25 +/- 0.02 99.999% * 99.7755% (1.00 10.00 4.44 98.60) = 100.000% kept HA ALA 91 - HB3 TRP 27 17.09 +/- 0.64 0.001% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 TRP 27 18.36 +/- 0.44 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB3 TRP 27 21.68 +/- 0.53 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 181 (3.56, 2.99, 30.32 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 98.6: * O T HB2 TRP 27 - HB3 TRP 27 1.75 +/- 0.00 99.998% * 99.8554% (1.00 10.00 4.97 98.60) = 100.000% kept HA THR 77 - HB3 TRP 27 10.65 +/- 0.28 0.002% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HB3 TRP 27 17.88 +/- 0.52 0.000% * 0.0999% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 182 (2.99, 2.99, 30.32 ppm): 1 diagonal assignment: * HB3 TRP 27 - HB3 TRP 27 (1.00) kept Peak 183 (4.13, 4.13, 56.27 ppm): 1 diagonal assignment: * HA ASN 28 - HA ASN 28 (1.00) kept Peak 184 (2.93, 4.13, 56.27 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.35, residual support = 92.1: * O T HB2 ASN 28 - HA ASN 28 3.04 +/- 0.01 99.532% * 99.2152% (1.00 10.00 4.35 92.09) = 99.999% kept T HB2 ASN 35 - HA ASN 28 8.83 +/- 0.78 0.191% * 0.4448% (0.45 10.00 0.02 0.02) = 0.001% QE LYS+ 33 - HA ASN 28 9.65 +/- 1.60 0.171% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA ASN 28 9.78 +/- 0.43 0.094% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 28 18.00 +/- 0.36 0.002% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 28 14.76 +/- 0.52 0.008% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 28 20.72 +/- 1.18 0.001% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 185 (2.73, 4.13, 56.27 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.2, residual support = 92.1: * O T HB3 ASN 28 - HA ASN 28 2.39 +/- 0.03 99.536% * 99.8456% (1.00 10.00 4.20 92.09) = 100.000% kept HG2 GLN 30 - HA ASN 28 6.07 +/- 0.54 0.463% * 0.0922% (0.92 1.00 0.02 8.30) = 0.000% QE LYS+ 121 - HA ASN 28 19.34 +/- 2.67 0.001% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASN 28 19.50 +/- 1.03 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 186 (4.13, 2.93, 38.30 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.35, residual support = 92.1: * O T HA ASN 28 - HB2 ASN 28 3.04 +/- 0.01 93.869% * 99.0365% (1.00 10.00 4.35 92.09) = 99.997% kept HA THR 26 - HB2 ASN 28 5.36 +/- 0.24 3.263% * 0.0306% (0.31 1.00 0.02 0.14) = 0.001% HA ALA 34 - HB2 ASN 35 5.91 +/- 0.46 1.938% * 0.0291% (0.29 1.00 0.02 18.35) = 0.001% T HA ASN 28 - HB2 ASN 35 8.83 +/- 0.78 0.180% * 0.3081% (0.31 10.00 0.02 0.02) = 0.001% HA1 GLY 101 - HB2 ASN 35 7.44 +/- 1.17 0.675% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 ASN 28 12.16 +/- 0.21 0.023% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ASN 28 12.76 +/- 2.05 0.026% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HA THR 26 - HB2 ASN 35 12.94 +/- 0.66 0.017% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 28 14.78 +/- 0.38 0.007% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 28 24.29 +/- 0.41 0.000% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 35 23.66 +/- 0.79 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 28 27.38 +/- 1.18 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 28 27.84 +/- 0.51 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 35 23.20 +/- 1.37 0.001% * 0.0162% (0.16 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 28 29.24 +/- 1.17 0.000% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 35 26.59 +/- 0.88 0.000% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 35 22.28 +/- 1.01 0.001% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 35 30.51 +/- 1.26 0.000% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 187 (2.93, 2.93, 38.30 ppm): 2 diagonal assignments: * HB2 ASN 28 - HB2 ASN 28 (1.00) kept HB2 ASN 35 - HB2 ASN 35 (0.14) kept Peak 188 (2.73, 2.93, 38.30 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.29, residual support = 92.1: * O T HB3 ASN 28 - HB2 ASN 28 1.75 +/- 0.00 99.967% * 99.4888% (1.00 10.00 5.29 92.09) = 100.000% kept HG2 GLN 30 - HB2 ASN 28 7.09 +/- 0.50 0.025% * 0.0918% (0.92 1.00 0.02 8.30) = 0.000% T HB3 ASN 28 - HB2 ASN 35 9.05 +/- 0.65 0.006% * 0.3095% (0.31 10.00 0.02 0.02) = 0.000% HG2 GLN 30 - HB2 ASN 35 11.18 +/- 0.76 0.002% * 0.0286% (0.29 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 35 18.40 +/- 2.91 0.000% * 0.0139% (0.14 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 28 22.01 +/- 2.69 0.000% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 35 18.36 +/- 1.27 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 28 22.46 +/- 1.03 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 189 (4.13, 2.73, 38.30 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.2, residual support = 92.1: * O T HA ASN 28 - HB3 ASN 28 2.39 +/- 0.03 99.794% * 99.4977% (1.00 10.00 4.20 92.09) = 100.000% kept HA THR 26 - HB3 ASN 28 6.90 +/- 0.21 0.181% * 0.0307% (0.31 1.00 0.02 0.14) = 0.000% HA1 GLY 101 - HB3 ASN 28 11.22 +/- 2.02 0.016% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB3 ASN 28 11.64 +/- 0.24 0.008% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 ASN 28 14.69 +/- 0.40 0.002% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB3 ASN 28 23.45 +/- 0.41 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB3 ASN 28 26.81 +/- 0.51 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 ASN 28 27.36 +/- 1.15 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 ASN 28 28.32 +/- 1.16 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 190 (2.93, 2.73, 38.30 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.29, residual support = 92.1: * O T HB2 ASN 28 - HB3 ASN 28 1.75 +/- 0.00 99.987% * 99.2152% (1.00 10.00 5.29 92.09) = 100.000% kept T HB2 ASN 35 - HB3 ASN 28 9.05 +/- 0.65 0.006% * 0.4448% (0.45 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASN 28 10.66 +/- 1.85 0.004% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HB3 ASN 28 10.30 +/- 0.41 0.003% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 28 19.07 +/- 0.45 0.000% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 28 16.16 +/- 0.49 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASN 28 22.79 +/- 1.18 0.000% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 191 (2.73, 2.73, 38.30 ppm): 1 diagonal assignment: * HB3 ASN 28 - HB3 ASN 28 (1.00) kept Peak 192 (4.00, 4.00, 59.66 ppm): 3 diagonal assignments: * HA GLU- 29 - HA GLU- 29 (1.00) kept HA LYS+ 33 - HA LYS+ 33 (0.26) kept HA GLN 32 - HA GLN 32 (0.10) kept Peak 193 (2.25, 4.00, 59.66 ppm): 33 chemical-shift based assignments, quality = 0.998, support = 5.04, residual support = 93.2: * O T HB2 GLU- 29 - HA GLU- 29 2.96 +/- 0.18 99.191% * 98.3644% (1.00 10.00 5.04 93.25) = 99.999% kept T HB2 GLU- 29 - HA GLN 32 8.02 +/- 0.34 0.255% * 0.2203% (0.22 10.00 0.02 0.43) = 0.001% T HB2 GLU- 29 - HA LYS+ 33 8.85 +/- 0.56 0.149% * 0.2698% (0.27 10.00 0.02 0.02) = 0.000% T HB3 PHE 72 - HA GLU- 29 15.36 +/- 0.59 0.005% * 0.3692% (0.37 10.00 0.02 0.02) = 0.000% T HB3 PHE 72 - HA LYS+ 33 14.19 +/- 0.97 0.009% * 0.1013% (0.10 10.00 0.02 0.02) = 0.000% QG GLU- 15 - HA LYS+ 33 10.00 +/- 2.19 0.154% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LYS+ 33 10.46 +/- 0.77 0.061% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 32 10.29 +/- 0.64 0.064% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLU- 29 12.92 +/- 2.18 0.023% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLU- 29 14.11 +/- 1.35 0.010% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 29 15.24 +/- 0.58 0.006% * 0.0369% (0.37 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA LYS+ 33 12.92 +/- 1.86 0.025% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 32 13.28 +/- 2.38 0.021% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 29 16.70 +/- 0.47 0.003% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 29 18.51 +/- 0.54 0.002% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 29 19.16 +/- 1.59 0.002% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 32 15.67 +/- 0.56 0.005% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 29 23.05 +/- 0.74 0.000% * 0.0788% (0.80 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 32 15.93 +/- 1.70 0.005% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 29 22.55 +/- 0.46 0.001% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 29 26.92 +/- 1.26 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LYS+ 33 17.60 +/- 0.57 0.002% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LYS+ 33 21.49 +/- 0.88 0.001% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 32 20.42 +/- 0.52 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLN 32 17.56 +/- 0.58 0.002% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 33 21.40 +/- 0.44 0.001% * 0.0185% (0.19 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 32 21.91 +/- 0.76 0.001% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA GLN 32 20.68 +/- 0.98 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 32 21.94 +/- 0.59 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LYS+ 33 22.96 +/- 1.05 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 33 22.96 +/- 0.76 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLN 32 28.39 +/- 1.06 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 33 29.88 +/- 1.08 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.33 A, kept. Peak 194 (2.16, 4.00, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.907, support = 4.57, residual support = 92.3: * O T HG3 GLU- 29 - HA GLU- 29 3.31 +/- 0.26 9.810% * 82.2990% (1.00 10.00 4.26 93.25) = 57.691% kept O HB3 GLU- 29 - HA GLU- 29 2.66 +/- 0.12 34.272% * 16.8523% (0.80 1.00 5.11 93.25) = 41.273% kept QB GLU- 36 - HA LYS+ 33 2.46 +/- 0.20 54.485% * 0.2658% (0.13 1.00 0.48 0.02) = 1.035% kept QB GLU- 36 - HA GLN 32 4.67 +/- 0.22 1.196% * 0.0090% (0.11 1.00 0.02 0.02) = 0.001% T HG3 GLU- 29 - HA LYS+ 33 9.97 +/- 0.67 0.013% * 0.2257% (0.27 10.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 29 7.98 +/- 0.35 0.046% * 0.0401% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 32 7.49 +/- 0.31 0.067% * 0.0148% (0.18 1.00 0.02 0.43) = 0.000% HB3 GLU- 29 - HA LYS+ 33 7.91 +/- 0.44 0.050% * 0.0181% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLN 32 8.60 +/- 0.41 0.029% * 0.0184% (0.22 1.00 0.02 0.43) = 0.000% HB2 LYS+ 38 - HA LYS+ 33 9.07 +/- 0.10 0.021% * 0.0164% (0.20 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 32 10.84 +/- 0.17 0.007% * 0.0134% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 29 15.47 +/- 0.20 0.001% * 0.0598% (0.72 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 29 15.54 +/- 0.47 0.001% * 0.0338% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 29 23.24 +/- 1.03 0.000% * 0.0779% (0.94 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLN 32 19.42 +/- 0.57 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA LYS+ 33 20.94 +/- 0.36 0.000% * 0.0093% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLN 32 24.99 +/- 0.65 0.000% * 0.0174% (0.21 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 33 27.56 +/- 0.77 0.000% * 0.0214% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 195 (2.43, 4.00, 59.66 ppm): 21 chemical-shift based assignments, quality = 0.998, support = 4.62, residual support = 93.2: * O T HG2 GLU- 29 - HA GLU- 29 2.43 +/- 0.51 99.601% * 99.0116% (1.00 10.00 4.62 93.25) = 99.999% kept T HG2 GLU- 29 - HA LYS+ 33 8.81 +/- 0.84 0.176% * 0.2716% (0.27 10.00 0.02 0.02) = 0.000% T HG2 GLU- 29 - HA GLN 32 7.45 +/- 0.62 0.199% * 0.2218% (0.22 10.00 0.02 0.43) = 0.000% HB3 ASP- 86 - HA GLU- 29 14.41 +/- 0.55 0.005% * 0.0956% (0.96 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLN 32 15.19 +/- 0.72 0.004% * 0.0214% (0.22 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 18.30 +/- 0.33 0.001% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA GLU- 29 15.60 +/- 0.58 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA LYS+ 33 18.72 +/- 0.72 0.001% * 0.0262% (0.26 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA GLN 32 14.36 +/- 0.64 0.005% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HA LYS+ 33 16.36 +/- 0.58 0.002% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 29 25.04 +/- 0.49 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 20.08 +/- 0.45 0.001% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 25.88 +/- 0.71 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 21.56 +/- 0.44 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 22.60 +/- 0.40 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA LYS+ 33 23.23 +/- 0.75 0.000% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 25.37 +/- 0.81 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLN 32 24.77 +/- 0.66 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 21.83 +/- 0.46 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 22.56 +/- 0.37 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 25.79 +/- 0.82 0.000% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 1 structures by 0.12 A, kept. Peak 196 (4.00, 2.25, 30.32 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 5.04, residual support = 93.2: * O T HA GLU- 29 - HB2 GLU- 29 2.96 +/- 0.18 99.568% * 98.1508% (1.00 10.00 5.04 93.25) = 99.997% kept T HA LYS+ 33 - HB2 GLU- 29 8.85 +/- 0.56 0.150% * 0.9305% (0.95 10.00 0.02 0.02) = 0.001% T HA GLN 32 - HB2 GLU- 29 8.02 +/- 0.34 0.256% * 0.4410% (0.45 10.00 0.02 0.43) = 0.001% HA VAL 18 - HB2 GLU- 29 13.99 +/- 0.81 0.010% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 GLU- 29 14.33 +/- 1.11 0.009% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 70 - HB2 GLU- 29 15.54 +/- 0.55 0.005% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 GLU- 29 21.39 +/- 0.90 0.001% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 GLU- 29 20.90 +/- 0.53 0.001% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB2 GLU- 29 27.10 +/- 0.79 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 GLU- 29 25.65 +/- 0.73 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 197 (2.25, 2.25, 30.32 ppm): 1 diagonal assignment: * HB2 GLU- 29 - HB2 GLU- 29 (1.00) kept Peak 198 (2.16, 2.25, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.896, support = 4.66, residual support = 93.2: O HB3 GLU- 29 - HB2 GLU- 29 1.75 +/- 0.00 85.499% * 15.4572% (0.80 1.00 4.63 93.25) = 52.249% kept * O T HG3 GLU- 29 - HB2 GLU- 29 2.38 +/- 0.18 14.497% * 83.3112% (1.00 10.00 4.69 93.25) = 47.751% kept T HB3 GLU- 79 - HB2 GLU- 29 13.53 +/- 0.75 0.000% * 0.3425% (0.41 10.00 0.02 0.02) = 0.000% QB GLU- 36 - HB2 GLU- 29 9.81 +/- 0.62 0.003% * 0.0406% (0.49 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - HB2 GLU- 29 22.40 +/- 1.43 0.000% * 0.7881% (0.95 10.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 GLU- 29 17.22 +/- 0.39 0.000% * 0.0605% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 199 (2.43, 2.25, 30.32 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.18, residual support = 93.2: * O T HG2 GLU- 29 - HB2 GLU- 29 2.89 +/- 0.20 99.986% * 99.6674% (1.00 10.00 4.18 93.25) = 100.000% kept HB3 ASP- 86 - HB2 GLU- 29 14.70 +/- 0.51 0.006% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 GLU- 29 17.11 +/- 0.72 0.003% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HB2 GLU- 29 16.05 +/- 0.71 0.004% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 GLU- 29 24.10 +/- 0.69 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 GLU- 29 25.05 +/- 0.77 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 29 22.33 +/- 0.70 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 204 (4.00, 2.43, 36.74 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 4.62, residual support = 93.2: * O T HA GLU- 29 - HG2 GLU- 29 2.43 +/- 0.51 99.613% * 98.1508% (1.00 10.00 4.62 93.25) = 99.997% kept T HA LYS+ 33 - HG2 GLU- 29 8.81 +/- 0.84 0.176% * 0.9305% (0.95 10.00 0.02 0.02) = 0.002% T HA GLN 32 - HG2 GLU- 29 7.45 +/- 0.62 0.199% * 0.4410% (0.45 10.00 0.02 0.43) = 0.001% HA VAL 18 - HG2 GLU- 29 16.22 +/- 1.22 0.004% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLU- 29 14.92 +/- 1.30 0.004% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG2 GLU- 29 16.89 +/- 0.92 0.002% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 GLU- 29 23.49 +/- 0.64 0.000% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 GLU- 29 21.88 +/- 0.51 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG2 GLU- 29 28.99 +/- 0.96 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 GLU- 29 27.78 +/- 0.63 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 205 (2.25, 2.43, 36.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.18, residual support = 93.2: * O T HB2 GLU- 29 - HG2 GLU- 29 2.89 +/- 0.20 99.963% * 99.5124% (1.00 10.00 4.18 93.25) = 100.000% kept QG GLU- 15 - HG2 GLU- 29 13.53 +/- 2.31 0.016% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HG2 GLU- 29 14.08 +/- 1.56 0.009% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 GLU- 29 16.48 +/- 1.15 0.004% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 GLU- 29 17.33 +/- 0.71 0.002% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG2 GLU- 29 18.45 +/- 0.72 0.002% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 GLU- 29 17.76 +/- 0.82 0.002% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG2 GLU- 29 19.68 +/- 1.91 0.001% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 GLU- 29 24.59 +/- 1.05 0.000% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HG2 GLU- 29 24.36 +/- 0.50 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG2 GLU- 29 27.63 +/- 1.30 0.000% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 6 structures by 0.49 A, kept. Peak 206 (2.16, 2.43, 36.74 ppm): 6 chemical-shift based assignments, quality = 0.989, support = 4.44, residual support = 93.2: * O T HG3 GLU- 29 - HG2 GLU- 29 1.75 +/- 0.00 93.084% * 55.3193% (1.00 10.00 4.45 93.25) = 94.389% kept O T HB3 GLU- 29 - HG2 GLU- 29 2.74 +/- 0.17 6.911% * 44.2962% (0.80 10.00 4.34 93.25) = 5.611% kept T QB GLU- 36 - HG2 GLU- 29 9.33 +/- 0.71 0.005% * 0.2693% (0.49 10.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 29 15.27 +/- 0.62 0.000% * 0.0227% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 29 17.34 +/- 0.76 0.000% * 0.0402% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 29 23.78 +/- 1.31 0.000% * 0.0523% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 207 (2.43, 2.43, 36.74 ppm): 1 diagonal assignment: * HG2 GLU- 29 - HG2 GLU- 29 (1.00) kept Peak 208 (3.84, 3.84, 58.37 ppm): 1 diagonal assignment: * HA GLN 30 - HA GLN 30 (1.00) kept Peak 209 (2.04, 3.84, 58.37 ppm): 11 chemical-shift based assignments, quality = 0.943, support = 4.85, residual support = 162.4: * O T HB2 GLN 30 - HA GLN 30 2.57 +/- 0.15 53.121% * 53.1933% (1.00 10.00 4.98 162.43) = 56.656% kept O T HG3 GLN 30 - HA GLN 30 2.65 +/- 0.36 46.850% * 46.1414% (0.87 10.00 4.69 162.43) = 43.344% kept HB3 GLU- 100 - HA GLN 30 13.23 +/- 1.32 0.004% * 0.0527% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLN 30 9.95 +/- 1.15 0.021% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% T HB2 PRO 93 - HA GLN 30 21.06 +/- 1.00 0.000% * 0.3012% (0.57 10.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLN 30 16.38 +/- 1.32 0.001% * 0.0259% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLN 30 14.09 +/- 0.65 0.002% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 30 21.83 +/- 0.83 0.000% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLN 30 21.86 +/- 0.81 0.000% * 0.0491% (0.92 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HA GLN 30 27.62 +/- 0.51 0.000% * 0.1184% (0.22 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLN 30 27.33 +/- 1.27 0.000% * 0.0461% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 210 (1.89, 3.84, 58.37 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.26, residual support = 162.4: * O T HB3 GLN 30 - HA GLN 30 3.02 +/- 0.08 56.522% * 99.4599% (1.00 10.00 5.26 162.43) = 99.981% kept QB LYS+ 33 - HA GLN 30 3.21 +/- 0.51 43.460% * 0.0248% (0.25 1.00 0.02 0.02) = 0.019% HB3 LYS+ 38 - HA GLN 30 13.61 +/- 0.29 0.007% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA GLN 30 17.12 +/- 3.88 0.006% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 30 16.53 +/- 0.37 0.002% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLN 30 17.78 +/- 0.49 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 30 23.15 +/- 1.01 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 30 23.28 +/- 0.62 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 30 24.61 +/- 0.81 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 30 19.08 +/- 0.61 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 30 22.65 +/- 1.65 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 30 26.88 +/- 1.42 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.15 A, kept. Peak 211 (2.73, 3.84, 58.37 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.82, residual support = 162.4: * O T HG2 GLN 30 - HA GLN 30 3.06 +/- 0.51 99.466% * 99.8053% (1.00 10.00 5.82 162.43) = 100.000% kept HB3 ASN 28 - HA GLN 30 7.74 +/- 0.06 0.528% * 0.0921% (0.92 1.00 0.02 8.30) = 0.000% QE LYS+ 121 - HA GLN 30 19.78 +/- 2.76 0.002% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA GLN 30 18.49 +/- 1.07 0.003% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 212 (3.84, 2.04, 28.09 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.98, residual support = 162.4: * O T HA GLN 30 - HB2 GLN 30 2.57 +/- 0.15 99.745% * 99.6678% (1.00 10.00 4.98 162.43) = 100.000% kept HB THR 39 - HB2 GLN 30 7.71 +/- 0.83 0.165% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 GLN 30 9.09 +/- 0.79 0.055% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 GLN 30 13.25 +/- 2.47 0.029% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 GLN 30 15.32 +/- 1.23 0.003% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLN 30 20.07 +/- 0.91 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 GLN 30 24.60 +/- 0.66 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 GLN 30 18.11 +/- 0.57 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 GLN 30 20.60 +/- 0.68 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 213 (2.04, 2.04, 28.09 ppm): 1 diagonal assignment: * HB2 GLN 30 - HB2 GLN 30 (1.00) kept Peak 214 (1.89, 2.04, 28.09 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.27, residual support = 162.4: * O T HB3 GLN 30 - HB2 GLN 30 1.75 +/- 0.00 99.560% * 98.9590% (1.00 10.00 4.27 162.43) = 100.000% kept QB LYS+ 33 - HB2 GLN 30 4.51 +/- 0.56 0.439% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 GLN 30 14.69 +/- 0.44 0.000% * 0.4068% (0.41 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 GLN 30 13.70 +/- 0.70 0.000% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 GLN 30 16.72 +/- 0.80 0.000% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 GLN 30 18.09 +/- 3.48 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 30 20.70 +/- 1.02 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 30 21.00 +/- 0.60 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLN 30 22.36 +/- 0.83 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB2 GLN 30 24.59 +/- 1.37 0.000% * 0.1527% (0.15 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 30 17.12 +/- 0.79 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 GLN 30 20.85 +/- 1.67 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 215 (2.73, 2.04, 28.09 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.12, residual support = 162.4: * O T HG2 GLN 30 - HB2 GLN 30 2.94 +/- 0.10 99.775% * 99.8053% (1.00 10.00 6.12 162.43) = 100.000% kept HB3 ASN 28 - HB2 GLN 30 8.22 +/- 0.49 0.218% * 0.0921% (0.92 1.00 0.02 8.30) = 0.000% QE LYS+ 121 - HB2 GLN 30 18.09 +/- 2.68 0.003% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 GLN 30 16.60 +/- 1.23 0.004% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 216 (3.84, 1.89, 28.09 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.26, residual support = 162.4: * O T HA GLN 30 - HB3 GLN 30 3.02 +/- 0.08 99.680% * 99.5115% (1.00 10.00 5.26 162.43) = 100.000% kept HB THR 39 - HB3 GLN 30 8.66 +/- 0.56 0.190% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB3 GLN 30 10.08 +/- 0.42 0.074% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QB SER 13 - HB3 GLN 30 14.25 +/- 2.45 0.039% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB3 GLN 30 13.95 +/- 0.90 0.011% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 GLN 30 20.73 +/- 0.63 0.001% * 0.1743% (0.18 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLN 30 19.80 +/- 0.83 0.001% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB3 GLN 30 17.15 +/- 0.50 0.003% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 GLN 30 24.12 +/- 0.53 0.000% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 217 (2.04, 1.89, 28.09 ppm): 11 chemical-shift based assignments, quality = 0.99, support = 4.23, residual support = 160.8: * O T HB2 GLN 30 - HB3 GLN 30 1.75 +/- 0.00 95.563% * 81.2466% (1.00 10.00 4.27 162.43) = 99.001% kept O HG3 GLN 30 - HB3 GLN 30 2.94 +/- 0.10 4.434% * 17.6798% (0.87 1.00 5.02 162.43) = 0.999% HB3 GLU- 100 - HB3 GLN 30 13.24 +/- 1.30 0.001% * 0.0805% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HB3 GLN 30 10.83 +/- 1.12 0.002% * 0.0142% (0.18 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLN 30 24.89 +/- 1.17 0.000% * 0.7048% (0.87 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 GLN 30 13.47 +/- 0.47 0.000% * 0.0142% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 GLN 30 16.49 +/- 1.29 0.000% * 0.0395% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLN 30 19.00 +/- 0.85 0.000% * 0.0750% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 30 19.82 +/- 0.74 0.000% * 0.0812% (1.00 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLN 30 18.28 +/- 0.94 0.000% * 0.0460% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 30 24.97 +/- 0.46 0.000% * 0.0181% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 218 (1.89, 1.89, 28.09 ppm): 1 diagonal assignment: * HB3 GLN 30 - HB3 GLN 30 (1.00) kept Peak 219 (2.73, 1.89, 28.09 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.06, residual support = 162.4: * O T HG2 GLN 30 - HB3 GLN 30 2.53 +/- 0.24 99.771% * 99.8053% (1.00 10.00 6.06 162.43) = 100.000% kept HB3 ASN 28 - HB3 GLN 30 7.04 +/- 0.35 0.226% * 0.0921% (0.92 1.00 0.02 8.30) = 0.000% QE LYS+ 121 - HB3 GLN 30 18.20 +/- 2.71 0.002% * 0.0686% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB3 GLN 30 17.07 +/- 0.99 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 220 (3.84, 2.73, 33.78 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.82, residual support = 162.4: * O T HA GLN 30 - HG2 GLN 30 3.06 +/- 0.51 99.588% * 99.6678% (1.00 10.00 5.82 162.43) = 100.000% kept QB SER 13 - HG2 GLN 30 13.22 +/- 2.40 0.233% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB THR 39 - HG2 GLN 30 10.22 +/- 0.63 0.100% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG2 GLN 30 14.22 +/- 1.22 0.019% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG2 GLN 30 11.16 +/- 0.64 0.051% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLN 30 20.09 +/- 1.29 0.002% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG2 GLN 30 24.47 +/- 1.04 0.001% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 89 - HG2 GLN 30 18.38 +/- 1.04 0.004% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLN 30 21.33 +/- 1.09 0.002% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 221 (2.04, 2.73, 33.78 ppm): 11 chemical-shift based assignments, quality = 0.874, support = 6.3, residual support = 162.4: O T HG3 GLN 30 - HG2 GLN 30 1.75 +/- 0.00 95.562% * 46.1414% (0.87 10.00 6.31 162.43) = 94.922% kept * O T HB2 GLN 30 - HG2 GLN 30 2.94 +/- 0.10 4.435% * 53.1933% (1.00 10.00 6.12 162.43) = 5.078% kept QB GLU- 15 - HG2 GLN 30 10.59 +/- 1.07 0.002% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% T HB2 PRO 93 - HG2 GLN 30 19.06 +/- 1.29 0.000% * 0.3012% (0.57 10.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 GLN 30 15.34 +/- 1.28 0.000% * 0.0527% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLN 30 13.06 +/- 0.67 0.001% * 0.0093% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLN 30 17.15 +/- 1.70 0.000% * 0.0259% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLN 30 20.61 +/- 1.21 0.000% * 0.0491% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLN 30 21.39 +/- 1.04 0.000% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 GLN 30 26.49 +/- 1.01 0.000% * 0.1184% (0.22 10.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLN 30 25.21 +/- 1.67 0.000% * 0.0461% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 222 (1.89, 2.73, 33.78 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.06, residual support = 162.4: * O T HB3 GLN 30 - HG2 GLN 30 2.53 +/- 0.24 98.779% * 99.4599% (1.00 10.00 6.06 162.43) = 100.000% kept QB LYS+ 33 - HG2 GLN 30 5.87 +/- 0.67 1.208% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 GLN 30 16.07 +/- 0.37 0.002% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG2 GLN 30 17.77 +/- 4.00 0.006% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 GLN 30 15.71 +/- 0.88 0.002% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 GLN 30 15.95 +/- 0.80 0.002% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 GLN 30 21.44 +/- 1.52 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 GLN 30 22.01 +/- 0.94 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 GLN 30 22.51 +/- 1.39 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 GLN 30 20.64 +/- 1.93 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 GLN 30 19.19 +/- 0.91 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 GLN 30 24.73 +/- 1.73 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 223 (2.73, 2.73, 33.78 ppm): 1 diagonal assignment: * HG2 GLN 30 - HG2 GLN 30 (1.00) kept Peak 224 (3.61, 3.61, 58.19 ppm): 1 diagonal assignment: * HA LEU 31 - HA LEU 31 (1.00) kept Peak 225 (1.33, 3.61, 58.19 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 233.1: * O T HB2 LEU 31 - HA LEU 31 3.01 +/- 0.01 99.530% * 99.2507% (1.00 10.00 6.00 233.10) = 100.000% kept HG LEU 98 - HA LEU 31 8.27 +/- 0.79 0.281% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 31 10.27 +/- 0.51 0.067% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 31 10.09 +/- 0.42 0.073% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 31 13.72 +/- 0.50 0.012% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LEU 31 13.60 +/- 0.89 0.013% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LEU 31 15.10 +/- 0.60 0.006% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 31 14.11 +/- 0.35 0.010% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 31 15.96 +/- 0.38 0.005% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 31 18.49 +/- 1.34 0.002% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 31 19.89 +/- 0.85 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 31 25.40 +/- 0.41 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.17 A, kept. Peak 226 (1.12, 3.61, 58.19 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 233.1: * O T HB3 LEU 31 - HA LEU 31 2.45 +/- 0.08 99.976% * 99.6763% (1.00 10.00 6.00 233.10) = 100.000% kept QG1 VAL 24 - HA LEU 31 10.91 +/- 0.52 0.015% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA LEU 31 12.81 +/- 0.38 0.005% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA LEU 31 17.26 +/- 0.76 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HA LEU 31 15.50 +/- 0.36 0.002% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA LEU 31 16.31 +/- 0.36 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA LEU 31 19.15 +/- 1.36 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA LEU 31 25.90 +/- 0.95 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 227 (0.79, 3.61, 58.19 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 5.97, residual support = 233.1: * O T HG LEU 31 - HA LEU 31 3.26 +/- 0.48 72.040% * 99.6594% (0.80 10.00 5.98 233.10) = 99.986% kept QG1 VAL 41 - HA LEU 31 4.02 +/- 0.26 25.916% * 0.0310% (0.25 1.00 0.02 0.02) = 0.011% QD2 LEU 73 - HA LEU 31 6.31 +/- 0.50 2.039% * 0.1149% (0.92 1.00 0.02 1.30) = 0.003% QD1 ILE 56 - HA LEU 31 18.20 +/- 0.52 0.003% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA LEU 31 18.62 +/- 1.00 0.003% * 0.0705% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.17 A, kept. Peak 228 (0.00, 3.61, 58.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.81, residual support = 233.1: * T QD1 LEU 31 - HA LEU 31 3.61 +/- 0.11 100.000% *100.0000% (1.00 10.00 4.81 233.10) = 100.000% kept Distance limit 3.27 A violated in 0 structures by 0.34 A, kept. Peak 229 (0.07, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.7, residual support = 233.1: * T QD2 LEU 31 - HA LEU 31 2.11 +/- 0.58 99.678% * 99.6345% (1.00 10.00 5.70 233.10) = 99.999% kept T QG2 VAL 43 - HA LEU 31 7.11 +/- 0.53 0.262% * 0.2484% (0.25 10.00 0.02 0.02) = 0.001% QG2 VAL 83 - HA LEU 31 9.13 +/- 0.55 0.049% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HA LEU 31 11.66 +/- 0.35 0.011% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 1 structures by 0.09 A, kept. Peak 230 (3.61, 1.33, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.0, residual support = 233.1: * O T HA LEU 31 - HB2 LEU 31 3.01 +/- 0.01 100.000% *100.0000% (1.00 10.00 6.00 233.10) = 100.000% kept Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 231 (1.33, 1.33, 40.94 ppm): 1 diagonal assignment: * HB2 LEU 31 - HB2 LEU 31 (1.00) kept Peak 232 (1.12, 1.33, 40.94 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 233.1: * O T HB3 LEU 31 - HB2 LEU 31 1.75 +/- 0.00 99.994% * 99.6763% (1.00 10.00 6.00 233.10) = 100.000% kept QG1 VAL 24 - HB2 LEU 31 9.32 +/- 0.59 0.005% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 LEU 31 13.48 +/- 0.40 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 LEU 31 19.47 +/- 0.71 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 LEU 31 16.65 +/- 0.32 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HB2 LEU 31 17.32 +/- 0.40 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB2 LEU 31 21.07 +/- 1.28 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 LEU 31 27.69 +/- 0.95 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 233 (0.79, 1.33, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.04, residual support = 233.1: * O T HG LEU 31 - HB2 LEU 31 2.45 +/- 0.28 99.008% * 99.6594% (0.80 10.00 6.04 233.10) = 100.000% kept QG1 VAL 41 - HB2 LEU 31 5.53 +/- 0.30 0.860% * 0.0310% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 73 - HB2 LEU 31 7.82 +/- 0.48 0.131% * 0.1149% (0.92 1.00 0.02 1.30) = 0.000% QD1 ILE 56 - HB2 LEU 31 19.39 +/- 0.65 0.001% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB2 LEU 31 20.39 +/- 0.91 0.000% * 0.0705% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 234 (0.00, 1.33, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.87, residual support = 233.1: * O T QD1 LEU 31 - HB2 LEU 31 2.63 +/- 0.09 100.000% *100.0000% (1.00 10.00 4.87 233.10) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 235 (0.07, 1.33, 40.94 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 233.1: * O T QD2 LEU 31 - HB2 LEU 31 2.95 +/- 0.40 99.122% * 99.6345% (1.00 10.00 5.76 233.10) = 99.998% kept T QG2 VAL 43 - HB2 LEU 31 7.37 +/- 0.61 0.549% * 0.2484% (0.25 10.00 0.02 0.02) = 0.001% QG2 VAL 83 - HB2 LEU 31 8.22 +/- 0.65 0.293% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HB2 LEU 31 11.51 +/- 0.35 0.036% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 236 (3.61, 1.12, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.0, residual support = 233.1: * O T HA LEU 31 - HB3 LEU 31 2.45 +/- 0.08 100.000% *100.0000% (1.00 10.00 6.00 233.10) = 100.000% kept Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 237 (1.33, 1.12, 40.94 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 233.1: * O T HB2 LEU 31 - HB3 LEU 31 1.75 +/- 0.00 99.975% * 99.2507% (1.00 10.00 6.00 233.10) = 100.000% kept HG LEU 98 - HB3 LEU 31 7.69 +/- 0.93 0.019% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 31 10.50 +/- 0.61 0.002% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 31 10.52 +/- 0.53 0.002% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 31 13.48 +/- 0.52 0.000% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LEU 31 14.54 +/- 0.92 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 31 13.53 +/- 0.38 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LEU 31 16.57 +/- 0.67 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 31 14.90 +/- 0.44 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 31 19.47 +/- 1.36 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 31 20.32 +/- 0.94 0.000% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 31 25.37 +/- 0.50 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 238 (1.12, 1.12, 40.94 ppm): 1 diagonal assignment: * HB3 LEU 31 - HB3 LEU 31 (1.00) kept Peak 239 (0.79, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 6.03, residual support = 233.1: * O T HG LEU 31 - HB3 LEU 31 2.92 +/- 0.13 86.562% * 98.0242% (0.80 10.00 6.03 233.10) = 99.991% kept QG1 VAL 41 - HB3 LEU 31 4.12 +/- 0.38 13.113% * 0.0305% (0.25 1.00 0.02 0.02) = 0.005% T QD2 LEU 73 - HB3 LEU 31 7.68 +/- 0.54 0.323% * 1.1301% (0.92 10.00 0.02 1.30) = 0.004% T HG3 LYS+ 121 - HB3 LEU 31 18.84 +/- 0.98 0.001% * 0.6931% (0.57 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LEU 31 18.79 +/- 0.56 0.001% * 0.1221% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 240 (0.00, 1.12, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.87, residual support = 233.1: * O T QD1 LEU 31 - HB3 LEU 31 2.12 +/- 0.10 100.000% *100.0000% (1.00 10.00 4.87 233.10) = 100.000% kept Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 241 (0.07, 1.12, 40.94 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 233.1: * O T QD2 LEU 31 - HB3 LEU 31 2.76 +/- 0.22 99.468% * 99.6345% (1.00 10.00 5.76 233.10) = 99.999% kept T QG2 VAL 43 - HB3 LEU 31 7.31 +/- 0.68 0.368% * 0.2484% (0.25 10.00 0.02 0.02) = 0.001% QG2 VAL 83 - HB3 LEU 31 8.53 +/- 0.67 0.140% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HB3 LEU 31 11.25 +/- 0.42 0.024% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.01 A, kept. Peak 242 (3.61, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.98, residual support = 233.1: * O T HA LEU 31 - HG LEU 31 3.26 +/- 0.48 100.000% *100.0000% (0.80 10.00 5.98 233.10) = 100.000% kept Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 243 (1.33, 0.79, 27.16 ppm): 12 chemical-shift based assignments, quality = 0.801, support = 6.04, residual support = 233.1: * O T HB2 LEU 31 - HG LEU 31 2.45 +/- 0.28 99.768% * 99.2507% (0.80 10.00 6.04 233.10) = 100.000% kept HG LEU 98 - HG LEU 31 7.94 +/- 0.84 0.174% * 0.0522% (0.42 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 31 10.94 +/- 0.72 0.013% * 0.0958% (0.77 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 31 12.34 +/- 0.81 0.011% * 0.0829% (0.67 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 31 12.92 +/- 0.87 0.009% * 0.0721% (0.58 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG LEU 31 12.71 +/- 0.93 0.008% * 0.0795% (0.64 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 31 11.79 +/- 0.42 0.009% * 0.0408% (0.33 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG LEU 31 15.76 +/- 0.92 0.002% * 0.0890% (0.72 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 31 14.04 +/- 0.28 0.003% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 31 20.18 +/- 1.50 0.001% * 0.0642% (0.52 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 31 18.58 +/- 1.00 0.001% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 31 24.40 +/- 0.66 0.000% * 0.0984% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 244 (1.12, 0.79, 27.16 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 6.03, residual support = 233.1: * O T HB3 LEU 31 - HG LEU 31 2.92 +/- 0.13 99.761% * 99.4283% (0.80 10.00 6.03 233.10) = 100.000% kept QG1 VAL 24 - HG LEU 31 8.40 +/- 0.60 0.204% * 0.0446% (0.36 1.00 0.02 0.02) = 0.000% QB ALA 20 - HG LEU 31 11.98 +/- 0.41 0.022% * 0.0643% (0.52 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HG LEU 31 20.16 +/- 1.27 0.001% * 0.2764% (0.22 10.00 0.02 0.02) = 0.000% HG13 ILE 119 - HG LEU 31 17.89 +/- 1.04 0.002% * 0.0992% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HG LEU 31 15.26 +/- 0.53 0.005% * 0.0174% (0.14 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG LEU 31 15.76 +/- 0.50 0.004% * 0.0135% (0.11 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HG LEU 31 25.80 +/- 0.99 0.000% * 0.0563% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 245 (0.79, 0.79, 27.16 ppm): 1 diagonal assignment: * HG LEU 31 - HG LEU 31 (0.64) kept Peak 246 (0.00, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.01, residual support = 233.1: * O T QD1 LEU 31 - HG LEU 31 2.11 +/- 0.02 100.000% *100.0000% (0.80 10.00 5.01 233.10) = 100.000% kept Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 247 (0.07, 0.79, 27.16 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.91, residual support = 233.1: * O T QD2 LEU 31 - HG LEU 31 2.10 +/- 0.02 99.512% * 99.6345% (0.80 10.00 5.91 233.10) = 99.999% kept T QG2 VAL 43 - HG LEU 31 5.56 +/- 0.65 0.368% * 0.2484% (0.20 10.00 0.02 0.02) = 0.001% QG2 VAL 83 - HG LEU 31 6.75 +/- 0.71 0.111% * 0.0723% (0.58 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - HG LEU 31 9.90 +/- 0.34 0.009% * 0.0447% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 248 (3.61, 0.00, 23.44 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.81, residual support = 233.1: * T HA LEU 31 - QD1 LEU 31 3.61 +/- 0.11 100.000% *100.0000% (1.00 10.00 4.81 233.10) = 100.000% kept Distance limit 3.67 A violated in 0 structures by 0.02 A, kept. Peak 249 (1.33, 0.00, 23.44 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 233.1: * O T HB2 LEU 31 - QD1 LEU 31 2.63 +/- 0.09 96.641% * 99.2507% (1.00 10.00 4.87 233.10) = 99.998% kept HG LEU 98 - QD1 LEU 31 5.20 +/- 0.83 3.128% * 0.0522% (0.53 1.00 0.02 0.02) = 0.002% HB3 LEU 80 - QD1 LEU 31 9.38 +/- 0.54 0.050% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 31 9.45 +/- 0.60 0.050% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 31 9.40 +/- 0.35 0.048% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 31 10.74 +/- 0.83 0.024% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 31 10.63 +/- 0.57 0.024% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 31 10.60 +/- 0.31 0.023% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD1 LEU 31 13.25 +/- 0.76 0.007% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 31 16.53 +/- 1.14 0.002% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 31 15.18 +/- 0.87 0.003% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 31 19.41 +/- 0.53 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 250 (1.12, 0.00, 23.44 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 233.1: * O T HB3 LEU 31 - QD1 LEU 31 2.12 +/- 0.10 99.908% * 99.6763% (1.00 10.00 4.87 233.10) = 100.000% kept QG1 VAL 24 - QD1 LEU 31 7.28 +/- 0.56 0.079% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD1 LEU 31 11.00 +/- 0.35 0.005% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD1 LEU 31 14.63 +/- 0.65 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QD1 LEU 31 11.98 +/- 0.41 0.003% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD1 LEU 31 12.52 +/- 0.50 0.002% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 LEU 31 15.84 +/- 1.14 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD1 LEU 31 21.16 +/- 0.93 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 251 (0.79, 0.00, 23.44 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 5.01, residual support = 233.1: * O T HG LEU 31 - QD1 LEU 31 2.11 +/- 0.02 96.225% * 99.6594% (0.80 10.00 5.01 233.10) = 99.999% kept QG1 VAL 41 - QD1 LEU 31 3.88 +/- 0.58 3.545% * 0.0310% (0.25 1.00 0.02 0.02) = 0.001% QD2 LEU 73 - QD1 LEU 31 6.03 +/- 0.64 0.228% * 0.1149% (0.92 1.00 0.02 1.30) = 0.000% QD1 ILE 56 - QD1 LEU 31 14.46 +/- 0.66 0.001% * 0.1242% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD1 LEU 31 15.14 +/- 0.90 0.001% * 0.0705% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 252 (0.00, 0.00, 23.44 ppm): 1 diagonal assignment: * QD1 LEU 31 - QD1 LEU 31 (1.00) kept Peak 253 (0.07, 0.00, 23.44 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.62, residual support = 233.1: * O T QD2 LEU 31 - QD1 LEU 31 2.03 +/- 0.06 98.391% * 99.6345% (1.00 10.00 4.62 233.10) = 99.997% kept T QG2 VAL 43 - QD1 LEU 31 4.53 +/- 0.71 1.127% * 0.2484% (0.25 10.00 0.02 0.02) = 0.003% QG2 VAL 83 - QD1 LEU 31 5.24 +/- 0.60 0.443% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 89 - QD1 LEU 31 7.54 +/- 0.36 0.039% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 254 (3.61, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.7, residual support = 233.1: * T HA LEU 31 - QD2 LEU 31 2.11 +/- 0.58 99.737% * 99.9324% (1.00 10.00 5.70 233.10) = 100.000% kept T HA LEU 31 - QG2 VAL 43 7.11 +/- 0.53 0.263% * 0.0676% (0.07 10.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 1 structures by 0.07 A, kept. Peak 255 (1.33, 0.07, 21.81 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 233.1: * O T HB2 LEU 31 - QD2 LEU 31 2.95 +/- 0.40 88.126% * 98.7715% (1.00 10.00 5.76 233.10) = 99.996% kept HG LEU 98 - QD2 LEU 31 5.85 +/- 0.98 3.311% * 0.0520% (0.53 1.00 0.02 0.02) = 0.002% T HB2 LEU 31 - QG2 VAL 43 7.37 +/- 0.61 0.477% * 0.0668% (0.07 10.00 0.02 0.02) = 0.000% T QB ALA 84 - QD2 LEU 31 9.83 +/- 0.41 0.075% * 0.4061% (0.41 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QG2 VAL 43 5.38 +/- 0.48 3.297% * 0.0054% (0.05 1.00 0.02 15.35) = 0.000% HG2 LYS+ 99 - QD2 LEU 31 9.49 +/- 0.90 0.127% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD2 LEU 31 9.24 +/- 0.61 0.108% * 0.0953% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD2 LEU 31 9.62 +/- 0.80 0.109% * 0.0791% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QG2 VAL 43 6.19 +/- 0.44 1.292% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 98 - QG2 VAL 43 6.20 +/- 0.82 1.586% * 0.0035% (0.04 1.00 0.02 0.13) = 0.000% HG2 LYS+ 38 - QD2 LEU 31 10.42 +/- 0.53 0.062% * 0.0717% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 84 - QG2 VAL 43 6.43 +/- 0.32 1.028% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD2 LEU 31 11.87 +/- 0.75 0.029% * 0.0886% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 31 11.67 +/- 0.36 0.028% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QG2 VAL 43 9.88 +/- 0.45 0.078% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 43 9.03 +/- 0.35 0.132% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 31 15.84 +/- 1.02 0.005% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 31 14.65 +/- 0.72 0.008% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QG2 VAL 43 9.82 +/- 0.64 0.085% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 31 19.49 +/- 0.45 0.001% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 VAL 43 12.16 +/- 0.43 0.022% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QG2 VAL 43 15.50 +/- 0.45 0.005% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 VAL 43 14.83 +/- 0.51 0.007% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 124 - QG2 VAL 43 16.20 +/- 0.78 0.004% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.03 A, kept. Peak 256 (1.12, 0.07, 21.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 233.1: * O T HB3 LEU 31 - QD2 LEU 31 2.76 +/- 0.22 97.395% * 99.5873% (1.00 10.00 5.76 233.10) = 99.999% kept QG1 VAL 24 - QD2 LEU 31 7.58 +/- 0.89 0.599% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% T HB3 LEU 31 - QG2 VAL 43 7.31 +/- 0.68 0.357% * 0.0674% (0.07 10.00 0.02 0.02) = 0.000% QB ALA 20 - QD2 LEU 31 9.52 +/- 0.37 0.066% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 VAL 43 6.79 +/- 0.99 1.093% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 20 - QG2 VAL 43 7.47 +/- 0.43 0.280% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 31 13.66 +/- 0.86 0.007% * 0.0994% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QD2 LEU 31 11.87 +/- 0.51 0.016% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD2 LEU 31 12.31 +/- 0.47 0.013% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QG2 VAL 43 11.63 +/- 0.83 0.020% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD2 LEU 31 15.73 +/- 1.39 0.003% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QG2 VAL 43 9.45 +/- 0.32 0.067% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 VAL 43 9.21 +/- 0.25 0.077% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD2 LEU 31 20.36 +/- 1.02 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG2 VAL 43 16.83 +/- 0.64 0.002% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 VAL 43 15.17 +/- 0.82 0.004% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 257 (0.79, 0.07, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.8, support = 5.9, residual support = 232.9: * O T HG LEU 31 - QD2 LEU 31 2.10 +/- 0.02 73.113% * 99.2878% (0.80 10.00 5.91 233.10) = 99.907% kept QD2 LEU 73 - QG2 VAL 43 3.59 +/- 1.49 22.265% * 0.2905% (0.06 1.00 0.75 8.25) = 0.089% QD2 LEU 73 - QD2 LEU 31 4.37 +/- 0.55 1.268% * 0.1145% (0.92 1.00 0.02 1.30) = 0.002% QG1 VAL 41 - QD2 LEU 31 3.90 +/- 0.75 2.991% * 0.0309% (0.25 1.00 0.02 0.02) = 0.001% T HG LEU 31 - QG2 VAL 43 5.56 +/- 0.65 0.283% * 0.0672% (0.05 10.00 0.02 0.02) = 0.000% QG1 VAL 41 - QG2 VAL 43 6.71 +/- 0.31 0.072% * 0.0021% (0.02 1.00 0.02 1.44) = 0.000% QD1 ILE 56 - QD2 LEU 31 13.89 +/- 0.55 0.001% * 0.1237% (1.00 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 10.51 +/- 0.49 0.005% * 0.0084% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD2 LEU 31 15.16 +/- 1.09 0.001% * 0.0702% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QG2 VAL 43 14.45 +/- 0.71 0.001% * 0.0048% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 258 (0.00, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.62, residual support = 233.1: * O T QD1 LEU 31 - QD2 LEU 31 2.03 +/- 0.06 98.866% * 99.9324% (1.00 10.00 4.62 233.10) = 99.999% kept T QD1 LEU 31 - QG2 VAL 43 4.53 +/- 0.71 1.134% * 0.0676% (0.07 10.00 0.02 0.02) = 0.001% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 259 (0.07, 0.07, 21.81 ppm): 2 diagonal assignments: * QD2 LEU 31 - QD2 LEU 31 (1.00) kept QG2 VAL 43 - QG2 VAL 43 (0.02) kept Peak 260 (4.00, 4.00, 59.42 ppm): 3 diagonal assignments: HA LYS+ 33 - HA LYS+ 33 (0.54) kept * HA GLN 32 - HA GLN 32 (0.47) kept HA GLU- 29 - HA GLU- 29 (0.40) kept Peak 261 (2.11, 4.00, 59.42 ppm): 21 chemical-shift based assignments, quality = 0.666, support = 2.82, residual support = 37.4: * O T QB GLN 32 - HA GLN 32 2.39 +/- 0.10 71.278% * 42.8303% (0.69 10.00 2.96 42.26) = 87.399% kept T QB GLN 32 - HA GLU- 29 2.89 +/- 0.26 25.934% * 12.3107% (0.45 10.00 0.88 0.43) = 9.140% kept T QB GLN 32 - HA LYS+ 33 4.18 +/- 0.24 2.743% * 44.0753% (0.71 10.00 4.57 12.68) = 3.461% kept HG3 GLU- 100 - HA GLN 32 10.35 +/- 0.94 0.013% * 0.0343% (0.55 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA LYS+ 33 10.73 +/- 1.08 0.011% * 0.0353% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA GLU- 29 10.26 +/- 0.45 0.011% * 0.0276% (0.44 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA GLN 32 14.05 +/- 0.36 0.002% * 0.0425% (0.68 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA LYS+ 33 15.84 +/- 0.78 0.001% * 0.0407% (0.65 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 29 15.10 +/- 0.88 0.001% * 0.0223% (0.36 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA LYS+ 33 16.81 +/- 0.29 0.001% * 0.0437% (0.70 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA LYS+ 33 13.85 +/- 2.03 0.003% * 0.0068% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLN 32 19.13 +/- 0.55 0.000% * 0.0395% (0.63 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLU- 29 15.33 +/- 1.53 0.001% * 0.0043% (0.07 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 29 20.59 +/- 0.90 0.000% * 0.0257% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLN 32 17.32 +/- 1.85 0.001% * 0.0066% (0.11 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA LYS+ 33 27.06 +/- 0.59 0.000% * 0.0872% (0.14 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLN 32 27.84 +/- 0.66 0.000% * 0.0848% (0.14 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLN 32 29.03 +/- 0.87 0.000% * 0.0848% (0.14 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLU- 29 27.36 +/- 0.92 0.000% * 0.0552% (0.09 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLU- 29 27.53 +/- 0.57 0.000% * 0.0552% (0.09 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HA LYS+ 33 29.96 +/- 0.96 0.000% * 0.0872% (0.14 10.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 262 (2.39, 4.00, 59.42 ppm): 21 chemical-shift based assignments, quality = 0.677, support = 3.09, residual support = 37.2: * O T QG GLN 32 - HA GLN 32 2.43 +/- 0.20 77.249% * 42.0789% (0.69 10.00 3.07 42.26) = 85.057% kept T QG GLN 32 - HA LYS+ 33 4.28 +/- 0.89 8.668% * 43.3021% (0.71 10.00 4.35 12.68) = 9.821% kept T QG GLN 32 - HA GLU- 29 4.25 +/- 1.07 14.039% * 13.9409% (0.45 10.00 1.02 0.43) = 5.121% kept T HB2 GLU- 100 - HA GLN 32 10.08 +/- 1.22 0.025% * 0.1170% (0.19 10.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA LYS+ 33 11.32 +/- 1.38 0.013% * 0.1204% (0.20 10.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLU- 29 15.01 +/- 1.15 0.002% * 0.0761% (0.12 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 29 14.21 +/- 0.82 0.002% * 0.0238% (0.39 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 32 17.95 +/- 0.76 0.001% * 0.0365% (0.60 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 33 19.26 +/- 0.81 0.000% * 0.0376% (0.61 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 21.83 +/- 0.46 0.000% * 0.0255% (0.42 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 22.56 +/- 0.37 0.000% * 0.0263% (0.43 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 18.30 +/- 0.33 0.000% * 0.0061% (0.10 1.00 0.02 0.02) = 0.000% T HB2 GLN 116 - HA LYS+ 33 28.56 +/- 0.58 0.000% * 0.0857% (0.14 10.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 20.08 +/- 0.45 0.000% * 0.0094% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 22.60 +/- 0.40 0.000% * 0.0166% (0.27 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 21.56 +/- 0.44 0.000% * 0.0096% (0.16 1.00 0.02 0.02) = 0.000% T HB2 GLN 116 - HA GLU- 29 29.87 +/- 0.57 0.000% * 0.0542% (0.09 10.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 25.37 +/- 0.81 0.000% * 0.0096% (0.16 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 25.79 +/- 0.82 0.000% * 0.0094% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 25.88 +/- 0.71 0.000% * 0.0061% (0.10 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLN 32 28.83 +/- 0.56 0.000% * 0.0083% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 263 (4.00, 2.11, 27.95 ppm): 10 chemical-shift based assignments, quality = 0.725, support = 2.66, residual support = 34.2: * O T HA GLN 32 - QB GLN 32 2.39 +/- 0.10 71.305% * 36.9997% (0.69 10.00 2.96 42.26) = 79.833% kept T HA GLU- 29 - QB GLN 32 2.89 +/- 0.26 25.944% * 21.3347% (0.90 10.00 0.88 0.43) = 16.749% kept T HA LYS+ 33 - QB GLN 32 4.18 +/- 0.24 2.744% * 41.1646% (0.76 10.00 4.57 12.68) = 3.418% kept HA VAL 70 - QB GLN 32 12.54 +/- 0.38 0.003% * 0.0241% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB GLN 32 14.52 +/- 0.54 0.001% * 0.0497% (0.92 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QB GLN 32 15.26 +/- 0.97 0.001% * 0.0520% (0.97 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB GLN 32 26.04 +/- 0.51 0.000% * 0.2622% (0.49 10.00 0.02 0.02) = 0.000% HA ALA 88 - QB GLN 32 19.87 +/- 0.52 0.000% * 0.0391% (0.73 1.00 0.02 0.02) = 0.000% HA SER 48 - QB GLN 32 23.23 +/- 0.70 0.000% * 0.0497% (0.92 1.00 0.02 0.02) = 0.000% HA GLN 116 - QB GLN 32 24.51 +/- 0.49 0.000% * 0.0241% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 264 (2.11, 2.11, 27.95 ppm): 1 diagonal assignment: * QB GLN 32 - QB GLN 32 (1.00) kept Peak 265 (2.39, 2.11, 27.95 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.15, residual support = 42.3: * O T QG GLN 32 - QB GLN 32 2.11 +/- 0.02 99.993% * 99.7611% (1.00 10.00 3.15 42.26) = 100.000% kept HB2 GLU- 100 - QB GLN 32 11.26 +/- 1.10 0.005% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QB GLN 32 15.05 +/- 0.71 0.001% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - QB GLN 32 20.49 +/- 0.42 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLN 32 17.96 +/- 0.44 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLN 32 23.57 +/- 0.68 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - QB GLN 32 26.74 +/- 0.47 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 266 (4.00, 2.39, 33.78 ppm): 10 chemical-shift based assignments, quality = 0.715, support = 3.0, residual support = 35.2: * O T HA GLN 32 - QG GLN 32 2.43 +/- 0.20 77.279% * 35.8393% (0.69 10.00 3.07 42.26) = 80.281% kept T HA LYS+ 33 - QG GLN 32 4.28 +/- 0.89 8.673% * 39.8735% (0.76 10.00 4.35 12.68) = 10.024% kept T HA GLU- 29 - QG GLN 32 4.25 +/- 1.07 14.041% * 23.8200% (0.90 10.00 1.02 0.43) = 9.695% kept HA VAL 70 - QG GLN 32 12.98 +/- 0.39 0.004% * 0.0234% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 18 - QG GLN 32 15.63 +/- 0.72 0.001% * 0.0482% (0.92 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QG GLN 32 16.26 +/- 1.68 0.001% * 0.0504% (0.97 1.00 0.02 0.02) = 0.000% T HA GLN 116 - QG GLN 32 25.24 +/- 0.69 0.000% * 0.2339% (0.45 10.00 0.02 0.02) = 0.000% HA ALA 88 - QG GLN 32 20.70 +/- 1.18 0.000% * 0.0379% (0.73 1.00 0.02 0.02) = 0.000% HA SER 48 - QG GLN 32 24.55 +/- 0.98 0.000% * 0.0482% (0.92 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG GLN 32 27.27 +/- 1.01 0.000% * 0.0254% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 267 (2.11, 2.39, 33.78 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.15, residual support = 42.3: * O T QB GLN 32 - QG GLN 32 2.11 +/- 0.02 99.991% * 99.6746% (1.00 10.00 3.15 42.26) = 100.000% kept HG3 GLU- 100 - QG GLN 32 11.08 +/- 0.90 0.006% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 24 - QG GLN 32 12.78 +/- 1.13 0.002% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLN 32 17.98 +/- 0.75 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QG GLN 32 15.06 +/- 1.49 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLN 32 26.24 +/- 0.73 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLN 32 27.17 +/- 1.24 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 268 (2.39, 2.39, 33.78 ppm): 1 diagonal assignment: * QG GLN 32 - QG GLN 32 (1.00) kept Peak 269 (4.01, 4.01, 59.34 ppm): 3 diagonal assignments: * HA LYS+ 33 - HA LYS+ 33 (1.00) kept HA GLU- 29 - HA GLU- 29 (0.27) kept HA GLN 32 - HA GLN 32 (0.07) kept Peak 270 (1.86, 4.01, 59.34 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 6.35, residual support = 158.9: * O T QB LYS+ 33 - HA LYS+ 33 2.20 +/- 0.04 98.873% * 96.5845% (1.00 10.00 6.35 158.87) = 99.998% kept T QB LYS+ 33 - HA GLN 32 5.33 +/- 0.20 0.493% * 0.2484% (0.26 10.00 0.02 12.68) = 0.001% T QB LYS+ 33 - HA GLU- 29 6.16 +/- 0.53 0.229% * 0.2697% (0.28 10.00 0.02 0.02) = 0.001% HB3 GLN 30 - HA GLU- 29 5.91 +/- 0.22 0.273% * 0.0067% (0.07 1.00 0.02 24.87) = 0.000% HB3 GLN 30 - HA LYS+ 33 7.94 +/- 0.20 0.045% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 33 9.69 +/- 0.11 0.014% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 32 7.61 +/- 0.12 0.059% * 0.0062% (0.06 1.00 0.02 1.72) = 0.000% T QB LYS+ 81 - HA GLU- 29 16.84 +/- 0.42 0.001% * 0.2602% (0.27 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LYS+ 33 22.03 +/- 0.45 0.000% * 0.9321% (0.97 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLN 32 10.71 +/- 0.17 0.007% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 33 16.55 +/- 0.45 0.001% * 0.0892% (0.92 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA GLN 32 19.54 +/- 0.42 0.000% * 0.2397% (0.25 10.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 33 18.32 +/- 0.36 0.000% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 33 18.55 +/- 0.36 0.000% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 32 15.65 +/- 0.45 0.001% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 33 20.02 +/- 0.46 0.000% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 32 16.89 +/- 0.45 0.000% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLU- 29 15.56 +/- 0.23 0.001% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 29 17.96 +/- 0.32 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 29 18.33 +/- 0.39 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 32 19.21 +/- 0.52 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 32 19.68 +/- 0.60 0.000% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 29 21.57 +/- 0.48 0.000% * 0.0264% (0.27 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 33 26.90 +/- 1.43 0.000% * 0.0957% (0.99 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 29 21.45 +/- 0.51 0.000% * 0.0249% (0.26 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 33 31.55 +/- 0.55 0.000% * 0.2408% (0.25 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 29 22.74 +/- 1.78 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 33 23.03 +/- 1.38 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 33 26.94 +/- 0.76 0.000% * 0.0547% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 32 24.29 +/- 1.45 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLU- 29 29.35 +/- 0.49 0.000% * 0.0672% (0.07 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 33 31.28 +/- 1.24 0.000% * 0.0932% (0.97 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLN 32 30.73 +/- 0.59 0.000% * 0.0619% (0.06 10.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 29 26.01 +/- 0.99 0.000% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 32 26.67 +/- 0.88 0.000% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 29 29.80 +/- 1.34 0.000% * 0.0260% (0.27 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA GLN 32 24.42 +/- 1.29 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 33 28.95 +/- 0.69 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 32 31.49 +/- 1.11 0.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA GLU- 29 26.47 +/- 1.27 0.000% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 29 26.23 +/- 0.74 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 32 27.54 +/- 0.65 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 272 (1.38, 4.01, 59.34 ppm): 45 chemical-shift based assignments, quality = 1.0, support = 6.15, residual support = 158.8: * O T HG3 LYS+ 33 - HA LYS+ 33 3.08 +/- 0.19 93.920% * 94.7097% (1.00 10.00 6.15 158.87) = 99.984% kept T HG3 LYS+ 33 - HA GLU- 29 7.63 +/- 1.95 2.694% * 0.2644% (0.28 10.00 0.02 0.02) = 0.008% T HG3 LYS+ 33 - HA GLN 32 6.22 +/- 0.89 2.768% * 0.2436% (0.26 10.00 0.02 12.68) = 0.008% QB ALA 12 - HA LYS+ 33 13.13 +/- 2.97 0.112% * 0.0758% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 33 16.70 +/- 1.70 0.005% * 0.8959% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLN 32 14.10 +/- 1.66 0.014% * 0.2304% (0.24 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 33 12.44 +/- 0.65 0.026% * 0.0914% (0.97 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 33 11.32 +/- 0.35 0.041% * 0.0498% (0.53 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 33 13.06 +/- 0.39 0.018% * 0.0939% (0.99 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA GLN 32 9.58 +/- 0.44 0.116% * 0.0128% (0.14 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLU- 29 10.74 +/- 0.42 0.056% * 0.0255% (0.27 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 33 20.60 +/- 1.27 0.001% * 0.9387% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 33 20.77 +/- 0.40 0.001% * 0.7584% (0.80 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLU- 29 18.15 +/- 1.52 0.003% * 0.2501% (0.26 10.00 0.02 0.02) = 0.000% QB ALA 12 - HA GLU- 29 15.14 +/- 3.02 0.024% * 0.0212% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLN 32 12.83 +/- 0.47 0.020% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA GLU- 29 12.04 +/- 0.36 0.028% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLN 32 18.85 +/- 0.52 0.002% * 0.1950% (0.21 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA GLN 32 13.52 +/- 0.44 0.014% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA GLN 32 16.41 +/- 2.96 0.013% * 0.0195% (0.21 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA GLU- 29 14.53 +/- 0.43 0.009% * 0.0262% (0.28 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLU- 29 20.71 +/- 0.39 0.001% * 0.2117% (0.22 10.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 33 13.85 +/- 0.87 0.013% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLU- 29 22.78 +/- 1.03 0.001% * 0.2621% (0.28 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLN 32 23.11 +/- 1.08 0.001% * 0.2414% (0.25 10.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLN 32 11.91 +/- 0.95 0.035% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLU- 29 12.96 +/- 0.57 0.018% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 33 18.01 +/- 0.73 0.003% * 0.0263% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 29 13.93 +/- 0.83 0.013% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA GLU- 29 15.02 +/- 0.24 0.007% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLU- 29 15.73 +/- 0.48 0.006% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 33 18.88 +/- 0.32 0.002% * 0.0211% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 33 18.37 +/- 0.52 0.002% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LYS+ 33 22.47 +/- 2.60 0.001% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA GLN 32 16.74 +/- 0.35 0.004% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLN 32 16.07 +/- 0.62 0.005% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLN 32 18.31 +/- 0.59 0.002% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 33 25.20 +/- 0.83 0.000% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 33 31.54 +/- 0.64 0.000% * 0.0849% (0.90 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLN 32 22.23 +/- 2.41 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLU- 29 23.54 +/- 0.86 0.001% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLU- 29 24.91 +/- 2.21 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLN 32 24.50 +/- 0.87 0.000% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLU- 29 31.74 +/- 0.58 0.000% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLN 32 31.49 +/- 0.63 0.000% * 0.0218% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.03 A, kept. Peak 273 (1.63, 4.01, 59.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 158.9: * T QD LYS+ 33 - HA LYS+ 33 3.56 +/- 0.49 95.956% * 97.7340% (1.00 10.00 4.92 158.87) = 99.989% kept T QD LYS+ 33 - HA GLU- 29 7.25 +/- 1.24 2.353% * 0.2729% (0.28 10.00 0.02 0.02) = 0.007% T QD LYS+ 33 - HA GLN 32 7.05 +/- 0.70 1.658% * 0.2513% (0.26 10.00 0.02 12.68) = 0.004% HD2 LYS+ 74 - HA LYS+ 33 18.92 +/- 0.90 0.006% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 33 21.18 +/- 0.71 0.003% * 0.0848% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 33 32.79 +/- 0.34 0.000% * 0.8765% (0.90 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLU- 29 17.28 +/- 0.72 0.010% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 33 23.89 +/- 1.20 0.001% * 0.0977% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA GLU- 29 20.54 +/- 0.67 0.003% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLN 32 19.07 +/- 0.77 0.005% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLN 32 31.73 +/- 0.41 0.000% * 0.2254% (0.23 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA GLN 32 21.67 +/- 0.68 0.002% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLU- 29 32.31 +/- 0.44 0.000% * 0.2447% (0.25 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLN 32 25.34 +/- 1.23 0.001% * 0.0251% (0.26 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLU- 29 27.72 +/- 1.25 0.001% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LYS+ 33 31.87 +/- 1.32 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLU- 29 30.34 +/- 1.18 0.000% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLN 32 32.04 +/- 1.14 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.21 A, kept. Peak 274 (2.92, 4.01, 59.34 ppm): 24 chemical-shift based assignments, quality = 0.82, support = 5.16, residual support = 128.0: * T QE LYS+ 33 - HA LYS+ 33 3.63 +/- 0.87 31.676% * 71.2800% (1.00 10.00 5.59 158.87) = 77.807% kept T HB2 ASN 28 - HA GLU- 29 3.79 +/- 0.06 17.939% * 19.5065% (0.27 10.00 4.86 30.87) = 12.059% kept T HB2 ASN 35 - HA GLN 32 3.30 +/- 0.52 46.914% * 6.2529% (0.09 10.00 2.22 6.78) = 10.109% kept T HB2 ASN 35 - HA LYS+ 33 5.69 +/- 0.26 1.448% * 0.2431% (0.34 10.00 0.02 0.69) = 0.012% T QE LYS+ 33 - HA GLN 32 6.78 +/- 1.74 0.907% * 0.1833% (0.26 10.00 0.02 12.68) = 0.006% T QE LYS+ 33 - HA GLU- 29 7.64 +/- 2.10 0.486% * 0.1990% (0.28 10.00 0.02 0.02) = 0.003% T HB2 ASN 28 - HA GLN 32 7.17 +/- 0.29 0.417% * 0.1797% (0.25 10.00 0.02 0.02) = 0.003% T HB2 ASN 28 - HA LYS+ 33 10.33 +/- 0.21 0.045% * 0.6987% (0.98 10.00 0.02 0.02) = 0.001% T HB2 ASN 35 - HA GLU- 29 8.60 +/- 0.63 0.128% * 0.0679% (0.10 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 33 19.83 +/- 1.28 0.001% * 0.6393% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA LYS+ 33 12.24 +/- 0.54 0.018% * 0.0110% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLU- 29 21.51 +/- 1.20 0.001% * 0.1785% (0.25 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLU- 29 17.28 +/- 0.42 0.002% * 0.0443% (0.06 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 33 21.80 +/- 0.57 0.001% * 0.1587% (0.22 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 29 14.48 +/- 0.41 0.006% * 0.0137% (0.19 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLN 32 22.07 +/- 1.17 0.000% * 0.1644% (0.23 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 33 18.67 +/- 0.51 0.001% * 0.0490% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLN 32 15.30 +/- 0.53 0.004% * 0.0126% (0.18 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLN 32 20.80 +/- 0.54 0.001% * 0.0408% (0.06 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLN 32 15.32 +/- 0.71 0.005% * 0.0028% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 29 20.63 +/- 0.40 0.001% * 0.0129% (0.18 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 33 25.69 +/- 0.36 0.000% * 0.0461% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 29 18.00 +/- 0.65 0.002% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLN 32 24.32 +/- 0.36 0.000% * 0.0119% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 275 (4.01, 1.86, 32.27 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.35, residual support = 158.9: * O T HA LYS+ 33 - QB LYS+ 33 2.20 +/- 0.04 98.834% * 98.1731% (1.00 10.00 6.35 158.87) = 99.996% kept T HA GLU- 29 - QB LYS+ 33 6.16 +/- 0.53 0.229% * 0.9474% (0.97 10.00 0.02 0.02) = 0.002% T HA GLN 32 - QB LYS+ 33 5.33 +/- 0.20 0.493% * 0.2730% (0.28 10.00 0.02 12.68) = 0.001% HB2 SER 37 - QB LYS+ 33 5.69 +/- 0.51 0.409% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 70 - QB LYS+ 33 8.82 +/- 0.56 0.027% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 33 11.15 +/- 0.74 0.006% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QB LYS+ 33 17.90 +/- 1.06 0.000% * 0.0880% (0.90 1.00 0.02 0.02) = 0.000% HA GLN 116 - QB LYS+ 33 21.82 +/- 0.57 0.000% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB LYS+ 33 24.91 +/- 0.51 0.000% * 0.1515% (0.15 10.00 0.02 0.02) = 0.000% HA SER 48 - QB LYS+ 33 22.57 +/- 0.75 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 33 21.39 +/- 0.46 0.000% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 276 (1.86, 1.86, 32.27 ppm): 1 diagonal assignment: * QB LYS+ 33 - QB LYS+ 33 (1.00) kept Peak 278 (1.38, 1.86, 32.27 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.19, residual support = 158.9: * O T HG3 LYS+ 33 - QB LYS+ 33 2.49 +/- 0.07 99.757% * 96.3761% (1.00 10.00 6.19 158.87) = 100.000% kept T QB LEU 98 - QB LYS+ 33 9.87 +/- 0.39 0.026% * 0.5071% (0.53 10.00 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 33 10.58 +/- 2.53 0.126% * 0.0772% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 33 9.07 +/- 0.64 0.048% * 0.0930% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 33 10.26 +/- 0.44 0.021% * 0.0955% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QB LYS+ 33 15.56 +/- 1.50 0.002% * 0.9117% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 33 16.53 +/- 1.27 0.001% * 0.9552% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QB LYS+ 33 17.97 +/- 0.44 0.001% * 0.7717% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 98 - QB LYS+ 33 11.84 +/- 0.74 0.009% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 33 14.02 +/- 0.69 0.003% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 33 15.86 +/- 0.38 0.002% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 33 15.11 +/- 0.58 0.002% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 33 19.50 +/- 2.31 0.001% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 33 20.86 +/- 0.75 0.000% * 0.0240% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 33 26.68 +/- 0.63 0.000% * 0.0864% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 279 (1.63, 1.86, 32.27 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.06, residual support = 158.9: * O T QD LYS+ 33 - QB LYS+ 33 2.15 +/- 0.20 99.998% * 97.3258% (1.00 10.00 5.06 158.87) = 100.000% kept T HD2 LYS+ 74 - QB LYS+ 33 14.94 +/- 0.84 0.001% * 0.5510% (0.57 10.00 0.02 0.02) = 0.000% T HB3 LEU 123 - QB LYS+ 33 20.48 +/- 1.04 0.000% * 0.9733% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 57 - QB LYS+ 33 17.27 +/- 0.68 0.000% * 0.0844% (0.87 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 33 28.08 +/- 0.35 0.000% * 0.8728% (0.90 10.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - QB LYS+ 33 26.51 +/- 1.27 0.000% * 0.1926% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 280 (2.92, 1.86, 32.27 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 158.9: * T QE LYS+ 33 - QB LYS+ 33 2.90 +/- 0.59 98.519% * 98.6189% (1.00 10.00 5.63 158.87) = 99.999% kept HB2 ASN 35 - QB LYS+ 33 6.55 +/- 0.43 1.200% * 0.0336% (0.34 1.00 0.02 0.69) = 0.000% HB2 ASN 28 - QB LYS+ 33 8.87 +/- 0.45 0.193% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QB LYS+ 33 15.99 +/- 1.14 0.006% * 0.8844% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QB LYS+ 33 10.39 +/- 0.56 0.073% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 33 17.67 +/- 0.57 0.003% * 0.2196% (0.22 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 33 15.99 +/- 0.53 0.005% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 33 21.24 +/- 0.44 0.001% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 287 (4.01, 1.38, 25.23 ppm): 44 chemical-shift based assignments, quality = 1.0, support = 6.15, residual support = 158.8: * O T HA LYS+ 33 - HG3 LYS+ 33 3.08 +/- 0.19 84.947% * 93.2464% (1.00 10.00 6.15 158.87) = 99.958% kept T HA GLU- 29 - HG3 LYS+ 33 7.63 +/- 1.95 2.678% * 0.8999% (0.97 10.00 0.02 0.02) = 0.030% T HA GLN 32 - HG3 LYS+ 33 6.22 +/- 0.89 2.704% * 0.2593% (0.28 10.00 0.02 12.68) = 0.009% HB2 SER 37 - HG3 LYS+ 33 5.63 +/- 2.05 8.957% * 0.0208% (0.22 1.00 0.02 0.02) = 0.002% HA VAL 18 - HG3 LYS+ 65 7.92 +/- 1.13 0.408% * 0.0762% (0.82 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 33 9.27 +/- 1.48 0.152% * 0.0809% (0.87 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 102 16.70 +/- 1.70 0.004% * 0.4632% (0.50 10.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 33 12.69 +/- 0.92 0.021% * 0.0882% (0.95 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 102 14.10 +/- 1.66 0.013% * 0.1288% (0.14 10.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 65 12.64 +/- 0.94 0.023% * 0.0698% (0.75 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 102 18.15 +/- 1.52 0.002% * 0.4470% (0.48 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 65 20.60 +/- 1.27 0.001% * 0.8052% (0.86 10.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 65 14.30 +/- 1.05 0.010% * 0.0698% (0.75 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 106 13.44 +/- 0.25 0.013% * 0.0514% (0.55 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 106 20.77 +/- 0.40 0.001% * 0.5925% (0.64 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 106 20.71 +/- 0.39 0.001% * 0.5718% (0.61 10.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 12.14 +/- 0.82 0.025% * 0.0183% (0.20 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 65 22.78 +/- 1.03 0.001% * 0.7771% (0.83 10.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 106 15.10 +/- 0.44 0.006% * 0.0514% (0.55 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 18.85 +/- 0.52 0.002% * 0.1647% (0.18 10.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 102 15.28 +/- 1.50 0.007% * 0.0402% (0.43 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 106 18.05 +/- 0.54 0.002% * 0.0561% (0.60 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 33 20.51 +/- 2.07 0.002% * 0.0836% (0.90 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 23.11 +/- 1.08 0.001% * 0.2239% (0.24 10.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 19.69 +/- 0.50 0.001% * 0.0914% (0.10 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 106 18.53 +/- 1.04 0.002% * 0.0531% (0.57 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 20.56 +/- 1.39 0.001% * 0.0424% (0.45 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 102 16.88 +/- 1.74 0.004% * 0.0103% (0.11 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 65 18.59 +/- 1.51 0.002% * 0.0179% (0.19 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 102 20.93 +/- 1.36 0.001% * 0.0415% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 33 24.03 +/- 1.22 0.000% * 0.0809% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 18.21 +/- 1.21 0.002% * 0.0143% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 102 21.97 +/- 1.44 0.001% * 0.0438% (0.47 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 102 21.73 +/- 1.42 0.001% * 0.0402% (0.43 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 22.58 +/- 0.40 0.001% * 0.0312% (0.33 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 25.74 +/- 1.29 0.000% * 0.0491% (0.53 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 19.94 +/- 1.36 0.001% * 0.0124% (0.13 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 24.07 +/- 1.06 0.000% * 0.0288% (0.31 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 106 20.87 +/- 0.54 0.001% * 0.0132% (0.14 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 65 27.95 +/- 1.47 0.000% * 0.0722% (0.77 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 27.52 +/- 0.90 0.000% * 0.0249% (0.27 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 30.15 +/- 1.14 0.000% * 0.0244% (0.26 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 28.09 +/- 0.76 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 29.16 +/- 1.38 0.000% * 0.0071% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 288 (1.86, 1.38, 25.23 ppm): 56 chemical-shift based assignments, quality = 0.833, support = 6.09, residual support = 148.9: * O T QB LYS+ 33 - HG3 LYS+ 33 2.49 +/- 0.07 44.296% * 60.0127% (1.00 10.00 6.19 158.87) = 58.066% kept O T QB LYS+ 106 - HG3 LYS+ 106 2.41 +/- 0.05 53.215% * 36.0742% (0.60 10.00 5.94 135.17) = 41.932% kept HB ILE 103 - HG3 LYS+ 102 6.10 +/- 1.23 1.159% * 0.0282% (0.47 1.00 0.02 22.47) = 0.001% HB3 ASP- 105 - HG3 LYS+ 106 5.15 +/- 0.15 0.583% * 0.0374% (0.62 1.00 0.02 20.24) = 0.000% HB ILE 103 - HG3 LYS+ 106 5.43 +/- 0.39 0.450% * 0.0361% (0.60 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 33 6.74 +/- 1.22 0.231% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 102 11.33 +/- 1.24 0.007% * 0.2820% (0.47 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 65 10.01 +/- 1.42 0.015% * 0.0478% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 33 10.03 +/- 1.49 0.015% * 0.0247% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 65 16.53 +/- 1.27 0.001% * 0.5182% (0.86 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 102 15.56 +/- 1.50 0.001% * 0.2981% (0.50 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 33 17.55 +/- 0.47 0.000% * 0.5677% (0.95 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 102 11.76 +/- 1.46 0.007% * 0.0292% (0.49 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 65 18.29 +/- 0.82 0.000% * 0.4902% (0.82 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 106 17.97 +/- 0.44 0.000% * 0.3814% (0.64 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 102 11.84 +/- 1.76 0.006% * 0.0123% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 33 14.83 +/- 1.72 0.001% * 0.0554% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 106 14.97 +/- 0.58 0.001% * 0.0378% (0.63 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 12.92 +/- 0.95 0.003% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 65 17.10 +/- 1.73 0.001% * 0.0500% (0.83 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 65 15.66 +/- 1.04 0.001% * 0.0293% (0.49 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 106 14.84 +/- 0.72 0.001% * 0.0216% (0.36 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 33 17.93 +/- 0.36 0.000% * 0.0568% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 33 18.83 +/- 0.81 0.000% * 0.0588% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 106 17.42 +/- 0.46 0.000% * 0.0368% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 65 18.52 +/- 0.73 0.000% * 0.0508% (0.85 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 33 21.31 +/- 1.44 0.000% * 0.0579% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 15.84 +/- 0.64 0.001% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 106 20.77 +/- 2.16 0.000% * 0.0352% (0.59 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 65 17.38 +/- 1.02 0.000% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 106 17.97 +/- 0.29 0.000% * 0.0157% (0.26 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 106 15.51 +/- 0.96 0.001% * 0.0059% (0.10 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 106 16.77 +/- 0.47 0.000% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 102 16.75 +/- 1.48 0.001% * 0.0074% (0.12 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 106 22.23 +/- 0.95 0.000% * 0.0368% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 102 21.96 +/- 2.22 0.000% * 0.0275% (0.46 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 102 21.75 +/- 0.84 0.000% * 0.0288% (0.48 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 65 24.25 +/- 0.90 0.000% * 0.0490% (0.82 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 102 22.47 +/- 1.20 0.000% * 0.0295% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 18.61 +/- 0.48 0.000% * 0.0095% (0.16 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 65 24.69 +/- 0.94 0.000% * 0.0500% (0.83 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 33 25.84 +/- 1.65 0.000% * 0.0595% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 65 21.78 +/- 1.11 0.000% * 0.0213% (0.36 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 21.29 +/- 2.18 0.000% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 21.19 +/- 1.50 0.000% * 0.0129% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 65 26.45 +/- 1.08 0.000% * 0.0514% (0.86 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 33 25.02 +/- 0.84 0.000% * 0.0340% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 20.71 +/- 1.42 0.000% * 0.0074% (0.12 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 33 29.24 +/- 1.27 0.000% * 0.0579% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 102 24.65 +/- 1.42 0.000% * 0.0169% (0.28 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 65 22.04 +/- 1.13 0.000% * 0.0080% (0.13 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 102 31.61 +/- 1.71 0.000% * 0.0288% (0.48 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 33 27.36 +/- 0.92 0.000% * 0.0093% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 29.71 +/- 0.75 0.000% * 0.0150% (0.25 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 102 25.36 +/- 1.49 0.000% * 0.0046% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 28.76 +/- 1.42 0.000% * 0.0074% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 290 (1.38, 1.38, 25.23 ppm): 4 diagonal assignments: * HG3 LYS+ 33 - HG3 LYS+ 33 (1.00) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.86) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.51) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.47) kept Peak 291 (1.63, 1.38, 25.23 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.55, residual support = 158.9: * O T QD LYS+ 33 - HG3 LYS+ 33 2.47 +/- 0.14 99.923% * 94.8130% (1.00 10.00 4.55 158.87) = 100.000% kept QB ALA 57 - HG3 LYS+ 65 9.39 +/- 1.00 0.049% * 0.0710% (0.75 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 106 14.33 +/- 0.53 0.003% * 0.5403% (0.57 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 65 15.84 +/- 1.50 0.002% * 0.8188% (0.86 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 102 17.07 +/- 1.52 0.001% * 0.4710% (0.50 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 65 12.08 +/- 1.32 0.010% * 0.0464% (0.49 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 106 19.13 +/- 0.88 0.001% * 0.6025% (0.64 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 65 14.57 +/- 1.02 0.003% * 0.0819% (0.86 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 65 23.88 +/- 1.10 0.000% * 0.7343% (0.77 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 106 15.51 +/- 0.66 0.002% * 0.0523% (0.55 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 106 16.83 +/- 0.86 0.001% * 0.0602% (0.64 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 33 16.99 +/- 1.10 0.001% * 0.0537% (0.57 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 106 15.66 +/- 0.67 0.002% * 0.0341% (0.36 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 102 24.80 +/- 1.74 0.000% * 0.4224% (0.45 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 33 19.42 +/- 0.81 0.000% * 0.0822% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 33 22.24 +/- 2.02 0.000% * 0.0948% (1.00 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 33 31.19 +/- 0.59 0.000% * 0.8503% (0.90 10.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 65 17.66 +/- 1.82 0.001% * 0.0162% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 102 20.99 +/- 1.56 0.000% * 0.0471% (0.50 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 102 22.51 +/- 1.13 0.000% * 0.0409% (0.43 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 102 22.19 +/- 1.47 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 106 22.58 +/- 1.13 0.000% * 0.0119% (0.13 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 33 29.81 +/- 1.39 0.000% * 0.0188% (0.20 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 102 32.06 +/- 1.76 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.11 A, kept. Peak 292 (2.92, 1.38, 25.23 ppm): 32 chemical-shift based assignments, quality = 0.932, support = 5.0, residual support = 158.9: * O T QE LYS+ 33 - HG3 LYS+ 33 2.35 +/- 0.44 63.887% * 54.6859% (1.00 10.00 5.31 158.87) = 69.651% kept O T QE LYS+ 65 - HG3 LYS+ 65 2.69 +/- 0.57 35.944% * 42.3520% (0.77 10.00 4.28 158.81) = 30.349% kept HB2 ASN 35 - HG3 LYS+ 33 7.19 +/- 0.42 0.104% * 0.0187% (0.34 1.00 0.02 0.69) = 0.000% HB2 ASN 28 - HG3 LYS+ 33 10.56 +/- 1.80 0.021% * 0.0536% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 16.15 +/- 1.92 0.002% * 0.4722% (0.86 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 17.90 +/- 1.44 0.001% * 0.4904% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 16.44 +/- 1.55 0.001% * 0.2717% (0.50 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 11.98 +/- 0.51 0.007% * 0.0239% (0.44 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 18.82 +/- 0.75 0.000% * 0.3475% (0.64 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 33 10.85 +/- 2.01 0.017% * 0.0084% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 20.52 +/- 1.01 0.000% * 0.3116% (0.57 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 11.95 +/- 1.87 0.008% * 0.0093% (0.17 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 33 20.36 +/- 1.37 0.000% * 0.1217% (0.22 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 65 19.76 +/- 1.12 0.000% * 0.1051% (0.19 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 65 13.72 +/- 1.44 0.004% * 0.0073% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 15.10 +/- 0.86 0.001% * 0.0187% (0.34 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 106 19.89 +/- 0.33 0.000% * 0.0774% (0.14 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 18.13 +/- 1.28 0.001% * 0.0376% (0.69 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 25.14 +/- 1.68 0.000% * 0.2436% (0.45 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 17.28 +/- 1.30 0.001% * 0.0266% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 19.16 +/- 0.37 0.000% * 0.0341% (0.62 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 17.91 +/- 0.85 0.000% * 0.0119% (0.22 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.08 +/- 1.00 0.000% * 0.0463% (0.85 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 102 25.66 +/- 1.04 0.000% * 0.0605% (0.11 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 22.26 +/- 0.48 0.000% * 0.0225% (0.41 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 23.45 +/- 1.15 0.000% * 0.0305% (0.56 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 24.35 +/- 1.35 0.000% * 0.0354% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 24.89 +/- 1.09 0.000% * 0.0324% (0.59 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 102 18.13 +/- 1.98 0.000% * 0.0042% (0.08 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 23.42 +/- 1.27 0.000% * 0.0161% (0.29 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 106 19.27 +/- 1.02 0.000% * 0.0054% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 28.53 +/- 1.05 0.000% * 0.0176% (0.32 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 293 (4.01, 1.63, 29.57 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 158.8: * T HA LYS+ 33 - QD LYS+ 33 3.56 +/- 0.49 85.554% * 96.0049% (1.00 10.00 4.92 158.87) = 99.967% kept T HA GLU- 29 - QD LYS+ 33 7.25 +/- 1.24 2.212% * 0.9265% (0.97 10.00 0.02 0.02) = 0.025% T HA GLN 32 - QD LYS+ 33 7.05 +/- 0.70 1.478% * 0.2669% (0.28 10.00 0.02 12.68) = 0.005% HB2 SER 37 - QD LYS+ 33 5.94 +/- 1.05 9.558% * 0.0214% (0.22 1.00 0.02 0.02) = 0.002% HA VAL 70 - QD LYS+ 33 8.94 +/- 1.60 0.829% * 0.0833% (0.87 1.00 0.02 0.02) = 0.001% HA VAL 18 - QD LYS+ 33 10.72 +/- 1.59 0.240% * 0.0908% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 116 - HD3 LYS+ 111 11.49 +/- 0.34 0.088% * 0.0746% (0.78 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QD LYS+ 33 19.00 +/- 1.28 0.005% * 0.0861% (0.90 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 15.16 +/- 0.77 0.018% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA GLN 116 - QD LYS+ 33 22.05 +/- 1.72 0.002% * 0.0833% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 18.40 +/- 1.01 0.006% * 0.0266% (0.28 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HD3 LYS+ 111 32.31 +/- 0.44 0.000% * 0.8303% (0.86 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HD3 LYS+ 111 32.79 +/- 0.34 0.000% * 0.8603% (0.90 10.00 0.02 0.02) = 0.000% HA VAL 18 - HD3 LYS+ 111 23.74 +/- 0.62 0.001% * 0.0814% (0.85 1.00 0.02 0.02) = 0.000% HA SER 48 - QD LYS+ 33 22.71 +/- 1.20 0.002% * 0.0505% (0.53 1.00 0.02 0.02) = 0.000% HA SER 48 - HD3 LYS+ 111 22.17 +/- 0.68 0.002% * 0.0453% (0.47 1.00 0.02 0.02) = 0.000% HA VAL 70 - HD3 LYS+ 111 24.64 +/- 0.69 0.001% * 0.0746% (0.78 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 31.73 +/- 0.41 0.000% * 0.2392% (0.25 10.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 33 22.61 +/- 0.65 0.002% * 0.0296% (0.31 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HD3 LYS+ 111 26.82 +/- 0.99 0.001% * 0.0772% (0.80 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 33 25.15 +/- 1.14 0.001% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HD3 LYS+ 111 32.24 +/- 0.63 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 294 (1.86, 1.63, 29.57 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 5.06, residual support = 158.9: * O T QB LYS+ 33 - QD LYS+ 33 2.15 +/- 0.20 99.732% * 94.1852% (1.00 10.00 5.06 158.87) = 100.000% kept HB3 GLN 30 - QD LYS+ 33 6.48 +/- 0.63 0.229% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - QD LYS+ 33 13.11 +/- 1.74 0.003% * 0.8694% (0.92 10.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HD3 LYS+ 111 16.11 +/- 1.78 0.001% * 0.8145% (0.86 10.00 0.02 0.02) = 0.000% HB ILE 56 - HD3 LYS+ 111 10.51 +/- 0.51 0.009% * 0.0478% (0.51 1.00 0.02 2.28) = 0.000% QB LYS+ 106 - HD3 LYS+ 111 11.66 +/- 0.37 0.005% * 0.0798% (0.85 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 33 10.64 +/- 0.70 0.008% * 0.0387% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD3 LYS+ 111 11.63 +/- 0.85 0.005% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 LYS+ 111 14.82 +/- 0.57 0.001% * 0.0827% (0.88 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HD3 LYS+ 111 18.34 +/- 1.22 0.000% * 0.2105% (0.22 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 LYS+ 111 17.35 +/- 2.32 0.001% * 0.0837% (0.89 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD3 LYS+ 111 11.90 +/- 1.04 0.004% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 33 19.59 +/- 2.25 0.000% * 0.2349% (0.25 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 33 16.81 +/- 0.86 0.001% * 0.0891% (0.95 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - QD LYS+ 33 25.93 +/- 1.74 0.000% * 0.9090% (0.97 10.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 33 17.77 +/- 0.49 0.000% * 0.0891% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 33 18.14 +/- 1.10 0.000% * 0.0923% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 33 19.44 +/- 0.82 0.000% * 0.0909% (0.97 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 LYS+ 111 27.13 +/- 2.26 0.000% * 0.7791% (0.83 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HD3 LYS+ 111 28.08 +/- 0.35 0.000% * 0.8440% (0.90 10.00 0.02 0.02) = 0.000% HB ILE 103 - HD3 LYS+ 111 19.61 +/- 0.69 0.000% * 0.0798% (0.85 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 LYS+ 111 21.96 +/- 0.86 0.000% * 0.0815% (0.86 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 33 23.84 +/- 1.42 0.000% * 0.0934% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 33 22.65 +/- 1.30 0.000% * 0.0533% (0.57 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 33 24.91 +/- 1.22 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 33 26.81 +/- 1.24 0.000% * 0.0235% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 LYS+ 111 27.27 +/- 0.45 0.000% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 LYS+ 111 30.49 +/- 0.58 0.000% * 0.0347% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 296 (1.38, 1.63, 29.57 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.55, residual support = 158.9: * O T HG3 LYS+ 33 - QD LYS+ 33 2.47 +/- 0.14 99.383% * 93.1714% (1.00 10.00 4.55 158.87) = 99.999% kept QB ALA 12 - QD LYS+ 33 9.58 +/- 2.57 0.341% * 0.0746% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HD3 LYS+ 111 7.27 +/- 0.23 0.162% * 0.0749% (0.80 1.00 0.02 26.48) = 0.000% HB3 LEU 73 - QD LYS+ 33 9.36 +/- 1.25 0.049% * 0.0899% (0.97 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD3 LYS+ 111 14.33 +/- 0.53 0.003% * 0.6686% (0.72 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 33 10.78 +/- 1.36 0.019% * 0.0923% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 33 15.84 +/- 1.50 0.002% * 0.9235% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 33 17.07 +/- 1.52 0.001% * 0.8814% (0.95 10.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 33 11.18 +/- 0.58 0.013% * 0.0490% (0.53 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HD3 LYS+ 111 15.13 +/- 2.05 0.003% * 0.2082% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 33 19.13 +/- 0.88 0.000% * 0.7461% (0.80 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 11.63 +/- 0.71 0.010% * 0.0208% (0.22 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD3 LYS+ 111 23.88 +/- 1.10 0.000% * 0.8275% (0.89 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD3 LYS+ 111 24.80 +/- 1.74 0.000% * 0.7898% (0.85 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 33 14.05 +/- 1.20 0.003% * 0.0259% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 13.20 +/- 1.11 0.005% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 42 - HD3 LYS+ 111 20.30 +/- 0.38 0.000% * 0.0828% (0.89 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 16.66 +/- 0.65 0.001% * 0.0207% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 33 16.01 +/- 0.98 0.001% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD3 LYS+ 111 31.19 +/- 0.59 0.000% * 0.8349% (0.90 10.00 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 16.64 +/- 0.78 0.001% * 0.0186% (0.20 1.00 0.02 0.02) = 0.000% QB LEU 98 - HD3 LYS+ 111 19.43 +/- 0.48 0.000% * 0.0439% (0.47 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD LYS+ 33 20.18 +/- 2.52 0.001% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HD3 LYS+ 111 24.37 +/- 0.48 0.000% * 0.0806% (0.86 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 21.29 +/- 1.38 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 33 26.94 +/- 1.50 0.000% * 0.0836% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 20.22 +/- 0.91 0.000% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 LYS+ 111 22.39 +/- 0.62 0.000% * 0.0232% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD3 LYS+ 111 32.24 +/- 1.64 0.000% * 0.0669% (0.72 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 LYS+ 111 24.44 +/- 1.07 0.000% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.11 A, kept. Peak 297 (1.63, 1.63, 29.57 ppm): 2 diagonal assignments: * QD LYS+ 33 - QD LYS+ 33 (1.00) kept HD3 LYS+ 111 - HD3 LYS+ 111 (0.80) kept Peak 298 (2.92, 1.63, 29.57 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.32, residual support = 158.9: * O T QE LYS+ 33 - QD LYS+ 33 2.12 +/- 0.02 99.942% * 96.5704% (1.00 10.00 4.32 158.87) = 100.000% kept HB2 ASN 35 - QD LYS+ 33 8.23 +/- 0.48 0.031% * 0.0329% (0.34 1.00 0.02 0.69) = 0.000% HB2 ASN 28 - QD LYS+ 33 10.15 +/- 1.05 0.011% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 33 15.32 +/- 1.85 0.001% * 0.8661% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QD LYS+ 33 10.09 +/- 1.68 0.014% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 21.73 +/- 1.35 0.000% * 0.7761% (0.80 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 33 18.01 +/- 0.97 0.000% * 0.2150% (0.22 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 33 17.33 +/- 0.73 0.000% * 0.0663% (0.69 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 28.61 +/- 1.21 0.000% * 0.8654% (0.90 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD3 LYS+ 111 23.60 +/- 0.61 0.000% * 0.1927% (0.20 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 33 21.61 +/- 0.75 0.000% * 0.0625% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 21.94 +/- 0.65 0.000% * 0.0594% (0.62 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 24.50 +/- 1.15 0.000% * 0.0560% (0.58 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 30.72 +/- 0.51 0.000% * 0.0848% (0.88 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 31.25 +/- 0.76 0.000% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HD3 LYS+ 111 28.30 +/- 1.02 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 299 (4.01, 2.92, 42.01 ppm): 33 chemical-shift based assignments, quality = 0.991, support = 5.54, residual support = 157.5: * T HA LYS+ 33 - QE LYS+ 33 3.63 +/- 0.87 53.698% * 76.3050% (1.00 10.00 5.59 158.87) = 99.108% kept T HA GLN 32 - QE LYS+ 33 6.78 +/- 1.74 1.658% * 21.2156% (0.28 10.00 3.29 12.68) = 0.851% T HA GLU- 29 - QE LYS+ 33 7.64 +/- 2.10 1.262% * 0.7364% (0.97 10.00 0.02 0.02) = 0.022% HB2 SER 37 - QE LYS+ 33 5.21 +/- 1.97 38.257% * 0.0170% (0.22 1.00 0.02 0.02) = 0.016% HA VAL 70 - QE LYS+ 33 8.64 +/- 1.85 0.739% * 0.0662% (0.87 1.00 0.02 0.02) = 0.001% HA VAL 18 - QE LYS+ 65 8.09 +/- 1.15 0.623% * 0.0371% (0.49 1.00 0.02 0.02) = 0.001% HA SER 48 - HB2 ASP- 76 6.52 +/- 0.62 3.239% * 0.0060% (0.08 1.00 0.02 0.02) = 0.000% HA VAL 18 - QE LYS+ 33 11.25 +/- 2.05 0.265% * 0.0722% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 65 13.48 +/- 1.33 0.037% * 0.0340% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 70 - QE LYS+ 65 13.03 +/- 0.94 0.034% * 0.0340% (0.45 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - QE LYS+ 65 19.83 +/- 1.28 0.003% * 0.3923% (0.51 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 ASP- 76 17.28 +/- 0.42 0.006% * 0.1098% (0.14 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASP- 76 11.98 +/- 0.54 0.058% * 0.0102% (0.13 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - QE LYS+ 65 21.51 +/- 1.20 0.002% * 0.3786% (0.50 10.00 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 33 19.33 +/- 2.22 0.004% * 0.0684% (0.90 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASP- 76 13.67 +/- 0.46 0.023% * 0.0108% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 ASP- 76 21.80 +/- 0.57 0.002% * 0.1138% (0.15 10.00 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 22.07 +/- 1.17 0.001% * 0.1091% (0.14 10.00 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 33 21.88 +/- 1.90 0.002% * 0.0662% (0.87 1.00 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 65 18.10 +/- 1.21 0.005% * 0.0206% (0.27 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASP- 76 12.18 +/- 0.45 0.050% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 33 23.35 +/- 1.77 0.002% * 0.0401% (0.53 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HB2 ASP- 76 20.80 +/- 0.54 0.002% * 0.0316% (0.04 10.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASP- 76 15.22 +/- 0.51 0.012% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QE LYS+ 65 18.19 +/- 1.32 0.004% * 0.0087% (0.11 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 22.66 +/- 1.26 0.001% * 0.0236% (0.31 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 17.58 +/- 1.20 0.005% * 0.0061% (0.08 1.00 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 65 25.74 +/- 1.31 0.001% * 0.0352% (0.46 1.00 0.02 0.02) = 0.000% HA VAL 70 - HB2 ASP- 76 20.87 +/- 0.27 0.002% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB2 ASP- 76 22.56 +/- 0.56 0.001% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 25.55 +/- 1.43 0.001% * 0.0118% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 25.39 +/- 0.94 0.001% * 0.0121% (0.16 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 ASP- 76 24.86 +/- 0.58 0.001% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.10 A, kept. Peak 300 (1.86, 2.92, 42.01 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 158.9: * T QB LYS+ 33 - QE LYS+ 33 2.90 +/- 0.59 98.728% * 97.9499% (1.00 10.00 5.63 158.87) = 100.000% kept HB3 GLN 30 - QE LYS+ 33 6.98 +/- 1.27 0.590% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 33 9.80 +/- 1.10 0.156% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 65 10.57 +/- 1.28 0.095% * 0.0465% (0.47 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 76 8.54 +/- 0.28 0.225% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QE LYS+ 65 15.99 +/- 1.14 0.006% * 0.5035% (0.51 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 33 12.92 +/- 2.29 0.032% * 0.0904% (0.92 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 65 14.63 +/- 1.34 0.011% * 0.0486% (0.50 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 76 12.48 +/- 1.74 0.033% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HB2 ASP- 76 17.67 +/- 0.57 0.003% * 0.1461% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 33 16.64 +/- 0.77 0.004% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 65 14.14 +/- 1.19 0.012% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 33 17.33 +/- 0.47 0.003% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 65 12.68 +/- 1.14 0.022% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 33 17.75 +/- 1.05 0.003% * 0.0960% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 65 17.35 +/- 0.90 0.003% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 65 17.91 +/- 0.97 0.003% * 0.0494% (0.50 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 33 19.82 +/- 1.51 0.001% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 76 16.00 +/- 1.45 0.007% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 ASP- 76 15.66 +/- 0.35 0.006% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 33 19.24 +/- 2.57 0.003% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 ASP- 76 15.25 +/- 1.04 0.007% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 65 16.72 +/- 1.24 0.005% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 33 24.04 +/- 1.83 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 76 13.97 +/- 0.55 0.011% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ASP- 76 13.24 +/- 1.12 0.017% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 65 22.48 +/- 0.93 0.001% * 0.0486% (0.50 1.00 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 33 22.84 +/- 1.56 0.001% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 65 23.07 +/- 1.00 0.001% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 65 18.79 +/- 1.38 0.002% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 33 26.34 +/- 1.83 0.000% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 15.45 +/- 0.52 0.006% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 65 24.13 +/- 1.04 0.000% * 0.0499% (0.51 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 65 21.18 +/- 1.04 0.001% * 0.0207% (0.21 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 ASP- 76 21.61 +/- 0.42 0.001% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 ASP- 76 21.72 +/- 0.30 0.001% * 0.0143% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 65 19.87 +/- 1.65 0.001% * 0.0078% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 33 27.07 +/- 1.44 0.000% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 76 25.22 +/- 0.70 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 33 25.14 +/- 1.52 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 76 27.16 +/- 0.37 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 25.77 +/- 0.80 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Peak 302 (1.38, 2.92, 42.01 ppm): 45 chemical-shift based assignments, quality = 0.891, support = 5.08, residual support = 158.9: * O T HG3 LYS+ 33 - QE LYS+ 33 2.35 +/- 0.44 63.503% * 63.8684% (1.00 10.00 5.31 158.87) = 77.732% kept O T HG3 LYS+ 65 - QE LYS+ 65 2.69 +/- 0.57 35.704% * 32.5421% (0.51 10.00 4.28 158.81) = 22.268% kept HB3 LEU 73 - QE LYS+ 33 9.97 +/- 1.85 0.118% * 0.0616% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 33 10.35 +/- 2.70 0.046% * 0.0511% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 33 16.15 +/- 1.92 0.002% * 0.6330% (0.99 10.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 33 10.76 +/- 1.45 0.019% * 0.0633% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 33 16.44 +/- 1.55 0.001% * 0.6042% (0.95 10.00 0.02 0.02) = 0.000% HB2 LEU 80 - HB2 ASP- 76 7.12 +/- 0.88 0.347% * 0.0015% (0.02 1.00 0.02 1.18) = 0.000% QB LEU 98 - QE LYS+ 33 10.86 +/- 0.44 0.011% * 0.0336% (0.53 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB2 ASP- 76 7.06 +/- 0.44 0.105% * 0.0026% (0.04 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 33 18.82 +/- 0.75 0.000% * 0.5114% (0.80 10.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 76 7.45 +/- 0.32 0.088% * 0.0021% (0.03 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 65 17.90 +/- 1.44 0.001% * 0.3283% (0.51 10.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 65 12.47 +/- 0.96 0.005% * 0.0325% (0.51 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HB2 ASP- 76 10.44 +/- 0.51 0.012% * 0.0092% (0.14 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 65 13.11 +/- 1.03 0.003% * 0.0317% (0.50 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 33 14.70 +/- 1.84 0.005% * 0.0178% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 65 13.72 +/- 1.79 0.002% * 0.0263% (0.41 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 65 20.52 +/- 1.01 0.000% * 0.2629% (0.41 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 65 11.91 +/- 1.11 0.006% * 0.0091% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 33 12.99 +/- 1.01 0.006% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 65 16.59 +/- 1.41 0.001% * 0.0294% (0.46 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB2 ASP- 76 19.76 +/- 1.12 0.000% * 0.0944% (0.15 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HB2 ASP- 76 20.36 +/- 1.37 0.000% * 0.0953% (0.15 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 65 25.14 +/- 1.68 0.000% * 0.3106% (0.49 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB2 ASP- 76 19.89 +/- 0.33 0.000% * 0.0763% (0.12 10.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 33 16.90 +/- 1.11 0.001% * 0.0142% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 33 16.49 +/- 1.57 0.001% * 0.0099% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 65 15.20 +/- 1.11 0.001% * 0.0082% (0.13 1.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 65 17.38 +/- 0.96 0.001% * 0.0173% (0.27 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB2 ASP- 76 12.44 +/- 0.70 0.004% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 42 - HB2 ASP- 76 16.06 +/- 0.50 0.001% * 0.0094% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 33 19.72 +/- 2.57 0.000% * 0.0159% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 ASP- 76 25.66 +/- 1.04 0.000% * 0.0901% (0.14 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 65 18.27 +/- 1.48 0.001% * 0.0082% (0.13 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 33 21.52 +/- 1.49 0.000% * 0.0159% (0.25 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB2 ASP- 76 17.08 +/- 0.28 0.001% * 0.0050% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 65 18.48 +/- 0.87 0.000% * 0.0073% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 33 26.93 +/- 1.66 0.000% * 0.0573% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 65 18.78 +/- 1.12 0.000% * 0.0051% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB2 ASP- 76 20.52 +/- 2.44 0.000% * 0.0076% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 65 20.86 +/- 1.27 0.000% * 0.0051% (0.08 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 76 22.51 +/- 0.54 0.000% * 0.0085% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 76 17.53 +/- 0.85 0.001% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 ASP- 76 25.11 +/- 1.28 0.000% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 303 (1.63, 2.92, 42.01 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.32, residual support = 158.9: * O T QD LYS+ 33 - QE LYS+ 33 2.12 +/- 0.02 99.910% * 97.4730% (1.00 10.00 4.32 158.87) = 100.000% kept QB ALA 57 - QE LYS+ 65 8.17 +/- 1.08 0.043% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 65 15.32 +/- 1.85 0.001% * 0.5011% (0.51 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 ASP- 76 8.52 +/- 0.85 0.031% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 11.25 +/- 0.98 0.006% * 0.0284% (0.29 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 65 14.17 +/- 1.15 0.001% * 0.0501% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 57 - HB2 ASP- 76 11.31 +/- 0.71 0.005% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 15.54 +/- 1.80 0.001% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 ASP- 76 18.01 +/- 0.97 0.000% * 0.1454% (0.15 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 21.73 +/- 1.35 0.000% * 0.4494% (0.46 10.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 17.49 +/- 1.60 0.000% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 33 20.09 +/- 2.38 0.000% * 0.0975% (1.00 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 28.61 +/- 1.21 0.000% * 0.8742% (0.90 10.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 65 15.14 +/- 1.50 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 ASP- 76 23.60 +/- 0.61 0.000% * 0.1304% (0.13 10.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 ASP- 76 16.39 +/- 0.85 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 33 26.85 +/- 1.91 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 ASP- 76 27.80 +/- 1.01 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 304 (2.92, 2.92, 42.01 ppm): 3 diagonal assignments: * QE LYS+ 33 - QE LYS+ 33 (1.00) kept QE LYS+ 65 - QE LYS+ 65 (0.46) kept HB2 ASP- 76 - HB2 ASP- 76 (0.03) kept Peak 305 (4.13, 4.13, 54.46 ppm): 2 diagonal assignments: * HA ALA 34 - HA ALA 34 (0.80) kept HA ALA 124 - HA ALA 124 (0.12) kept Peak 306 (1.28, 4.13, 54.46 ppm): 14 chemical-shift based assignments, quality = 0.804, support = 1.93, residual support = 26.1: * O T QB ALA 34 - HA ALA 34 2.12 +/- 0.01 96.611% * 99.3382% (0.80 10.00 1.93 26.11) = 99.999% kept QG2 THR 39 - HA ALA 34 3.74 +/- 0.16 3.306% * 0.0319% (0.25 1.00 0.02 10.69) = 0.001% HG3 LYS+ 38 - HA ALA 34 6.96 +/- 0.30 0.079% * 0.0603% (0.47 1.00 0.02 0.02) = 0.000% T QB ALA 34 - HA ALA 124 15.87 +/- 1.15 0.001% * 0.2360% (0.18 10.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 34 16.14 +/- 0.77 0.001% * 0.1136% (0.89 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 34 18.14 +/- 0.75 0.000% * 0.0832% (0.65 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ALA 124 13.07 +/- 1.13 0.002% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 34 18.83 +/- 0.42 0.000% * 0.0255% (0.20 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 124 18.14 +/- 0.45 0.000% * 0.0191% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 124 19.45 +/- 1.65 0.000% * 0.0138% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 34 22.11 +/- 0.75 0.000% * 0.0319% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 124 28.49 +/- 1.16 0.000% * 0.0261% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 124 24.59 +/- 1.42 0.000% * 0.0073% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 124 23.92 +/- 0.61 0.000% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 307 (4.13, 1.28, 18.57 ppm): 10 chemical-shift based assignments, quality = 0.804, support = 1.93, residual support = 26.1: * O T HA ALA 34 - QB ALA 34 2.12 +/- 0.01 99.492% * 98.7827% (0.80 10.00 1.93 26.11) = 100.000% kept HA1 GLY 101 - QB ALA 34 6.35 +/- 1.44 0.314% * 0.0828% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QB ALA 34 6.93 +/- 0.26 0.083% * 0.1130% (0.89 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 34 6.68 +/- 0.03 0.100% * 0.0176% (0.14 1.00 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 34 15.87 +/- 1.15 0.001% * 0.6912% (0.54 10.00 0.02 0.02) = 0.000% HA THR 26 - QB ALA 34 10.08 +/- 0.20 0.009% * 0.0284% (0.22 1.00 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 34 15.75 +/- 0.41 0.001% * 0.1117% (0.88 1.00 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 34 18.54 +/- 0.57 0.000% * 0.0645% (0.51 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 34 16.93 +/- 0.34 0.000% * 0.0254% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 34 21.20 +/- 0.86 0.000% * 0.0828% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 308 (1.28, 1.28, 18.57 ppm): 1 diagonal assignment: * QB ALA 34 - QB ALA 34 (0.80) kept Peak 309 (4.38, 4.38, 56.42 ppm): 3 diagonal assignments: * HA ASN 35 - HA ASN 35 (1.00) kept HA LEU 40 - HA LEU 40 (0.14) kept HA GLU- 15 - HA GLU- 15 (0.04) kept Peak 310 (2.95, 4.38, 56.42 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.03, residual support = 54.1: * O T HB2 ASN 35 - HA ASN 35 2.75 +/- 0.04 99.170% * 98.4270% (1.00 10.00 4.03 54.07) = 100.000% kept T HB2 ASN 35 - HA LEU 40 9.31 +/- 0.61 0.072% * 0.3690% (0.37 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASN 35 7.79 +/- 0.58 0.218% * 0.0336% (0.34 1.00 0.02 0.69) = 0.000% T HB2 ASN 28 - HA ASN 35 12.03 +/- 0.32 0.014% * 0.4413% (0.45 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA GLU- 15 8.75 +/- 2.23 0.338% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 15 10.02 +/- 1.51 0.080% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA LEU 40 9.57 +/- 1.04 0.069% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LEU 40 15.25 +/- 0.35 0.003% * 0.1654% (0.17 10.00 0.02 0.02) = 0.000% T HB2 ASN 35 - HA GLU- 15 16.86 +/- 1.59 0.002% * 0.1825% (0.19 10.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HA GLU- 15 17.34 +/- 1.07 0.002% * 0.0818% (0.08 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA ASN 35 17.26 +/- 0.51 0.002% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LEU 40 16.64 +/- 0.51 0.002% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA LEU 40 14.20 +/- 0.55 0.005% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA LEU 40 16.84 +/- 0.88 0.002% * 0.0224% (0.23 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA GLU- 15 13.38 +/- 1.10 0.009% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA LEU 40 13.59 +/- 0.78 0.007% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 35 21.59 +/- 1.03 0.000% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA ASN 35 17.59 +/- 0.64 0.001% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA ASN 35 19.85 +/- 0.58 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 15 22.49 +/- 1.02 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA GLU- 15 22.09 +/- 1.07 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 312 (2.95, 2.95, 38.12 ppm): 2 diagonal assignments: * HB2 ASN 35 - HB2 ASN 35 (1.00) kept HB2 ASN 28 - HB2 ASN 28 (0.14) kept Peak 313 (4.10, 4.10, 58.69 ppm): 1 diagonal assignment: * HA GLU- 36 - HA GLU- 36 (1.00) kept Peak 314 (2.15, 4.10, 58.69 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.88, residual support = 82.8: * O T QB GLU- 36 - HA GLU- 36 2.45 +/- 0.18 99.930% * 98.9106% (1.00 10.00 4.88 82.81) = 100.000% kept T HB3 GLU- 29 - HA GLU- 36 12.15 +/- 0.41 0.007% * 0.8580% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 36 9.17 +/- 1.16 0.059% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 36 13.81 +/- 0.58 0.003% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 36 25.10 +/- 0.46 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 36 30.45 +/- 0.55 0.000% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 316 (2.46, 4.10, 58.69 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 82.8: * O T HG2 GLU- 36 - HA GLU- 36 2.53 +/- 0.81 99.996% * 99.8378% (1.00 10.00 3.31 82.81) = 100.000% kept HG3 MET 96 - HA GLU- 36 18.09 +/- 0.55 0.003% * 0.0922% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLU- 36 20.78 +/- 0.83 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 36 26.14 +/- 0.82 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 317 (2.31, 4.10, 58.69 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 82.8: * O T HG3 GLU- 36 - HA GLU- 36 3.39 +/- 0.07 99.961% * 99.2256% (1.00 10.00 3.31 82.81) = 100.000% kept T QB MET 11 - HA GLU- 36 18.48 +/- 4.75 0.033% * 0.3724% (0.38 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 36 18.19 +/- 0.37 0.004% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 36 25.89 +/- 0.75 0.001% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 36 26.19 +/- 0.54 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 36 32.71 +/- 1.21 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 36 33.95 +/- 0.94 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 328 (4.10, 2.46, 36.40 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 82.8: * O T HA GLU- 36 - HG2 GLU- 36 2.53 +/- 0.81 99.998% * 99.7630% (1.00 10.00 3.31 82.81) = 100.000% kept HA ALA 124 - HG2 GLU- 36 24.81 +/- 1.87 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 GLU- 36 26.24 +/- 0.94 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 GLU- 36 22.91 +/- 1.91 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 GLU- 36 33.11 +/- 2.19 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 329 (2.15, 2.46, 36.40 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.29, residual support = 82.8: * O T QB GLU- 36 - HG2 GLU- 36 2.51 +/- 0.07 99.958% * 98.9106% (1.00 10.00 4.29 82.81) = 100.000% kept T HB3 GLU- 29 - HG2 GLU- 36 11.16 +/- 0.83 0.014% * 0.8580% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HG2 GLU- 36 10.72 +/- 1.31 0.023% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 GLU- 36 12.86 +/- 0.89 0.006% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 36 24.55 +/- 1.22 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 36 30.54 +/- 1.11 0.000% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 331 (2.46, 2.46, 36.40 ppm): 1 diagonal assignment: * HG2 GLU- 36 - HG2 GLU- 36 (1.00) kept Peak 332 (2.31, 2.46, 36.40 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 82.8: * O T HG3 GLU- 36 - HG2 GLU- 36 1.75 +/- 0.00 99.997% * 99.2256% (1.00 10.00 3.00 82.81) = 100.000% kept T QB MET 11 - HG2 GLU- 36 17.49 +/- 5.06 0.002% * 0.3724% (0.38 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 GLU- 36 17.30 +/- 0.39 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 GLU- 36 25.35 +/- 1.34 0.000% * 0.0958% (0.97 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 36 26.83 +/- 1.18 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 36 32.84 +/- 1.96 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 36 34.00 +/- 1.59 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 333 (4.10, 2.31, 36.40 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 82.8: * O T HA GLU- 36 - HG3 GLU- 36 3.39 +/- 0.07 99.960% * 99.6097% (1.00 10.00 3.31 82.81) = 100.000% kept T HA GLU- 36 - QB MET 11 18.48 +/- 4.75 0.033% * 0.1241% (0.12 10.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 GLU- 36 26.20 +/- 0.60 0.000% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG3 GLU- 36 25.54 +/- 1.88 0.001% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG3 GLU- 36 23.17 +/- 1.54 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB MET 11 19.87 +/- 1.83 0.003% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG3 GLU- 36 33.20 +/- 1.46 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB MET 11 28.37 +/- 4.10 0.001% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 124 - QB MET 11 27.63 +/- 2.57 0.000% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB MET 11 28.02 +/- 2.75 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 334 (2.15, 2.31, 36.40 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.29, residual support = 82.8: * O QB GLU- 36 - HG3 GLU- 36 2.24 +/- 0.10 99.894% * 97.4513% (1.00 1.00 4.29 82.81) = 100.000% kept HB3 GLU- 29 - HG3 GLU- 36 10.50 +/- 0.75 0.010% * 0.3938% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - QB MET 11 16.03 +/- 4.24 0.059% * 0.0491% (0.11 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 GLU- 36 12.22 +/- 0.89 0.004% * 0.2210% (0.49 1.00 0.02 0.02) = 0.000% QB GLU- 36 - QB MET 11 14.80 +/- 4.08 0.013% * 0.0566% (0.12 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HG3 GLU- 36 11.68 +/- 1.37 0.008% * 0.0795% (0.18 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - QB MET 11 17.66 +/- 4.65 0.012% * 0.0275% (0.06 1.00 0.02 0.02) = 0.000% T HB3 GLU- 79 - QB MET 11 23.96 +/- 4.15 0.000% * 0.5607% (0.12 10.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HG3 GLU- 36 24.29 +/- 0.49 0.000% * 0.4500% (0.99 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - QB MET 11 32.69 +/- 3.61 0.000% * 0.3886% (0.09 10.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 GLU- 36 30.70 +/- 0.74 0.000% * 0.3119% (0.69 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - QB MET 11 22.84 +/- 4.57 0.000% * 0.0099% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 336 (2.46, 2.31, 36.40 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 82.8: * O T HG2 GLU- 36 - HG3 GLU- 36 1.75 +/- 0.00 99.997% * 99.6937% (1.00 10.00 3.00 82.81) = 100.000% kept T HG2 GLU- 36 - QB MET 11 17.49 +/- 5.06 0.002% * 0.1242% (0.12 10.00 0.02 0.02) = 0.000% HG3 MET 96 - HG3 GLU- 36 19.28 +/- 0.60 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 GLU- 36 21.21 +/- 0.91 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 36 26.68 +/- 1.32 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HG3 MET 96 - QB MET 11 25.84 +/- 3.14 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QB MET 11 23.44 +/- 1.83 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - QB MET 11 28.04 +/- 4.08 0.000% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 337 (2.31, 2.31, 36.40 ppm): 2 diagonal assignments: * HG3 GLU- 36 - HG3 GLU- 36 (1.00) kept QB MET 11 - QB MET 11 (0.05) kept Peak 338 (4.42, 4.42, 58.68 ppm): 3 diagonal assignments: * HA SER 37 - HA SER 37 (1.00) kept HA THR 46 - HA THR 46 (0.98) kept HA SER 13 - HA SER 13 (0.30) kept Peak 339 (4.03, 4.42, 58.68 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 25.2: * O T HB2 SER 37 - HA SER 37 2.58 +/- 0.10 99.258% * 98.0025% (1.00 10.00 2.31 25.15) = 100.000% kept HA LYS+ 33 - HA SER 37 5.98 +/- 0.09 0.657% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% T HB2 SER 37 - HA SER 13 14.54 +/- 2.46 0.006% * 0.5237% (0.53 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 13 10.07 +/- 0.90 0.036% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% HA VAL 70 - HA SER 37 10.08 +/- 0.47 0.029% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 37 15.14 +/- 1.46 0.003% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% T HB2 SER 37 - HA THR 46 25.54 +/- 0.49 0.000% * 0.9710% (0.99 10.00 0.02 0.02) = 0.000% HA GLN 116 - HA THR 46 15.85 +/- 0.59 0.002% * 0.0473% (0.48 1.00 0.02 0.02) = 0.000% HA VAL 70 - HA SER 13 15.86 +/- 1.87 0.002% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 13 14.94 +/- 2.36 0.005% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HA THR 46 19.81 +/- 0.62 0.001% * 0.0811% (0.83 1.00 0.02 0.02) = 0.000% HA VAL 70 - HA THR 46 19.40 +/- 0.40 0.001% * 0.0473% (0.48 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 37 25.63 +/- 0.61 0.000% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA THR 46 24.03 +/- 0.53 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 13 27.36 +/- 1.36 0.000% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.00 A, kept. Peak 340 (3.88, 4.42, 58.68 ppm): 18 chemical-shift based assignments, quality = 0.544, support = 2.09, residual support = 14.7: O T QB SER 13 - HA SER 13 2.43 +/- 0.12 78.290% * 27.7905% (0.35 10.00 1.93 7.67) = 59.530% kept * O T HB3 SER 37 - HA SER 37 3.03 +/- 0.02 21.289% * 69.4776% (0.84 10.00 2.31 25.15) = 40.469% kept HB THR 39 - HA SER 37 5.98 +/- 0.27 0.384% * 0.0571% (0.69 1.00 0.02 2.94) = 0.001% HA ILE 89 - HA THR 46 9.41 +/- 0.55 0.026% * 0.0688% (0.83 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA SER 13 14.61 +/- 2.37 0.003% * 0.3713% (0.45 10.00 0.02 0.02) = 0.000% T QB SER 13 - HA SER 37 15.20 +/- 2.66 0.002% * 0.5381% (0.65 10.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 15.13 +/- 0.47 0.001% * 0.0822% (0.99 1.00 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 22.75 +/- 2.08 0.000% * 0.5332% (0.64 10.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 15.17 +/- 2.07 0.002% * 0.0305% (0.37 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 24.46 +/- 0.44 0.000% * 0.6884% (0.83 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 15.58 +/- 0.39 0.001% * 0.0281% (0.34 1.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 21.52 +/- 0.41 0.000% * 0.0566% (0.68 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 23.93 +/- 0.45 0.000% * 0.0830% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 27.14 +/- 0.30 0.000% * 0.0695% (0.84 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 25.34 +/- 0.81 0.000% * 0.0284% (0.34 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 28.38 +/- 1.49 0.000% * 0.0443% (0.53 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 30.02 +/- 2.04 0.000% * 0.0371% (0.45 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 27.79 +/- 2.65 0.000% * 0.0152% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 341 (4.42, 4.03, 64.19 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 25.2: * O T HA SER 37 - HB2 SER 37 2.58 +/- 0.10 99.895% * 98.1694% (1.00 10.00 2.31 25.15) = 100.000% kept T HA SER 13 - HB2 SER 37 14.54 +/- 2.46 0.006% * 0.5558% (0.57 10.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 SER 37 8.67 +/- 0.50 0.078% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 SER 37 11.85 +/- 1.30 0.014% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 SER 37 13.78 +/- 0.44 0.005% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 SER 37 15.57 +/- 0.96 0.002% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% T HA THR 46 - HB2 SER 37 25.54 +/- 0.49 0.000% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 SER 37 23.20 +/- 0.76 0.000% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 342 (4.03, 4.03, 64.19 ppm): 1 diagonal assignment: * HB2 SER 37 - HB2 SER 37 (1.00) kept Peak 343 (3.88, 4.03, 64.19 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 25.2: * O T HB3 SER 37 - HB2 SER 37 1.75 +/- 0.00 99.406% * 98.8953% (0.84 10.00 2.00 25.15) = 100.000% kept HB THR 39 - HB2 SER 37 4.31 +/- 0.53 0.593% * 0.0813% (0.69 1.00 0.02 2.94) = 0.000% T QB SER 13 - HB2 SER 37 13.55 +/- 2.65 0.001% * 0.7659% (0.65 10.00 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 37 22.51 +/- 0.64 0.000% * 0.1181% (1.00 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 37 26.04 +/- 0.41 0.000% * 0.0989% (0.84 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 SER 37 24.75 +/- 0.83 0.000% * 0.0404% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 344 (4.42, 3.88, 64.19 ppm): 16 chemical-shift based assignments, quality = 0.548, support = 2.08, residual support = 14.6: O T HA SER 13 - QB SER 13 2.43 +/- 0.12 78.382% * 28.7794% (0.36 10.00 1.93 7.67) = 60.625% kept * O T HA SER 37 - HB3 SER 37 3.03 +/- 0.02 21.317% * 68.7300% (0.84 10.00 2.31 25.15) = 39.375% kept HA GLU- 15 - QB SER 13 6.97 +/- 0.87 0.205% * 0.0298% (0.36 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 SER 37 8.10 +/- 0.18 0.060% * 0.0258% (0.31 1.00 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 14.61 +/- 2.37 0.003% * 0.3891% (0.47 10.00 0.02 0.02) = 0.000% T HA SER 37 - QB SER 13 15.20 +/- 2.66 0.002% * 0.5259% (0.64 10.00 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 10.84 +/- 1.10 0.013% * 0.0526% (0.64 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 11.55 +/- 1.38 0.010% * 0.0389% (0.47 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 SER 37 12.80 +/- 0.25 0.004% * 0.0417% (0.51 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 15.31 +/- 0.89 0.001% * 0.0687% (0.84 1.00 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 22.75 +/- 2.08 0.000% * 0.5213% (0.63 10.00 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 24.46 +/- 0.44 0.000% * 0.6812% (0.83 10.00 0.02 0.02) = 0.000% HA VAL 42 - QB SER 13 18.63 +/- 1.94 0.001% * 0.0319% (0.39 1.00 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 18.03 +/- 2.18 0.001% * 0.0197% (0.24 1.00 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 19.60 +/- 1.37 0.000% * 0.0277% (0.34 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 22.78 +/- 0.62 0.000% * 0.0362% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 345 (4.03, 3.88, 64.19 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 25.2: * O T HB2 SER 37 - HB3 SER 37 1.75 +/- 0.00 99.626% * 98.1382% (0.84 10.00 2.00 25.15) = 100.000% kept HA LYS+ 33 - HB3 SER 37 4.52 +/- 0.21 0.352% * 0.0218% (0.19 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HB3 SER 37 7.88 +/- 0.50 0.013% * 0.4777% (0.41 10.00 0.02 0.02) = 0.000% T HB2 SER 37 - QB SER 13 13.55 +/- 2.65 0.001% * 0.7510% (0.64 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - QB SER 13 9.56 +/- 0.95 0.005% * 0.0627% (0.53 1.00 0.02 0.02) = 0.000% T HA VAL 70 - QB SER 13 14.77 +/- 1.99 0.000% * 0.3655% (0.31 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB3 SER 37 12.78 +/- 1.46 0.001% * 0.0820% (0.70 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QB SER 13 13.80 +/- 2.57 0.001% * 0.0167% (0.14 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 37 23.55 +/- 0.66 0.000% * 0.0478% (0.41 1.00 0.02 0.02) = 0.000% HA GLN 116 - QB SER 13 24.90 +/- 1.44 0.000% * 0.0366% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 346 (3.88, 3.88, 64.19 ppm): 2 diagonal assignments: * HB3 SER 37 - HB3 SER 37 (0.70) kept QB SER 13 - QB SER 13 (0.41) kept Peak 347 (3.78, 3.78, 58.04 ppm): 2 diagonal assignments: * HA LYS+ 38 - HA LYS+ 38 (1.00) kept HA GLU- 100 - HA GLU- 100 (0.01) kept Peak 348 (2.18, 3.78, 58.04 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 208.6: * O T HB2 LYS+ 38 - HA LYS+ 38 3.03 +/- 0.00 98.800% * 99.6880% (1.00 10.00 5.62 208.56) = 99.999% kept T HB2 LYS+ 38 - HA GLU- 100 6.82 +/- 0.93 1.099% * 0.0602% (0.06 10.00 0.02 0.02) = 0.001% HB VAL 70 - HA LYS+ 38 11.50 +/- 0.79 0.038% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA LYS+ 38 16.13 +/- 0.55 0.004% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA LYS+ 38 14.50 +/- 0.33 0.008% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 17.44 +/- 0.98 0.003% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 20.21 +/- 0.44 0.001% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 100 12.08 +/- 0.93 0.028% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 100 15.86 +/- 0.67 0.005% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 100 14.67 +/- 0.70 0.008% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 38 28.23 +/- 0.39 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 19.28 +/- 0.61 0.002% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 18.53 +/- 1.16 0.002% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 100 25.20 +/- 0.59 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.06 A, kept. Peak 349 (1.88, 3.78, 58.04 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 208.6: * O T HB3 LYS+ 38 - HA LYS+ 38 2.46 +/- 0.03 98.479% * 98.2125% (1.00 10.00 5.62 208.56) = 99.999% kept T HB3 LYS+ 38 - HA GLU- 100 5.51 +/- 0.90 1.336% * 0.0593% (0.06 10.00 0.02 0.02) = 0.001% QB LYS+ 33 - HA LYS+ 38 7.87 +/- 0.33 0.095% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 38 12.04 +/- 0.30 0.007% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 38 14.92 +/- 1.00 0.002% * 0.2187% (0.22 10.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLU- 100 9.26 +/- 0.69 0.039% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 38 16.22 +/- 0.28 0.001% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 38 14.40 +/- 0.43 0.002% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 100 11.58 +/- 0.68 0.010% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HA LYS+ 38 25.89 +/- 0.45 0.000% * 0.6353% (0.65 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 38 15.71 +/- 0.33 0.001% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 100 10.60 +/- 0.45 0.016% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 100 13.42 +/- 0.45 0.004% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 100 13.35 +/- 0.32 0.004% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 38 26.31 +/- 0.57 0.000% * 0.0948% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 38 24.26 +/- 0.40 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 38 31.97 +/- 0.92 0.000% * 0.2731% (0.28 10.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HA GLU- 100 25.39 +/- 0.59 0.000% * 0.0384% (0.04 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 38 28.93 +/- 0.42 0.000% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 38 27.38 +/- 0.99 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 100 16.84 +/- 1.47 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLU- 100 21.91 +/- 0.61 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 100 24.57 +/- 0.60 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 100 24.29 +/- 1.06 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 100 26.46 +/- 0.44 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 100 30.68 +/- 0.82 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 350 (1.32, 3.78, 58.04 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 6.63, residual support = 208.5: * O T HG2 LYS+ 38 - HA LYS+ 38 2.51 +/- 0.30 94.824% * 98.4430% (1.00 10.00 6.63 208.56) = 99.990% kept T HG2 LYS+ 99 - HA LYS+ 38 5.89 +/- 0.41 0.761% * 0.9649% (0.98 10.00 0.02 0.02) = 0.008% T HG2 LYS+ 99 - HA GLU- 100 4.76 +/- 0.33 2.842% * 0.0583% (0.06 10.00 0.02 39.29) = 0.002% T HG2 LYS+ 38 - HA GLU- 100 5.91 +/- 0.94 0.738% * 0.0595% (0.06 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA LYS+ 38 10.11 +/- 0.31 0.027% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 100 8.37 +/- 1.12 0.696% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 38 11.48 +/- 0.94 0.024% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA GLU- 100 8.64 +/- 0.73 0.074% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 38 15.23 +/- 1.63 0.003% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 38 17.39 +/- 0.63 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 38 20.13 +/- 0.51 0.000% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 38 19.13 +/- 0.53 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 38 21.68 +/- 0.37 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 38 21.33 +/- 0.32 0.000% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA GLU- 100 17.13 +/- 0.55 0.001% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 38 28.48 +/- 0.44 0.000% * 0.0788% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA GLU- 100 16.99 +/- 0.51 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA GLU- 100 15.81 +/- 1.51 0.002% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA GLU- 100 17.72 +/- 0.51 0.001% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA GLU- 100 19.63 +/- 0.60 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA GLU- 100 19.37 +/- 0.41 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA GLU- 100 25.91 +/- 0.59 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.03 A, kept. Peak 351 (1.26, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.34, residual support = 208.5: * O T HG3 LYS+ 38 - HA LYS+ 38 3.22 +/- 0.43 63.775% * 98.9998% (1.00 10.00 6.34 208.56) = 99.974% kept QB ALA 34 - HA LYS+ 38 4.48 +/- 0.14 9.763% * 0.0793% (0.80 1.00 0.02 0.02) = 0.012% T HG3 LYS+ 99 - HA LYS+ 38 6.41 +/- 0.55 1.229% * 0.3716% (0.38 10.00 0.02 0.02) = 0.007% QG2 THR 39 - HA LYS+ 38 5.88 +/- 0.04 1.858% * 0.0888% (0.90 1.00 0.02 15.37) = 0.003% T HG3 LYS+ 99 - HA GLU- 100 5.21 +/- 0.34 4.115% * 0.0225% (0.02 10.00 0.02 39.29) = 0.001% QB ALA 34 - HA GLU- 100 4.30 +/- 0.68 17.628% * 0.0048% (0.05 1.00 0.02 0.02) = 0.001% T HG3 LYS+ 38 - HA GLU- 100 6.70 +/- 0.97 0.917% * 0.0598% (0.06 10.00 0.02 0.02) = 0.001% HG LEU 71 - HA LYS+ 38 9.74 +/- 1.18 0.115% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA GLU- 100 7.52 +/- 0.77 0.501% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA GLU- 100 10.07 +/- 1.05 0.084% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 38 17.57 +/- 0.71 0.003% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 38 20.42 +/- 0.74 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA LYS+ 38 19.32 +/- 0.74 0.002% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 38 23.88 +/- 0.72 0.000% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 38 21.69 +/- 0.73 0.001% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA GLU- 100 19.01 +/- 0.70 0.002% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA GLU- 100 18.31 +/- 0.79 0.002% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA GLU- 100 18.53 +/- 0.87 0.002% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA GLU- 100 21.40 +/- 0.87 0.001% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA GLU- 100 20.55 +/- 0.97 0.001% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.16 A, kept. Peak 352 (1.67, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.74, residual support = 208.6: * T QD LYS+ 38 - HA LYS+ 38 3.65 +/- 0.17 91.631% * 97.0123% (1.00 10.00 5.74 208.56) = 99.995% kept T QD LYS+ 38 - HA GLU- 100 5.99 +/- 0.87 6.275% * 0.0586% (0.06 10.00 0.02 0.02) = 0.004% QD LYS+ 102 - HA LYS+ 38 10.54 +/- 1.32 0.213% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA GLU- 100 7.32 +/- 0.80 1.823% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 38 20.05 +/- 0.86 0.004% * 0.8955% (0.92 10.00 0.02 0.02) = 0.000% T HB VAL 83 - HA LYS+ 38 20.19 +/- 0.53 0.003% * 0.9362% (0.97 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA LYS+ 38 20.64 +/- 0.81 0.003% * 0.3309% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 38 17.82 +/- 0.63 0.007% * 0.0870% (0.90 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HA GLU- 100 17.74 +/- 0.74 0.008% * 0.0566% (0.06 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 38 19.42 +/- 1.21 0.005% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA GLU- 100 20.90 +/- 1.10 0.003% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 38 29.89 +/- 0.72 0.000% * 0.2994% (0.31 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA GLU- 100 19.56 +/- 0.75 0.004% * 0.0200% (0.02 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA GLU- 100 16.26 +/- 0.56 0.012% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 38 27.59 +/- 0.62 0.001% * 0.0588% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA GLU- 100 19.20 +/- 0.94 0.005% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 38 27.85 +/- 0.27 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA GLU- 100 27.53 +/- 0.64 0.001% * 0.0181% (0.02 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA GLU- 100 25.58 +/- 0.57 0.001% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA GLU- 100 25.39 +/- 0.51 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.10 A, kept. Peak 353 (3.78, 2.18, 29.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 208.6: * O T HA LYS+ 38 - HB2 LYS+ 38 3.03 +/- 0.00 98.898% * 99.6785% (1.00 10.00 5.62 208.56) = 99.998% kept T HA GLU- 100 - HB2 LYS+ 38 6.82 +/- 0.93 1.100% * 0.2219% (0.22 10.00 0.02 0.02) = 0.002% HA VAL 24 - HB2 LYS+ 38 21.45 +/- 0.31 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 LYS+ 38 22.67 +/- 0.47 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 LYS+ 38 27.55 +/- 0.54 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 354 (2.18, 2.18, 29.57 ppm): 1 diagonal assignment: * HB2 LYS+ 38 - HB2 LYS+ 38 (1.00) kept Peak 355 (1.88, 2.18, 29.57 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 208.6: * O T HB3 LYS+ 38 - HB2 LYS+ 38 1.75 +/- 0.00 99.994% * 98.9214% (1.00 10.00 5.00 208.56) = 100.000% kept QB LYS+ 33 - HB2 LYS+ 38 9.15 +/- 0.39 0.005% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 LYS+ 38 14.27 +/- 0.34 0.000% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 LYS+ 38 13.92 +/- 0.90 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 LYS+ 38 18.08 +/- 0.30 0.000% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LYS+ 38 17.01 +/- 0.38 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 LYS+ 38 16.70 +/- 0.46 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% T HB3 GLN 90 - HB2 LYS+ 38 29.97 +/- 0.92 0.000% * 0.4815% (0.49 10.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 LYS+ 38 27.75 +/- 0.58 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 LYS+ 38 26.51 +/- 0.54 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LYS+ 38 26.74 +/- 0.38 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 LYS+ 38 30.98 +/- 0.42 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LYS+ 38 33.30 +/- 0.98 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 356 (1.32, 2.18, 29.57 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 208.6: * O T HG2 LYS+ 38 - HB2 LYS+ 38 2.87 +/- 0.21 99.427% * 98.5858% (1.00 10.00 5.63 208.56) = 99.995% kept T HG2 LYS+ 99 - HB2 LYS+ 38 7.00 +/- 0.34 0.538% * 0.9663% (0.98 10.00 0.02 0.02) = 0.005% HB2 LEU 31 - HB2 LYS+ 38 12.92 +/- 0.27 0.013% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 38 14.22 +/- 1.66 0.010% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 38 13.92 +/- 0.91 0.008% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 38 18.11 +/- 0.73 0.002% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 38 22.32 +/- 0.51 0.000% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 38 20.86 +/- 0.57 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 38 23.26 +/- 0.31 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 38 24.27 +/- 0.35 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 38 30.01 +/- 0.51 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 357 (1.26, 2.18, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.41, residual support = 208.6: * O T HG3 LYS+ 38 - HB2 LYS+ 38 2.52 +/- 0.31 98.620% * 99.1122% (1.00 10.00 5.41 208.56) = 99.998% kept T HG3 LYS+ 99 - HB2 LYS+ 38 7.41 +/- 0.50 0.204% * 0.3720% (0.38 10.00 0.02 0.02) = 0.001% QG2 THR 39 - HB2 LYS+ 38 5.95 +/- 0.18 0.748% * 0.0889% (0.90 1.00 0.02 15.37) = 0.001% QB ALA 34 - HB2 LYS+ 38 6.51 +/- 0.14 0.406% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 38 11.42 +/- 1.07 0.021% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 38 18.62 +/- 0.76 0.001% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 38 21.70 +/- 0.76 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HB2 LYS+ 38 21.26 +/- 0.76 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 38 25.82 +/- 0.78 0.000% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 38 23.49 +/- 0.79 0.000% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 359 (3.78, 1.88, 29.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 208.6: * O T HA LYS+ 38 - HB3 LYS+ 38 2.46 +/- 0.03 98.661% * 99.5407% (1.00 10.00 5.62 208.56) = 99.997% kept T HA GLU- 100 - HB3 LYS+ 38 5.51 +/- 0.90 1.338% * 0.2216% (0.22 10.00 0.02 0.02) = 0.003% HA VAL 24 - HB3 LYS+ 38 21.11 +/- 0.36 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 LYS+ 38 27.35 +/- 0.48 0.000% * 0.1536% (0.15 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 LYS+ 38 21.87 +/- 0.49 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 360 (2.18, 1.88, 29.57 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 208.6: * O T HB2 LYS+ 38 - HB3 LYS+ 38 1.75 +/- 0.00 99.998% * 99.2933% (1.00 10.00 5.00 208.56) = 100.000% kept HB VAL 70 - HB3 LYS+ 38 11.88 +/- 0.98 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 LYS+ 38 18.55 +/- 0.57 0.000% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 LYS+ 38 16.87 +/- 0.33 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% T HB2 GLN 90 - HB3 LYS+ 38 29.93 +/- 0.39 0.000% * 0.5224% (0.53 10.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 LYS+ 38 18.40 +/- 1.01 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 LYS+ 38 22.65 +/- 0.44 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 361 (1.88, 1.88, 29.57 ppm): 1 diagonal assignment: * HB3 LYS+ 38 - HB3 LYS+ 38 (1.00) kept Peak 362 (1.32, 1.88, 29.57 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 208.5: * O T HG2 LYS+ 38 - HB3 LYS+ 38 2.82 +/- 0.13 98.244% * 98.5858% (1.00 10.00 5.63 208.56) = 99.983% kept T HG2 LYS+ 99 - HB3 LYS+ 38 5.64 +/- 0.35 1.715% * 0.9663% (0.98 10.00 0.02 0.02) = 0.017% HB2 LEU 31 - HB3 LYS+ 38 12.51 +/- 0.33 0.013% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 38 12.83 +/- 0.95 0.016% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 38 14.08 +/- 1.69 0.009% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 38 17.98 +/- 0.64 0.002% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 38 21.31 +/- 0.55 0.001% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 38 20.53 +/- 0.51 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 38 22.76 +/- 0.30 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 38 23.83 +/- 0.38 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 38 29.05 +/- 0.52 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 363 (1.26, 1.88, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.41, residual support = 208.5: * O T HG3 LYS+ 38 - HB3 LYS+ 38 2.83 +/- 0.26 97.020% * 98.2829% (1.00 10.00 5.41 208.56) = 99.994% kept T HG3 LYS+ 99 - HB3 LYS+ 38 6.07 +/- 0.44 1.263% * 0.3689% (0.38 10.00 0.02 0.02) = 0.005% QB ALA 34 - HB3 LYS+ 38 6.27 +/- 0.15 0.935% * 0.0787% (0.80 1.00 0.02 0.02) = 0.001% QG2 THR 39 - HB3 LYS+ 38 6.46 +/- 0.12 0.755% * 0.0881% (0.90 1.00 0.02 15.37) = 0.001% HG LEU 71 - HB3 LYS+ 38 11.60 +/- 1.08 0.024% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% T QG2 ILE 56 - HB3 LYS+ 38 21.30 +/- 0.75 0.001% * 0.9297% (0.95 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 LYS+ 38 19.20 +/- 0.74 0.001% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HB3 LYS+ 38 21.28 +/- 0.74 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB3 LYS+ 38 25.05 +/- 0.77 0.000% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB3 LYS+ 38 23.35 +/- 0.76 0.000% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 364 (1.67, 1.88, 29.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 208.6: * O T QD LYS+ 38 - HB3 LYS+ 38 2.26 +/- 0.27 99.986% * 98.0597% (1.00 10.00 4.63 208.56) = 100.000% kept QD LYS+ 102 - HB3 LYS+ 38 10.84 +/- 1.42 0.013% * 0.0785% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 38 20.50 +/- 0.88 0.000% * 0.9052% (0.92 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB3 LYS+ 38 17.51 +/- 0.66 0.001% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB3 LYS+ 38 22.17 +/- 0.80 0.000% * 0.3345% (0.34 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LYS+ 38 18.71 +/- 1.24 0.000% * 0.0555% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 38 22.32 +/- 0.53 0.000% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LYS+ 38 30.32 +/- 0.83 0.000% * 0.3027% (0.31 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 38 28.80 +/- 0.66 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LYS+ 38 29.14 +/- 0.37 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 365 (3.78, 1.32, 25.69 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.63, residual support = 208.5: * O T HA LYS+ 38 - HG2 LYS+ 38 2.51 +/- 0.30 95.597% * 99.3217% (1.00 10.00 6.63 208.56) = 99.994% kept T HA LYS+ 38 - HG2 LYS+ 99 5.89 +/- 0.41 0.778% * 0.2707% (0.27 10.00 0.02 0.02) = 0.002% T HA GLU- 100 - HG2 LYS+ 99 4.76 +/- 0.33 2.880% * 0.0603% (0.06 10.00 0.02 39.29) = 0.002% T HA GLU- 100 - HG2 LYS+ 38 5.91 +/- 0.94 0.743% * 0.2211% (0.22 10.00 0.02 0.02) = 0.002% HA VAL 24 - HG2 LYS+ 38 20.47 +/- 0.44 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG2 LYS+ 99 19.70 +/- 0.40 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 38 21.65 +/- 0.55 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 99 19.14 +/- 0.43 0.001% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 38 28.93 +/- 0.52 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 99 23.66 +/- 0.72 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 366 (2.18, 1.32, 25.69 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 208.6: * O T HB2 LYS+ 38 - HG2 LYS+ 38 2.87 +/- 0.21 99.358% * 99.4277% (1.00 10.00 5.63 208.56) = 99.999% kept T HB2 LYS+ 38 - HG2 LYS+ 99 7.00 +/- 0.34 0.538% * 0.2710% (0.27 10.00 0.02 0.02) = 0.001% HB VAL 70 - HG2 LYS+ 99 9.77 +/- 0.86 0.080% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 LYS+ 38 13.64 +/- 0.80 0.010% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 38 17.12 +/- 0.51 0.002% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 38 15.48 +/- 0.42 0.005% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 38 18.98 +/- 1.06 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 99 19.27 +/- 0.73 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 38 21.38 +/- 0.46 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 99 17.91 +/- 0.55 0.002% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 99 18.00 +/- 0.76 0.002% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 99 22.60 +/- 0.45 0.000% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 38 30.42 +/- 0.52 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 99 25.92 +/- 0.44 0.000% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 367 (1.88, 1.32, 25.69 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 208.6: * O T HB3 LYS+ 38 - HG2 LYS+ 38 2.82 +/- 0.13 98.024% * 98.9095% (1.00 10.00 5.63 208.56) = 99.995% kept T HB3 LYS+ 38 - HG2 LYS+ 99 5.64 +/- 0.35 1.711% * 0.2696% (0.27 10.00 0.02 0.02) = 0.005% QB LYS+ 33 - HG2 LYS+ 38 8.76 +/- 0.31 0.115% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 38 13.81 +/- 0.29 0.007% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 99 10.46 +/- 0.41 0.039% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 LYS+ 99 11.42 +/- 0.61 0.024% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 99 10.48 +/- 0.36 0.039% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 99 12.49 +/- 0.32 0.013% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 99 13.81 +/- 0.53 0.007% * 0.0255% (0.26 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 38 18.29 +/- 0.47 0.001% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 38 16.27 +/- 0.69 0.003% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 38 16.36 +/- 0.92 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 99 14.22 +/- 1.80 0.010% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 38 17.94 +/- 0.54 0.001% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 99 22.87 +/- 0.58 0.000% * 0.0260% (0.26 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 38 25.97 +/- 0.46 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 38 28.78 +/- 0.64 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 38 28.20 +/- 0.48 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 99 23.02 +/- 0.69 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 99 23.62 +/- 0.33 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 38 31.34 +/- 0.64 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 99 25.80 +/- 0.57 0.000% * 0.0225% (0.23 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 38 29.56 +/- 1.08 0.000% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 99 24.97 +/- 0.52 0.000% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 38 34.39 +/- 0.98 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 99 29.31 +/- 0.79 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 368 (1.32, 1.32, 25.69 ppm): 2 diagonal assignments: * HG2 LYS+ 38 - HG2 LYS+ 38 (1.00) kept HG2 LYS+ 99 - HG2 LYS+ 99 (0.27) kept Peak 369 (1.26, 1.32, 25.69 ppm): 20 chemical-shift based assignments, quality = 0.917, support = 6.44, residual support = 205.6: * O T HG3 LYS+ 38 - HG2 LYS+ 38 1.75 +/- 0.00 49.955% * 89.3422% (1.00 10.00 6.43 208.56) = 90.721% kept O T HG3 LYS+ 99 - HG2 LYS+ 99 1.75 +/- 0.00 49.955% * 9.1383% (0.10 10.00 6.59 176.61) = 9.279% kept T HG3 LYS+ 99 - HG2 LYS+ 38 8.24 +/- 0.54 0.005% * 0.3353% (0.38 10.00 0.02 0.02) = 0.000% QB ALA 34 - HG2 LYS+ 38 6.34 +/- 0.27 0.023% * 0.0715% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HG2 LYS+ 99 8.12 +/- 0.73 0.006% * 0.2435% (0.27 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HG2 LYS+ 38 7.37 +/- 0.12 0.009% * 0.0801% (0.90 1.00 0.02 15.37) = 0.000% QB ALA 34 - HG2 LYS+ 99 6.12 +/- 0.40 0.030% * 0.0195% (0.22 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HG2 LYS+ 99 6.88 +/- 0.54 0.015% * 0.0218% (0.24 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 38 11.78 +/- 1.20 0.001% * 0.0276% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 99 11.10 +/- 1.09 0.001% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 38 23.97 +/- 0.77 0.000% * 0.3048% (0.34 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 99 20.63 +/- 0.96 0.000% * 0.0831% (0.09 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 38 19.31 +/- 0.74 0.000% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 99 17.82 +/- 0.60 0.000% * 0.0230% (0.26 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 38 22.48 +/- 0.80 0.000% * 0.0845% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 38 20.55 +/- 0.83 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 99 18.87 +/- 0.72 0.000% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 38 25.82 +/- 0.67 0.000% * 0.0801% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 99 21.26 +/- 0.92 0.000% * 0.0218% (0.24 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 99 20.74 +/- 0.83 0.000% * 0.0109% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 370 (1.67, 1.32, 25.69 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 208.6: * O T QD LYS+ 38 - HG2 LYS+ 38 2.35 +/- 0.15 99.640% * 96.4250% (1.00 10.00 5.75 208.56) = 99.999% kept T QD LYS+ 38 - HG2 LYS+ 99 6.68 +/- 0.63 0.231% * 0.2628% (0.27 10.00 0.02 0.02) = 0.001% T QD LYS+ 102 - HG2 LYS+ 99 7.96 +/- 1.36 0.110% * 0.2104% (0.22 10.00 0.02 1.24) = 0.000% T QD LYS+ 102 - HG2 LYS+ 38 11.49 +/- 1.51 0.011% * 0.7721% (0.80 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 38 21.74 +/- 0.93 0.000% * 0.8901% (0.92 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 99 12.47 +/- 0.70 0.005% * 0.0236% (0.24 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 99 19.17 +/- 0.81 0.000% * 0.2426% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 38 22.97 +/- 0.84 0.000% * 0.3289% (0.34 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 99 19.30 +/- 0.98 0.000% * 0.0896% (0.09 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 99 14.98 +/- 1.04 0.002% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 38 19.92 +/- 0.74 0.000% * 0.0865% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 38 22.15 +/- 0.53 0.000% * 0.0931% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 38 21.31 +/- 1.23 0.000% * 0.0546% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 99 19.74 +/- 0.50 0.000% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 99 25.08 +/- 0.74 0.000% * 0.0811% (0.08 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 38 32.27 +/- 0.76 0.000% * 0.2976% (0.31 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 38 30.05 +/- 0.73 0.000% * 0.0585% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 99 24.53 +/- 0.63 0.000% * 0.0159% (0.17 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 38 30.27 +/- 0.47 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 99 24.71 +/- 0.55 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 371 (3.78, 1.26, 25.69 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.34, residual support = 208.5: * O T HA LYS+ 38 - HG3 LYS+ 38 3.22 +/- 0.43 90.143% * 99.5416% (1.00 10.00 6.34 208.56) = 99.993% kept T HA GLU- 100 - HG3 LYS+ 38 6.70 +/- 0.97 1.384% * 0.2216% (0.22 10.00 0.02 0.02) = 0.003% T HA LYS+ 38 - HG3 LYS+ 99 6.41 +/- 0.55 1.953% * 0.1039% (0.10 10.00 0.02 0.02) = 0.002% T HA GLU- 100 - HG3 LYS+ 99 5.21 +/- 0.34 6.513% * 0.0231% (0.02 10.00 0.02 39.29) = 0.002% HA VAL 24 - HG3 LYS+ 38 21.38 +/- 0.53 0.001% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 38 22.61 +/- 0.87 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG3 LYS+ 99 20.00 +/- 0.87 0.002% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 99 19.34 +/- 0.56 0.002% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 38 29.29 +/- 0.45 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 99 23.60 +/- 0.86 0.001% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 372 (2.18, 1.26, 25.69 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.41, residual support = 208.6: * O T HB2 LYS+ 38 - HG3 LYS+ 38 2.52 +/- 0.31 99.666% * 99.6340% (1.00 10.00 5.41 208.56) = 100.000% kept T HB2 LYS+ 38 - HG3 LYS+ 99 7.41 +/- 0.50 0.207% * 0.1040% (0.10 10.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 LYS+ 99 9.85 +/- 1.79 0.114% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 LYS+ 38 13.79 +/- 0.83 0.006% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 38 17.93 +/- 0.61 0.001% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 38 16.21 +/- 0.39 0.002% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 38 19.13 +/- 1.03 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 38 22.25 +/- 0.66 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 99 19.68 +/- 1.24 0.001% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 99 18.36 +/- 0.95 0.001% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 99 18.19 +/- 1.61 0.001% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 38 31.27 +/- 0.79 0.000% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 99 22.97 +/- 0.90 0.000% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 99 25.92 +/- 0.60 0.000% * 0.0055% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 373 (1.88, 1.26, 25.69 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.41, residual support = 208.6: * O T HB3 LYS+ 38 - HG3 LYS+ 38 2.83 +/- 0.26 98.447% * 98.2474% (1.00 10.00 5.41 208.56) = 99.999% kept T HB3 LYS+ 38 - HG3 LYS+ 99 6.07 +/- 0.44 1.284% * 0.1025% (0.10 10.00 0.02 0.02) = 0.001% QB LYS+ 33 - HG3 LYS+ 38 9.22 +/- 0.47 0.101% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 38 14.57 +/- 0.46 0.006% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 99 10.22 +/- 0.26 0.050% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 99 10.40 +/- 0.42 0.046% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 99 12.39 +/- 0.19 0.015% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 LYS+ 99 11.83 +/- 0.89 0.023% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 38 29.27 +/- 0.61 0.000% * 0.9482% (0.97 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 38 16.13 +/- 0.84 0.003% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 99 14.19 +/- 1.03 0.008% * 0.0097% (0.10 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 38 18.88 +/- 0.62 0.001% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 38 17.00 +/- 0.86 0.002% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 38 18.36 +/- 0.56 0.001% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 99 22.77 +/- 0.97 0.000% * 0.0989% (0.10 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 99 14.28 +/- 1.98 0.010% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 38 26.80 +/- 0.72 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 38 28.43 +/- 0.52 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 38 32.03 +/- 0.50 0.000% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 38 30.41 +/- 1.23 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 99 22.94 +/- 0.95 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 99 23.76 +/- 0.54 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 99 25.74 +/- 0.68 0.000% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 99 24.97 +/- 0.72 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 38 34.86 +/- 0.94 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 99 29.24 +/- 1.44 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 374 (1.32, 1.26, 25.69 ppm): 22 chemical-shift based assignments, quality = 0.917, support = 6.44, residual support = 205.6: * O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.991% * 89.3736% (1.00 10.00 6.43 208.56) = 90.721% kept O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.991% * 9.1415% (0.10 10.00 6.59 176.61) = 9.279% kept T HG2 LYS+ 99 - HG3 LYS+ 38 8.12 +/- 0.73 0.006% * 0.8760% (0.98 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 8.24 +/- 0.54 0.005% * 0.0933% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 12.55 +/- 0.47 0.000% * 0.0649% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.82 +/- 0.88 0.005% * 0.0014% (0.02 1.00 0.02 15.58) = 0.000% HG LEU 98 - HG3 LYS+ 38 14.51 +/- 1.38 0.000% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 12.57 +/- 0.89 0.000% * 0.0068% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 16.06 +/- 1.70 0.000% * 0.0199% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 99 11.90 +/- 1.42 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 19.98 +/- 0.67 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 22.56 +/- 0.81 0.000% * 0.0747% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 14.68 +/- 1.05 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 23.57 +/- 0.55 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 17.58 +/- 0.50 0.000% * 0.0078% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 22.12 +/- 0.61 0.000% * 0.0305% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 24.54 +/- 0.60 0.000% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 23.90 +/- 0.49 0.000% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 17.20 +/- 0.94 0.000% * 0.0032% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 31.36 +/- 0.68 0.000% * 0.0716% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 19.75 +/- 0.54 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 21.68 +/- 0.59 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 375 (1.26, 1.26, 25.69 ppm): 2 diagonal assignments: * HG3 LYS+ 38 - HG3 LYS+ 38 (1.00) kept HG3 LYS+ 99 - HG3 LYS+ 99 (0.04) kept Peak 376 (1.67, 1.26, 25.69 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.42, residual support = 208.6: * O T QD LYS+ 38 - HG3 LYS+ 38 2.40 +/- 0.14 99.605% * 97.6899% (1.00 10.00 5.42 208.56) = 100.000% kept T QD LYS+ 38 - HG3 LYS+ 99 7.05 +/- 0.68 0.201% * 0.1019% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 99 7.97 +/- 1.37 0.173% * 0.0816% (0.08 10.00 0.02 1.24) = 0.000% QD LYS+ 102 - HG3 LYS+ 38 12.07 +/- 1.59 0.009% * 0.0782% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 38 21.78 +/- 0.90 0.000% * 0.9018% (0.92 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 99 12.17 +/- 0.58 0.007% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 38 23.54 +/- 0.87 0.000% * 0.3332% (0.34 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 99 19.22 +/- 1.41 0.000% * 0.0941% (0.10 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 38 20.13 +/- 0.73 0.000% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 99 19.43 +/- 1.15 0.000% * 0.0348% (0.04 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 38 21.23 +/- 1.26 0.000% * 0.0553% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 99 14.75 +/- 1.04 0.002% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 38 23.06 +/- 0.88 0.000% * 0.0943% (0.97 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 38 32.71 +/- 1.00 0.000% * 0.3015% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 99 19.96 +/- 0.73 0.000% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 99 24.84 +/- 0.80 0.000% * 0.0315% (0.03 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 38 30.64 +/- 0.66 0.000% * 0.0593% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 99 24.47 +/- 0.84 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 38 30.95 +/- 0.51 0.000% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 99 24.67 +/- 0.86 0.000% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 377 (3.78, 1.67, 29.90 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.74, residual support = 208.5: * T HA LYS+ 38 - QD LYS+ 38 3.65 +/- 0.17 92.968% * 98.6212% (1.00 10.00 5.74 208.56) = 99.984% kept T HA GLU- 100 - QD LYS+ 38 5.99 +/- 0.87 6.409% * 0.2196% (0.22 10.00 0.02 0.02) = 0.015% T HD2 PRO 58 - HD2 LYS+ 74 9.87 +/- 0.66 0.265% * 0.0334% (0.03 10.00 0.02 0.02) = 0.000% T HD2 PRO 58 - QD LYS+ 65 10.63 +/- 0.89 0.201% * 0.0278% (0.03 10.00 0.02 0.02) = 0.000% T HA VAL 83 - HD2 LYS+ 74 14.04 +/- 0.76 0.034% * 0.0428% (0.04 10.00 0.02 0.02) = 0.000% HA VAL 24 - HD2 LYS+ 74 12.82 +/- 0.80 0.057% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - QD LYS+ 65 20.05 +/- 0.86 0.004% * 0.1802% (0.18 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 74 20.64 +/- 0.81 0.003% * 0.2163% (0.22 10.00 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 38 20.69 +/- 0.54 0.003% * 0.1952% (0.20 10.00 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 38 20.02 +/- 0.41 0.003% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 74 19.56 +/- 0.75 0.004% * 0.0481% (0.05 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - QD LYS+ 65 20.90 +/- 1.10 0.003% * 0.0401% (0.04 10.00 0.02 0.02) = 0.000% T HD2 PRO 58 - QD LYS+ 38 26.53 +/- 0.47 0.001% * 0.1522% (0.15 10.00 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 65 23.14 +/- 0.81 0.002% * 0.0357% (0.04 10.00 0.02 0.02) = 0.000% HD2 PRO 58 - HD2 LYS+ 111 13.51 +/- 0.79 0.039% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 65 21.12 +/- 1.00 0.003% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 111 29.89 +/- 0.72 0.000% * 0.0742% (0.08 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 111 27.53 +/- 0.64 0.001% * 0.0165% (0.02 10.00 0.02 0.02) = 0.000% HA VAL 24 - HD2 LYS+ 111 27.19 +/- 0.59 0.001% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HA VAL 83 - HD2 LYS+ 111 23.72 +/- 0.62 0.001% * 0.0015% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 378 (2.18, 1.67, 29.90 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 208.6: * O HB2 LYS+ 38 - QD LYS+ 38 2.73 +/- 0.30 87.314% * 98.3042% (1.00 4.63 208.56) = 99.997% kept QG GLN 17 - QD LYS+ 65 5.61 +/- 2.04 12.563% * 0.0193% (0.05 0.02 0.02) = 0.003% QG GLN 17 - HD2 LYS+ 74 10.25 +/- 1.14 0.049% * 0.0232% (0.05 0.02 0.02) = 0.000% HB VAL 70 - QD LYS+ 38 12.73 +/- 0.92 0.010% * 0.0840% (0.20 0.02 0.02) = 0.000% HB VAL 70 - QD LYS+ 65 10.53 +/- 0.97 0.035% * 0.0153% (0.04 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 38 17.31 +/- 0.54 0.002% * 0.3082% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 38 15.90 +/- 0.48 0.003% * 0.1448% (0.34 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 74 12.99 +/- 1.21 0.010% * 0.0184% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 74 15.37 +/- 1.26 0.003% * 0.0490% (0.12 0.02 0.02) = 0.000% QG GLN 17 - QD LYS+ 38 18.05 +/- 1.09 0.001% * 0.1058% (0.25 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 74 17.04 +/- 1.14 0.002% * 0.0676% (0.16 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 38 21.05 +/- 0.44 0.000% * 0.1448% (0.34 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 74 16.60 +/- 0.78 0.002% * 0.0317% (0.07 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 74 17.05 +/- 0.69 0.002% * 0.0317% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 38 - QD LYS+ 65 20.01 +/- 0.92 0.001% * 0.0775% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 74 22.32 +/- 0.81 0.000% * 0.0931% (0.22 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 111 18.37 +/- 1.70 0.001% * 0.0168% (0.04 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 65 21.75 +/- 1.43 0.000% * 0.0563% (0.13 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 38 28.22 +/- 0.50 0.000% * 0.2233% (0.53 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 65 20.34 +/- 1.20 0.001% * 0.0264% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 65 24.87 +/- 0.88 0.000% * 0.0408% (0.10 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 65 23.44 +/- 1.19 0.000% * 0.0264% (0.06 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 111 22.16 +/- 0.92 0.000% * 0.0063% (0.01 0.02 0.02) = 0.000% QG GLN 17 - HD2 LYS+ 111 24.00 +/- 0.70 0.000% * 0.0080% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 111 31.22 +/- 0.80 0.000% * 0.0319% (0.08 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 111 32.87 +/- 0.70 0.000% * 0.0232% (0.05 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 111 32.61 +/- 0.55 0.000% * 0.0109% (0.03 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 111 32.79 +/- 0.69 0.000% * 0.0109% (0.03 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 379 (1.88, 1.67, 29.90 ppm): 52 chemical-shift based assignments, quality = 1.0, support = 4.63, residual support = 208.6: * O T HB3 LYS+ 38 - QD LYS+ 38 2.26 +/- 0.27 99.723% * 98.4611% (1.00 10.00 4.63 208.56) = 100.000% kept QB LYS+ 33 - QD LYS+ 38 9.63 +/- 0.49 0.032% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 65 8.44 +/- 0.98 0.098% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 74 10.07 +/- 1.03 0.018% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HD2 LYS+ 111 11.96 +/- 0.35 0.006% * 0.0449% (0.05 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 38 14.18 +/- 0.30 0.002% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HD2 LYS+ 74 14.94 +/- 0.84 0.002% * 0.0888% (0.09 10.00 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 111 9.58 +/- 0.65 0.025% * 0.0072% (0.07 1.00 0.02 2.28) = 0.000% HB3 GLN 30 - HD2 LYS+ 74 11.89 +/- 0.77 0.009% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 65 9.45 +/- 1.19 0.029% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD2 LYS+ 74 12.62 +/- 1.32 0.006% * 0.0180% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 74 11.67 +/- 0.68 0.007% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 LYS+ 74 12.11 +/- 0.66 0.006% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 38 14.84 +/- 1.09 0.002% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 38 16.70 +/- 0.49 0.001% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QD LYS+ 65 20.50 +/- 0.88 0.000% * 0.1799% (0.18 10.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 65 14.64 +/- 0.82 0.002% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD2 LYS+ 111 11.86 +/- 1.21 0.006% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 38 14.70 +/- 0.86 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 74 22.17 +/- 0.80 0.000% * 0.2159% (0.22 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 74 14.10 +/- 0.77 0.003% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 38 15.94 +/- 0.52 0.001% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 74 12.79 +/- 1.16 0.004% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 74 15.13 +/- 1.18 0.002% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 65 16.57 +/- 1.24 0.001% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 111 15.02 +/- 1.05 0.002% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 65 15.62 +/- 1.03 0.001% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 65 15.48 +/- 1.24 0.002% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 74 15.65 +/- 0.62 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 65 17.38 +/- 0.62 0.001% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 38 26.35 +/- 0.54 0.000% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 38 24.47 +/- 0.43 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 65 20.44 +/- 1.17 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 38 25.73 +/- 0.52 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 111 14.80 +/- 0.78 0.002% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 111 17.80 +/- 2.22 0.001% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 111 15.08 +/- 1.89 0.002% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 65 17.69 +/- 0.56 0.001% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 74 17.68 +/- 1.26 0.001% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 74 18.33 +/- 0.83 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 38 28.82 +/- 0.47 0.000% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 38 27.42 +/- 0.92 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 111 30.32 +/- 0.83 0.000% * 0.0741% (0.08 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 65 22.87 +/- 0.77 0.000% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 65 24.56 +/- 0.81 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 111 22.18 +/- 0.82 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 65 22.89 +/- 0.61 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 38 31.56 +/- 0.84 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 111 20.06 +/- 0.70 0.000% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 LYS+ 111 27.00 +/- 0.51 0.000% * 0.0070% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 LYS+ 111 27.78 +/- 0.49 0.000% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 111 26.29 +/- 2.52 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.01 A, kept. Peak 380 (1.32, 1.67, 29.90 ppm): 44 chemical-shift based assignments, quality = 0.983, support = 5.76, residual support = 210.5: * O T HG2 LYS+ 38 - QD LYS+ 38 2.35 +/- 0.15 57.998% * 91.2181% (1.00 10.00 5.75 208.56) = 98.154% kept O T HG2 LYS+ 111 - HD2 LYS+ 111 2.88 +/- 0.11 18.048% * 5.4974% (0.06 10.00 6.21 315.20) = 1.841% kept HB3 ASP- 44 - HD2 LYS+ 74 3.24 +/- 0.93 23.687% * 0.0068% (0.07 1.00 0.02 5.08) = 0.003% T HG2 LYS+ 99 - QD LYS+ 38 6.68 +/- 0.63 0.125% * 0.8941% (0.98 10.00 0.02 0.02) = 0.002% QG2 THR 77 - HD2 LYS+ 74 7.59 +/- 0.68 0.058% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.39 +/- 0.52 0.032% * 0.0075% (0.08 1.00 0.02 1.45) = 0.000% HB2 LEU 31 - QD LYS+ 38 12.14 +/- 0.41 0.003% * 0.0662% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 74 9.24 +/- 0.88 0.019% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 74 10.59 +/- 1.02 0.009% * 0.0113% (0.12 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HD2 LYS+ 74 17.34 +/- 0.72 0.000% * 0.1602% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 74 19.30 +/- 0.98 0.000% * 0.1961% (0.21 10.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 13.03 +/- 0.96 0.003% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 13.81 +/- 1.57 0.002% * 0.0203% (0.22 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 19.17 +/- 0.81 0.000% * 0.1633% (0.18 10.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 74 14.42 +/- 0.69 0.001% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.23 +/- 0.67 0.003% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 21.05 +/- 0.98 0.000% * 0.1334% (0.15 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 27.75 +/- 0.65 0.000% * 0.7304% (0.80 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 21.74 +/- 0.93 0.000% * 0.1666% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 74 22.97 +/- 0.84 0.000% * 0.2000% (0.22 10.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 20.10 +/- 0.74 0.000% * 0.0762% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 18.19 +/- 0.59 0.000% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 74 15.73 +/- 0.81 0.001% * 0.0145% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 14.52 +/- 0.80 0.001% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.53 +/- 0.94 0.002% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 74 13.60 +/- 1.00 0.002% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 20.31 +/- 0.49 0.000% * 0.0311% (0.34 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.20 +/- 0.59 0.001% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 21.75 +/- 0.38 0.000% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 14.30 +/- 0.61 0.001% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 22.69 +/- 0.44 0.000% * 0.0516% (0.57 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 25.08 +/- 0.74 0.000% * 0.0673% (0.07 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.39 +/- 1.12 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 21.31 +/- 0.55 0.000% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 16.64 +/- 1.34 0.001% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 16.94 +/- 0.93 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 20.47 +/- 0.96 0.000% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 74 19.49 +/- 0.92 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.58 +/- 1.02 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 32.27 +/- 0.76 0.000% * 0.0687% (0.08 10.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 19.64 +/- 0.70 0.000% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 23.96 +/- 1.07 0.000% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 20.29 +/- 0.93 0.000% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 28.23 +/- 0.43 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 381 (1.26, 1.67, 29.90 ppm): 40 chemical-shift based assignments, quality = 0.971, support = 5.39, residual support = 207.6: * O T HG3 LYS+ 38 - QD LYS+ 38 2.40 +/- 0.14 69.244% * 91.1914% (1.00 10.00 5.42 208.56) = 96.854% kept O T HG2 LYS+ 74 - HD2 LYS+ 74 2.78 +/- 0.19 30.057% * 6.8213% (0.07 10.00 4.54 178.27) = 3.145% kept T HG3 LYS+ 99 - QD LYS+ 38 7.05 +/- 0.68 0.137% * 0.3423% (0.38 10.00 0.02 0.02) = 0.001% QB ALA 34 - QD LYS+ 38 6.99 +/- 0.19 0.120% * 0.0730% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 38 7.41 +/- 0.32 0.088% * 0.0818% (0.90 1.00 0.02 15.37) = 0.000% QG2 ILE 56 - HD2 LYS+ 74 6.51 +/- 0.96 0.243% * 0.0189% (0.21 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 12.91 +/- 1.24 0.004% * 0.0568% (0.06 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 9.82 +/- 0.64 0.017% * 0.0113% (0.12 1.00 0.02 8.47) = 0.000% QG2 ILE 56 - HD2 LYS+ 111 9.40 +/- 0.69 0.022% * 0.0065% (0.07 1.00 0.02 2.28) = 0.000% HG LEU 71 - QD LYS+ 38 12.13 +/- 1.10 0.005% * 0.0281% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 10.64 +/- 1.53 0.012% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 65 11.41 +/- 0.71 0.007% * 0.0158% (0.17 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 65 11.64 +/- 0.77 0.006% * 0.0149% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 12.35 +/- 0.89 0.004% * 0.0179% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 111 11.30 +/- 1.76 0.011% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 74 12.90 +/- 0.68 0.003% * 0.0160% (0.18 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 13.26 +/- 0.78 0.003% * 0.0179% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 74 11.85 +/- 1.17 0.006% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 74 12.28 +/- 0.58 0.004% * 0.0090% (0.10 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 22.72 +/- 0.65 0.000% * 0.3111% (0.34 10.00 0.02 0.02) = 0.000% QB ALA 34 - QD LYS+ 65 14.30 +/- 0.71 0.002% * 0.0133% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 65 21.78 +/- 0.90 0.000% * 0.1666% (0.18 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 19.43 +/- 1.15 0.000% * 0.0751% (0.08 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 19.22 +/- 1.41 0.000% * 0.0625% (0.07 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 18.84 +/- 0.81 0.000% * 0.0516% (0.57 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 23.54 +/- 0.87 0.000% * 0.2000% (0.22 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 20.71 +/- 0.67 0.000% * 0.0863% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 14.00 +/- 1.21 0.002% * 0.0051% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 38 19.94 +/- 0.81 0.000% * 0.0409% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 23.75 +/- 0.67 0.000% * 0.0818% (0.90 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 19.67 +/- 0.73 0.000% * 0.0234% (0.03 10.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 65 19.42 +/- 1.02 0.000% * 0.0149% (0.16 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 65 18.29 +/- 1.03 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 24.84 +/- 0.80 0.000% * 0.0258% (0.03 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 111 32.71 +/- 1.00 0.000% * 0.0686% (0.08 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 111 22.52 +/- 0.68 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 111 22.38 +/- 0.45 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 111 26.04 +/- 0.62 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 27.32 +/- 0.52 0.000% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 25.78 +/- 0.82 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 382 (1.67, 1.67, 29.90 ppm): 4 diagonal assignments: * QD LYS+ 38 - QD LYS+ 38 (1.00) kept QD LYS+ 65 - QD LYS+ 65 (0.17) kept HD2 LYS+ 74 - HD2 LYS+ 74 (0.07) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.02) kept Peak 383 (4.27, 4.27, 62.55 ppm): 2 diagonal assignments: * HA THR 39 - HA THR 39 (1.00) kept HA ILE 103 - HA ILE 103 (0.24) kept Peak 384 (3.86, 4.27, 62.55 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 33.9: * O T HB THR 39 - HA THR 39 3.05 +/- 0.02 93.967% * 98.6574% (1.00 10.00 3.00 33.90) = 99.994% kept HB3 SER 37 - HA THR 39 4.86 +/- 0.20 5.906% * 0.0952% (0.97 1.00 0.02 2.94) = 0.006% T HB THR 39 - HA ILE 103 12.81 +/- 0.30 0.017% * 0.3259% (0.33 10.00 0.02 0.02) = 0.000% HA GLN 30 - HA THR 39 11.07 +/- 0.43 0.042% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% QB SER 13 - HA THR 39 15.78 +/- 2.36 0.008% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HB THR 118 - HA ILE 103 11.57 +/- 0.36 0.032% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA ILE 103 13.70 +/- 0.49 0.012% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA ILE 103 15.50 +/- 0.35 0.005% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HB THR 118 - HA THR 39 17.96 +/- 0.45 0.002% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HA ILE 103 17.74 +/- 0.58 0.002% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 39 23.00 +/- 0.34 0.001% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA ILE 103 15.61 +/- 0.43 0.005% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA ILE 103 24.41 +/- 0.45 0.000% * 0.1006% (0.10 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 39 23.72 +/- 0.77 0.000% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA THR 39 29.96 +/- 0.54 0.000% * 0.3045% (0.31 10.00 0.02 0.02) = 0.000% QB SER 13 - HA ILE 103 24.03 +/- 2.16 0.000% * 0.0325% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 385 (1.26, 4.27, 62.55 ppm): 20 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 33.9: * O T QG2 THR 39 - HA THR 39 2.25 +/- 0.11 97.626% * 97.0314% (0.87 10.00 3.00 33.90) = 99.998% kept QB ALA 34 - HA THR 39 4.43 +/- 0.21 1.775% * 0.0934% (0.84 1.00 0.02 10.69) = 0.002% HG3 LYS+ 38 - HA THR 39 6.68 +/- 0.14 0.152% * 0.1116% (1.00 1.00 0.02 15.37) = 0.000% HG3 LYS+ 99 - HA THR 39 6.46 +/- 0.94 0.271% * 0.0382% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA THR 39 7.80 +/- 0.84 0.077% * 0.0311% (0.28 1.00 0.02 0.02) = 0.000% T QG2 THR 39 - HA ILE 103 11.25 +/- 0.35 0.007% * 0.3206% (0.29 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 103 8.73 +/- 0.29 0.031% * 0.0309% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 103 8.07 +/- 0.34 0.051% * 0.0126% (0.11 1.00 0.02 0.02) = 0.000% T QB ALA 91 - HA ILE 103 15.35 +/- 0.78 0.001% * 0.3206% (0.29 10.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA THR 39 19.11 +/- 0.78 0.000% * 0.5445% (0.49 10.00 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 39 22.92 +/- 0.87 0.000% * 0.9703% (0.87 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA THR 39 14.75 +/- 0.78 0.001% * 0.0589% (0.53 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA ILE 103 18.70 +/- 0.65 0.000% * 0.1799% (0.16 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA ILE 103 14.33 +/- 0.76 0.002% * 0.0357% (0.32 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 103 14.97 +/- 0.85 0.001% * 0.0369% (0.33 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 39 18.06 +/- 0.74 0.000% * 0.1080% (0.97 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 103 12.79 +/- 0.71 0.003% * 0.0103% (0.09 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA THR 39 19.24 +/- 0.84 0.000% * 0.0345% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 103 17.59 +/- 0.84 0.000% * 0.0114% (0.10 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 103 19.79 +/- 0.48 0.000% * 0.0194% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 386 (4.27, 3.86, 70.88 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 33.9: * O T HA THR 39 - HB THR 39 3.05 +/- 0.02 99.961% * 98.7925% (1.00 10.00 3.00 33.90) = 100.000% kept T HA ILE 103 - HB THR 39 12.81 +/- 0.30 0.018% * 0.7174% (0.73 10.00 0.02 0.02) = 0.000% HA MET 11 - HB THR 39 18.57 +/- 4.02 0.011% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB THR 39 15.14 +/- 0.35 0.007% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB THR 39 19.70 +/- 0.65 0.001% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB THR 39 23.79 +/- 0.52 0.000% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HA SER 85 - HB THR 39 23.37 +/- 0.40 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB THR 77 - HB THR 39 24.40 +/- 0.45 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB THR 39 29.91 +/- 0.59 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 387 (3.86, 3.86, 70.88 ppm): 1 diagonal assignment: * HB THR 39 - HB THR 39 (1.00) kept Peak 388 (1.26, 3.86, 70.88 ppm): 10 chemical-shift based assignments, quality = 0.86, support = 2.87, residual support = 28.4: * O T QG2 THR 39 - HB THR 39 2.16 +/- 0.02 75.197% * 50.3520% (0.87 10.00 2.85 33.90) = 76.494% kept T QB ALA 34 - HB THR 39 2.70 +/- 0.36 23.997% * 48.4853% (0.84 10.00 2.93 10.69) = 23.506% kept HG LEU 71 - HB THR 39 5.20 +/- 0.93 0.734% * 0.0161% (0.28 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB THR 39 8.32 +/- 1.03 0.030% * 0.1980% (0.34 10.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB THR 39 7.70 +/- 0.30 0.038% * 0.0579% (1.00 1.00 0.02 15.37) = 0.000% T QG2 THR 23 - HB THR 39 16.72 +/- 0.83 0.000% * 0.2825% (0.49 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB THR 39 12.37 +/- 0.71 0.002% * 0.0305% (0.53 1.00 0.02 0.02) = 0.000% T QB ALA 91 - HB THR 39 22.06 +/- 0.81 0.000% * 0.5035% (0.87 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB THR 39 17.43 +/- 0.83 0.000% * 0.0560% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB THR 39 17.39 +/- 0.80 0.000% * 0.0179% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 389 (4.27, 1.26, 21.81 ppm): 27 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 33.9: * O T HA THR 39 - QG2 THR 39 2.25 +/- 0.11 99.342% * 96.3159% (0.87 10.00 3.00 33.90) = 100.000% kept HB THR 77 - QB ALA 91 6.13 +/- 0.76 0.373% * 0.0276% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 23 7.06 +/- 0.82 0.142% * 0.0536% (0.48 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 39 11.25 +/- 0.35 0.007% * 0.6994% (0.63 10.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 91 7.78 +/- 0.90 0.082% * 0.0276% (0.25 1.00 0.02 0.02) = 0.000% T HB THR 77 - QG2 THR 23 12.65 +/- 0.60 0.004% * 0.3278% (0.30 10.00 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 91 10.48 +/- 0.62 0.011% * 0.0446% (0.40 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QB ALA 91 15.35 +/- 0.78 0.001% * 0.3303% (0.30 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 91 10.15 +/- 0.78 0.014% * 0.0239% (0.22 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 91 12.20 +/- 0.95 0.005% * 0.0451% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 39 12.50 +/- 0.46 0.004% * 0.0507% (0.46 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 39 15.22 +/- 3.09 0.004% * 0.0469% (0.42 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB ALA 91 12.37 +/- 1.18 0.005% * 0.0348% (0.31 1.00 0.02 0.02) = 0.000% T HA THR 39 - QG2 THR 23 19.11 +/- 0.78 0.000% * 0.5405% (0.49 10.00 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 23 18.70 +/- 0.65 0.000% * 0.3925% (0.35 10.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 39 15.63 +/- 0.63 0.001% * 0.0736% (0.66 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 23 13.76 +/- 0.44 0.002% * 0.0284% (0.26 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 23 14.31 +/- 0.45 0.002% * 0.0328% (0.30 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB ALA 91 22.92 +/- 0.87 0.000% * 0.4548% (0.41 10.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 23 18.96 +/- 3.90 0.001% * 0.0263% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 23 17.19 +/- 0.61 0.001% * 0.0413% (0.37 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 39 20.52 +/- 0.48 0.000% * 0.0955% (0.86 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 23 19.95 +/- 0.57 0.000% * 0.0530% (0.48 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 39 20.35 +/- 0.39 0.000% * 0.0584% (0.53 1.00 0.02 0.02) = 0.000% HB THR 77 - QG2 THR 39 20.68 +/- 0.55 0.000% * 0.0584% (0.53 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 39 24.48 +/- 0.52 0.000% * 0.0944% (0.85 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 91 31.21 +/- 3.01 0.000% * 0.0221% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 390 (3.86, 1.26, 21.81 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 2.85, residual support = 33.9: * O T HB THR 39 - QG2 THR 39 2.16 +/- 0.02 95.979% * 97.9974% (0.87 10.00 2.85 33.90) = 99.997% kept HB3 SER 37 - QG2 THR 39 4.03 +/- 0.15 2.331% * 0.0946% (0.84 1.00 0.02 2.94) = 0.002% HA ILE 89 - QB ALA 91 4.61 +/- 0.66 1.567% * 0.0447% (0.40 1.00 0.02 7.81) = 0.001% HB3 SER 82 - QG2 THR 23 8.59 +/- 0.74 0.028% * 0.0459% (0.41 1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 39 7.97 +/- 0.43 0.040% * 0.0244% (0.22 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 39 11.24 +/- 1.90 0.009% * 0.0978% (0.87 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 91 8.54 +/- 0.62 0.028% * 0.0143% (0.13 1.00 0.02 0.02) = 0.000% T HB THR 39 - QG2 THR 23 16.72 +/- 0.83 0.000% * 0.5499% (0.49 10.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 23 10.43 +/- 0.81 0.009% * 0.0137% (0.12 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 23 15.33 +/- 2.16 0.002% * 0.0549% (0.49 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QB ALA 91 13.01 +/- 0.76 0.002% * 0.0387% (0.34 1.00 0.02 0.02) = 0.000% HB THR 118 - QB ALA 91 13.29 +/- 1.41 0.002% * 0.0299% (0.26 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 39 14.85 +/- 0.50 0.001% * 0.0634% (0.56 1.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 23 15.39 +/- 0.64 0.001% * 0.0531% (0.47 1.00 0.02 0.02) = 0.000% T HB THR 39 - QB ALA 91 22.06 +/- 0.81 0.000% * 0.4628% (0.41 10.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 39 18.67 +/- 0.47 0.000% * 0.0946% (0.84 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 23 17.46 +/- 0.84 0.000% * 0.0531% (0.47 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QG2 THR 39 19.16 +/- 0.69 0.000% * 0.0819% (0.72 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 23 19.17 +/- 0.53 0.000% * 0.0170% (0.15 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 23 22.59 +/- 0.57 0.000% * 0.0356% (0.31 1.00 0.02 0.02) = 0.000% QB SER 13 - QB ALA 91 25.07 +/- 1.82 0.000% * 0.0462% (0.41 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QB ALA 91 24.58 +/- 0.76 0.000% * 0.0447% (0.40 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 39 23.62 +/- 0.51 0.000% * 0.0302% (0.27 1.00 0.02 0.02) = 0.000% HA GLN 30 - QB ALA 91 20.60 +/- 0.56 0.000% * 0.0115% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 391 (1.26, 1.26, 21.81 ppm): 3 diagonal assignments: * QG2 THR 39 - QG2 THR 39 (0.75) kept QB ALA 91 - QB ALA 91 (0.36) kept QG2 THR 23 - QG2 THR 23 (0.24) kept Peak 392 (4.40, 4.40, 56.43 ppm): 3 diagonal assignments: * HA LEU 40 - HA LEU 40 (1.00) kept HA GLU- 15 - HA GLU- 15 (0.76) kept HA ASN 35 - HA ASN 35 (0.14) kept Peak 393 (1.94, 4.40, 56.43 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 5.16, residual support = 100.7: * O T HB2 LEU 40 - HA LEU 40 2.72 +/- 0.21 95.321% * 97.9662% (1.00 10.00 5.16 100.73) = 99.998% kept HB3 GLU- 14 - HA GLU- 15 4.88 +/- 0.69 4.300% * 0.0386% (0.39 1.00 0.02 1.40) = 0.002% T HB2 LEU 40 - HA ASN 35 9.62 +/- 0.23 0.052% * 0.3673% (0.37 10.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA GLU- 15 9.71 +/- 1.82 0.099% * 0.1222% (0.12 10.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA LEU 40 9.80 +/- 1.67 0.074% * 0.1512% (0.15 10.00 0.02 0.02) = 0.000% T HB2 LEU 40 - HA GLU- 15 13.25 +/- 1.37 0.010% * 0.7922% (0.81 10.00 0.02 0.02) = 0.000% HB VAL 18 - HA GLU- 15 8.77 +/- 0.22 0.094% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA LEU 40 11.97 +/- 0.21 0.015% * 0.0784% (0.80 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA GLU- 15 12.90 +/- 1.72 0.020% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HA ASN 35 15.76 +/- 0.94 0.003% * 0.0567% (0.06 10.00 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 40 14.93 +/- 1.42 0.005% * 0.0334% (0.34 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA ASN 35 15.93 +/- 0.29 0.003% * 0.0294% (0.30 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA LEU 40 17.88 +/- 1.44 0.001% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 15 18.71 +/- 0.99 0.001% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA ASN 35 18.61 +/- 1.73 0.001% * 0.0179% (0.18 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA LEU 40 23.58 +/- 3.54 0.000% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 15 24.08 +/- 1.32 0.000% * 0.0481% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA ASN 35 19.34 +/- 1.34 0.001% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA ASN 35 22.65 +/- 4.10 0.001% * 0.0113% (0.12 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 40 26.67 +/- 0.81 0.000% * 0.0594% (0.61 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA ASN 35 32.26 +/- 0.84 0.000% * 0.0223% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 394 (1.48, 4.40, 56.43 ppm): 30 chemical-shift based assignments, quality = 0.889, support = 5.4, residual support = 100.7: * O T HB3 LEU 40 - HA LEU 40 2.78 +/- 0.31 63.113% * 70.6117% (1.00 10.00 5.42 100.73) = 82.311% kept O T HG LEU 40 - HA LEU 40 3.07 +/- 0.32 36.138% * 26.5014% (0.38 10.00 5.28 100.73) = 17.689% kept HG LEU 67 - HA GLU- 15 10.71 +/- 3.07 0.520% * 0.0278% (0.39 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA ASN 35 9.72 +/- 0.37 0.036% * 0.2647% (0.37 10.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 15 13.09 +/- 1.81 0.011% * 0.5710% (0.81 10.00 0.02 0.02) = 0.000% T HG LEU 40 - HA ASN 35 10.25 +/- 0.49 0.025% * 0.0994% (0.14 10.00 0.02 0.02) = 0.000% HG LEU 67 - HA LEU 40 10.42 +/- 1.29 0.036% * 0.0344% (0.49 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA LEU 40 18.23 +/- 1.16 0.001% * 0.6518% (0.92 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA GLU- 15 10.28 +/- 0.67 0.030% * 0.0159% (0.22 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA LEU 40 16.98 +/- 0.95 0.001% * 0.2650% (0.38 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 15 10.34 +/- 1.02 0.029% * 0.0127% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA LEU 40 13.56 +/- 0.65 0.006% * 0.0652% (0.92 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 15 11.85 +/- 0.86 0.012% * 0.0300% (0.43 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LEU 40 12.11 +/- 2.13 0.018% * 0.0124% (0.18 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA GLU- 15 20.77 +/- 1.35 0.000% * 0.2143% (0.30 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 40 13.78 +/- 0.30 0.005% * 0.0196% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA GLU- 15 14.63 +/- 1.47 0.004% * 0.0214% (0.30 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 40 16.26 +/- 0.56 0.002% * 0.0372% (0.53 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ASN 35 13.18 +/- 0.17 0.006% * 0.0074% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA GLU- 15 18.83 +/- 0.58 0.001% * 0.0527% (0.75 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA ASN 35 24.99 +/- 1.31 0.000% * 0.2444% (0.35 10.00 0.02 0.02) = 0.000% HG LEU 67 - HA ASN 35 16.31 +/- 1.09 0.002% * 0.0129% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 40 16.64 +/- 0.80 0.002% * 0.0157% (0.22 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ASN 35 23.58 +/- 0.87 0.000% * 0.0994% (0.14 10.00 0.02 0.02) = 0.000% HG LEU 115 - HA GLU- 15 21.60 +/- 0.92 0.000% * 0.0527% (0.75 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA ASN 35 19.62 +/- 0.63 0.001% * 0.0244% (0.35 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ASN 35 19.84 +/- 0.48 0.001% * 0.0139% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 15 21.44 +/- 1.88 0.000% * 0.0100% (0.14 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ASN 35 19.06 +/- 2.05 0.001% * 0.0046% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ASN 35 22.16 +/- 0.90 0.000% * 0.0059% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 395 (4.40, 1.94, 42.31 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.16, residual support = 100.7: * O T HA LEU 40 - HB2 LEU 40 2.72 +/- 0.21 95.752% * 98.0349% (1.00 10.00 5.16 100.73) = 99.999% kept HA LYS+ 99 - HB2 LEU 40 4.98 +/- 0.33 3.373% * 0.0244% (0.25 1.00 0.02 15.03) = 0.001% T HA ASN 35 - HB2 LEU 40 9.62 +/- 0.23 0.052% * 0.3679% (0.38 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 LEU 40 13.25 +/- 1.37 0.010% * 0.9274% (0.95 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 LEU 67 9.71 +/- 1.82 0.101% * 0.0855% (0.09 10.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 LEU 67 9.80 +/- 1.67 0.073% * 0.0904% (0.09 10.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 40 10.08 +/- 1.28 0.048% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 40 10.47 +/- 0.16 0.031% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 67 7.83 +/- 1.42 0.334% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 67 8.98 +/- 1.80 0.160% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 40 13.48 +/- 1.00 0.009% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 40 17.15 +/- 0.49 0.002% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 67 12.15 +/- 0.89 0.015% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 40 18.78 +/- 1.93 0.001% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB2 LEU 67 15.76 +/- 0.94 0.003% * 0.0339% (0.03 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 LEU 67 12.05 +/- 1.98 0.023% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 40 18.69 +/- 0.82 0.001% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 67 15.62 +/- 1.74 0.004% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 40 20.18 +/- 0.36 0.001% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 67 14.75 +/- 0.88 0.004% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 67 15.60 +/- 1.44 0.004% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 67 18.57 +/- 0.97 0.001% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 396 (1.94, 1.94, 42.31 ppm): 2 diagonal assignments: * HB2 LEU 40 - HB2 LEU 40 (1.00) kept HB2 LEU 67 - HB2 LEU 67 (0.01) kept Peak 397 (1.48, 1.94, 42.31 ppm): 20 chemical-shift based assignments, quality = 0.991, support = 4.25, residual support = 100.6: * O T HB3 LEU 40 - HB2 LEU 40 1.75 +/- 0.00 79.611% * 90.0656% (1.00 10.00 4.25 100.73) = 98.586% kept O HG LEU 40 - HB2 LEU 40 2.46 +/- 0.23 11.749% * 7.9931% (0.38 1.00 4.73 100.73) = 1.291% kept O HG LEU 67 - HB2 LEU 67 2.61 +/- 0.26 8.550% * 1.0453% (0.04 1.00 5.17 59.79) = 0.123% T HB3 LEU 40 - HB2 LEU 67 7.47 +/- 1.84 0.038% * 0.0830% (0.09 10.00 0.02 0.02) = 0.000% HG LEU 67 - HB2 LEU 40 8.11 +/- 1.67 0.019% * 0.0438% (0.49 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 67 8.54 +/- 2.16 0.014% * 0.0312% (0.03 10.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 40 12.07 +/- 0.67 0.001% * 0.0831% (0.92 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 40 15.99 +/- 0.91 0.000% * 0.3380% (0.38 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 40 11.06 +/- 2.29 0.003% * 0.0158% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 67 8.20 +/- 0.97 0.011% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 15.02 +/- 1.58 0.000% * 0.0766% (0.09 10.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 11.22 +/- 1.38 0.002% * 0.0077% (0.09 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 67 14.39 +/- 1.78 0.000% * 0.0312% (0.03 10.00 0.02 0.02) = 0.000% HG LEU 115 - HB2 LEU 40 17.05 +/- 1.12 0.000% * 0.0831% (0.92 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 40 15.95 +/- 0.82 0.000% * 0.0474% (0.53 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 40 14.56 +/- 0.45 0.000% * 0.0250% (0.28 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 40 14.69 +/- 0.92 0.000% * 0.0201% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 67 13.43 +/- 1.05 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 67 12.77 +/- 2.87 0.001% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 67 14.88 +/- 0.75 0.000% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 398 (4.40, 1.48, 42.31 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.42, residual support = 100.7: * O T HA LEU 40 - HB3 LEU 40 2.78 +/- 0.31 90.654% * 97.9684% (1.00 10.00 5.42 100.73) = 99.998% kept HA LYS+ 99 - HB3 LEU 40 4.86 +/- 1.08 4.928% * 0.0244% (0.25 1.00 0.02 15.03) = 0.001% T HA ASN 35 - HB3 LEU 40 9.72 +/- 0.37 0.055% * 0.3677% (0.38 10.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 115 5.14 +/- 1.12 4.063% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 40 13.09 +/- 1.81 0.018% * 0.9267% (0.95 10.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 40 10.33 +/- 1.26 0.068% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 115 9.03 +/- 0.95 0.123% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 40 10.85 +/- 0.14 0.029% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 40 13.19 +/- 1.25 0.013% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 40 16.72 +/- 1.12 0.003% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HB3 LEU 115 16.98 +/- 0.95 0.002% * 0.1149% (0.12 10.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 40 18.75 +/- 2.07 0.002% * 0.0927% (0.95 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 115 11.42 +/- 0.41 0.024% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 115 20.77 +/- 1.35 0.001% * 0.1087% (0.11 10.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 40 18.15 +/- 1.23 0.002% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 115 13.61 +/- 0.72 0.009% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 40 19.47 +/- 0.98 0.001% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB3 LEU 115 23.58 +/- 0.87 0.000% * 0.0431% (0.04 10.00 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 115 16.40 +/- 1.10 0.003% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 LEU 115 17.33 +/- 0.79 0.002% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 115 27.14 +/- 1.80 0.000% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 115 25.91 +/- 0.92 0.000% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 399 (1.94, 1.48, 42.31 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.25, residual support = 100.7: * O T HB2 LEU 40 - HB3 LEU 40 1.75 +/- 0.00 99.944% * 99.4293% (1.00 10.00 4.25 100.73) = 100.000% kept T HB2 LEU 67 - HB3 LEU 40 7.47 +/- 1.84 0.050% * 0.1534% (0.15 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 40 12.19 +/- 0.44 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 13.37 +/- 1.61 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% T HB2 LEU 40 - HB3 LEU 115 15.99 +/- 0.91 0.000% * 0.1167% (0.12 10.00 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 115 11.16 +/- 0.59 0.002% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 14.39 +/- 1.78 0.000% * 0.0180% (0.02 10.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 40 17.11 +/- 1.71 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 12.56 +/- 0.88 0.001% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 13.92 +/- 1.22 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 40 23.17 +/- 3.44 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 25.09 +/- 1.23 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 115 24.65 +/- 1.31 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 115 32.38 +/- 2.75 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 400 (1.48, 1.48, 42.31 ppm): 2 diagonal assignments: * HB3 LEU 40 - HB3 LEU 40 (1.00) kept HB3 LEU 115 - HB3 LEU 115 (0.04) kept Peak 401 (4.88, 4.88, 60.22 ppm): 1 diagonal assignment: * HA VAL 41 - HA VAL 41 (1.00) kept Peak 402 (1.84, 4.88, 60.22 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 3.96, residual support = 71.2: * O T HB VAL 41 - HA VAL 41 2.84 +/- 0.26 99.407% * 99.0830% (0.69 10.00 3.96 71.19) = 100.000% kept QB LYS+ 33 - HA VAL 41 7.40 +/- 0.38 0.371% * 0.0445% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA VAL 41 9.39 +/- 0.37 0.082% * 0.1205% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA VAL 41 11.32 +/- 0.24 0.028% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA VAL 41 11.04 +/- 0.37 0.033% * 0.0593% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA VAL 41 12.43 +/- 0.52 0.016% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA VAL 41 13.10 +/- 1.34 0.014% * 0.0759% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA VAL 41 10.64 +/- 0.24 0.040% * 0.0253% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA VAL 41 15.48 +/- 1.17 0.005% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA VAL 41 23.46 +/- 0.41 0.000% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA VAL 41 19.00 +/- 0.58 0.001% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA VAL 41 18.40 +/- 0.35 0.001% * 0.0285% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA VAL 41 20.27 +/- 0.98 0.001% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA VAL 41 23.94 +/- 0.89 0.000% * 0.0647% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.09 A, kept. Peak 403 (0.76, 4.88, 60.22 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.99, residual support = 71.2: * O T QG1 VAL 41 - HA VAL 41 2.79 +/- 0.12 91.611% * 98.7361% (1.00 10.00 3.99 71.19) = 99.993% kept QG1 VAL 43 - HA VAL 41 4.70 +/- 0.35 4.316% * 0.0934% (0.95 1.00 0.02 1.44) = 0.004% QD2 LEU 73 - HA VAL 41 5.16 +/- 0.58 2.947% * 0.0443% (0.45 1.00 0.02 0.02) = 0.001% HG LEU 31 - HA VAL 41 6.60 +/- 0.92 0.860% * 0.0599% (0.61 1.00 0.02 0.02) = 0.001% T QG2 VAL 18 - HA VAL 41 10.08 +/- 0.67 0.051% * 0.7546% (0.76 10.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HA VAL 41 8.44 +/- 0.32 0.124% * 0.1954% (0.20 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 41 9.50 +/- 1.02 0.081% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 41 14.14 +/- 0.61 0.006% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 41 14.90 +/- 0.53 0.004% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 404 (0.55, 4.88, 60.22 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.95, residual support = 71.2: * O T QG2 VAL 41 - HA VAL 41 2.20 +/- 0.28 97.686% * 99.7508% (1.00 10.00 3.95 71.19) = 99.998% kept QD2 LEU 98 - HA VAL 41 4.46 +/- 0.92 2.273% * 0.0944% (0.95 1.00 0.02 29.38) = 0.002% QD2 LEU 63 - HA VAL 41 9.04 +/- 0.84 0.036% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HA VAL 41 12.83 +/- 1.59 0.005% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 405 (4.88, 1.84, 34.57 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 3.96, residual support = 71.2: * O T HA VAL 41 - HB VAL 41 2.84 +/- 0.26 99.970% * 99.8595% (0.69 10.00 3.96 71.19) = 100.000% kept HA HIS 122 - HB VAL 41 12.42 +/- 1.08 0.020% * 0.0800% (0.55 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB VAL 41 13.37 +/- 0.29 0.010% * 0.0606% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 406 (1.84, 1.84, 34.57 ppm): 1 diagonal assignment: * HB VAL 41 - HB VAL 41 (0.47) kept Peak 407 (0.76, 1.84, 34.57 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 3.6, residual support = 71.2: * O T QG1 VAL 41 - HB VAL 41 2.13 +/- 0.01 97.566% * 98.7361% (0.69 10.00 3.60 71.19) = 99.998% kept QG1 VAL 43 - HB VAL 41 4.23 +/- 0.37 1.839% * 0.0934% (0.65 1.00 0.02 1.44) = 0.002% HG LEU 31 - HB VAL 41 6.08 +/- 0.96 0.327% * 0.0599% (0.42 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 41 7.16 +/- 0.80 0.085% * 0.1954% (0.14 10.00 0.02 0.02) = 0.000% QD2 LEU 73 - HB VAL 41 6.51 +/- 0.91 0.173% * 0.0443% (0.31 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HB VAL 41 11.79 +/- 0.74 0.004% * 0.7546% (0.52 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 41 11.32 +/- 1.16 0.006% * 0.0305% (0.21 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 41 14.67 +/- 0.66 0.001% * 0.0639% (0.44 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 41 15.27 +/- 0.53 0.001% * 0.0220% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 408 (0.55, 1.84, 34.57 ppm): 4 chemical-shift based assignments, quality = 0.684, support = 3.6, residual support = 67.6: * O T QG2 VAL 41 - HB VAL 41 2.11 +/- 0.01 58.710% * 88.2164% (0.69 10.00 3.67 71.19) = 91.505% kept QD2 LEU 98 - HB VAL 41 2.76 +/- 1.21 41.283% * 11.6467% (0.65 1.00 2.79 29.38) = 8.495% kept QD2 LEU 63 - HB VAL 41 10.21 +/- 0.79 0.005% * 0.0535% (0.42 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB VAL 41 12.67 +/- 1.62 0.002% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 409 (4.88, 0.55, 21.65 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.95, residual support = 71.2: * O T HA VAL 41 - QG2 VAL 41 2.20 +/- 0.28 99.981% * 99.8595% (1.00 10.00 3.95 71.19) = 100.000% kept HA PHE 45 - QG2 VAL 41 10.68 +/- 0.37 0.012% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 41 11.62 +/- 0.63 0.006% * 0.0800% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 410 (1.84, 0.55, 21.65 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 3.67, residual support = 71.2: * O T HB VAL 41 - QG2 VAL 41 2.11 +/- 0.01 99.556% * 99.0830% (0.69 10.00 3.67 71.19) = 100.000% kept HG12 ILE 103 - QG2 VAL 41 6.66 +/- 0.70 0.154% * 0.1205% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 VAL 41 6.04 +/- 0.62 0.221% * 0.0445% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 VAL 41 8.53 +/- 0.50 0.026% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 VAL 41 8.61 +/- 0.58 0.025% * 0.0253% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 VAL 41 9.97 +/- 0.57 0.010% * 0.0593% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG2 VAL 41 12.23 +/- 0.45 0.003% * 0.0702% (0.49 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 VAL 41 13.08 +/- 1.03 0.002% * 0.0759% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 41 14.84 +/- 0.87 0.001% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 VAL 41 14.00 +/- 0.43 0.001% * 0.0285% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 VAL 41 15.81 +/- 1.00 0.001% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 41 19.74 +/- 0.48 0.000% * 0.1430% (0.99 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 41 16.07 +/- 0.60 0.001% * 0.0360% (0.25 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 VAL 41 20.61 +/- 0.74 0.000% * 0.0647% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 411 (0.76, 0.55, 21.65 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.77, residual support = 71.2: * O T QG1 VAL 41 - QG2 VAL 41 2.08 +/- 0.05 80.294% * 98.7361% (1.00 10.00 3.77 71.19) = 99.981% kept QG1 VAL 43 - QG2 VAL 41 3.16 +/- 0.44 9.691% * 0.0934% (0.95 1.00 0.02 1.44) = 0.011% HG LEU 31 - QG2 VAL 41 3.61 +/- 0.73 8.794% * 0.0599% (0.61 1.00 0.02 0.02) = 0.007% QD2 LEU 73 - QG2 VAL 41 4.58 +/- 0.75 1.137% * 0.0443% (0.45 1.00 0.02 0.02) = 0.001% T QD2 LEU 104 - QG2 VAL 41 7.25 +/- 0.47 0.049% * 0.1954% (0.20 10.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QG2 VAL 41 9.41 +/- 0.53 0.010% * 0.7546% (0.76 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - QG2 VAL 41 8.44 +/- 0.79 0.021% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QG2 VAL 41 11.75 +/- 0.61 0.003% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 41 13.14 +/- 0.68 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 412 (0.55, 0.55, 21.65 ppm): 1 diagonal assignment: * QG2 VAL 41 - QG2 VAL 41 (1.00) kept Peak 413 (4.44, 4.44, 60.39 ppm): 2 diagonal assignments: * HA VAL 42 - HA VAL 42 (1.00) kept HA PHE 55 - HA PHE 55 (0.13) kept Peak 414 (1.39, 4.44, 60.39 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 4.2, residual support = 85.6: * O T HB VAL 42 - HA VAL 42 2.98 +/- 0.09 94.006% * 97.8517% (0.87 10.00 4.20 85.62) = 99.994% kept QB LEU 98 - HA VAL 42 4.97 +/- 0.30 4.730% * 0.0862% (0.76 1.00 0.02 0.82) = 0.004% T HB2 LYS+ 112 - HA PHE 55 7.12 +/- 0.92 0.807% * 0.1824% (0.16 10.00 0.02 0.24) = 0.002% HB3 LEU 73 - HA VAL 42 8.73 +/- 0.27 0.150% * 0.0903% (0.80 1.00 0.02 2.41) = 0.000% HG3 LYS+ 106 - HA VAL 42 8.77 +/- 0.20 0.148% * 0.0639% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA VAL 42 11.41 +/- 1.93 0.052% * 0.0506% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA VAL 42 12.17 +/- 0.51 0.021% * 0.1041% (0.92 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA VAL 42 12.59 +/- 1.29 0.021% * 0.0862% (0.76 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA VAL 42 11.69 +/- 0.45 0.026% * 0.0549% (0.49 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HA VAL 42 18.49 +/- 0.52 0.002% * 0.7749% (0.69 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA VAL 42 14.93 +/- 0.77 0.006% * 0.0979% (0.87 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HA PHE 55 18.01 +/- 0.94 0.002% * 0.2303% (0.20 10.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA VAL 42 13.64 +/- 0.71 0.011% * 0.0348% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA VAL 42 18.73 +/- 2.06 0.002% * 0.1089% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA PHE 55 15.47 +/- 1.93 0.006% * 0.0230% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA PHE 55 15.62 +/- 1.11 0.005% * 0.0129% (0.11 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 55 19.53 +/- 1.09 0.001% * 0.0213% (0.19 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 55 19.53 +/- 0.83 0.001% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA PHE 55 19.31 +/- 1.23 0.001% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA PHE 55 21.00 +/- 0.71 0.001% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA PHE 55 26.02 +/- 1.57 0.000% * 0.0256% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA PHE 55 22.37 +/- 1.37 0.001% * 0.0082% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA PHE 55 28.26 +/- 1.20 0.000% * 0.0245% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 55 29.13 +/- 1.51 0.000% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 415 (0.37, 4.44, 60.39 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 4.0, residual support = 85.6: * O T QG1 VAL 42 - HA VAL 42 2.46 +/- 0.19 98.223% * 98.1799% (0.97 10.00 4.00 85.62) = 99.999% kept HG2 LYS+ 112 - HA PHE 55 5.69 +/- 1.02 1.664% * 0.0164% (0.16 1.00 0.02 0.24) = 0.000% T QB ALA 64 - HA VAL 42 8.25 +/- 0.50 0.081% * 0.2013% (0.20 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HA PHE 55 10.51 +/- 0.62 0.019% * 0.2389% (0.23 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HA VAL 42 14.99 +/- 0.14 0.002% * 1.0151% (1.00 10.00 0.02 0.02) = 0.000% T QG1 VAL 42 - HA PHE 55 13.31 +/- 0.69 0.005% * 0.2311% (0.23 10.00 0.02 0.02) = 0.000% T QB ALA 64 - HA PHE 55 13.06 +/- 1.09 0.006% * 0.0474% (0.05 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA VAL 42 17.29 +/- 1.12 0.001% * 0.0699% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 416 (0.15, 4.44, 60.39 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 85.6: * O T QG2 VAL 42 - HA VAL 42 2.37 +/- 0.27 99.888% * 99.6660% (0.80 10.00 4.00 85.62) = 100.000% kept QG2 VAL 75 - HA VAL 42 7.85 +/- 0.33 0.108% * 0.0805% (0.65 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - HA PHE 55 15.05 +/- 0.81 0.002% * 0.2346% (0.19 10.00 0.02 0.02) = 0.000% QG2 VAL 75 - HA PHE 55 15.58 +/- 0.69 0.002% * 0.0189% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 417 (4.44, 1.39, 32.90 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 4.2, residual support = 85.6: * O T HA VAL 42 - HB VAL 42 2.98 +/- 0.09 98.413% * 97.9628% (0.87 10.00 4.20 85.62) = 99.996% kept T HA PHE 55 - HB2 LYS+ 112 7.12 +/- 0.92 0.844% * 0.3914% (0.35 10.00 0.02 0.24) = 0.003% HA ALA 110 - HB2 LYS+ 112 6.91 +/- 0.17 0.640% * 0.0192% (0.17 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB VAL 42 10.37 +/- 0.71 0.064% * 0.0594% (0.53 1.00 0.02 0.02) = 0.000% T HA VAL 42 - HB2 LYS+ 112 18.49 +/- 0.52 0.002% * 0.6913% (0.61 10.00 0.02 0.02) = 0.000% T HA PHE 55 - HB VAL 42 18.01 +/- 0.94 0.002% * 0.5546% (0.49 10.00 0.02 0.02) = 0.000% HA THR 46 - HB VAL 42 13.95 +/- 0.40 0.010% * 0.0515% (0.46 1.00 0.02 0.02) = 0.000% HA SER 37 - HB VAL 42 14.33 +/- 0.42 0.008% * 0.0594% (0.53 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 LYS+ 112 14.73 +/- 0.49 0.007% * 0.0364% (0.32 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB VAL 42 14.81 +/- 0.35 0.007% * 0.0272% (0.24 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 42 17.67 +/- 0.74 0.002% * 0.0368% (0.33 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB2 LYS+ 112 20.99 +/- 0.75 0.001% * 0.0419% (0.37 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB2 LYS+ 112 19.63 +/- 0.73 0.001% * 0.0259% (0.23 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 LYS+ 112 32.23 +/- 0.68 0.000% * 0.0419% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 418 (1.39, 1.39, 32.90 ppm): 2 diagonal assignments: * HB VAL 42 - HB VAL 42 (0.75) kept HB2 LYS+ 112 - HB2 LYS+ 112 (0.42) kept Peak 419 (0.37, 1.39, 32.90 ppm): 8 chemical-shift based assignments, quality = 0.785, support = 4.52, residual support = 104.3: * O T QG1 VAL 42 - HB VAL 42 2.12 +/- 0.02 77.868% * 65.1690% (0.84 10.00 4.20 85.62) = 87.604% kept O T HG2 LYS+ 112 - HB2 LYS+ 112 2.67 +/- 0.24 21.935% * 32.7352% (0.42 10.00 6.74 236.25) = 12.396% kept QB ALA 64 - HB VAL 42 5.98 +/- 0.61 0.193% * 0.0134% (0.17 1.00 0.02 0.02) = 0.000% T QG1 VAL 42 - HB2 LYS+ 112 13.60 +/- 0.37 0.001% * 0.4599% (0.59 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 13.84 +/- 0.60 0.001% * 0.4755% (0.61 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 15.47 +/- 0.29 0.001% * 0.6738% (0.87 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 17.03 +/- 0.98 0.000% * 0.4639% (0.60 10.00 0.02 0.02) = 0.000% QB ALA 64 - HB2 LYS+ 112 15.11 +/- 0.63 0.001% * 0.0094% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 420 (0.15, 1.39, 32.90 ppm): 4 chemical-shift based assignments, quality = 0.695, support = 4.15, residual support = 85.6: * O T QG2 VAL 42 - HB VAL 42 2.13 +/- 0.01 99.971% * 99.1635% (0.69 10.00 4.15 85.62) = 100.000% kept QG2 VAL 75 - HB VAL 42 8.42 +/- 0.46 0.028% * 0.0801% (0.56 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - HB2 LYS+ 112 14.86 +/- 0.63 0.001% * 0.6998% (0.49 10.00 0.02 0.02) = 0.000% QG2 VAL 75 - HB2 LYS+ 112 17.72 +/- 0.54 0.000% * 0.0565% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 422 (1.39, 0.37, 21.48 ppm): 24 chemical-shift based assignments, quality = 0.837, support = 4.2, residual support = 85.6: * O T HB VAL 42 - QG1 VAL 42 2.12 +/- 0.02 99.627% * 96.3200% (0.84 10.00 4.20 85.62) = 100.000% kept QB LEU 98 - QG1 VAL 42 6.33 +/- 0.40 0.154% * 0.0849% (0.74 1.00 0.02 0.82) = 0.000% HB3 LEU 73 - QG1 VAL 42 6.94 +/- 0.50 0.092% * 0.0889% (0.77 1.00 0.02 2.41) = 0.000% HG3 LYS+ 106 - QG1 VAL 42 8.22 +/- 0.45 0.031% * 0.0629% (0.55 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG1 VAL 42 8.52 +/- 0.57 0.027% * 0.0540% (0.47 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG1 VAL 42 9.27 +/- 1.59 0.026% * 0.0498% (0.43 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG1 VAL 42 13.60 +/- 0.37 0.001% * 0.7627% (0.66 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB ALA 47 13.84 +/- 0.60 0.001% * 0.6587% (0.57 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG1 VAL 42 10.18 +/- 0.67 0.009% * 0.0963% (0.84 1.00 0.02 0.02) = 0.000% T HB VAL 42 - QB ALA 47 15.47 +/- 0.29 0.001% * 0.8318% (0.72 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB ALA 47 9.79 +/- 0.41 0.011% * 0.0467% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG1 VAL 42 11.26 +/- 0.59 0.005% * 0.1025% (0.89 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG1 VAL 42 12.67 +/- 1.10 0.003% * 0.0849% (0.74 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 47 11.03 +/- 0.82 0.006% * 0.0296% (0.26 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB ALA 47 13.50 +/- 0.31 0.002% * 0.0768% (0.67 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG1 VAL 42 12.00 +/- 0.63 0.003% * 0.0343% (0.30 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 42 15.23 +/- 1.64 0.001% * 0.1072% (0.93 1.00 0.02 0.02) = 0.000% QB LEU 98 - QB ALA 47 16.22 +/- 0.22 0.000% * 0.0733% (0.64 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QB ALA 47 15.86 +/- 0.41 0.001% * 0.0543% (0.47 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QB ALA 47 17.50 +/- 0.93 0.000% * 0.0832% (0.72 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB ALA 47 21.47 +/- 1.83 0.000% * 0.0925% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QB ALA 47 22.00 +/- 0.79 0.000% * 0.0885% (0.77 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB ALA 47 19.83 +/- 0.69 0.000% * 0.0430% (0.37 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QB ALA 47 23.13 +/- 1.08 0.000% * 0.0733% (0.64 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 423 (0.37, 0.37, 21.48 ppm): 2 diagonal assignments: * QG1 VAL 42 - QG1 VAL 42 (0.93) kept QB ALA 47 - QB ALA 47 (0.83) kept Peak 424 (0.15, 0.37, 21.48 ppm): 4 chemical-shift based assignments, quality = 0.773, support = 4.0, residual support = 85.6: * O T QG2 VAL 42 - QG1 VAL 42 2.07 +/- 0.04 99.871% * 98.9960% (0.77 10.00 4.00 85.62) = 100.000% kept QG2 VAL 75 - QG1 VAL 42 6.61 +/- 0.47 0.108% * 0.0800% (0.62 1.00 0.02 0.02) = 0.000% QG2 VAL 75 - QB ALA 47 8.58 +/- 0.16 0.020% * 0.0691% (0.54 1.00 0.02 0.02) = 0.000% T QG2 VAL 42 - QB ALA 47 13.41 +/- 0.50 0.001% * 0.8549% (0.67 10.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 425 (4.44, 0.15, 20.83 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 85.6: * O T HA VAL 42 - QG2 VAL 42 2.37 +/- 0.27 99.909% * 99.2010% (0.80 10.00 4.00 85.62) = 100.000% kept HA GLN 17 - QG2 VAL 42 9.73 +/- 0.97 0.061% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% T HA PHE 55 - QG2 VAL 42 15.05 +/- 0.81 0.002% * 0.5616% (0.45 10.00 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 42 12.27 +/- 0.59 0.010% * 0.0522% (0.42 1.00 0.02 0.02) = 0.000% HA SER 37 - QG2 VAL 42 12.13 +/- 0.37 0.007% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 VAL 42 12.04 +/- 0.57 0.009% * 0.0276% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 90 - QG2 VAL 42 15.13 +/- 0.56 0.002% * 0.0372% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 426 (1.39, 0.15, 20.83 ppm): 12 chemical-shift based assignments, quality = 0.695, support = 4.15, residual support = 85.6: * O T HB VAL 42 - QG2 VAL 42 2.13 +/- 0.01 99.321% * 98.4381% (0.69 10.00 4.15 85.62) = 99.999% kept QB LEU 98 - QG2 VAL 42 5.31 +/- 0.52 0.482% * 0.0867% (0.61 1.00 0.02 0.82) = 0.000% HB3 LEU 73 - QG2 VAL 42 8.10 +/- 0.89 0.055% * 0.0909% (0.64 1.00 0.02 2.41) = 0.000% HD3 LYS+ 121 - QG2 VAL 42 8.54 +/- 1.83 0.074% * 0.0509% (0.36 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QG2 VAL 42 8.26 +/- 0.68 0.033% * 0.0642% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG2 VAL 42 10.20 +/- 0.71 0.009% * 0.1048% (0.74 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG2 VAL 42 14.86 +/- 0.63 0.001% * 0.7795% (0.55 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG2 VAL 42 10.84 +/- 0.79 0.006% * 0.0984% (0.69 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG2 VAL 42 10.42 +/- 1.08 0.010% * 0.0552% (0.39 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG2 VAL 42 11.29 +/- 1.43 0.006% * 0.0867% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 42 15.03 +/- 1.64 0.001% * 0.1095% (0.77 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QG2 VAL 42 13.39 +/- 0.84 0.002% * 0.0350% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 427 (0.37, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.773, support = 4.0, residual support = 85.6: * O T QG1 VAL 42 - QG2 VAL 42 2.07 +/- 0.04 99.690% * 98.8869% (0.77 10.00 4.00 85.62) = 100.000% kept QB ALA 64 - QG2 VAL 42 5.76 +/- 0.77 0.307% * 0.0203% (0.16 1.00 0.02 0.02) = 0.000% T QB ALA 47 - QG2 VAL 42 13.41 +/- 0.50 0.001% * 1.0224% (0.80 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - QG2 VAL 42 13.76 +/- 0.96 0.001% * 0.0704% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 428 (0.15, 0.15, 20.83 ppm): 1 diagonal assignment: * QG2 VAL 42 - QG2 VAL 42 (0.64) kept Peak 429 (4.67, 4.67, 60.29 ppm): 1 diagonal assignment: * HA VAL 43 - HA VAL 43 (1.00) kept Peak 430 (1.77, 4.67, 60.29 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.3, residual support = 60.4: * O T HB VAL 43 - HA VAL 43 2.93 +/- 0.12 99.966% * 99.7401% (0.97 10.00 3.30 60.39) = 100.000% kept HB2 LYS+ 99 - HA VAL 43 12.67 +/- 0.66 0.017% * 0.1031% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA VAL 43 13.49 +/- 0.56 0.011% * 0.0544% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA VAL 43 14.97 +/- 0.39 0.006% * 0.1024% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 431 (0.76, 4.67, 60.29 ppm): 9 chemical-shift based assignments, quality = 0.881, support = 4.28, residual support = 58.1: * O T QG1 VAL 43 - HA VAL 43 2.73 +/- 0.15 48.999% * 95.4174% (0.90 10.00 4.41 60.39) = 95.657% kept QD2 LEU 73 - HA VAL 43 3.35 +/- 1.66 50.553% * 4.1982% (0.53 1.00 1.50 8.25) = 4.342% kept QG1 VAL 41 - HA VAL 43 7.60 +/- 0.23 0.104% * 0.1055% (0.99 1.00 0.02 1.44) = 0.000% HG LEU 31 - HA VAL 43 7.85 +/- 0.74 0.123% * 0.0731% (0.69 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA VAL 43 7.50 +/- 0.53 0.115% * 0.0731% (0.69 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 43 8.77 +/- 0.57 0.045% * 0.0602% (0.57 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 43 8.64 +/- 0.83 0.043% * 0.0265% (0.25 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 43 11.37 +/- 0.54 0.010% * 0.0296% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA VAL 43 11.55 +/- 0.31 0.008% * 0.0164% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 432 (0.06, 4.67, 60.29 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 3.0, residual support = 60.4: * O T QG2 VAL 43 - HA VAL 43 2.16 +/- 0.09 99.350% * 98.9143% (0.69 10.00 3.00 60.39) = 99.995% kept T QD2 LEU 31 - HA VAL 43 5.51 +/- 0.60 0.459% * 1.0457% (0.73 10.00 0.02 0.02) = 0.005% QG2 VAL 83 - HA VAL 43 6.25 +/- 0.48 0.191% * 0.0400% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 5.25 A violated in 0 structures by 0.00 A, kept. Peak 433 (4.67, 1.77, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.3, residual support = 60.4: * O T HA VAL 43 - HB VAL 43 2.93 +/- 0.12 99.915% * 99.8083% (0.97 10.00 3.30 60.39) = 100.000% kept HA HIS 22 - HB VAL 43 11.74 +/- 1.00 0.029% * 0.0799% (0.77 1.00 0.02 0.02) = 0.000% HA LEU 71 - HB VAL 43 10.37 +/- 0.51 0.052% * 0.0222% (0.21 1.00 0.02 0.02) = 0.000% HA ASN 69 - HB VAL 43 16.11 +/- 0.53 0.004% * 0.0895% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 434 (1.77, 1.77, 34.62 ppm): 1 diagonal assignment: * HB VAL 43 - HB VAL 43 (0.93) kept Peak 435 (0.76, 1.77, 34.62 ppm): 9 chemical-shift based assignments, quality = 0.865, support = 3.77, residual support = 60.4: * O T QG1 VAL 43 - HB VAL 43 2.13 +/- 0.01 97.608% * 97.7514% (0.87 10.00 3.77 60.39) = 99.998% kept QD2 LEU 73 - HB VAL 43 5.52 +/- 1.81 2.264% * 0.0573% (0.51 1.00 0.02 8.25) = 0.001% T QG1 VAL 41 - HB VAL 43 7.74 +/- 0.42 0.044% * 1.0803% (0.96 10.00 0.02 1.44) = 0.001% T QG2 VAL 18 - HB VAL 43 9.66 +/- 0.55 0.012% * 0.7487% (0.66 10.00 0.02 0.02) = 0.000% HG LEU 31 - HB VAL 43 7.91 +/- 0.56 0.041% * 0.0749% (0.66 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 43 10.87 +/- 0.29 0.006% * 0.1682% (0.15 10.00 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 43 9.34 +/- 0.53 0.015% * 0.0617% (0.55 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 43 10.85 +/- 0.88 0.006% * 0.0272% (0.24 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 43 11.55 +/- 0.52 0.004% * 0.0303% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 436 (0.06, 1.77, 34.62 ppm): 3 chemical-shift based assignments, quality = 0.663, support = 2.89, residual support = 60.4: * O T QG2 VAL 43 - HB VAL 43 2.13 +/- 0.01 98.811% * 98.9143% (0.66 10.00 2.89 60.39) = 99.996% kept T QD2 LEU 31 - HB VAL 43 5.79 +/- 0.54 0.369% * 1.0457% (0.70 10.00 0.02 0.02) = 0.004% QG2 VAL 83 - HB VAL 43 4.82 +/- 0.37 0.820% * 0.0400% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 437 (4.67, 0.76, 21.16 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 4.41, residual support = 60.4: * O T HA VAL 43 - QG1 VAL 43 2.73 +/- 0.15 99.708% * 99.8083% (0.90 10.00 4.41 60.39) = 100.000% kept HA LEU 71 - QG1 VAL 43 7.50 +/- 0.47 0.241% * 0.0222% (0.20 1.00 0.02 0.02) = 0.000% HA HIS 22 - QG1 VAL 43 10.43 +/- 0.93 0.037% * 0.0799% (0.72 1.00 0.02 0.02) = 0.000% HA ASN 69 - QG1 VAL 43 12.23 +/- 0.34 0.013% * 0.0895% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 438 (1.77, 0.76, 21.16 ppm): 4 chemical-shift based assignments, quality = 0.866, support = 3.77, residual support = 60.4: * O T HB VAL 43 - QG1 VAL 43 2.13 +/- 0.01 99.978% * 99.7401% (0.87 10.00 3.77 60.39) = 100.000% kept HB2 LYS+ 99 - QG1 VAL 43 9.00 +/- 0.55 0.019% * 0.1031% (0.89 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 43 12.60 +/- 0.41 0.002% * 0.1024% (0.89 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 43 13.47 +/- 0.56 0.002% * 0.0544% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 439 (0.76, 0.76, 21.16 ppm): 1 diagonal assignment: * QG1 VAL 43 - QG1 VAL 43 (0.80) kept Peak 440 (0.06, 0.76, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.616, support = 3.89, residual support = 60.3: * O T QG2 VAL 43 - QG1 VAL 43 2.07 +/- 0.04 93.003% * 98.9143% (0.62 10.00 3.89 60.39) = 99.932% kept T QD2 LEU 31 - QG1 VAL 43 3.43 +/- 0.43 5.920% * 1.0457% (0.65 10.00 0.02 0.02) = 0.067% QG2 VAL 83 - QG1 VAL 43 4.41 +/- 0.28 1.077% * 0.0400% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 442 (1.77, 0.06, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.663, support = 2.89, residual support = 60.4: * O T HB VAL 43 - QG2 VAL 43 2.13 +/- 0.01 99.599% * 99.3815% (0.66 10.00 2.89 60.39) = 99.999% kept T HB VAL 43 - QD2 LEU 31 5.79 +/- 0.54 0.371% * 0.2851% (0.19 10.00 0.02 0.02) = 0.001% QD LYS+ 81 - QG2 VAL 43 10.84 +/- 0.34 0.006% * 0.1021% (0.68 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG2 VAL 43 11.48 +/- 0.50 0.004% * 0.1028% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD2 LEU 31 9.60 +/- 0.99 0.015% * 0.0295% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 43 12.74 +/- 0.55 0.002% * 0.0542% (0.36 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 31 14.01 +/- 0.60 0.001% * 0.0293% (0.20 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 31 13.37 +/- 1.19 0.002% * 0.0155% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 443 (0.76, 0.06, 21.48 ppm): 18 chemical-shift based assignments, quality = 0.532, support = 4.2, residual support = 88.7: * O T QG1 VAL 43 - QG2 VAL 43 2.07 +/- 0.04 42.018% * 79.5764% (0.62 10.00 3.89 60.39) = 82.764% kept O T HG LEU 31 - QD2 LEU 31 2.10 +/- 0.02 38.330% * 17.4876% (0.14 10.00 5.91 233.10) = 16.592% kept QD2 LEU 73 - QG2 VAL 43 3.59 +/- 1.49 14.433% * 1.7506% (0.36 1.00 0.75 8.25) = 0.625% T QG1 VAL 43 - QD2 LEU 31 3.43 +/- 0.43 2.656% * 0.2283% (0.18 10.00 0.02 0.02) = 0.015% T HG LEU 31 - QG2 VAL 43 5.56 +/- 0.65 0.143% * 0.6095% (0.47 10.00 0.02 0.02) = 0.002% QG1 VAL 41 - QD2 LEU 31 3.90 +/- 0.75 1.608% * 0.0252% (0.20 1.00 0.02 0.02) = 0.001% QD2 LEU 73 - QD2 LEU 31 4.37 +/- 0.55 0.677% * 0.0134% (0.10 1.00 0.02 1.30) = 0.000% QG1 VAL 41 - QG2 VAL 43 6.71 +/- 0.31 0.037% * 0.0879% (0.68 1.00 0.02 1.44) = 0.000% QG2 THR 46 - QG2 VAL 43 7.18 +/- 0.55 0.027% * 0.0502% (0.39 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - QG2 VAL 43 7.63 +/- 0.56 0.018% * 0.0609% (0.47 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QG2 VAL 43 7.84 +/- 0.63 0.015% * 0.0221% (0.17 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 31 7.64 +/- 0.57 0.018% * 0.0063% (0.05 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - QD2 LEU 31 9.54 +/- 0.64 0.005% * 0.0175% (0.14 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 10.51 +/- 0.49 0.003% * 0.0247% (0.19 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - QG2 VAL 43 10.23 +/- 0.30 0.003% * 0.0137% (0.11 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD2 LEU 31 11.07 +/- 0.63 0.002% * 0.0144% (0.11 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - QD2 LEU 31 9.20 +/- 0.75 0.006% * 0.0039% (0.03 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD2 LEU 31 13.89 +/- 0.55 0.000% * 0.0071% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 444 (0.06, 0.06, 21.48 ppm): 2 diagonal assignments: * QG2 VAL 43 - QG2 VAL 43 (0.47) kept QD2 LEU 31 - QD2 LEU 31 (0.14) kept Peak 445 (4.29, 4.29, 51.33 ppm): 1 diagonal assignment: * HA ASP- 44 - HA ASP- 44 (1.00) kept Peak 446 (2.27, 4.29, 51.33 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.68, residual support = 35.0: * O T HB2 ASP- 44 - HA ASP- 44 2.77 +/- 0.24 99.625% * 97.1917% (1.00 10.00 2.68 35.03) = 100.000% kept HB3 PHE 72 - HA ASP- 44 8.29 +/- 1.08 0.228% * 0.0953% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 44 9.36 +/- 0.57 0.086% * 0.0629% (0.65 1.00 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASP- 44 14.95 +/- 1.71 0.005% * 0.9527% (0.98 10.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASP- 44 10.69 +/- 0.39 0.034% * 0.0919% (0.95 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASP- 44 16.80 +/- 1.26 0.002% * 0.9698% (1.00 10.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 44 12.25 +/- 0.60 0.016% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% T QB MET 11 - HA ASP- 44 23.81 +/- 2.86 0.000% * 0.5895% (0.61 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 44 16.13 +/- 0.62 0.003% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 447 (1.34, 4.29, 51.33 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 35.0: * O T HB3 ASP- 44 - HA ASP- 44 2.74 +/- 0.31 99.044% * 98.4998% (1.00 10.00 3.31 35.03) = 99.998% kept T QB ALA 84 - HA ASP- 44 8.60 +/- 0.28 0.127% * 0.7887% (0.80 10.00 0.02 0.02) = 0.001% HB3 PRO 93 - HA ASP- 44 6.93 +/- 0.76 0.527% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ASP- 44 8.66 +/- 0.32 0.113% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ASP- 44 9.38 +/- 0.87 0.087% * 0.0883% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASP- 44 10.41 +/- 0.72 0.041% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASP- 44 10.46 +/- 0.25 0.038% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ASP- 44 13.98 +/- 0.54 0.007% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASP- 44 14.05 +/- 0.39 0.006% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA ASP- 44 17.82 +/- 0.63 0.002% * 0.0951% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ASP- 44 16.09 +/- 0.47 0.003% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASP- 44 15.09 +/- 0.50 0.004% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ASP- 44 20.91 +/- 0.38 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 448 (4.29, 2.27, 38.87 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.68, residual support = 35.0: * O T HA ASP- 44 - HB2 ASP- 44 2.77 +/- 0.24 99.310% * 98.1053% (1.00 10.00 2.68 35.03) = 100.000% kept HA ALA 57 - HB2 ASP- 44 6.65 +/- 0.62 0.644% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ASP- 44 12.31 +/- 0.46 0.016% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ASP- 44 16.85 +/- 0.67 0.002% * 0.3682% (0.38 10.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 44 13.37 +/- 0.56 0.008% * 0.0928% (0.95 1.00 0.02 0.02) = 0.000% T HA MET 11 - HB2 ASP- 44 24.40 +/- 2.73 0.000% * 0.9789% (1.00 10.00 0.02 0.02) = 0.000% HA SER 85 - HB2 ASP- 44 15.54 +/- 0.41 0.004% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ASP- 44 14.74 +/- 0.48 0.005% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 ASP- 44 15.56 +/- 0.56 0.003% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 ASP- 44 15.71 +/- 0.37 0.003% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ASP- 44 16.06 +/- 0.32 0.003% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 44 21.93 +/- 1.64 0.001% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 449 (2.27, 2.27, 38.87 ppm): 1 diagonal assignment: * HB2 ASP- 44 - HB2 ASP- 44 (1.00) kept Peak 450 (1.34, 2.27, 38.87 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 2.3, residual support = 35.0: * O T HB3 ASP- 44 - HB2 ASP- 44 1.75 +/- 0.00 99.953% * 99.2040% (1.00 10.00 2.30 35.03) = 100.000% kept HB2 LEU 63 - HB2 ASP- 44 7.04 +/- 0.26 0.024% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB2 ASP- 44 7.95 +/- 0.81 0.014% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 44 10.63 +/- 1.10 0.002% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 44 10.27 +/- 0.32 0.003% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 ASP- 44 11.29 +/- 0.75 0.002% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 ASP- 44 14.22 +/- 0.63 0.000% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB2 ASP- 44 12.50 +/- 0.58 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 ASP- 44 15.67 +/- 0.48 0.000% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 ASP- 44 17.21 +/- 0.51 0.000% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 ASP- 44 16.26 +/- 0.62 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 44 15.48 +/- 0.53 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 ASP- 44 20.62 +/- 0.59 0.000% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 451 (4.29, 1.34, 38.87 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 35.0: * O T HA ASP- 44 - HB3 ASP- 44 2.74 +/- 0.31 98.947% * 99.3093% (1.00 10.00 3.31 35.03) = 100.000% kept HA ALA 57 - HB3 ASP- 44 6.21 +/- 0.60 1.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - HB3 ASP- 44 11.53 +/- 0.47 0.022% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 44 13.94 +/- 0.45 0.007% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB3 ASP- 44 14.21 +/- 0.67 0.007% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 ASP- 44 15.18 +/- 0.42 0.004% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 ASP- 44 14.82 +/- 0.55 0.005% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 ASP- 44 15.98 +/- 0.33 0.003% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 ASP- 44 16.55 +/- 0.59 0.003% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 44 17.50 +/- 1.07 0.002% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 44 25.10 +/- 2.90 0.000% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 44 22.65 +/- 1.70 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 452 (2.27, 1.34, 38.87 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.3, residual support = 35.0: * O T HB2 ASP- 44 - HB3 ASP- 44 1.75 +/- 0.00 99.950% * 99.4398% (1.00 10.00 2.30 35.03) = 100.000% kept HB3 PHE 72 - HB3 ASP- 44 6.98 +/- 1.07 0.042% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 44 9.54 +/- 1.11 0.006% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB3 ASP- 44 12.08 +/- 0.63 0.001% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 ASP- 44 13.75 +/- 1.91 0.001% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 ASP- 44 15.26 +/- 1.64 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 44 13.00 +/- 1.17 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 44 16.08 +/- 1.00 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QB MET 11 - HB3 ASP- 44 22.52 +/- 2.80 0.000% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 453 (1.34, 1.34, 38.87 ppm): 1 diagonal assignment: * HB3 ASP- 44 - HB3 ASP- 44 (1.00) kept Peak 454 (4.86, 4.86, 58.73 ppm): 1 diagonal assignment: * HA PHE 45 - HA PHE 45 (1.00) kept Peak 455 (3.05, 4.86, 58.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.2: * O T HB2 PHE 45 - HA PHE 45 3.08 +/- 0.00 99.496% * 99.8680% (1.00 10.00 3.31 77.19) = 100.000% kept HB2 CYS 21 - HA PHE 45 7.61 +/- 0.64 0.498% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HA PHE 45 15.74 +/- 0.50 0.006% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 456 (2.42, 4.86, 58.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 77.2: * O T HB3 PHE 45 - HA PHE 45 2.58 +/- 0.03 99.961% * 99.6736% (1.00 10.00 4.00 77.19) = 100.000% kept HB VAL 107 - HA PHE 45 10.85 +/- 0.38 0.018% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA PHE 45 11.69 +/- 0.43 0.012% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA PHE 45 13.69 +/- 0.56 0.005% * 0.0997% (1.00 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA PHE 45 17.70 +/- 0.49 0.001% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA PHE 45 15.28 +/- 0.43 0.002% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA PHE 45 18.01 +/- 0.95 0.001% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 457 (4.86, 3.05, 39.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.2: * O T HA PHE 45 - HB2 PHE 45 3.08 +/- 0.00 99.986% * 99.9145% (1.00 10.00 3.31 77.19) = 100.000% kept HA VAL 41 - HB2 PHE 45 13.88 +/- 0.20 0.012% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - HB2 PHE 45 18.90 +/- 0.46 0.002% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 458 (3.05, 3.05, 39.30 ppm): 1 diagonal assignment: * HB2 PHE 45 - HB2 PHE 45 (1.00) kept Peak 459 (2.42, 3.05, 39.30 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.2: * O T HB3 PHE 45 - HB2 PHE 45 1.75 +/- 0.00 99.992% * 99.6736% (1.00 10.00 3.31 77.19) = 100.000% kept HB VAL 107 - HB2 PHE 45 9.10 +/- 0.51 0.005% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 PHE 45 10.87 +/- 0.38 0.002% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 PHE 45 13.07 +/- 0.59 0.001% * 0.0997% (1.00 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 PHE 45 19.50 +/- 0.48 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 PHE 45 15.80 +/- 0.37 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 45 19.15 +/- 0.99 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 460 (4.86, 2.42, 39.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 77.2: * O T HA PHE 45 - HB3 PHE 45 2.58 +/- 0.03 99.997% * 99.9145% (1.00 10.00 4.00 77.19) = 100.000% kept HA VAL 41 - HB3 PHE 45 14.65 +/- 0.15 0.003% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA HIS 122 - HB3 PHE 45 20.41 +/- 0.46 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 461 (3.05, 2.42, 39.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 77.2: * O T HB2 PHE 45 - HB3 PHE 45 1.75 +/- 0.00 99.995% * 99.8680% (1.00 10.00 3.31 77.19) = 100.000% kept HB2 CYS 21 - HB3 PHE 45 9.50 +/- 0.71 0.004% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 PHE 45 14.90 +/- 0.63 0.000% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 462 (2.42, 2.42, 39.30 ppm): 1 diagonal assignment: * HB3 PHE 45 - HB3 PHE 45 (1.00) kept Peak 463 (4.42, 4.42, 58.68 ppm): 3 diagonal assignments: * HA THR 46 - HA THR 46 (1.00) kept HA SER 37 - HA SER 37 (0.98) kept HA SER 13 - HA SER 13 (0.39) kept Peak 464 (3.44, 4.42, 58.68 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HB THR 46 - HA THR 46 2.57 +/- 0.12 99.991% * 98.0423% (1.00 10.00 3.00 34.52) = 100.000% kept HA LYS+ 112 - HA THR 46 13.33 +/- 0.51 0.006% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% T HB THR 46 - HA SER 13 22.83 +/- 2.16 0.000% * 0.5934% (0.61 10.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 37 16.26 +/- 0.92 0.002% * 0.0871% (0.89 1.00 0.02 0.02) = 0.000% T HB THR 46 - HA SER 37 25.92 +/- 0.40 0.000% * 0.9714% (0.99 10.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA THR 46 19.66 +/- 0.57 0.001% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 13 22.10 +/- 1.79 0.000% * 0.0532% (0.54 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 37 29.36 +/- 0.65 0.000% * 0.0628% (0.64 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 13 29.82 +/- 1.63 0.000% * 0.0384% (0.39 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 465 (0.75, 4.42, 58.68 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T QG2 THR 46 - HA THR 46 3.20 +/- 0.05 98.520% * 97.3989% (1.00 10.00 3.00 34.52) = 99.999% kept QD1 ILE 19 - HA SER 13 8.17 +/- 1.25 0.780% * 0.0492% (0.51 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA SER 37 8.44 +/- 0.17 0.297% * 0.0624% (0.64 1.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA THR 46 9.63 +/- 0.65 0.147% * 0.0955% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA THR 46 10.48 +/- 0.34 0.083% * 0.0814% (0.84 1.00 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 13 18.96 +/- 1.91 0.003% * 0.5895% (0.61 10.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 13 12.59 +/- 1.11 0.034% * 0.0578% (0.59 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA SER 37 13.19 +/- 0.70 0.022% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA THR 46 13.49 +/- 0.51 0.018% * 0.0814% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 37 13.53 +/- 0.39 0.018% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 37 13.14 +/- 0.26 0.021% * 0.0663% (0.68 1.00 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 37 22.21 +/- 0.70 0.001% * 0.9651% (0.99 10.00 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 37 16.44 +/- 0.69 0.006% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA THR 46 16.09 +/- 0.21 0.006% * 0.0630% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA SER 37 13.17 +/- 0.55 0.021% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HA SER 13 16.70 +/- 1.58 0.006% * 0.0381% (0.39 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 13 17.39 +/- 1.49 0.005% * 0.0492% (0.51 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA THR 46 18.29 +/- 0.24 0.003% * 0.0669% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA THR 46 17.17 +/- 0.57 0.004% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 13 22.46 +/- 1.78 0.001% * 0.0405% (0.42 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA SER 13 19.14 +/- 2.14 0.003% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 466 (4.42, 3.44, 70.99 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HA THR 46 - HB THR 46 2.57 +/- 0.12 99.963% * 98.0777% (1.00 10.00 3.00 34.52) = 100.000% kept HA PRO 58 - HB THR 46 10.42 +/- 0.85 0.025% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HB THR 46 13.98 +/- 0.54 0.004% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB THR 46 12.93 +/- 0.24 0.006% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% T HA SER 13 - HB THR 46 22.83 +/- 2.16 0.000% * 0.6345% (0.65 10.00 0.02 0.02) = 0.000% T HA SER 37 - HB THR 46 25.92 +/- 0.40 0.000% * 0.9721% (0.99 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB THR 46 17.37 +/- 0.53 0.001% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB THR 46 19.38 +/- 0.24 0.001% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 467 (3.44, 3.44, 70.99 ppm): 1 diagonal assignment: * HB THR 46 - HB THR 46 (1.00) kept Peak 468 (0.75, 3.44, 70.99 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T QG2 THR 46 - HB THR 46 2.17 +/- 0.01 99.927% * 99.5878% (1.00 10.00 3.00 34.52) = 100.000% kept QG2 VAL 18 - HB THR 46 7.76 +/- 0.72 0.057% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB THR 46 10.15 +/- 0.30 0.010% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB THR 46 11.67 +/- 0.51 0.004% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 41 - HB THR 46 15.50 +/- 0.26 0.001% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HB THR 46 18.26 +/- 0.27 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB THR 46 16.41 +/- 0.65 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 469 (4.42, 0.75, 18.88 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HA THR 46 - QG2 THR 46 3.20 +/- 0.05 99.784% * 98.0777% (1.00 10.00 3.00 34.52) = 100.000% kept HA PRO 58 - QG2 THR 46 10.08 +/- 0.77 0.120% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - QG2 THR 46 12.24 +/- 0.78 0.036% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% T HA SER 13 - QG2 THR 46 18.96 +/- 1.91 0.003% * 0.6345% (0.65 10.00 0.02 0.02) = 0.000% HA VAL 42 - QG2 THR 46 11.95 +/- 0.57 0.040% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% T HA SER 37 - QG2 THR 46 22.21 +/- 0.70 0.001% * 0.9721% (0.99 10.00 0.02 0.02) = 0.000% HA GLU- 15 - QG2 THR 46 14.73 +/- 0.63 0.011% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG2 THR 46 17.25 +/- 0.57 0.004% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 470 (3.44, 0.75, 18.88 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 34.5: * O T HB THR 46 - QG2 THR 46 2.17 +/- 0.01 99.998% * 99.8459% (1.00 10.00 3.00 34.52) = 100.000% kept HA LYS+ 112 - QG2 THR 46 13.38 +/- 0.48 0.002% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - QG2 THR 46 17.32 +/- 0.57 0.000% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 471 (0.75, 0.75, 18.88 ppm): 1 diagonal assignment: * QG2 THR 46 - QG2 THR 46 (1.00) kept Peak 472 (4.56, 4.56, 52.00 ppm): 1 diagonal assignment: * HA ALA 47 - HA ALA 47 (1.00) kept Peak 473 (0.37, 4.56, 52.00 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.0, residual support = 9.53: * O T QB ALA 47 - HA ALA 47 2.15 +/- 0.00 99.997% * 99.0048% (0.95 10.00 2.00 9.53) = 100.000% kept T QG1 VAL 42 - HA ALA 47 13.28 +/- 0.33 0.002% * 0.9079% (0.87 10.00 0.02 0.02) = 0.000% QB ALA 64 - HA ALA 47 14.87 +/- 0.49 0.001% * 0.0323% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA ALA 47 17.13 +/- 1.31 0.000% * 0.0551% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 474 (4.56, 0.37, 21.60 ppm): 12 chemical-shift based assignments, quality = 0.931, support = 2.07, residual support = 9.57: * O T HA ALA 47 - QB ALA 47 2.15 +/- 0.00 76.580% * 90.1661% (0.95 10.00 2.00 9.53) = 97.168% kept HA CYS 50 - QB ALA 47 2.69 +/- 0.28 22.810% * 8.8219% (0.42 1.00 4.36 11.19) = 2.832% kept HA TRP 49 - QB ALA 47 4.86 +/- 0.09 0.572% * 0.0251% (0.26 1.00 0.02 17.06) = 0.000% T HA ALA 47 - QG1 VAL 42 13.28 +/- 0.33 0.001% * 0.6906% (0.72 10.00 0.02 0.02) = 0.000% HA VAL 108 - QB ALA 47 9.69 +/- 0.51 0.010% * 0.0884% (0.93 1.00 0.02 0.02) = 0.000% HA VAL 108 - QG1 VAL 42 9.29 +/- 0.29 0.012% * 0.0677% (0.71 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QB ALA 47 10.53 +/- 0.66 0.006% * 0.0371% (0.39 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QG1 VAL 42 12.66 +/- 0.25 0.002% * 0.0284% (0.30 1.00 0.02 0.02) = 0.000% HA CYS 21 - QG1 VAL 42 10.83 +/- 0.50 0.005% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 42 13.46 +/- 0.50 0.001% * 0.0310% (0.32 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB ALA 47 13.25 +/- 0.35 0.001% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 42 17.38 +/- 0.41 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 475 (0.37, 0.37, 21.60 ppm): 2 diagonal assignments: * QB ALA 47 - QB ALA 47 (0.89) kept QG1 VAL 42 - QG1 VAL 42 (0.63) kept Peak 476 (3.99, 3.99, 61.71 ppm): 3 diagonal assignments: * HA SER 48 - HA SER 48 (1.00) kept HB2 SER 82 - HB2 SER 82 (0.35) kept HA VAL 70 - HA VAL 70 (0.06) kept Peak 477 (3.94, 3.99, 61.71 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 1.93, residual support = 9.77: * O T QB SER 48 - HA SER 48 2.31 +/- 0.07 99.070% * 95.8785% (1.00 10.00 1.93 9.77) = 99.998% kept T QB SER 85 - HB2 SER 82 5.17 +/- 0.29 0.842% * 0.2653% (0.27 10.00 0.02 2.00) = 0.002% HA2 GLY 51 - HA SER 48 9.19 +/- 0.50 0.026% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% T QB SER 48 - HB2 SER 82 14.83 +/- 1.30 0.002% * 0.4374% (0.44 10.00 0.02 0.02) = 0.000% T QB SER 85 - HA SER 48 15.39 +/- 0.84 0.001% * 0.6034% (0.61 10.00 0.02 0.02) = 0.000% HB THR 94 - HA SER 48 13.05 +/- 0.56 0.003% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA VAL 70 10.34 +/- 1.64 0.022% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA VAL 70 10.73 +/- 0.75 0.011% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% T QB SER 117 - HA VAL 70 16.41 +/- 0.68 0.001% * 0.1466% (0.15 10.00 0.02 0.02) = 0.000% HB THR 94 - HB2 SER 82 14.05 +/- 0.44 0.002% * 0.0429% (0.43 1.00 0.02 0.02) = 0.000% T QB SER 117 - HA SER 48 22.70 +/- 0.42 0.000% * 0.6436% (0.65 10.00 0.02 0.02) = 0.000% HA ALA 120 - HA VAL 70 13.34 +/- 1.04 0.003% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% T HA2 GLY 16 - HA SER 48 23.58 +/- 1.08 0.000% * 0.6034% (0.61 10.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA VAL 70 13.78 +/- 0.81 0.002% * 0.0214% (0.22 1.00 0.02 0.02) = 0.000% HA PHE 60 - HA VAL 70 10.41 +/- 0.51 0.012% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% T QB SER 48 - HA VAL 70 23.64 +/- 0.45 0.000% * 0.2267% (0.23 10.00 0.02 0.02) = 0.000% T QB SER 85 - HA VAL 70 21.75 +/- 0.28 0.000% * 0.1375% (0.14 10.00 0.02 0.02) = 0.000% T QB SER 117 - HB2 SER 82 25.07 +/- 0.71 0.000% * 0.2830% (0.28 10.00 0.02 0.02) = 0.000% HB THR 94 - HA VAL 70 17.81 +/- 0.42 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA PHE 60 - HA SER 48 17.03 +/- 0.67 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 48 22.04 +/- 0.90 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 48 26.84 +/- 0.59 0.000% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 SER 82 24.12 +/- 0.54 0.000% * 0.0392% (0.39 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 48 28.73 +/- 0.45 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 SER 82 29.15 +/- 1.00 0.000% * 0.0414% (0.42 1.00 0.02 0.02) = 0.000% HA PHE 60 - HB2 SER 82 21.93 +/- 0.75 0.000% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 SER 82 27.76 +/- 0.85 0.000% * 0.0265% (0.27 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 SER 82 29.87 +/- 1.02 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HA VAL 70 26.61 +/- 0.73 0.000% * 0.0203% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 SER 82 28.01 +/- 0.81 0.000% * 0.0230% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 478 (3.99, 3.94, 63.31 ppm): 1 diagonal assignment: QB SER 85 - QB SER 85 (0.03) kept Reference assignment not found: HA SER 48 - QB SER 48 Peak 479 (3.94, 3.94, 63.31 ppm): 3 diagonal assignments: * QB SER 48 - QB SER 48 (1.00) kept QB SER 117 - QB SER 117 (0.17) kept QB SER 85 - QB SER 85 (0.15) kept Peak 480 (4.58, 4.58, 54.06 ppm): 2 diagonal assignments: * HA TRP 49 - HA TRP 49 (1.00) kept HA CYS 50 - HA CYS 50 (0.89) kept Peak 481 (3.69, 4.58, 54.06 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.89, residual support = 75.4: * O T HB2 TRP 49 - HA TRP 49 2.41 +/- 0.06 99.278% * 96.9997% (1.00 10.00 3.89 75.38) = 99.993% kept T HB2 TRP 49 - HA CYS 50 5.52 +/- 0.05 0.696% * 0.9143% (0.94 10.00 0.02 2.86) = 0.007% T HA2 GLY 109 - HA CYS 50 11.68 +/- 0.78 0.008% * 0.7321% (0.75 10.00 0.02 0.02) = 0.000% T HA2 GLY 109 - HA TRP 49 15.92 +/- 0.81 0.001% * 0.7767% (0.80 10.00 0.02 0.02) = 0.000% HA ALA 84 - HA CYS 50 13.99 +/- 0.56 0.003% * 0.0865% (0.89 1.00 0.02 0.02) = 0.000% HA VAL 75 - HA CYS 50 11.32 +/- 0.45 0.010% * 0.0124% (0.13 1.00 0.02 0.02) = 0.000% HA ALA 84 - HA TRP 49 16.99 +/- 0.40 0.001% * 0.0918% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA CYS 50 18.95 +/- 0.62 0.000% * 0.0906% (0.93 1.00 0.02 0.02) = 0.000% HA VAL 75 - HA TRP 49 13.91 +/- 0.44 0.003% * 0.0131% (0.14 1.00 0.02 0.02) = 0.000% HA THR 118 - HA CYS 50 20.73 +/- 0.64 0.000% * 0.0906% (0.93 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA TRP 49 24.09 +/- 0.59 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% HA THR 118 - HA TRP 49 25.93 +/- 0.55 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 482 (3.15, 4.58, 54.06 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.89, residual support = 75.4: * O T HB3 TRP 49 - HA TRP 49 2.44 +/- 0.06 99.544% * 98.8838% (0.84 10.00 3.89 75.38) = 99.996% kept T HB3 TRP 49 - HA CYS 50 6.02 +/- 0.12 0.451% * 0.9320% (0.79 10.00 0.02 2.86) = 0.004% HB3 PHE 59 - HA CYS 50 12.87 +/- 0.57 0.005% * 0.0893% (0.75 1.00 0.02 0.02) = 0.000% HB3 PHE 59 - HA TRP 49 17.90 +/- 0.66 0.001% * 0.0948% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 483 (4.58, 3.69, 29.61 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.89, residual support = 75.4: * O T HA TRP 49 - HB2 TRP 49 2.41 +/- 0.06 99.187% * 97.9260% (1.00 10.00 3.89 75.38) = 99.993% kept T HA CYS 50 - HB2 TRP 49 5.52 +/- 0.05 0.695% * 0.9263% (0.95 10.00 0.02 2.86) = 0.007% HA ALA 47 - HB2 TRP 49 7.48 +/- 0.17 0.115% * 0.0272% (0.28 1.00 0.02 17.06) = 0.000% T HA1 GLY 109 - HB2 TRP 49 16.38 +/- 0.89 0.001% * 0.9451% (0.97 10.00 0.02 0.02) = 0.000% HA CYS 21 - HB2 TRP 49 19.85 +/- 0.53 0.000% * 0.0926% (0.95 1.00 0.02 0.02) = 0.000% HA VAL 108 - HB2 TRP 49 16.51 +/- 0.64 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 TRP 49 31.26 +/- 0.42 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 484 (3.69, 3.69, 29.61 ppm): 1 diagonal assignment: * HB2 TRP 49 - HB2 TRP 49 (1.00) kept Peak 485 (3.15, 3.69, 29.61 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 3.0, residual support = 75.4: * O T HB3 TRP 49 - HB2 TRP 49 1.75 +/- 0.00 100.000% * 99.9042% (0.84 10.00 3.00 75.38) = 100.000% kept HB3 PHE 59 - HB2 TRP 49 17.89 +/- 0.73 0.000% * 0.0958% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 486 (4.58, 3.15, 29.61 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 3.89, residual support = 75.4: * O T HA TRP 49 - HB3 TRP 49 2.44 +/- 0.06 99.312% * 98.7661% (0.84 10.00 3.89 75.38) = 99.996% kept T HA CYS 50 - HB3 TRP 49 6.02 +/- 0.12 0.450% * 0.9343% (0.79 10.00 0.02 2.86) = 0.004% HA ALA 47 - HB3 TRP 49 6.70 +/- 0.17 0.236% * 0.0275% (0.23 1.00 0.02 17.06) = 0.000% HA1 GLY 109 - HB3 TRP 49 16.76 +/- 0.90 0.001% * 0.0953% (0.81 1.00 0.02 0.02) = 0.000% HA CYS 21 - HB3 TRP 49 19.19 +/- 0.58 0.000% * 0.0934% (0.79 1.00 0.02 0.02) = 0.000% HA VAL 108 - HB3 TRP 49 16.66 +/- 0.62 0.001% * 0.0195% (0.17 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB3 TRP 49 30.90 +/- 0.39 0.000% * 0.0639% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 487 (3.69, 3.15, 29.61 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 3.0, residual support = 75.4: * O T HB2 TRP 49 - HB3 TRP 49 1.75 +/- 0.00 99.999% * 99.6151% (0.84 10.00 3.00 75.38) = 100.000% kept HA2 GLY 109 - HB3 TRP 49 15.09 +/- 0.91 0.000% * 0.0798% (0.67 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB3 TRP 49 16.50 +/- 0.41 0.000% * 0.0942% (0.79 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB3 TRP 49 14.63 +/- 0.35 0.000% * 0.0135% (0.11 1.00 0.02 0.02) = 0.000% HA ILE 119 - HB3 TRP 49 24.73 +/- 0.61 0.000% * 0.0987% (0.83 1.00 0.02 0.02) = 0.000% HA THR 118 - HB3 TRP 49 26.16 +/- 0.64 0.000% * 0.0987% (0.83 1.00 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 488 (3.15, 3.15, 29.61 ppm): 1 diagonal assignment: * HB3 TRP 49 - HB3 TRP 49 (0.70) kept Peak 489 (4.58, 4.58, 54.04 ppm): 2 diagonal assignments: * HA CYS 50 - HA CYS 50 (1.00) kept HA TRP 49 - HA TRP 49 (0.89) kept Peak 490 (2.80, 4.58, 54.04 ppm): 10 chemical-shift based assignments, quality = 0.999, support = 1.72, residual support = 7.23: * O T QB CYS 50 - HA CYS 50 2.18 +/- 0.03 98.510% * 47.2634% (1.00 10.00 1.70 7.30) = 98.487% kept T QB CYS 50 - HA TRP 49 4.53 +/- 0.31 1.363% * 52.4683% (0.94 10.00 3.18 2.86) = 1.513% kept QE LYS+ 74 - HA CYS 50 8.10 +/- 1.30 0.069% * 0.0555% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA TRP 49 8.56 +/- 0.86 0.033% * 0.0179% (0.32 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA CYS 50 9.14 +/- 0.47 0.019% * 0.0190% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA TRP 49 11.71 +/- 1.13 0.005% * 0.0524% (0.94 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HA CYS 50 16.50 +/- 0.91 0.001% * 0.0190% (0.34 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HA TRP 49 20.53 +/- 0.83 0.000% * 0.0179% (0.32 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HA CYS 50 27.43 +/- 0.65 0.000% * 0.0446% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HA TRP 49 31.69 +/- 0.64 0.000% * 0.0420% (0.75 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 491 (4.58, 2.80, 44.93 ppm): 7 chemical-shift based assignments, quality = 0.999, support = 1.72, residual support = 7.23: * O T HA CYS 50 - QB CYS 50 2.18 +/- 0.03 97.992% * 47.2206% (1.00 10.00 1.70 7.30) = 98.480% kept T HA TRP 49 - QB CYS 50 4.53 +/- 0.31 1.358% * 52.6105% (0.95 10.00 3.18 2.86) = 1.520% kept HA ALA 47 - QB CYS 50 5.15 +/- 0.45 0.644% * 0.0249% (0.45 1.00 0.02 11.19) = 0.000% HA1 GLY 109 - QB CYS 50 13.34 +/- 0.74 0.002% * 0.0555% (1.00 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB CYS 50 13.56 +/- 0.86 0.002% * 0.0445% (0.80 1.00 0.02 0.02) = 0.000% HA VAL 108 - QB CYS 50 12.29 +/- 0.80 0.003% * 0.0190% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - QB CYS 50 24.19 +/- 1.06 0.000% * 0.0249% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 492 (2.80, 2.80, 44.93 ppm): 1 diagonal assignment: * QB CYS 50 - QB CYS 50 (1.00) kept Peak 493 (4.51, 3.98, 51.93 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 7.16, residual support = 204.5: * O T HA PRO 52 - HD2 PRO 52 3.98 +/- 0.00 98.952% * 99.8323% (1.00 10.00 7.16 204.52) = 100.000% kept HA ALA 91 - HD2 PRO 52 8.83 +/- 0.47 0.878% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HD2 PRO 52 12.12 +/- 0.68 0.132% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 107 - HD2 PRO 52 15.18 +/- 0.50 0.033% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - HD2 PRO 52 20.68 +/- 0.45 0.005% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.20 A, kept. Peak 494 (2.63, 3.98, 51.93 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.55, residual support = 204.5: * O T HB2 PRO 52 - HD2 PRO 52 3.85 +/- 0.00 99.978% * 99.5699% (1.00 10.00 6.55 204.52) = 100.000% kept T HG2 MET 96 - HD2 PRO 52 18.49 +/- 0.43 0.008% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HD2 PRO 52 17.08 +/- 0.43 0.013% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 495 (1.84, 3.98, 51.93 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.68, residual support = 204.5: * O T HB3 PRO 52 - HD2 PRO 52 4.04 +/- 0.00 85.554% * 98.1836% (1.00 10.00 6.68 204.52) = 99.994% kept HG2 PRO 93 - HD2 PRO 52 6.06 +/- 0.60 8.932% * 0.0303% (0.31 1.00 0.02 2.26) = 0.003% HG2 ARG+ 54 - HD2 PRO 52 6.59 +/- 0.59 5.378% * 0.0368% (0.38 1.00 0.02 0.02) = 0.002% T QB LYS+ 81 - HD2 PRO 52 14.80 +/- 0.54 0.036% * 0.1515% (0.15 10.00 0.02 0.02) = 0.000% T HG LEU 123 - HD2 PRO 52 23.25 +/- 0.96 0.002% * 0.9818% (1.00 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 PRO 52 13.13 +/- 0.57 0.076% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HD2 PRO 52 24.91 +/- 0.51 0.002% * 0.2448% (0.25 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 PRO 52 19.91 +/- 0.54 0.006% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 52 22.76 +/- 0.62 0.003% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 52 22.87 +/- 0.49 0.003% * 0.0750% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 PRO 52 20.91 +/- 0.46 0.004% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 PRO 52 23.90 +/- 0.53 0.002% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 PRO 52 27.09 +/- 1.36 0.001% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 52 25.16 +/- 0.44 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.17 A, kept. Peak 496 (2.32, 3.98, 51.93 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.56, residual support = 204.5: * O T HG2 PRO 52 - HD2 PRO 52 2.67 +/- 0.27 99.023% * 99.6094% (1.00 10.00 6.56 204.52) = 99.999% kept HG2 MET 92 - HD2 PRO 52 6.19 +/- 0.74 0.957% * 0.0644% (0.65 1.00 0.02 0.02) = 0.001% QG GLU- 114 - HD2 PRO 52 13.25 +/- 1.15 0.008% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HD2 PRO 52 14.13 +/- 0.60 0.005% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HD2 PRO 52 13.79 +/- 0.81 0.006% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 52 27.37 +/- 0.46 0.000% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HD2 PRO 52 33.71 +/- 0.65 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 497 (2.08, 3.98, 51.93 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.56, residual support = 204.5: * O T HG3 PRO 52 - HD2 PRO 52 2.50 +/- 0.27 99.124% * 98.5427% (1.00 10.00 6.56 204.52) = 100.000% kept HB2 PRO 93 - HD2 PRO 52 5.96 +/- 0.63 0.866% * 0.0304% (0.31 1.00 0.02 2.26) = 0.000% T HG2 PRO 58 - HD2 PRO 52 12.32 +/- 0.60 0.009% * 0.9854% (1.00 10.00 0.02 0.02) = 0.000% T QB GLN 32 - HD2 PRO 52 26.04 +/- 0.51 0.000% * 0.1950% (0.20 10.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 52 26.76 +/- 1.42 0.000% * 0.0977% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 52 21.42 +/- 0.97 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 52 26.86 +/- 1.00 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 52 34.51 +/- 3.98 0.000% * 0.0966% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 498 (3.98, 3.98, 51.93 ppm): 1 diagonal assignment: * HD2 PRO 52 - HD2 PRO 52 (1.00) kept Peak 499 (4.51, 4.51, 65.44 ppm): 1 diagonal assignment: * HA PRO 52 - HA PRO 52 (1.00) kept Peak 500 (2.63, 4.51, 65.44 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.09, residual support = 204.5: * O T HB2 PRO 52 - HA PRO 52 2.73 +/- 0.00 99.996% * 99.5699% (1.00 10.00 5.09 204.52) = 100.000% kept T HG2 MET 96 - HA PRO 52 19.28 +/- 0.50 0.001% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HA PRO 52 15.90 +/- 0.82 0.003% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 501 (1.84, 4.51, 65.44 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.09, residual support = 204.5: * O T HB3 PRO 52 - HA PRO 52 2.30 +/- 0.00 98.169% * 99.2796% (1.00 10.00 6.09 204.52) = 99.999% kept HG2 ARG+ 54 - HA PRO 52 5.36 +/- 1.00 1.242% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA PRO 52 5.51 +/- 0.43 0.586% * 0.0306% (0.31 1.00 0.02 2.26) = 0.000% T QB LYS+ 81 - HA PRO 52 17.72 +/- 0.64 0.000% * 0.1532% (0.15 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA PRO 52 15.19 +/- 1.12 0.001% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 52 19.11 +/- 0.80 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 52 21.67 +/- 1.27 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 52 23.48 +/- 0.60 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 52 20.23 +/- 0.51 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 52 23.87 +/- 0.61 0.000% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA PRO 52 24.31 +/- 0.50 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA PRO 52 26.85 +/- 1.64 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 52 26.38 +/- 0.63 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 52 25.45 +/- 0.46 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 502 (2.32, 4.51, 65.44 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 204.5: * O T HG2 PRO 52 - HA PRO 52 3.91 +/- 0.04 96.436% * 99.6094% (1.00 10.00 5.98 204.52) = 99.998% kept HG2 MET 92 - HA PRO 52 7.49 +/- 1.17 3.257% * 0.0644% (0.65 1.00 0.02 0.02) = 0.002% QG GLU- 114 - HA PRO 52 11.47 +/- 1.08 0.179% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA PRO 52 12.24 +/- 0.97 0.117% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA PRO 52 17.71 +/- 0.59 0.012% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 52 30.43 +/- 0.50 0.000% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA PRO 52 35.29 +/- 0.81 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.37 A, kept. Peak 503 (2.08, 4.51, 65.44 ppm): 8 chemical-shift based assignments, quality = 0.995, support = 0.0199, residual support = 203.5: * O T HG3 PRO 52 - HA PRO 52 3.94 +/- 0.04 95.019% * 43.4641% (1.00 10.00 0.02 204.52) = 99.494% kept T HG2 PRO 58 - HA PRO 52 10.35 +/- 0.97 0.340% * 43.4641% (1.00 10.00 0.02 0.02) = 0.356% HB2 PRO 93 - HA PRO 52 6.71 +/- 0.56 4.638% * 1.3415% (0.31 1.00 0.02 2.26) = 0.150% HB2 GLU- 14 - HA PRO 52 28.45 +/- 1.45 0.001% * 4.3079% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA PRO 52 26.83 +/- 1.16 0.001% * 1.6313% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 52 24.48 +/- 1.01 0.002% * 0.6706% (0.15 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 52 36.14 +/- 3.38 0.000% * 4.2603% (0.98 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 52 27.86 +/- 0.57 0.001% * 0.8601% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 20 structures by 0.86 A, eliminated. Peak unassigned. Peak 504 (3.98, 4.51, 65.44 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 0.02, residual support = 204.5: * O T HD2 PRO 52 - HA PRO 52 3.98 +/- 0.00 99.805% * 65.1229% (1.00 10.00 0.02 204.52) = 99.987% kept HA SER 48 - HA PRO 52 11.72 +/- 0.24 0.154% * 4.7289% (0.73 1.00 0.02 0.02) = 0.011% HA ALA 88 - HA PRO 52 18.94 +/- 0.53 0.009% * 6.0116% (0.92 1.00 0.02 0.02) = 0.001% QB SER 85 - HA PRO 52 18.83 +/- 0.67 0.009% * 3.1699% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA PRO 52 21.40 +/- 1.07 0.004% * 3.6870% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 18 - HA PRO 52 19.12 +/- 0.96 0.008% * 1.8107% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA PRO 52 20.93 +/- 0.93 0.005% * 1.2888% (0.20 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HA PRO 52 23.65 +/- 0.65 0.002% * 2.2214% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA PRO 52 25.24 +/- 0.85 0.002% * 3.1699% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 32 - HA PRO 52 31.06 +/- 0.61 0.000% * 6.1604% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HA PRO 52 29.63 +/- 0.55 0.001% * 1.6239% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA PRO 52 31.54 +/- 0.64 0.000% * 1.0048% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 20 structures by 0.80 A, eliminated. Peak unassigned. Peak 505 (4.51, 2.63, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.09, residual support = 204.5: * O T HA PRO 52 - HB2 PRO 52 2.73 +/- 0.00 99.554% * 99.4915% (1.00 10.00 5.09 204.52) = 100.000% kept HA LYS+ 111 - HB2 PRO 52 8.40 +/- 0.73 0.141% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB2 PRO 52 8.37 +/- 1.00 0.169% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG2 MET 96 8.90 +/- 0.88 0.101% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 PRO 52 12.10 +/- 0.52 0.014% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% T HA PRO 52 - HG2 MET 96 19.28 +/- 0.50 0.001% * 0.2923% (0.29 10.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 MET 96 12.28 +/- 1.01 0.014% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HG2 MET 96 16.27 +/- 0.76 0.002% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HA ALA 91 - HG2 MET 96 14.70 +/- 0.55 0.004% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB2 PRO 52 21.32 +/- 0.47 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 506 (2.63, 2.63, 32.81 ppm): 2 diagonal assignments: * HB2 PRO 52 - HB2 PRO 52 (1.00) kept HG2 MET 96 - HG2 MET 96 (0.11) kept Peak 507 (1.84, 2.63, 32.81 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 6.04, residual support = 204.5: * O T HB3 PRO 52 - HB2 PRO 52 1.75 +/- 0.00 96.044% * 98.7825% (1.00 10.00 6.04 204.52) = 99.999% kept HG2 PRO 93 - HB2 PRO 52 3.25 +/- 0.46 3.311% * 0.0305% (0.31 1.00 0.02 2.26) = 0.001% HG12 ILE 103 - HG2 MET 96 4.52 +/- 0.59 0.498% * 0.0260% (0.26 1.00 0.02 9.45) = 0.000% HG2 ARG+ 54 - HB2 PRO 52 7.35 +/- 0.87 0.024% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 MET 96 6.99 +/- 1.16 0.036% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 MET 96 6.09 +/- 0.42 0.062% * 0.0119% (0.12 1.00 0.02 9.45) = 0.000% HB3 ASP- 105 - HG2 MET 96 7.79 +/- 0.77 0.015% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 52 15.85 +/- 0.71 0.000% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 MET 96 8.97 +/- 0.35 0.006% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 MET 96 18.44 +/- 0.49 0.000% * 0.2902% (0.29 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 52 12.76 +/- 1.16 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 MET 96 14.41 +/- 0.56 0.000% * 0.0448% (0.05 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 52 18.71 +/- 0.69 0.000% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 MET 96 17.02 +/- 0.77 0.000% * 0.0290% (0.29 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 52 20.98 +/- 1.21 0.000% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 MET 96 14.04 +/- 0.45 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 MET 96 15.76 +/- 0.52 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 MET 96 13.40 +/- 0.79 0.001% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 52 21.05 +/- 0.56 0.000% * 0.0886% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 52 18.31 +/- 0.52 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 MET 96 14.35 +/- 0.75 0.000% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 52 21.82 +/- 0.60 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 PRO 52 21.86 +/- 0.50 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 MET 96 19.45 +/- 1.81 0.000% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 PRO 52 26.14 +/- 1.76 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 MET 96 21.43 +/- 0.75 0.000% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 52 24.96 +/- 0.56 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 52 23.40 +/- 0.46 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 508 (2.32, 2.63, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.03, residual support = 204.5: * O T HG2 PRO 52 - HB2 PRO 52 2.63 +/- 0.24 95.011% * 99.2053% (1.00 10.00 6.03 204.52) = 99.997% kept HG2 MET 92 - HB2 PRO 52 5.29 +/- 1.27 4.915% * 0.0642% (0.65 1.00 0.02 0.02) = 0.003% QG GLU- 114 - HB2 PRO 52 10.09 +/- 1.13 0.037% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 96 11.27 +/- 1.05 0.019% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 MET 96 17.76 +/- 0.96 0.001% * 0.2914% (0.29 10.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 PRO 52 16.23 +/- 0.69 0.002% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PRO 52 12.68 +/- 0.84 0.009% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 96 16.37 +/- 0.69 0.002% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 96 15.83 +/- 0.49 0.002% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 MET 96 19.50 +/- 1.08 0.001% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 MET 96 19.82 +/- 0.80 0.001% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB2 PRO 52 28.57 +/- 0.49 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 MET 96 18.53 +/- 0.56 0.001% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 PRO 52 33.54 +/- 0.66 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 509 (2.08, 2.63, 32.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.02, residual support = 204.5: * O T HG3 PRO 52 - HB2 PRO 52 2.48 +/- 0.24 97.580% * 98.0617% (1.00 10.00 6.02 204.52) = 99.999% kept HB2 PRO 93 - HB2 PRO 52 4.81 +/- 0.49 2.385% * 0.0303% (0.31 1.00 0.02 2.26) = 0.001% T HG2 PRO 58 - HB2 PRO 52 10.74 +/- 0.88 0.021% * 0.9806% (1.00 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - HG2 MET 96 17.35 +/- 0.58 0.001% * 0.2881% (0.29 10.00 0.02 0.02) = 0.000% T HG2 PRO 58 - HG2 MET 96 17.82 +/- 0.58 0.001% * 0.2881% (0.29 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 MET 96 13.16 +/- 0.43 0.005% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% QB GLN 32 - HG2 MET 96 14.47 +/- 0.92 0.003% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 24 - HG2 MET 96 14.81 +/- 1.17 0.003% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 MET 96 22.87 +/- 1.69 0.000% * 0.0286% (0.29 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 52 27.83 +/- 1.39 0.000% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 MET 96 19.67 +/- 0.82 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 52 22.45 +/- 1.01 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 52 26.15 +/- 1.09 0.000% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 MET 96 29.65 +/- 3.81 0.000% * 0.0282% (0.29 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 52 26.17 +/- 0.54 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 52 35.58 +/- 3.50 0.000% * 0.0961% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 510 (3.98, 2.63, 32.81 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 6.55, residual support = 204.5: * O T HD2 PRO 52 - HB2 PRO 52 3.85 +/- 0.00 99.249% * 99.0230% (1.00 10.00 6.55 204.52) = 100.000% kept HA SER 48 - HB2 PRO 52 11.29 +/- 0.37 0.161% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 MET 96 10.78 +/- 0.57 0.221% * 0.0269% (0.27 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG2 MET 96 18.49 +/- 0.43 0.008% * 0.2909% (0.29 10.00 0.02 0.02) = 0.000% QB SER 85 - HG2 MET 96 11.78 +/- 0.56 0.129% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 PRO 52 16.28 +/- 0.54 0.018% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 MET 96 14.86 +/- 0.90 0.033% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 PRO 52 16.60 +/- 0.71 0.016% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 MET 96 14.60 +/- 1.03 0.037% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 MET 96 14.74 +/- 0.51 0.033% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 PRO 52 18.29 +/- 0.85 0.009% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PRO 52 21.19 +/- 0.94 0.004% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 MET 96 16.01 +/- 1.04 0.021% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 MET 96 19.68 +/- 0.50 0.006% * 0.0211% (0.21 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PRO 52 21.37 +/- 0.72 0.004% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 MET 96 16.21 +/- 0.76 0.019% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 MET 96 19.24 +/- 0.63 0.007% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 PRO 52 20.12 +/- 0.91 0.005% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PRO 52 24.82 +/- 0.71 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 MET 96 20.60 +/- 1.25 0.005% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 MET 96 16.94 +/- 0.82 0.014% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB2 PRO 52 29.07 +/- 0.59 0.001% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PRO 52 27.78 +/- 0.51 0.001% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 PRO 52 29.85 +/- 0.57 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.70 A violated in 0 structures by 0.00 A, kept. Peak 511 (4.51, 1.84, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.09, residual support = 204.5: * O T HA PRO 52 - HB3 PRO 52 2.30 +/- 0.00 99.891% * 99.6990% (1.00 10.00 6.09 204.52) = 100.000% kept HA LYS+ 111 - HB3 PRO 52 8.95 +/- 0.85 0.036% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB3 PRO 52 8.81 +/- 1.05 0.044% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB LYS+ 81 9.75 +/- 0.94 0.021% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% T HA PRO 52 - QB LYS+ 81 17.72 +/- 0.64 0.000% * 0.1144% (0.11 10.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 PRO 52 13.40 +/- 0.56 0.003% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - QB LYS+ 81 12.79 +/- 0.43 0.003% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB3 PRO 52 22.87 +/- 0.45 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - QB LYS+ 81 20.74 +/- 0.63 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB LYS+ 81 17.96 +/- 0.49 0.000% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 512 (2.63, 1.84, 32.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.04, residual support = 204.5: * O T HB2 PRO 52 - HB3 PRO 52 1.75 +/- 0.00 99.999% * 99.4073% (1.00 10.00 6.04 204.52) = 100.000% kept T HG2 MET 96 - HB3 PRO 52 18.44 +/- 0.49 0.000% * 0.3731% (0.38 10.00 0.02 0.02) = 0.000% T HB2 PRO 52 - QB LYS+ 81 15.85 +/- 0.71 0.000% * 0.1140% (0.11 10.00 0.02 0.02) = 0.000% T HG2 MET 96 - QB LYS+ 81 14.41 +/- 0.56 0.000% * 0.0428% (0.04 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HB3 PRO 52 17.11 +/- 0.74 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB2 ASP- 62 - QB LYS+ 81 23.68 +/- 0.35 0.000% * 0.0065% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 513 (1.84, 1.84, 32.81 ppm): 2 diagonal assignments: * HB3 PRO 52 - HB3 PRO 52 (1.00) kept QB LYS+ 81 - QB LYS+ 81 (0.02) kept Peak 514 (2.32, 1.84, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.12, residual support = 204.5: * O T HG2 PRO 52 - HB3 PRO 52 2.53 +/- 0.31 96.087% * 99.4355% (1.00 10.00 6.12 204.52) = 99.998% kept HG2 MET 92 - HB3 PRO 52 5.57 +/- 1.37 3.590% * 0.0643% (0.65 1.00 0.02 0.02) = 0.002% HB2 GLU- 79 - QB LYS+ 81 7.01 +/- 0.21 0.272% * 0.0091% (0.09 1.00 0.02 1.45) = 0.000% QG GLU- 114 - HB3 PRO 52 10.99 +/- 1.11 0.024% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% T HG2 PRO 52 - QB LYS+ 81 14.57 +/- 0.70 0.004% * 0.1141% (0.11 10.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 PRO 52 17.24 +/- 0.72 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 PRO 52 13.80 +/- 0.91 0.005% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QB LYS+ 81 12.43 +/- 1.83 0.010% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - QB LYS+ 81 13.61 +/- 0.59 0.005% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% QG GLU- 114 - QB LYS+ 81 18.08 +/- 0.82 0.001% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 52 29.90 +/- 0.48 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - QB LYS+ 81 23.02 +/- 0.63 0.000% * 0.0176% (0.02 10.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 PRO 52 35.24 +/- 0.64 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB LYS+ 81 24.62 +/- 0.66 0.000% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 515 (2.08, 1.84, 32.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.11, residual support = 204.5: * O T HG3 PRO 52 - HB3 PRO 52 2.73 +/- 0.31 98.961% * 98.1909% (1.00 10.00 6.11 204.52) = 99.997% kept T HB2 PRO 93 - HB3 PRO 52 6.47 +/- 0.49 0.800% * 0.3031% (0.31 10.00 0.02 2.26) = 0.002% T HG2 PRO 58 - HB3 PRO 52 11.82 +/- 0.96 0.018% * 0.9819% (1.00 10.00 0.02 0.02) = 0.000% T HG3 PRO 52 - QB LYS+ 81 14.43 +/- 0.78 0.006% * 0.1126% (0.11 10.00 0.02 0.02) = 0.000% HB VAL 24 - QB LYS+ 81 8.03 +/- 0.64 0.205% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% T HG2 PRO 58 - QB LYS+ 81 22.23 +/- 0.53 0.000% * 0.1126% (0.11 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - QB LYS+ 81 14.01 +/- 0.68 0.006% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 52 29.34 +/- 1.40 0.000% * 0.0973% (0.99 1.00 0.02 0.02) = 0.000% QB GLN 32 - QB LYS+ 81 17.02 +/- 0.40 0.002% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 52 23.71 +/- 0.98 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 52 27.75 +/- 1.10 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QB LYS+ 81 23.97 +/- 0.88 0.000% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 52 37.06 +/- 3.58 0.000% * 0.0962% (0.98 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 52 27.62 +/- 0.54 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QB LYS+ 81 29.96 +/- 4.55 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QB LYS+ 81 27.47 +/- 0.82 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.04 A, kept. Peak 516 (3.98, 1.84, 32.81 ppm): 24 chemical-shift based assignments, quality = 0.996, support = 0.0199, residual support = 203.7: * O T HD2 PRO 52 - HB3 PRO 52 4.04 +/- 0.00 54.982% * 32.6192% (1.00 10.00 0.02 204.52) = 99.581% kept QB SER 85 - QB LYS+ 81 4.68 +/- 0.26 23.390% * 0.1821% (0.06 1.00 0.02 0.02) = 0.237% HB2 SER 82 - QB LYS+ 81 4.94 +/- 0.67 20.723% * 0.1276% (0.04 1.00 0.02 12.56) = 0.147% HA ALA 88 - QB LYS+ 81 8.57 +/- 0.51 0.638% * 0.3454% (0.11 1.00 0.02 0.02) = 0.012% HA SER 48 - HB3 PRO 52 11.80 +/- 0.38 0.089% * 2.3686% (0.73 1.00 0.02 0.02) = 0.012% T HD2 PRO 52 - QB LYS+ 81 14.80 +/- 0.54 0.023% * 3.7418% (0.11 10.00 0.02 0.02) = 0.005% HA ALA 88 - HB3 PRO 52 17.17 +/- 0.56 0.009% * 3.0111% (0.92 1.00 0.02 0.02) = 0.002% HA SER 48 - QB LYS+ 81 11.71 +/- 0.82 0.098% * 0.2717% (0.08 1.00 0.02 0.02) = 0.001% T HA GLN 32 - QB LYS+ 81 19.54 +/- 0.42 0.004% * 3.5396% (0.11 10.00 0.02 0.02) = 0.001% QB SER 85 - HB3 PRO 52 17.37 +/- 0.74 0.009% * 1.5877% (0.49 1.00 0.02 0.02) = 0.001% T HA GLU- 29 - QB LYS+ 81 16.84 +/- 0.42 0.011% * 0.9330% (0.03 10.00 0.02 0.02) = 0.001% T HA GLN 32 - HB3 PRO 52 30.73 +/- 0.59 0.000% * 30.8564% (0.95 10.00 0.02 0.02) = 0.000% HA VAL 18 - HB3 PRO 52 19.90 +/- 0.86 0.004% * 0.9069% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB3 PRO 52 22.67 +/- 0.98 0.002% * 1.8467% (0.57 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB3 PRO 52 29.35 +/- 0.49 0.000% * 8.1337% (0.25 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 PRO 52 22.42 +/- 0.78 0.002% * 1.1127% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB3 PRO 52 21.45 +/- 0.97 0.003% * 0.6455% (0.20 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB3 PRO 52 31.55 +/- 0.55 0.000% * 5.0330% (0.15 10.00 0.02 0.02) = 0.000% T HA LYS+ 33 - QB LYS+ 81 22.03 +/- 0.45 0.002% * 0.5773% (0.02 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 PRO 52 26.37 +/- 0.73 0.001% * 1.5877% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 81 18.82 +/- 0.44 0.005% * 0.1040% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QB LYS+ 81 25.15 +/- 0.39 0.001% * 0.2118% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB LYS+ 81 25.56 +/- 0.52 0.001% * 0.1821% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 120 - QB LYS+ 81 26.83 +/- 0.46 0.001% * 0.0740% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 20 structures by 0.86 A, eliminated. Peak unassigned. Peak 517 (4.51, 2.32, 28.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 204.5: * O T HA PRO 52 - HG2 PRO 52 3.91 +/- 0.04 96.959% * 99.8323% (1.00 10.00 5.98 204.52) = 99.999% kept HA ALA 91 - HG2 PRO 52 7.33 +/- 0.65 2.707% * 0.0308% (0.31 1.00 0.02 0.02) = 0.001% HA LYS+ 111 - HG2 PRO 52 10.71 +/- 0.90 0.275% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG2 PRO 52 13.86 +/- 0.89 0.055% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 52 21.29 +/- 0.85 0.004% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.02 A, kept. Peak 518 (2.63, 2.32, 28.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.03, residual support = 204.5: * O T HB2 PRO 52 - HG2 PRO 52 2.63 +/- 0.24 99.998% * 99.5699% (1.00 10.00 6.03 204.52) = 100.000% kept T HG2 MET 96 - HG2 PRO 52 17.76 +/- 0.96 0.001% * 0.3737% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HG2 PRO 52 17.73 +/- 0.92 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 519 (1.84, 2.32, 28.73 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.12, residual support = 204.5: * O T HB3 PRO 52 - HG2 PRO 52 2.53 +/- 0.31 93.464% * 99.2796% (1.00 10.00 6.12 204.52) = 99.998% kept HG2 PRO 93 - HG2 PRO 52 4.96 +/- 0.89 6.405% * 0.0306% (0.31 1.00 0.02 2.26) = 0.002% HG2 ARG+ 54 - HG2 PRO 52 8.15 +/- 0.51 0.113% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 52 14.57 +/- 0.70 0.003% * 0.1532% (0.15 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 52 11.82 +/- 0.94 0.012% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 52 21.90 +/- 0.90 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 52 20.44 +/- 0.96 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 52 23.21 +/- 1.32 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 52 22.73 +/- 0.87 0.000% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 52 20.05 +/- 0.90 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 52 22.84 +/- 0.87 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 52 27.79 +/- 1.72 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 52 25.48 +/- 0.84 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 52 24.41 +/- 0.74 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 520 (2.32, 2.32, 28.73 ppm): 1 diagonal assignment: * HG2 PRO 52 - HG2 PRO 52 (1.00) kept Peak 521 (2.08, 2.32, 28.73 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.99, residual support = 204.5: * O T HG3 PRO 52 - HG2 PRO 52 1.75 +/- 0.00 99.846% * 98.7160% (1.00 10.00 5.99 204.52) = 100.000% kept HB2 PRO 93 - HG2 PRO 52 5.80 +/- 0.96 0.153% * 0.0305% (0.31 1.00 0.02 2.26) = 0.000% T HG2 PRO 58 - HG2 PRO 52 12.89 +/- 1.02 0.001% * 0.9872% (1.00 10.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 52 28.31 +/- 1.49 0.000% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 24 - HG2 PRO 52 21.71 +/- 1.21 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 PRO 52 27.68 +/- 1.38 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 52 36.04 +/- 3.83 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% QB GLN 32 - HG2 PRO 52 26.40 +/- 0.90 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 522 (3.98, 2.32, 28.73 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.56, residual support = 204.5: * O T HD2 PRO 52 - HG2 PRO 52 2.67 +/- 0.27 99.946% * 99.4673% (1.00 10.00 6.56 204.52) = 100.000% kept HA SER 48 - HG2 PRO 52 9.75 +/- 0.57 0.046% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 52 15.87 +/- 0.71 0.002% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 52 15.80 +/- 0.66 0.003% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 52 19.14 +/- 1.19 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 52 20.41 +/- 0.79 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 52 22.69 +/- 1.14 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 52 25.99 +/- 1.02 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 52 22.41 +/- 1.13 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 PRO 52 29.50 +/- 1.04 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 PRO 52 27.81 +/- 0.85 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 PRO 52 30.45 +/- 0.95 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 523 (4.51, 2.08, 28.73 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.97, residual support = 204.5: * O T HA PRO 52 - HG3 PRO 52 3.94 +/- 0.04 95.704% * 98.8988% (1.00 10.00 5.97 204.52) = 99.996% kept T HA PRO 52 - HG2 PRO 58 10.35 +/- 0.97 0.344% * 0.8007% (0.81 10.00 0.02 0.02) = 0.003% HA ALA 91 - HG3 PRO 52 7.25 +/- 0.69 3.029% * 0.0305% (0.31 1.00 0.02 0.02) = 0.001% HA LYS+ 111 - HG2 PRO 58 9.90 +/- 0.94 0.462% * 0.0518% (0.52 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - HG3 PRO 52 10.57 +/- 0.78 0.289% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG2 PRO 58 12.76 +/- 0.94 0.092% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA VAL 107 - HG3 PRO 52 13.57 +/- 0.57 0.060% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 91 - HG2 PRO 58 17.67 +/- 0.74 0.012% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG3 PRO 52 20.84 +/- 0.91 0.005% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 58 21.78 +/- 0.55 0.003% * 0.0421% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.39 A, kept. Peak 524 (2.63, 2.08, 28.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.02, residual support = 204.5: * O T HB2 PRO 52 - HG3 PRO 52 2.48 +/- 0.24 99.423% * 98.4337% (1.00 10.00 6.02 204.52) = 100.000% kept HB2 ASP- 62 - HG2 PRO 58 6.21 +/- 0.44 0.553% * 0.0451% (0.46 1.00 0.02 0.02) = 0.000% T HB2 PRO 52 - HG2 PRO 58 10.74 +/- 0.88 0.021% * 0.7969% (0.81 10.00 0.02 0.02) = 0.000% T HG2 MET 96 - HG3 PRO 52 17.35 +/- 0.58 0.001% * 0.3694% (0.38 10.00 0.02 0.02) = 0.000% T HG2 MET 96 - HG2 PRO 58 17.82 +/- 0.58 0.001% * 0.2991% (0.30 10.00 0.02 0.02) = 0.000% HB2 ASP- 62 - HG3 PRO 52 17.28 +/- 0.73 0.001% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 525 (1.84, 2.08, 28.73 ppm): 28 chemical-shift based assignments, quality = 0.995, support = 6.08, residual support = 203.5: * O T HB3 PRO 52 - HG3 PRO 52 2.73 +/- 0.31 92.047% * 91.9286% (1.00 10.00 6.11 204.52) = 99.476% kept T HG2 PRO 93 - HG3 PRO 52 4.72 +/- 0.75 7.489% * 5.9417% (0.31 10.00 0.42 2.26) = 0.523% T HB3 PRO 52 - HG2 PRO 58 11.82 +/- 0.96 0.016% * 0.7442% (0.81 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HG2 PRO 58 9.86 +/- 1.11 0.052% * 0.2297% (0.25 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 PRO 52 8.04 +/- 0.56 0.196% * 0.0345% (0.38 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 9.04 +/- 1.13 0.118% * 0.0279% (0.30 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 58 10.64 +/- 0.84 0.034% * 0.0421% (0.46 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 58 12.65 +/- 0.91 0.012% * 0.0744% (0.81 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 14.43 +/- 0.78 0.006% * 0.1418% (0.15 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 11.78 +/- 0.90 0.020% * 0.0182% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 15.82 +/- 0.76 0.003% * 0.0254% (0.28 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 58 18.01 +/- 1.30 0.002% * 0.0334% (0.36 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 22.23 +/- 0.53 0.000% * 0.1148% (0.12 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 52 21.52 +/- 0.78 0.000% * 0.0824% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 52 20.01 +/- 0.77 0.001% * 0.0520% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 58 20.15 +/- 0.51 0.001% * 0.0569% (0.62 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 PRO 52 22.79 +/- 1.19 0.000% * 0.0919% (1.00 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 58 21.65 +/- 0.86 0.000% * 0.0667% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG3 PRO 52 22.27 +/- 0.97 0.000% * 0.0703% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 19.66 +/- 0.69 0.001% * 0.0314% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 PRO 52 22.49 +/- 0.67 0.000% * 0.0378% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 58 22.47 +/- 0.70 0.000% * 0.0306% (0.33 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 20.89 +/- 0.74 0.001% * 0.0147% (0.16 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 22.41 +/- 0.57 0.000% * 0.0186% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 PRO 52 27.30 +/- 1.86 0.000% * 0.0412% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 25.03 +/- 0.93 0.000% * 0.0229% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 58 22.50 +/- 0.62 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 PRO 52 24.07 +/- 0.70 0.000% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.17 A, kept. Peak 526 (2.32, 2.08, 28.73 ppm): 14 chemical-shift based assignments, quality = 0.987, support = 5.96, residual support = 203.5: * O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 88.074% * 86.8129% (1.00 10.00 5.99 204.52) = 98.495% kept O T HB2 PRO 58 - HG2 PRO 58 2.59 +/- 0.32 10.767% * 10.8440% (0.12 10.00 4.00 137.10) = 1.504% kept HG2 MET 92 - HG3 PRO 52 4.32 +/- 0.82 1.153% * 0.0562% (0.65 1.00 0.02 0.02) = 0.001% T HG2 PRO 52 - HG2 PRO 58 12.89 +/- 1.02 0.001% * 0.7028% (0.81 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HG2 PRO 58 10.06 +/- 1.28 0.003% * 0.0510% (0.59 1.00 0.02 0.02) = 0.000% QG GLU- 114 - HG3 PRO 52 11.82 +/- 1.11 0.001% * 0.0630% (0.73 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 14.26 +/- 0.87 0.000% * 0.1339% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 PRO 52 14.73 +/- 0.97 0.000% * 0.0695% (0.80 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HG2 PRO 58 15.03 +/- 1.19 0.000% * 0.0455% (0.52 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 PRO 58 21.01 +/- 0.68 0.000% * 0.0563% (0.65 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 PRO 58 30.70 +/- 1.05 0.000% * 0.4547% (0.52 10.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 PRO 52 33.66 +/- 0.97 0.000% * 0.5616% (0.65 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 27.56 +/- 0.85 0.000% * 0.0821% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 30.80 +/- 0.59 0.000% * 0.0665% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 527 (2.08, 2.08, 28.73 ppm): 2 diagonal assignments: * HG3 PRO 52 - HG3 PRO 52 (1.00) kept HG2 PRO 58 - HG2 PRO 58 (0.81) kept Peak 528 (3.98, 2.08, 28.73 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 6.56, residual support = 204.5: * O T HD2 PRO 52 - HG3 PRO 52 2.50 +/- 0.27 99.926% * 96.1754% (1.00 10.00 6.56 204.52) = 100.000% kept T HD2 PRO 52 - HG2 PRO 58 12.32 +/- 0.60 0.009% * 0.7786% (0.81 10.00 0.02 0.02) = 0.000% HA SER 48 - HG3 PRO 52 9.49 +/- 0.60 0.037% * 0.0698% (0.73 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 58 12.84 +/- 0.49 0.007% * 0.0441% (0.46 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 PRO 52 15.70 +/- 0.57 0.002% * 0.0888% (0.92 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 58 12.57 +/- 0.49 0.008% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 58 13.91 +/- 0.60 0.004% * 0.0216% (0.23 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 PRO 52 15.65 +/- 0.77 0.002% * 0.0468% (0.49 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 PRO 58 17.09 +/- 0.57 0.001% * 0.0565% (0.59 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG2 PRO 58 27.84 +/- 0.66 0.000% * 0.7365% (0.77 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 PRO 52 29.03 +/- 0.87 0.000% * 0.9098% (0.95 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 58 17.69 +/- 0.57 0.001% * 0.0379% (0.39 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 PRO 52 18.63 +/- 1.11 0.001% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 PRO 52 27.36 +/- 0.92 0.000% * 0.2398% (0.25 10.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 58 22.87 +/- 0.68 0.000% * 0.0719% (0.75 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 PRO 52 20.15 +/- 0.94 0.000% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% T HA GLU- 29 - HG2 PRO 58 27.53 +/- 0.57 0.000% * 0.1941% (0.20 10.00 0.02 0.02) = 0.000% HA LYS+ 65 - HG3 PRO 52 22.21 +/- 1.12 0.000% * 0.0545% (0.57 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG2 PRO 58 27.06 +/- 0.59 0.000% * 0.1201% (0.12 10.00 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 58 22.64 +/- 0.60 0.000% * 0.0379% (0.39 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 PRO 52 29.96 +/- 0.96 0.000% * 0.1484% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 PRO 52 22.01 +/- 0.89 0.000% * 0.0190% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 PRO 52 25.48 +/- 1.03 0.000% * 0.0468% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 58 26.83 +/- 0.59 0.000% * 0.0266% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 529 (4.17, 4.17, 63.73 ppm): 1 diagonal assignment: * HA CYS 53 - HA CYS 53 (1.00) kept Peak 530 (3.83, 4.17, 63.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 43.2: * O T HB2 CYS 53 - HA CYS 53 2.98 +/- 0.06 96.890% * 99.5207% (1.00 10.00 2.96 43.24) = 99.998% kept HD2 PRO 58 - HA CYS 53 5.88 +/- 0.56 1.964% * 0.0524% (0.53 1.00 0.02 0.02) = 0.001% HD3 PRO 52 - HA CYS 53 6.25 +/- 0.04 1.143% * 0.0684% (0.69 1.00 0.02 49.70) = 0.001% T HB3 SER 82 - HA CYS 53 20.62 +/- 0.58 0.001% * 0.1970% (0.20 10.00 0.02 0.02) = 0.000% HA VAL 83 - HA CYS 53 18.45 +/- 0.54 0.002% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA CYS 53 22.66 +/- 0.87 0.001% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HA CYS 53 25.55 +/- 0.47 0.000% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 531 (3.34, 4.17, 63.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.16, residual support = 43.2: * O T HB3 CYS 53 - HA CYS 53 2.66 +/- 0.13 91.447% * 99.5685% (1.00 10.00 3.16 43.24) = 99.992% kept HD3 PRO 93 - HA CYS 53 4.68 +/- 0.68 4.452% * 0.0942% (0.95 1.00 0.02 0.02) = 0.005% QB PHE 55 - HA CYS 53 4.72 +/- 0.55 3.728% * 0.0864% (0.87 1.00 0.02 0.02) = 0.004% HD2 ARG+ 54 - HA CYS 53 7.75 +/- 0.34 0.157% * 0.0987% (0.99 1.00 0.02 29.92) = 0.000% HB2 PHE 59 - HA CYS 53 7.61 +/- 1.03 0.216% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA CYS 53 20.49 +/- 1.11 0.000% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 532 (4.17, 3.83, 34.62 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 43.2: * O T HA CYS 53 - HB2 CYS 53 2.98 +/- 0.06 99.988% * 98.9901% (1.00 10.00 2.96 43.24) = 100.000% kept HA ILE 19 - HB2 CYS 53 15.01 +/- 0.95 0.007% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% T HA GLU- 25 - HB2 CYS 53 23.46 +/- 0.83 0.000% * 0.6800% (0.69 10.00 0.02 0.02) = 0.000% T HA SER 82 - HB2 CYS 53 19.81 +/- 0.90 0.001% * 0.1734% (0.18 10.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 CYS 53 16.82 +/- 0.51 0.003% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA THR 26 - HB2 CYS 53 22.25 +/- 0.87 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 533 (3.83, 3.83, 34.62 ppm): 1 diagonal assignment: * HB2 CYS 53 - HB2 CYS 53 (1.00) kept Peak 534 (3.34, 3.83, 34.62 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.22, residual support = 43.2: * O T HB3 CYS 53 - HB2 CYS 53 1.75 +/- 0.00 99.853% * 99.5685% (1.00 10.00 3.22 43.24) = 100.000% kept HD3 PRO 93 - HB2 CYS 53 5.96 +/- 0.69 0.083% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% QB PHE 55 - HB2 CYS 53 6.61 +/- 0.44 0.038% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB2 CYS 53 7.30 +/- 0.48 0.021% * 0.0987% (0.99 1.00 0.02 29.92) = 0.000% HB2 PHE 59 - HB2 CYS 53 9.51 +/- 1.09 0.005% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 CYS 53 21.19 +/- 1.12 0.000% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 535 (4.17, 3.34, 34.62 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.16, residual support = 43.2: * O T HA CYS 53 - HB3 CYS 53 2.66 +/- 0.13 99.994% * 99.7562% (1.00 10.00 3.16 43.24) = 100.000% kept HA ILE 19 - HB3 CYS 53 15.07 +/- 0.79 0.003% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB3 CYS 53 16.26 +/- 0.66 0.002% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA GLU- 25 - HB3 CYS 53 23.02 +/- 0.97 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA THR 26 - HB3 CYS 53 21.95 +/- 0.90 0.000% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HA SER 82 - HB3 CYS 53 19.10 +/- 1.15 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 536 (3.83, 3.34, 34.62 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.22, residual support = 43.2: * O T HB2 CYS 53 - HB3 CYS 53 1.75 +/- 0.00 99.867% * 99.6975% (1.00 10.00 3.22 43.24) = 100.000% kept HD3 PRO 52 - HB3 CYS 53 5.88 +/- 0.69 0.088% * 0.0685% (0.69 1.00 0.02 49.70) = 0.000% HD2 PRO 58 - HB3 CYS 53 7.11 +/- 1.11 0.045% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 CYS 53 17.85 +/- 0.98 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB3 CYS 53 22.03 +/- 0.91 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB3 CYS 53 19.62 +/- 1.04 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HB3 CYS 53 25.97 +/- 0.66 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 537 (3.34, 3.34, 34.62 ppm): 1 diagonal assignment: * HB3 CYS 53 - HB3 CYS 53 (1.00) kept Peak 538 (4.11, 4.11, 59.18 ppm): 2 diagonal assignments: * HA ARG+ 54 - HA ARG+ 54 (1.00) kept HA LEU 115 - HA LEU 115 (0.19) kept Peak 539 (2.05, 4.11, 59.18 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 4.84, residual support = 162.5: * O T HB2 ARG+ 54 - HA ARG+ 54 2.72 +/- 0.12 94.679% * 98.6035% (1.00 10.00 4.84 162.54) = 99.998% kept HB ILE 119 - HA LEU 115 4.55 +/- 0.33 4.952% * 0.0263% (0.27 1.00 0.02 2.85) = 0.001% HB2 PRO 93 - HA ARG+ 54 7.94 +/- 0.80 0.207% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA LEU 115 8.63 +/- 0.19 0.098% * 0.0301% (0.30 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA LEU 115 9.86 +/- 0.77 0.050% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA LEU 115 14.74 +/- 0.86 0.004% * 0.3034% (0.31 10.00 0.02 0.02) = 0.000% HB ILE 119 - HA ARG+ 54 15.07 +/- 0.64 0.004% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA ARG+ 54 16.21 +/- 0.86 0.002% * 0.0977% (0.99 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA ARG+ 54 24.21 +/- 1.71 0.000% * 0.1521% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ARG+ 54 22.73 +/- 1.31 0.000% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 115 19.76 +/- 0.78 0.001% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ARG+ 54 23.12 +/- 1.34 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 115 20.97 +/- 0.74 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HA ARG+ 54 31.84 +/- 3.03 0.000% * 0.1727% (0.18 10.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 21.50 +/- 0.66 0.000% * 0.0172% (0.17 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA LEU 115 25.65 +/- 1.39 0.000% * 0.0468% (0.05 10.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 18.80 +/- 1.39 0.001% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ARG+ 54 22.74 +/- 1.48 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ARG+ 54 30.31 +/- 0.89 0.000% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HA LEU 115 32.91 +/- 2.61 0.000% * 0.0531% (0.05 10.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.13 A, kept. Peak 540 (1.86, 4.11, 59.18 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 5.02, residual support = 162.5: * O T HG2 ARG+ 54 - HA ARG+ 54 2.88 +/- 0.60 97.103% * 96.1276% (1.00 10.00 5.02 162.54) = 99.998% kept T HB3 PRO 52 - HA ARG+ 54 7.97 +/- 0.13 0.371% * 0.3608% (0.38 10.00 0.02 0.02) = 0.001% HB ILE 56 - HA ARG+ 54 6.75 +/- 0.41 1.077% * 0.0395% (0.41 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LEU 115 7.93 +/- 0.34 0.373% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 115 7.74 +/- 0.13 0.425% * 0.0247% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LEU 115 7.73 +/- 0.53 0.478% * 0.0122% (0.13 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LEU 115 15.01 +/- 1.44 0.015% * 0.2958% (0.31 10.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LEU 115 13.19 +/- 0.84 0.019% * 0.1110% (0.12 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA ARG+ 54 19.36 +/- 0.78 0.002% * 0.8338% (0.87 10.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LEU 115 18.17 +/- 2.28 0.004% * 0.2932% (0.30 10.00 0.02 0.02) = 0.000% HG LEU 123 - HA LEU 115 10.57 +/- 0.99 0.093% * 0.0111% (0.12 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA ARG+ 54 23.28 +/- 1.41 0.001% * 0.9528% (0.99 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LEU 115 20.21 +/- 0.49 0.001% * 0.2566% (0.27 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA ARG+ 54 16.69 +/- 0.68 0.004% * 0.0803% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 115 14.76 +/- 0.49 0.009% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ARG+ 54 18.51 +/- 0.70 0.002% * 0.0887% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ARG+ 54 20.54 +/- 0.67 0.001% * 0.0959% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 115 17.30 +/- 1.10 0.004% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA ARG+ 54 19.64 +/- 1.03 0.002% * 0.0361% (0.38 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 115 14.61 +/- 0.68 0.010% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ARG+ 54 24.25 +/- 1.16 0.000% * 0.0928% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 115 20.65 +/- 0.53 0.001% * 0.0285% (0.30 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA ARG+ 54 25.41 +/- 0.78 0.000% * 0.0959% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ARG+ 54 22.67 +/- 1.23 0.001% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA ARG+ 54 24.25 +/- 0.97 0.000% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LEU 115 19.70 +/- 0.60 0.002% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LEU 115 22.32 +/- 0.59 0.001% * 0.0082% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ARG+ 54 31.12 +/- 1.01 0.000% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 7 structures by 0.23 A, kept. Peak 541 (3.34, 4.11, 59.18 ppm): 12 chemical-shift based assignments, quality = 0.993, support = 4.46, residual support = 151.9: * T HD2 ARG+ 54 - HA ARG+ 54 3.80 +/- 0.79 63.461% * 73.3951% (1.00 10.00 4.49 162.54) = 92.635% kept HB3 CYS 53 - HA ARG+ 54 5.11 +/- 0.57 15.286% * 14.0152% (0.99 1.00 3.85 29.92) = 4.261% kept QB PHE 55 - HA ARG+ 54 5.11 +/- 0.07 12.884% * 12.1035% (0.80 1.00 4.12 3.02) = 3.101% kept HB2 PHE 59 - HA LEU 115 5.75 +/- 0.45 6.973% * 0.0119% (0.16 1.00 0.02 20.35) = 0.002% HD3 PRO 93 - HA ARG+ 54 8.87 +/- 0.59 0.493% * 0.0658% (0.90 1.00 0.02 0.02) = 0.001% HB2 PHE 59 - HA ARG+ 54 9.64 +/- 1.11 0.357% * 0.0386% (0.53 1.00 0.02 0.02) = 0.000% QB PHE 55 - HA LEU 115 9.22 +/- 0.77 0.380% * 0.0181% (0.25 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HA LEU 115 16.06 +/- 1.13 0.013% * 0.2258% (0.31 10.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA LEU 115 11.95 +/- 0.46 0.078% * 0.0203% (0.28 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA LEU 115 12.69 +/- 0.63 0.058% * 0.0224% (0.30 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA LEU 115 16.25 +/- 1.30 0.015% * 0.0196% (0.27 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA ARG+ 54 21.06 +/- 1.20 0.003% * 0.0637% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 542 (4.11, 2.05, 30.44 ppm): 27 chemical-shift based assignments, quality = 1.0, support = 4.84, residual support = 162.5: * O T HA ARG+ 54 - HB2 ARG+ 54 2.72 +/- 0.12 99.975% * 98.5625% (1.00 10.00 4.84 162.54) = 100.000% kept T HA LEU 115 - HB2 ARG+ 54 14.74 +/- 0.86 0.005% * 0.5978% (0.61 10.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 GLU- 14 14.82 +/- 1.99 0.007% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ARG+ 54 20.59 +/- 1.19 0.001% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HB2 GLU- 14 24.21 +/- 1.71 0.000% * 0.1449% (0.15 10.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ARG+ 54 17.46 +/- 0.82 0.002% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 GLU- 14 17.37 +/- 1.44 0.002% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 GLU- 14 18.25 +/- 2.20 0.002% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HB2 GLU- 14 25.65 +/- 1.39 0.000% * 0.0879% (0.09 10.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 MET 11 20.69 +/- 4.79 0.002% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 ARG+ 54 27.70 +/- 0.85 0.000% * 0.0966% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 34 - HG2 MET 11 19.50 +/- 3.93 0.002% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 ARG+ 54 27.22 +/- 1.13 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 MET 11 23.05 +/- 4.51 0.001% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG2 MET 11 31.84 +/- 3.03 0.000% * 0.0953% (0.10 10.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 ARG+ 54 29.08 +/- 0.93 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HG2 MET 11 32.91 +/- 2.61 0.000% * 0.0578% (0.06 10.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 GLU- 14 26.46 +/- 1.64 0.000% * 0.0142% (0.14 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 GLU- 14 23.13 +/- 3.10 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ARG+ 54 30.35 +/- 2.36 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 GLU- 14 25.13 +/- 1.02 0.000% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ARG+ 54 35.44 +/- 0.97 0.000% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 MET 11 31.12 +/- 2.72 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 MET 11 32.10 +/- 4.86 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 MET 11 28.28 +/- 4.63 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 GLU- 14 30.19 +/- 1.33 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HG2 MET 11 37.18 +/- 2.58 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 543 (2.05, 2.05, 30.44 ppm): 3 diagonal assignments: * HB2 ARG+ 54 - HB2 ARG+ 54 (1.00) kept HB2 GLU- 14 - HB2 GLU- 14 (0.02) kept HG2 MET 11 - HG2 MET 11 (0.02) kept Peak 545 (3.34, 2.05, 30.44 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.89, residual support = 162.5: * O T HD2 ARG+ 54 - HB2 ARG+ 54 2.55 +/- 0.42 94.685% * 97.3460% (1.00 10.00 4.89 162.54) = 99.994% kept QB PHE 55 - HB2 ARG+ 54 4.54 +/- 0.46 4.418% * 0.0779% (0.80 1.00 0.02 3.02) = 0.004% T HD3 PRO 93 - HB2 ARG+ 54 9.00 +/- 0.87 0.121% * 0.8730% (0.90 10.00 0.02 0.02) = 0.001% HB3 CYS 53 - HB2 ARG+ 54 6.41 +/- 0.58 0.748% * 0.0965% (0.99 1.00 0.02 29.92) = 0.001% HB2 PHE 59 - HB2 ARG+ 54 11.35 +/- 1.12 0.023% * 0.0512% (0.53 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 GLU- 14 15.39 +/- 1.31 0.003% * 0.1242% (0.13 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 ARG+ 54 23.31 +/- 1.24 0.000% * 0.8444% (0.87 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 MET 11 20.84 +/- 2.68 0.001% * 0.0816% (0.08 10.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HB2 GLU- 14 27.27 +/- 2.16 0.000% * 0.1432% (0.15 10.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HB2 GLU- 14 26.83 +/- 1.34 0.000% * 0.1284% (0.13 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HB2 GLU- 14 23.13 +/- 1.45 0.000% * 0.0142% (0.15 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HB2 GLU- 14 21.52 +/- 1.32 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG2 MET 11 34.72 +/- 3.31 0.000% * 0.0941% (0.10 10.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HG2 MET 11 34.63 +/- 3.73 0.000% * 0.0844% (0.09 10.00 0.02 0.02) = 0.000% QB PHE 55 - HB2 GLU- 14 24.68 +/- 1.18 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 MET 11 30.96 +/- 3.60 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 MET 11 29.10 +/- 2.41 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 11 31.39 +/- 2.45 0.000% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 550 (4.11, 3.34, 43.59 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.49, residual support = 162.5: * T HA ARG+ 54 - HD2 ARG+ 54 3.80 +/- 0.79 99.955% * 99.0328% (1.00 10.00 4.49 162.54) = 100.000% kept T HA LEU 115 - HD2 ARG+ 54 16.06 +/- 1.13 0.027% * 0.6007% (0.61 10.00 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 ARG+ 54 22.22 +/- 0.86 0.004% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HD2 ARG+ 54 18.68 +/- 1.00 0.011% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 124 - HD2 ARG+ 54 28.44 +/- 1.31 0.001% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HA ASN 28 - HD2 ARG+ 54 28.67 +/- 1.28 0.001% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 34 - HD2 ARG+ 54 30.27 +/- 1.43 0.001% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HD2 ARG+ 54 31.85 +/- 2.53 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HD2 ARG+ 54 36.66 +/- 1.44 0.000% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.06 A, kept. Peak 551 (2.05, 3.34, 43.59 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.89, residual support = 162.5: * O T HB2 ARG+ 54 - HD2 ARG+ 54 2.55 +/- 0.42 99.958% * 97.9068% (1.00 10.00 4.89 162.54) = 100.000% kept T HB2 PRO 93 - HD2 ARG+ 54 10.74 +/- 0.79 0.038% * 0.8493% (0.87 10.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 ARG+ 54 17.42 +/- 1.23 0.002% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 108 - HD2 ARG+ 54 18.51 +/- 0.84 0.001% * 0.0970% (0.99 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 ARG+ 54 26.59 +/- 1.68 0.000% * 0.5543% (0.57 10.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD2 ARG+ 54 27.27 +/- 2.16 0.000% * 0.1511% (0.15 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 ARG+ 54 26.25 +/- 1.56 0.000% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD2 ARG+ 54 34.72 +/- 3.31 0.000% * 0.1715% (0.18 10.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 ARG+ 54 25.63 +/- 2.01 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 ARG+ 54 33.68 +/- 1.19 0.000% * 0.0784% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 552 (1.86, 3.34, 43.59 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.99, residual support = 162.5: * O T HG2 ARG+ 54 - HD2 ARG+ 54 2.88 +/- 0.11 99.707% * 97.2335% (1.00 10.00 4.99 162.54) = 99.999% kept T HB3 PRO 52 - HD2 ARG+ 54 8.55 +/- 0.91 0.186% * 0.3649% (0.38 10.00 0.02 0.02) = 0.001% HB ILE 56 - HD2 ARG+ 54 9.19 +/- 0.65 0.103% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HD2 ARG+ 54 21.47 +/- 0.85 0.001% * 0.8434% (0.87 10.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD2 ARG+ 54 26.16 +/- 2.10 0.000% * 0.9637% (0.99 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 ARG+ 54 19.15 +/- 0.74 0.001% * 0.0812% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 ARG+ 54 20.57 +/- 0.99 0.001% * 0.0898% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 ARG+ 54 23.31 +/- 0.97 0.000% * 0.0970% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 ARG+ 54 21.91 +/- 1.71 0.001% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 ARG+ 54 27.38 +/- 1.41 0.000% * 0.0938% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD2 ARG+ 54 28.38 +/- 0.83 0.000% * 0.0970% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 ARG+ 54 26.18 +/- 1.46 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 ARG+ 54 27.36 +/- 0.98 0.000% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD2 ARG+ 54 34.46 +/- 1.46 0.000% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 553 (3.34, 3.34, 43.59 ppm): 1 diagonal assignment: * HD2 ARG+ 54 - HD2 ARG+ 54 (1.00) kept Peak 554 (4.45, 4.45, 60.13 ppm): 2 diagonal assignments: * HA PHE 55 - HA PHE 55 (1.00) kept HA VAL 42 - HA VAL 42 (0.13) kept Peak 555 (3.33, 4.45, 60.13 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.35, residual support = 19.6: * O T QB PHE 55 - HA PHE 55 2.47 +/- 0.13 98.796% * 99.2105% (1.00 10.00 3.35 19.60) = 99.999% kept HD2 ARG+ 54 - HA PHE 55 5.58 +/- 0.53 0.926% * 0.0794% (0.80 1.00 0.02 3.02) = 0.001% HB2 PHE 59 - HA PHE 55 8.11 +/- 1.09 0.113% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA PHE 55 7.82 +/- 0.44 0.106% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 55 9.65 +/- 0.75 0.035% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% T QB PHE 55 - HA VAL 42 16.39 +/- 0.60 0.001% * 0.2335% (0.24 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - HA VAL 42 11.02 +/- 0.66 0.014% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA VAL 42 13.18 +/- 1.02 0.005% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 55 20.40 +/- 1.44 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA VAL 42 15.85 +/- 0.72 0.002% * 0.0203% (0.20 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA VAL 42 16.25 +/- 0.27 0.001% * 0.0229% (0.23 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA VAL 42 22.07 +/- 1.14 0.000% * 0.0187% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 556 (4.45, 3.33, 38.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.35, residual support = 19.6: * O T HA PHE 55 - QB PHE 55 2.47 +/- 0.13 95.645% * 99.2581% (1.00 10.00 3.35 19.60) = 99.996% kept HA ALA 110 - QB PHE 55 5.13 +/- 1.24 4.351% * 0.0861% (0.87 1.00 0.02 0.55) = 0.004% T HA VAL 42 - QB PHE 55 16.39 +/- 0.60 0.001% * 0.5620% (0.57 10.00 0.02 0.02) = 0.000% HA GLN 90 - QB PHE 55 14.69 +/- 1.05 0.003% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 557 (3.33, 3.33, 38.95 ppm): 1 diagonal assignment: * QB PHE 55 - QB PHE 55 (1.00) kept Peak 558 (4.38, 4.38, 60.23 ppm): 1 diagonal assignment: * HA ILE 56 - HA ILE 56 (1.00) kept Peak 559 (1.88, 4.38, 60.23 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 4.41, residual support = 115.3: * O T HB ILE 56 - HA ILE 56 2.76 +/- 0.10 98.730% * 98.8500% (1.00 10.00 4.41 115.30) = 99.995% kept T HB3 PRO 58 - HA ILE 56 6.00 +/- 0.28 0.973% * 0.4812% (0.49 10.00 0.02 0.10) = 0.005% HG2 ARG+ 54 - HA ILE 56 8.13 +/- 1.01 0.224% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA ILE 56 10.42 +/- 1.10 0.045% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA ILE 56 12.08 +/- 0.94 0.017% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ILE 56 14.41 +/- 0.83 0.006% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 56 17.27 +/- 0.80 0.002% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 56 19.36 +/- 0.76 0.001% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ILE 56 20.41 +/- 0.99 0.001% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 56 19.54 +/- 1.56 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA ILE 56 20.22 +/- 0.80 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 56 21.86 +/- 0.86 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 56 26.43 +/- 0.86 0.000% * 0.0954% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 560 (1.27, 4.38, 60.23 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.61, residual support = 115.3: * O QG2 ILE 56 - HA ILE 56 3.04 +/- 0.09 99.902% * 93.7085% (1.00 1.00 4.61 115.30) = 100.000% kept QB ALA 91 - HA ILE 56 11.73 +/- 1.23 0.043% * 0.2951% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 56 11.26 +/- 0.89 0.044% * 0.0804% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 56 18.03 +/- 0.73 0.002% * 0.3845% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA ILE 56 17.44 +/- 0.67 0.003% * 0.2951% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 56 22.14 +/- 1.34 0.001% * 0.9049% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HA ILE 56 28.50 +/- 0.83 0.000% * 3.8448% (0.95 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 56 18.21 +/- 0.92 0.002% * 0.1525% (0.38 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA ILE 56 20.29 +/- 0.79 0.001% * 0.2629% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 56 19.05 +/- 1.43 0.002% * 0.0712% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 561 (1.72, 4.38, 60.23 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.76, residual support = 115.3: * O T QG1 ILE 56 - HA ILE 56 2.55 +/- 0.15 99.953% * 97.9351% (1.00 10.00 3.76 115.30) = 100.000% kept T QD LYS+ 106 - HA ILE 56 13.92 +/- 1.03 0.005% * 0.4767% (0.49 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HA ILE 56 9.78 +/- 0.62 0.037% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 99 - HA ILE 56 20.50 +/- 0.75 0.000% * 0.9600% (0.98 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HA ILE 56 19.25 +/- 0.77 0.001% * 0.5153% (0.53 10.00 0.02 0.02) = 0.000% HB ILE 89 - HA ILE 56 15.46 +/- 0.87 0.002% * 0.0634% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA ILE 56 15.32 +/- 0.82 0.002% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 563 (4.38, 1.88, 41.57 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.41, residual support = 115.3: * O T HA ILE 56 - HB ILE 56 2.76 +/- 0.10 99.839% * 98.4172% (1.00 10.00 4.41 115.30) = 100.000% kept T HA PRO 58 - HB ILE 56 8.43 +/- 0.27 0.126% * 0.2736% (0.28 10.00 0.02 0.10) = 0.000% HA ASP- 113 - HB ILE 56 10.73 +/- 0.93 0.032% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% T HA LEU 123 - HB ILE 56 18.46 +/- 0.53 0.001% * 0.9647% (0.98 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB ILE 56 21.02 +/- 0.50 0.001% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB ILE 56 20.53 +/- 0.51 0.001% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB ILE 56 26.43 +/- 0.62 0.000% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB ILE 56 21.48 +/- 0.79 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HA SER 13 - HB ILE 56 27.52 +/- 1.65 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 564 (1.88, 1.88, 41.57 ppm): 1 diagonal assignment: * HB ILE 56 - HB ILE 56 (1.00) kept Peak 565 (1.27, 1.88, 41.57 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 115.3: * O T QG2 ILE 56 - HB ILE 56 2.12 +/- 0.01 99.970% * 98.4757% (1.00 10.00 5.44 115.30) = 100.000% kept QB ALA 91 - HB ILE 56 9.63 +/- 1.26 0.022% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 56 10.97 +/- 1.08 0.006% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 56 18.43 +/- 0.54 0.000% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HB ILE 56 18.37 +/- 0.50 0.000% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 56 22.77 +/- 0.97 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HB ILE 56 29.27 +/- 0.61 0.000% * 0.9315% (0.95 10.00 0.02 0.02) = 0.000% QG2 THR 23 - HB ILE 56 19.69 +/- 1.00 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 56 19.06 +/- 1.00 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 56 19.65 +/- 1.19 0.000% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 566 (1.72, 1.88, 41.57 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.48, residual support = 115.3: * O T QG1 ILE 56 - HB ILE 56 2.29 +/- 0.07 99.870% * 98.7886% (1.00 10.00 4.48 115.30) = 100.000% kept HB3 MET 92 - HB ILE 56 7.35 +/- 1.05 0.122% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HB ILE 56 13.11 +/- 0.77 0.003% * 0.4809% (0.49 10.00 0.02 0.02) = 0.000% HB ILE 89 - HB ILE 56 13.65 +/- 1.00 0.002% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HB ILE 56 19.92 +/- 0.68 0.000% * 0.5197% (0.53 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB ILE 56 15.34 +/- 0.85 0.001% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB ILE 56 21.00 +/- 0.70 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 569 (1.88, 1.27, 17.92 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 115.3: * O T HB ILE 56 - QG2 ILE 56 2.12 +/- 0.01 99.658% * 98.4311% (1.00 10.00 5.44 115.30) = 100.000% kept HB2 MET 92 - QG2 ILE 56 6.51 +/- 0.77 0.155% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 ILE 56 7.07 +/- 0.60 0.084% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG2 ILE 56 7.19 +/- 0.29 0.067% * 0.0479% (0.49 1.00 0.02 0.10) = 0.000% QB LYS+ 106 - QG2 ILE 56 8.66 +/- 0.66 0.024% * 0.0752% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 ILE 56 11.66 +/- 0.57 0.004% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 ILE 56 11.57 +/- 0.58 0.004% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 56 13.53 +/- 0.67 0.002% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QG2 ILE 56 21.30 +/- 0.75 0.000% * 0.9499% (0.97 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG2 ILE 56 15.19 +/- 0.97 0.001% * 0.0822% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 ILE 56 15.35 +/- 0.66 0.001% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 ILE 56 17.01 +/- 0.83 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 56 16.85 +/- 1.19 0.000% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 570 (1.27, 1.27, 17.92 ppm): 1 diagonal assignment: * QG2 ILE 56 - QG2 ILE 56 (1.00) kept Peak 571 (1.72, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.61, residual support = 115.3: * O T QG1 ILE 56 - QG2 ILE 56 2.16 +/- 0.14 99.705% * 98.7886% (1.00 10.00 4.61 115.30) = 100.000% kept HB3 MET 92 - QG2 ILE 56 5.89 +/- 0.53 0.268% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QG2 ILE 56 10.36 +/- 0.67 0.009% * 0.4809% (0.49 10.00 0.02 0.02) = 0.000% HB ILE 89 - QG2 ILE 56 10.07 +/- 0.70 0.010% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QG2 ILE 56 15.65 +/- 0.67 0.001% * 0.5197% (0.53 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QG2 ILE 56 10.85 +/- 0.86 0.006% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG2 ILE 56 16.35 +/- 0.61 0.001% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.38, 1.72, 31.79 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.76, residual support = 115.3: * O T HA ILE 56 - QG1 ILE 56 2.55 +/- 0.15 99.636% * 98.1263% (1.00 10.00 3.76 115.30) = 99.999% kept T HA ASP- 113 - QG1 ILE 56 8.60 +/- 0.50 0.070% * 0.6348% (0.65 10.00 0.02 0.02) = 0.000% HA PRO 58 - QG1 ILE 56 7.02 +/- 0.80 0.286% * 0.0273% (0.28 1.00 0.02 0.10) = 0.000% T HA LYS+ 99 - QG1 ILE 56 16.78 +/- 0.46 0.001% * 0.9282% (0.95 10.00 0.02 0.02) = 0.000% HA LEU 123 - QG1 ILE 56 14.48 +/- 0.51 0.003% * 0.0962% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 40 - QG1 ILE 56 16.37 +/- 0.46 0.002% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HA ASN 35 - QG1 ILE 56 21.83 +/- 0.56 0.000% * 0.0979% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QG1 ILE 56 18.12 +/- 0.58 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HA SER 13 - QG1 ILE 56 23.67 +/- 1.51 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 574 (1.88, 1.72, 31.79 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 4.48, residual support = 115.3: * O T HB ILE 56 - QG1 ILE 56 2.29 +/- 0.07 99.676% * 98.6066% (1.00 10.00 4.48 115.30) = 100.000% kept T QB LYS+ 106 - QG1 ILE 56 8.66 +/- 0.94 0.042% * 0.7536% (0.76 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG1 ILE 56 7.28 +/- 0.86 0.148% * 0.0480% (0.49 1.00 0.02 0.10) = 0.000% HB2 MET 92 - QG1 ILE 56 7.94 +/- 1.28 0.082% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG1 ILE 56 8.98 +/- 0.93 0.036% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG1 ILE 56 11.01 +/- 0.61 0.009% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG1 ILE 56 13.53 +/- 1.04 0.003% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG1 ILE 56 15.94 +/- 0.94 0.001% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG1 ILE 56 17.17 +/- 0.75 0.001% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG1 ILE 56 15.80 +/- 0.76 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG1 ILE 56 17.52 +/- 1.46 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG1 ILE 56 18.72 +/- 0.57 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG1 ILE 56 22.34 +/- 0.49 0.000% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 575 (1.27, 1.72, 31.79 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.61, residual support = 115.3: * O T QG2 ILE 56 - QG1 ILE 56 2.16 +/- 0.14 99.946% * 98.4757% (1.00 10.00 4.61 115.30) = 100.000% kept QB ALA 91 - QG1 ILE 56 8.90 +/- 1.15 0.038% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QG1 ILE 56 9.78 +/- 0.80 0.013% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 34 - QG1 ILE 56 15.06 +/- 0.46 0.001% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QG1 ILE 56 14.93 +/- 0.42 0.001% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG1 ILE 56 18.28 +/- 0.83 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QG1 ILE 56 24.22 +/- 0.52 0.000% * 0.9315% (0.95 10.00 0.02 0.02) = 0.000% QG2 THR 23 - QG1 ILE 56 17.48 +/- 0.78 0.000% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QG1 ILE 56 16.31 +/- 0.58 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 71 - QG1 ILE 56 16.12 +/- 0.92 0.001% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 576 (1.72, 1.72, 31.79 ppm): 1 diagonal assignment: * QG1 ILE 56 - QG1 ILE 56 (1.00) kept Peak 583 (4.41, 3.81, 50.93 ppm): 11 chemical-shift based assignments, quality = 0.92, support = 6.53, residual support = 132.0: * O T HA PRO 58 - HD2 PRO 58 3.79 +/- 0.00 40.519% * 96.9051% (0.95 10.00 6.70 137.10) = 96.260% kept HA ILE 56 - HD2 PRO 58 3.54 +/- 0.49 59.307% * 2.5718% (0.26 1.00 1.91 0.10) = 3.739% kept HA THR 46 - HD2 PRO 58 9.92 +/- 0.69 0.143% * 0.0588% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 58 13.55 +/- 0.58 0.020% * 0.0510% (0.50 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 58 18.90 +/- 0.41 0.003% * 0.0967% (0.94 1.00 0.02 0.02) = 0.000% HA LEU 123 - HD2 PRO 58 17.37 +/- 0.53 0.004% * 0.0364% (0.36 1.00 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 58 20.89 +/- 0.38 0.001% * 0.0935% (0.91 1.00 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 58 24.58 +/- 1.59 0.001% * 0.0967% (0.94 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HD2 PRO 58 22.01 +/- 0.39 0.001% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 58 28.18 +/- 0.57 0.000% * 0.0510% (0.50 1.00 0.02 0.02) = 0.000% HA ASN 35 - HD2 PRO 58 27.00 +/- 0.41 0.000% * 0.0242% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 584 (2.35, 3.81, 50.93 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 137.1: * O T HB2 PRO 58 - HD2 PRO 58 3.89 +/- 0.29 99.464% * 99.3830% (0.95 10.00 6.62 137.10) = 100.000% kept HB2 GLN 116 - HD2 PRO 58 10.54 +/- 0.77 0.295% * 0.0563% (0.54 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HD2 PRO 58 11.05 +/- 0.93 0.223% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HD2 PRO 58 16.87 +/- 0.67 0.016% * 0.0722% (0.69 1.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HD2 PRO 58 26.99 +/- 0.60 0.001% * 0.4456% (0.42 10.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 58 29.19 +/- 0.66 0.001% * 0.0276% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.07 A, kept. Peak 585 (1.89, 3.81, 50.93 ppm): 12 chemical-shift based assignments, quality = 0.789, support = 0.02, residual support = 135.4: * O T HB3 PRO 58 - HD2 PRO 58 3.77 +/- 0.29 86.699% * 26.5489% (0.79 10.00 0.02 137.10) = 98.792% kept HB ILE 56 - HD2 PRO 58 5.51 +/- 0.35 9.835% * 2.6549% (0.79 1.00 0.02 0.10) = 1.121% kept HG2 ARG+ 54 - HD2 PRO 58 6.97 +/- 0.97 3.337% * 0.4904% (0.15 1.00 0.02 0.02) = 0.070% HB2 MET 92 - HD2 PRO 58 12.56 +/- 1.09 0.073% * 3.0674% (0.91 1.00 0.02 0.02) = 0.010% T HB3 GLN 30 - HD2 PRO 58 20.73 +/- 0.63 0.003% * 31.7848% (0.95 10.00 0.02 0.02) = 0.005% QB LYS+ 106 - HD2 PRO 58 14.61 +/- 0.48 0.028% * 1.3067% (0.39 1.00 0.02 0.02) = 0.002% T HB3 LYS+ 38 - HD2 PRO 58 27.35 +/- 0.48 0.001% * 30.0671% (0.89 10.00 0.02 0.02) = 0.001% HB3 ASP- 105 - HD2 PRO 58 16.86 +/- 0.49 0.012% * 0.5566% (0.17 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 PRO 58 19.43 +/- 0.71 0.005% * 0.9810% (0.29 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 PRO 58 20.49 +/- 0.63 0.004% * 1.1929% (0.36 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 PRO 58 21.93 +/- 0.67 0.002% * 0.7926% (0.24 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HD2 PRO 58 29.95 +/- 2.53 0.000% * 0.5566% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 5 structures by 0.30 A, kept. Peak 586 (2.08, 3.81, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 137.1: * O T HG2 PRO 58 - HD2 PRO 58 2.88 +/- 0.13 99.712% * 98.7160% (0.95 10.00 6.62 137.10) = 99.999% kept T HG3 PRO 52 - HD2 PRO 58 10.67 +/- 0.77 0.045% * 0.9872% (0.95 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HD2 PRO 58 8.12 +/- 0.68 0.241% * 0.0305% (0.29 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 58 18.95 +/- 1.04 0.001% * 0.0370% (0.36 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 58 22.34 +/- 1.06 0.000% * 0.0978% (0.94 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 58 29.98 +/- 2.51 0.000% * 0.0968% (0.93 1.00 0.02 0.02) = 0.000% QB GLN 32 - HD2 PRO 58 24.58 +/- 0.59 0.000% * 0.0195% (0.19 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 58 24.37 +/- 1.00 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 587 (3.81, 3.81, 50.93 ppm): 1 diagonal assignment: * HD2 PRO 58 - HD2 PRO 58 (0.89) kept Peak 588 (4.41, 4.41, 66.06 ppm): 1 diagonal assignment: * HA PRO 58 - HA PRO 58 (1.00) kept Peak 589 (2.35, 4.41, 66.06 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 137.1: * O T HB2 PRO 58 - HA PRO 58 2.56 +/- 0.21 99.975% * 99.2784% (1.00 10.00 5.98 137.10) = 100.000% kept T HB2 GLN 116 - HA PRO 58 11.01 +/- 0.79 0.019% * 0.5621% (0.57 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA PRO 58 15.77 +/- 0.66 0.002% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA PRO 58 14.35 +/- 0.93 0.004% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA PRO 58 25.20 +/- 0.62 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 58 28.46 +/- 0.58 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 590 (1.89, 4.41, 66.06 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 6.21, residual support = 137.1: * O T HB3 PRO 58 - HA PRO 58 2.47 +/- 0.21 99.895% * 98.4544% (0.84 10.00 6.21 137.10) = 99.999% kept T HB ILE 56 - HA PRO 58 8.43 +/- 0.27 0.071% * 0.9845% (0.84 10.00 0.02 0.10) = 0.001% HG2 ARG+ 54 - HA PRO 58 10.24 +/- 0.92 0.027% * 0.0182% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA PRO 58 15.47 +/- 1.00 0.002% * 0.1138% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA PRO 58 15.01 +/- 0.46 0.002% * 0.0485% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA PRO 58 19.13 +/- 0.60 0.001% * 0.1179% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 58 16.21 +/- 0.48 0.001% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 58 19.85 +/- 0.67 0.000% * 0.0294% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA PRO 58 21.69 +/- 0.62 0.000% * 0.0442% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA PRO 58 24.93 +/- 0.52 0.000% * 0.1115% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA PRO 58 21.45 +/- 0.65 0.000% * 0.0364% (0.31 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA PRO 58 27.07 +/- 2.31 0.000% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 591 (2.08, 4.41, 66.06 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 137.1: * O T HG2 PRO 58 - HA PRO 58 3.97 +/- 0.02 99.594% * 98.7160% (1.00 10.00 5.98 137.10) = 99.999% kept T HG3 PRO 52 - HA PRO 58 13.92 +/- 0.84 0.058% * 0.9872% (1.00 10.00 0.02 0.02) = 0.001% HB2 PRO 93 - HA PRO 58 10.54 +/- 0.60 0.302% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA PRO 58 15.44 +/- 1.15 0.033% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 58 19.56 +/- 0.96 0.007% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 58 27.07 +/- 2.17 0.001% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 58 22.99 +/- 0.56 0.003% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 58 24.30 +/- 0.83 0.002% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.29 A, kept. Peak 592 (3.81, 4.41, 66.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.7, residual support = 137.1: * O T HD2 PRO 58 - HA PRO 58 3.79 +/- 0.00 99.568% * 98.5403% (0.95 10.00 6.70 137.10) = 100.000% kept HB2 CYS 53 - HA PRO 58 9.52 +/- 0.56 0.427% * 0.0355% (0.34 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HA PRO 58 23.78 +/- 0.59 0.002% * 1.0325% (0.99 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HA PRO 58 24.23 +/- 0.46 0.001% * 0.2896% (0.28 10.00 0.02 0.02) = 0.000% HA VAL 83 - HA PRO 58 22.52 +/- 0.75 0.002% * 0.1021% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.11 A, kept. Peak 593 (4.41, 2.35, 31.07 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 137.1: * O T HA PRO 58 - HB2 PRO 58 2.56 +/- 0.21 99.089% * 99.4356% (1.00 10.00 5.98 137.10) = 100.000% kept HA ILE 56 - HB2 PRO 58 5.90 +/- 0.40 0.890% * 0.0276% (0.28 1.00 0.02 0.10) = 0.000% HA GLN 17 - HB2 PRO 58 12.35 +/- 0.68 0.009% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HA THR 46 - HB2 PRO 58 13.06 +/- 0.79 0.006% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 PRO 58 14.77 +/- 1.30 0.004% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 PRO 58 17.90 +/- 0.44 0.001% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 PRO 58 19.99 +/- 0.88 0.001% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 PRO 58 23.52 +/- 1.58 0.000% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PRO 58 21.35 +/- 0.82 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 PRO 58 27.01 +/- 0.73 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 PRO 58 26.48 +/- 0.64 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 594 (2.35, 2.35, 31.07 ppm): 1 diagonal assignment: * HB2 PRO 58 - HB2 PRO 58 (1.00) kept Peak 595 (1.89, 2.35, 31.07 ppm): 12 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 137.1: * O T HB3 PRO 58 - HB2 PRO 58 1.75 +/- 0.00 99.987% * 98.9371% (0.84 10.00 4.22 137.10) = 100.000% kept HB ILE 56 - HB2 PRO 58 8.44 +/- 0.44 0.008% * 0.0989% (0.84 1.00 0.02 0.10) = 0.000% HG2 ARG+ 54 - HB2 PRO 58 10.17 +/- 1.18 0.004% * 0.0183% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 PRO 58 15.86 +/- 1.07 0.000% * 0.1143% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 PRO 58 15.51 +/- 0.80 0.000% * 0.0487% (0.41 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 58 23.02 +/- 0.63 0.000% * 0.4446% (0.38 10.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 PRO 58 21.17 +/- 0.57 0.000% * 0.1184% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 58 16.47 +/- 1.12 0.000% * 0.0207% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PRO 58 26.15 +/- 0.95 0.000% * 0.1120% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 58 22.34 +/- 0.63 0.000% * 0.0366% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 58 21.59 +/- 0.61 0.000% * 0.0295% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 58 29.03 +/- 2.40 0.000% * 0.0207% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 596 (2.08, 2.35, 31.07 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 137.1: * O T HG2 PRO 58 - HB2 PRO 58 2.59 +/- 0.32 99.972% * 98.7160% (1.00 10.00 4.00 137.10) = 100.000% kept T HG3 PRO 52 - HB2 PRO 58 14.26 +/- 0.87 0.005% * 0.9872% (1.00 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 PRO 58 11.28 +/- 0.61 0.020% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 58 16.61 +/- 1.19 0.002% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 58 21.70 +/- 0.96 0.000% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 58 29.00 +/- 2.21 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 58 24.73 +/- 0.54 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 58 26.24 +/- 0.90 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.05 A, kept. Peak 597 (3.81, 2.35, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 137.1: * O T HD2 PRO 58 - HB2 PRO 58 3.89 +/- 0.29 99.716% * 98.5403% (0.95 10.00 6.62 137.10) = 100.000% kept HB2 CYS 53 - HB2 PRO 58 10.44 +/- 0.73 0.279% * 0.0355% (0.34 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB2 PRO 58 25.08 +/- 0.80 0.002% * 1.0325% (0.99 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB2 PRO 58 25.61 +/- 0.80 0.001% * 0.2896% (0.28 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 PRO 58 24.10 +/- 0.66 0.002% * 0.1021% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.14 A, kept. Peak 598 (4.41, 1.89, 31.07 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 6.21, residual support = 137.1: * O T HA PRO 58 - HB3 PRO 58 2.47 +/- 0.21 99.393% * 99.1888% (0.84 10.00 6.21 137.10) = 99.998% kept T HA ILE 56 - HB3 PRO 58 6.00 +/- 0.28 0.590% * 0.2758% (0.23 10.00 0.02 0.10) = 0.002% HA GLN 17 - HB3 PRO 58 12.31 +/- 0.71 0.008% * 0.0522% (0.44 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 58 13.17 +/- 0.51 0.005% * 0.0602% (0.51 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 PRO 58 15.06 +/- 0.60 0.002% * 0.0372% (0.31 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 PRO 58 17.94 +/- 0.52 0.001% * 0.0990% (0.83 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 PRO 58 20.29 +/- 0.42 0.000% * 0.0957% (0.81 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 58 23.50 +/- 1.52 0.000% * 0.0990% (0.83 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PRO 58 21.68 +/- 0.46 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 58 27.24 +/- 0.61 0.000% * 0.0522% (0.44 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 PRO 58 26.75 +/- 0.49 0.000% * 0.0247% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 599 (2.35, 1.89, 31.07 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 137.1: * O T HB2 PRO 58 - HB3 PRO 58 1.75 +/- 0.00 99.995% * 99.1367% (0.84 10.00 4.22 137.10) = 100.000% kept HB2 GLN 116 - HB3 PRO 58 9.86 +/- 1.18 0.004% * 0.0561% (0.47 1.00 0.02 0.02) = 0.000% T HB3 PHE 97 - HB3 PRO 58 16.85 +/- 0.73 0.000% * 0.7199% (0.61 10.00 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 PRO 58 14.71 +/- 0.95 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 PRO 58 26.67 +/- 0.63 0.000% * 0.0444% (0.37 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 58 30.74 +/- 0.52 0.000% * 0.0276% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 600 (1.89, 1.89, 31.07 ppm): 1 diagonal assignment: * HB3 PRO 58 - HB3 PRO 58 (0.70) kept Peak 601 (2.08, 1.89, 31.07 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 4.22, residual support = 137.1: * O T HG2 PRO 58 - HB3 PRO 58 2.66 +/- 0.32 99.971% * 97.0168% (0.84 10.00 4.22 137.10) = 100.000% kept T HG3 PRO 52 - HB3 PRO 58 14.33 +/- 0.73 0.005% * 0.9702% (0.84 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 PRO 58 11.43 +/- 0.55 0.020% * 0.0299% (0.26 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HB3 PRO 58 21.67 +/- 1.06 0.000% * 0.9616% (0.83 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 PRO 58 28.97 +/- 2.16 0.000% * 0.9510% (0.82 10.00 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 58 16.68 +/- 0.96 0.002% * 0.0364% (0.31 1.00 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 58 24.92 +/- 0.52 0.000% * 0.0192% (0.17 1.00 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 58 26.42 +/- 0.85 0.000% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.31 A, kept. Peak 602 (3.81, 1.89, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.79, support = 7.04, residual support = 137.1: * O T HD2 PRO 58 - HB3 PRO 58 3.77 +/- 0.29 99.753% * 98.5403% (0.79 10.00 7.04 137.10) = 100.000% kept HB2 CYS 53 - HB3 PRO 58 10.42 +/- 0.54 0.243% * 0.0355% (0.28 1.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 PRO 58 25.39 +/- 0.59 0.001% * 1.0325% (0.83 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB3 PRO 58 25.89 +/- 0.45 0.001% * 0.2896% (0.23 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB3 PRO 58 24.34 +/- 0.62 0.002% * 0.1021% (0.82 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.15 A, kept. Peak 603 (4.41, 2.08, 28.60 ppm): 22 chemical-shift based assignments, quality = 0.99, support = 5.92, residual support = 135.8: * O T HA PRO 58 - HG2 PRO 58 3.97 +/- 0.02 43.223% * 97.4465% (1.00 10.00 5.98 137.10) = 99.017% kept HA ILE 56 - HG2 PRO 58 3.85 +/- 0.32 52.581% * 0.7908% (0.28 1.00 0.58 0.10) = 0.977% HA THR 46 - HG3 PRO 52 6.27 +/- 0.93 3.793% * 0.0478% (0.49 1.00 0.02 0.02) = 0.004% T HA PRO 58 - HG3 PRO 52 13.92 +/- 0.84 0.025% * 0.7889% (0.81 10.00 0.02 0.02) = 0.000% HA ILE 56 - HG3 PRO 52 9.39 +/- 0.69 0.271% * 0.0219% (0.23 1.00 0.02 0.02) = 0.000% HA THR 46 - HG2 PRO 58 12.07 +/- 0.51 0.058% * 0.0591% (0.61 1.00 0.02 0.02) = 0.000% HA GLN 17 - HG2 PRO 58 14.08 +/- 0.58 0.023% * 0.0513% (0.53 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 PRO 58 15.41 +/- 0.57 0.013% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 PRO 58 19.50 +/- 0.38 0.003% * 0.0972% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG2 PRO 58 20.44 +/- 0.59 0.002% * 0.0940% (0.97 1.00 0.02 0.02) = 0.000% HA GLN 17 - HG3 PRO 52 21.08 +/- 1.06 0.002% * 0.0415% (0.43 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 PRO 58 25.29 +/- 1.47 0.001% * 0.0972% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 52 25.15 +/- 1.06 0.001% * 0.0787% (0.81 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 52 25.08 +/- 0.79 0.001% * 0.0761% (0.78 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG2 PRO 58 21.54 +/- 0.50 0.002% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 PRO 52 25.09 +/- 0.95 0.001% * 0.0296% (0.30 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 52 30.72 +/- 2.67 0.000% * 0.0787% (0.81 1.00 0.02 0.02) = 0.000% HA SER 37 - HG2 PRO 58 28.02 +/- 0.55 0.000% * 0.0513% (0.53 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG2 PRO 58 26.98 +/- 0.53 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 PRO 52 25.31 +/- 0.65 0.001% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 52 32.88 +/- 0.92 0.000% * 0.0415% (0.43 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG3 PRO 52 29.88 +/- 0.80 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.36 A, kept. Peak 604 (2.35, 2.08, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.557, support = 5.01, residual support = 171.3: O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 89.146% * 10.9746% (0.12 10.00 5.99 204.52) = 50.669% kept * O T HB2 PRO 58 - HG2 PRO 58 2.59 +/- 0.32 10.841% * 87.8577% (1.00 10.00 4.00 137.10) = 49.330% kept HB2 GLN 116 - HG2 PRO 58 8.21 +/- 1.07 0.012% * 0.0497% (0.57 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 14.26 +/- 0.87 0.000% * 0.7113% (0.81 10.00 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 PRO 58 12.89 +/- 1.02 0.001% * 0.1356% (0.15 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 PRO 58 16.16 +/- 0.60 0.000% * 0.0638% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HG3 PRO 52 16.24 +/- 0.78 0.000% * 0.0403% (0.46 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 PRO 52 19.96 +/- 0.59 0.000% * 0.0516% (0.59 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 PRO 58 26.56 +/- 0.63 0.000% * 0.0394% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 PRO 52 29.72 +/- 0.77 0.000% * 0.0319% (0.36 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 27.56 +/- 0.85 0.000% * 0.0198% (0.23 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 30.80 +/- 0.59 0.000% * 0.0244% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 605 (1.89, 2.08, 28.60 ppm): 24 chemical-shift based assignments, quality = 0.834, support = 4.21, residual support = 136.9: * O T HB3 PRO 58 - HG2 PRO 58 2.66 +/- 0.32 75.093% * 96.6702% (0.84 10.00 4.22 137.10) = 99.859% kept HB2 MET 92 - HG3 PRO 52 3.96 +/- 1.29 23.787% * 0.4282% (0.78 1.00 0.09 0.02) = 0.140% HB ILE 56 - HG2 PRO 58 6.40 +/- 0.43 0.466% * 0.0967% (0.84 1.00 0.02 0.10) = 0.001% HB ILE 56 - HG3 PRO 52 7.08 +/- 0.96 0.405% * 0.0783% (0.68 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HG3 PRO 52 14.33 +/- 0.73 0.004% * 0.7826% (0.68 10.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 9.04 +/- 1.13 0.099% * 0.0179% (0.15 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 PRO 52 8.04 +/- 0.56 0.115% * 0.0145% (0.12 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 14.43 +/- 0.78 0.003% * 0.3517% (0.30 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 PRO 58 14.01 +/- 1.16 0.005% * 0.1117% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 11.78 +/- 0.90 0.012% * 0.0289% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 PRO 58 14.49 +/- 0.75 0.004% * 0.0476% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 PRO 52 13.90 +/- 0.50 0.004% * 0.0385% (0.33 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 22.23 +/- 0.53 0.000% * 0.4344% (0.38 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 15.82 +/- 0.76 0.002% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 PRO 58 21.69 +/- 0.61 0.000% * 0.1157% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 PRO 52 22.58 +/- 1.01 0.000% * 0.0937% (0.81 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 20.89 +/- 0.74 0.000% * 0.0357% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 PRO 58 26.81 +/- 0.62 0.000% * 0.1095% (0.95 1.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG2 PRO 58 30.73 +/- 2.36 0.000% * 0.2027% (0.18 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 19.66 +/- 0.69 0.001% * 0.0164% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 22.41 +/- 0.57 0.000% * 0.0289% (0.25 1.00 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 PRO 52 35.44 +/- 4.04 0.000% * 0.1641% (0.14 10.00 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 25.03 +/- 0.93 0.000% * 0.0234% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 PRO 52 31.71 +/- 0.79 0.000% * 0.0886% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.30 A, kept. Peak 606 (2.08, 2.08, 28.60 ppm): 2 diagonal assignments: * HG2 PRO 58 - HG2 PRO 58 (1.00) kept HG3 PRO 52 - HG3 PRO 52 (0.81) kept Peak 607 (3.81, 2.08, 28.60 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 137.1: * O T HD2 PRO 58 - HG2 PRO 58 2.88 +/- 0.13 97.402% * 98.7117% (0.95 10.00 6.62 137.10) = 99.999% kept HB2 CYS 53 - HG3 PRO 52 5.71 +/- 0.84 2.468% * 0.0288% (0.28 1.00 0.02 49.70) = 0.001% T HD2 PRO 58 - HG3 PRO 52 10.67 +/- 0.77 0.043% * 0.7991% (0.77 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 PRO 58 9.44 +/- 0.41 0.085% * 0.0356% (0.34 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 52 18.32 +/- 0.88 0.002% * 0.0828% (0.79 1.00 0.02 0.02) = 0.000% HA VAL 83 - HG2 PRO 58 23.46 +/- 0.60 0.000% * 0.1023% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HG2 PRO 58 25.35 +/- 0.57 0.000% * 0.1034% (0.99 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 52 28.27 +/- 0.74 0.000% * 0.0837% (0.80 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 58 26.23 +/- 0.55 0.000% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 52 30.40 +/- 0.78 0.000% * 0.0235% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 608 (4.35, 4.35, 60.90 ppm): 1 diagonal assignment: * HA PHE 59 - HA PHE 59 (1.00) kept Peak 609 (3.32, 4.35, 60.90 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.98, residual support = 55.7: * O T HB2 PHE 59 - HA PHE 59 2.98 +/- 0.21 99.733% * 99.6348% (1.00 10.00 2.98 55.69) = 100.000% kept QB PHE 55 - HA PHE 59 8.96 +/- 0.75 0.173% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 59 11.93 +/- 0.94 0.031% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HA PHE 59 11.51 +/- 0.73 0.034% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 59 13.53 +/- 0.72 0.013% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA PHE 59 13.65 +/- 1.48 0.016% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 610 (3.16, 4.35, 60.90 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.95, residual support = 55.7: * O T HB3 PHE 59 - HA PHE 59 2.54 +/- 0.20 100.000% * 99.9552% (1.00 10.00 3.95 55.69) = 100.000% kept HB3 TRP 49 - HA PHE 59 20.34 +/- 0.63 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 611 (4.35, 3.32, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.98, residual support = 55.7: * O T HA PHE 59 - HB2 PHE 59 2.98 +/- 0.21 99.933% * 99.8386% (1.00 10.00 2.98 55.69) = 100.000% kept HA ASP- 113 - HB2 PHE 59 10.37 +/- 0.76 0.060% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB2 PHE 59 17.57 +/- 0.65 0.003% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PHE 59 17.04 +/- 0.58 0.003% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 PHE 59 22.61 +/- 0.61 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 612 (3.32, 3.32, 39.73 ppm): 1 diagonal assignment: * HB2 PHE 59 - HB2 PHE 59 (1.00) kept Peak 613 (3.16, 3.32, 39.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 55.7: * O T HB3 PHE 59 - HB2 PHE 59 1.75 +/- 0.00 100.000% * 99.9552% (1.00 10.00 3.44 55.69) = 100.000% kept HB3 TRP 49 - HB2 PHE 59 18.04 +/- 1.05 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 614 (4.35, 3.16, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.95, residual support = 55.7: * O T HA PHE 59 - HB3 PHE 59 2.54 +/- 0.20 99.948% * 99.8386% (1.00 10.00 3.95 55.69) = 100.000% kept HA ASP- 113 - HB3 PHE 59 9.19 +/- 0.57 0.050% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HA TRP 87 - HB3 PHE 59 18.19 +/- 0.67 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PHE 59 17.52 +/- 0.42 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 PHE 59 23.31 +/- 0.59 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 615 (3.32, 3.16, 39.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 55.7: * O T HB2 PHE 59 - HB3 PHE 59 1.75 +/- 0.00 99.972% * 99.6348% (1.00 10.00 3.44 55.69) = 100.000% kept QB PHE 55 - HB3 PHE 59 7.29 +/- 0.58 0.022% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HB3 PHE 59 9.96 +/- 0.74 0.003% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HB3 PHE 59 11.31 +/- 0.58 0.001% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB3 PHE 59 12.61 +/- 1.17 0.001% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HB3 PHE 59 14.11 +/- 0.96 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 616 (3.16, 3.16, 39.73 ppm): 1 diagonal assignment: * HB3 PHE 59 - HB3 PHE 59 (1.00) kept Peak 617 (3.92, 3.92, 62.21 ppm): 1 diagonal assignment: * HA PHE 60 - HA PHE 60 (1.00) kept Peak 618 (3.40, 3.92, 62.21 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 68.1: * O T HB2 PHE 60 - HA PHE 60 2.94 +/- 0.11 99.994% * 99.9010% (1.00 10.00 4.00 68.07) = 100.000% kept HB2 TRP 87 - HA PHE 60 15.02 +/- 0.44 0.006% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 619 (2.97, 3.92, 62.21 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 68.1: * O T HB3 PHE 60 - HA PHE 60 2.75 +/- 0.24 99.923% * 99.7797% (1.00 10.00 4.00 68.07) = 100.000% kept HB2 PHE 97 - HA PHE 60 9.73 +/- 0.54 0.060% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA PHE 60 13.12 +/- 0.76 0.011% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 60 14.80 +/- 0.64 0.005% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA PHE 60 19.92 +/- 0.85 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 620 (3.92, 3.40, 40.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 68.1: * O T HA PHE 60 - HB2 PHE 60 2.94 +/- 0.11 99.905% * 99.8400% (1.00 10.00 4.00 68.07) = 100.000% kept HB THR 94 - HB2 PHE 60 10.22 +/- 0.62 0.060% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 60 12.95 +/- 0.67 0.014% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 60 14.16 +/- 0.81 0.009% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 60 15.62 +/- 0.78 0.005% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 PHE 60 14.63 +/- 0.56 0.007% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 621 (3.40, 3.40, 40.02 ppm): 1 diagonal assignment: * HB2 PHE 60 - HB2 PHE 60 (1.00) kept Peak 622 (2.97, 3.40, 40.02 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 68.1: * O T HB3 PHE 60 - HB2 PHE 60 1.75 +/- 0.00 99.998% * 99.7797% (1.00 10.00 4.00 68.07) = 100.000% kept HB2 PHE 97 - HB2 PHE 60 11.32 +/- 0.83 0.002% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HB2 PHE 60 13.55 +/- 0.98 0.001% * 0.0944% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 PHE 60 14.06 +/- 0.72 0.000% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HB2 PHE 60 21.16 +/- 1.10 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 623 (3.92, 2.97, 40.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 68.1: * O T HA PHE 60 - HB3 PHE 60 2.75 +/- 0.24 99.938% * 99.8400% (1.00 10.00 4.00 68.07) = 100.000% kept HB THR 94 - HB3 PHE 60 10.22 +/- 0.89 0.040% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% QB SER 117 - HB3 PHE 60 13.03 +/- 0.93 0.009% * 0.0606% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 PHE 60 14.74 +/- 0.75 0.005% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB3 PHE 60 15.43 +/- 0.92 0.003% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% QB SER 48 - HB3 PHE 60 14.86 +/- 0.57 0.004% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 624 (3.40, 2.97, 40.02 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 68.1: * O T HB2 PHE 60 - HB3 PHE 60 1.75 +/- 0.00 100.000% * 99.9010% (1.00 10.00 4.00 68.07) = 100.000% kept HB2 TRP 87 - HB3 PHE 60 14.51 +/- 0.96 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 625 (2.97, 2.97, 40.02 ppm): 1 diagonal assignment: * HB3 PHE 60 - HB3 PHE 60 (1.00) kept Peak 626 (3.74, 3.74, 54.57 ppm): 1 diagonal assignment: * HA ALA 61 - HA ALA 61 (1.00) kept Peak 627 (1.43, 3.74, 54.57 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 2.21, residual support = 17.9: * O T QB ALA 61 - HA ALA 61 2.14 +/- 0.01 99.868% * 98.4786% (1.00 10.00 2.21 17.88) = 100.000% kept QG LYS+ 66 - HA ALA 61 7.53 +/- 0.96 0.069% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% T QB ALA 110 - HA ALA 61 12.16 +/- 0.55 0.003% * 0.9091% (0.92 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 61 9.35 +/- 0.82 0.017% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 61 8.93 +/- 0.63 0.021% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 61 10.82 +/- 0.71 0.007% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 61 10.69 +/- 0.57 0.007% * 0.0637% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 61 11.36 +/- 0.82 0.005% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 61 17.62 +/- 1.31 0.000% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 61 14.07 +/- 0.87 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 61 17.00 +/- 1.41 0.000% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 61 18.38 +/- 1.39 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 61 23.58 +/- 1.16 0.000% * 0.0518% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 628 (3.74, 1.43, 17.92 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.21, residual support = 17.9: * O T HA ALA 61 - QB ALA 61 2.14 +/- 0.01 99.364% * 98.9510% (1.00 10.00 2.21 17.88) = 100.000% kept HD3 PRO 58 - QB ALA 61 5.27 +/- 0.23 0.466% * 0.0444% (0.45 1.00 0.02 1.14) = 0.000% HD3 PRO 58 - QB ALA 110 6.43 +/- 0.52 0.153% * 0.0328% (0.33 1.00 0.02 0.02) = 0.000% T HA ALA 61 - QB ALA 110 12.16 +/- 0.55 0.003% * 0.7322% (0.74 10.00 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 61 10.82 +/- 0.59 0.006% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 61 11.46 +/- 0.55 0.004% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 110 12.82 +/- 0.48 0.002% * 0.0163% (0.16 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 110 19.06 +/- 1.20 0.000% * 0.0693% (0.70 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 61 16.95 +/- 0.44 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 110 18.03 +/- 0.58 0.000% * 0.0163% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 629 (1.43, 1.43, 17.92 ppm): 2 diagonal assignments: * QB ALA 61 - QB ALA 61 (1.00) kept QB ALA 110 - QB ALA 110 (0.68) kept Peak 630 (4.22, 4.22, 57.45 ppm): 1 diagonal assignment: * HA ASP- 62 - HA ASP- 62 (1.00) kept Peak 631 (2.65, 4.22, 57.45 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 41.0: * O T HB2 ASP- 62 - HA ASP- 62 2.93 +/- 0.16 99.997% * 99.9434% (1.00 10.00 3.00 41.03) = 100.000% kept HB2 PRO 52 - HA ASP- 62 17.35 +/- 0.72 0.003% * 0.0566% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.03 A, kept. Peak 632 (2.45, 4.22, 57.45 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB3 ASP- 62 - HA ASP- 62 2.75 +/- 0.18 99.998% * 99.7306% (0.98 10.00 3.00 41.03) = 100.000% kept HG3 MET 96 - HA ASP- 62 17.83 +/- 0.40 0.001% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 62 25.29 +/- 1.92 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA ASP- 62 24.82 +/- 0.75 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 62 25.21 +/- 1.10 0.000% * 0.0495% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.02 A, kept. Peak 633 (4.22, 2.65, 41.28 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 41.0: * O T HA ASP- 62 - HB2 ASP- 62 2.93 +/- 0.16 99.972% * 99.8236% (1.00 10.00 3.00 41.03) = 100.000% kept HA SER 117 - HB2 ASP- 62 11.80 +/- 0.65 0.027% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB THR 26 - HB2 ASP- 62 23.50 +/- 0.51 0.000% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HA SER 82 - HB2 ASP- 62 26.91 +/- 0.45 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 634 (2.65, 2.65, 41.28 ppm): 1 diagonal assignment: * HB2 ASP- 62 - HB2 ASP- 62 (1.00) kept Peak 635 (2.45, 2.65, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB3 ASP- 62 - HB2 ASP- 62 1.75 +/- 0.00 100.000% * 99.7306% (0.98 10.00 3.00 41.03) = 100.000% kept HG3 MET 96 - HB2 ASP- 62 16.58 +/- 0.69 0.000% * 0.0883% (0.87 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 ASP- 62 23.90 +/- 0.94 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 62 25.99 +/- 1.70 0.000% * 0.0658% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 62 25.93 +/- 1.12 0.000% * 0.0495% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 636 (4.22, 2.45, 41.28 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HA ASP- 62 - HB3 ASP- 62 2.75 +/- 0.18 99.982% * 99.8236% (0.98 10.00 3.00 41.03) = 100.000% kept HA SER 117 - HB3 ASP- 62 12.22 +/- 0.81 0.017% * 0.0565% (0.55 1.00 0.02 0.02) = 0.000% HB THR 26 - HB3 ASP- 62 23.69 +/- 0.47 0.000% * 0.0921% (0.90 1.00 0.02 0.02) = 0.000% HA SER 82 - HB3 ASP- 62 27.18 +/- 0.41 0.000% * 0.0278% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 637 (2.65, 2.45, 41.28 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.0, residual support = 41.0: * O T HB2 ASP- 62 - HB3 ASP- 62 1.75 +/- 0.00 100.000% * 99.4370% (0.98 10.00 3.00 41.03) = 100.000% kept T HB2 PRO 52 - HB3 ASP- 62 15.70 +/- 1.08 0.000% * 0.5630% (0.55 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 638 (2.45, 2.45, 41.28 ppm): 1 diagonal assignment: * HB3 ASP- 62 - HB3 ASP- 62 (0.96) kept Peak 639 (3.50, 3.50, 57.67 ppm): 1 diagonal assignment: * HA LEU 63 - HA LEU 63 (1.00) kept Peak 640 (1.34, 3.50, 57.67 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 242.5: * O T HB2 LEU 63 - HA LEU 63 2.98 +/- 0.04 99.839% * 99.1997% (1.00 10.00 6.28 242.47) = 100.000% kept QB ALA 124 - HA LEU 63 10.04 +/- 0.50 0.072% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LEU 63 10.69 +/- 0.69 0.051% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 63 14.43 +/- 0.71 0.008% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 63 14.25 +/- 0.72 0.009% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 63 14.76 +/- 0.76 0.007% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 63 18.01 +/- 0.82 0.002% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA LEU 63 19.09 +/- 0.52 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 63 18.23 +/- 0.33 0.002% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 63 20.90 +/- 0.85 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 63 15.44 +/- 0.67 0.005% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 63 19.72 +/- 0.60 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 63 19.20 +/- 0.58 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 641 (0.88, 3.50, 57.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 242.5: * O T HB3 LEU 63 - HA LEU 63 2.59 +/- 0.14 93.881% * 99.7424% (1.00 10.00 5.98 242.47) = 99.997% kept QD1 LEU 123 - HA LEU 63 4.59 +/- 0.90 4.583% * 0.0340% (0.34 1.00 0.02 0.02) = 0.002% QG1 VAL 70 - HA LEU 63 5.55 +/- 0.68 1.432% * 0.0565% (0.57 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - HA LEU 63 8.57 +/- 0.61 0.080% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 63 10.78 +/- 0.88 0.022% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA LEU 63 15.55 +/- 0.67 0.002% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 642 (1.06, 3.50, 57.67 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 242.5: * O T HG LEU 63 - HA LEU 63 2.79 +/- 0.31 99.880% * 99.8120% (1.00 10.00 5.98 242.47) = 100.000% kept QG1 VAL 107 - HA LEU 63 9.29 +/- 0.56 0.108% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 63 13.56 +/- 1.09 0.010% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA LEU 63 19.58 +/- 0.58 0.001% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.02 A, kept. Peak 643 (0.58, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.631, support = 5.64, residual support = 242.5: T QD2 LEU 63 - HA LEU 63 2.33 +/- 0.28 90.797% * 35.7505% (0.57 10.00 5.64 242.47) = 85.041% kept * T QD1 LEU 63 - HA LEU 63 3.76 +/- 0.43 9.042% * 63.1462% (1.00 10.00 5.68 242.47) = 14.959% kept QD2 LEU 115 - HA LEU 63 7.45 +/- 0.79 0.144% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HA LEU 63 10.96 +/- 0.71 0.011% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 12.05 +/- 0.51 0.005% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 17.61 +/- 0.85 0.001% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 63 17.76 +/- 0.82 0.001% * 0.0111% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.02 A, kept. Peak 644 (0.57, 3.50, 57.67 ppm): 8 chemical-shift based assignments, quality = 0.977, support = 5.64, residual support = 242.5: * T QD2 LEU 63 - HA LEU 63 2.33 +/- 0.28 90.796% * 63.5438% (1.00 10.00 5.64 242.47) = 94.663% kept T QD1 LEU 63 - HA LEU 63 3.76 +/- 0.43 9.042% * 35.9756% (0.57 10.00 5.68 242.47) = 5.337% kept QD2 LEU 115 - HA LEU 63 7.45 +/- 0.79 0.144% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 12.05 +/- 0.51 0.005% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 63 11.91 +/- 0.43 0.006% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HA LEU 63 11.73 +/- 0.68 0.006% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HA LEU 63 18.18 +/- 1.66 0.001% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 17.61 +/- 0.85 0.001% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.02 A, kept. Peak 645 (3.50, 1.34, 41.55 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 242.5: * O T HA LEU 63 - HB2 LEU 63 2.98 +/- 0.04 99.997% * 99.2046% (1.00 10.00 6.28 242.47) = 100.000% kept T HB2 HIS 22 - HB2 LEU 63 19.89 +/- 0.68 0.001% * 0.7581% (0.76 10.00 0.02 0.02) = 0.000% HA2 GLY 101 - HB2 LEU 63 18.59 +/- 0.46 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 646 (1.34, 1.34, 41.55 ppm): 1 diagonal assignment: * HB2 LEU 63 - HB2 LEU 63 (1.00) kept Peak 647 (0.88, 1.34, 41.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 242.5: * O T HB3 LEU 63 - HB2 LEU 63 1.75 +/- 0.00 99.830% * 99.7424% (1.00 10.00 6.31 242.47) = 100.000% kept QG1 VAL 70 - HB2 LEU 63 6.25 +/- 0.75 0.066% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 63 6.69 +/- 0.76 0.041% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 63 6.35 +/- 0.88 0.057% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 63 9.64 +/- 1.19 0.005% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 63 13.60 +/- 0.70 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 648 (1.06, 1.34, 41.55 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 242.5: * O T HG LEU 63 - HB2 LEU 63 2.60 +/- 0.16 99.853% * 99.8120% (1.00 10.00 6.31 242.47) = 100.000% kept QG1 VAL 107 - HB2 LEU 63 8.12 +/- 0.64 0.135% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 LEU 63 12.59 +/- 1.12 0.011% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LEU 63 17.51 +/- 0.58 0.001% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.01 A, kept. Peak 649 (0.58, 1.34, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.969, support = 6.24, residual support = 242.5: * O T QD1 LEU 63 - HB2 LEU 63 2.19 +/- 0.16 87.947% * 63.1462% (1.00 10.00 6.24 242.47) = 92.905% kept O T QD2 LEU 63 - HB2 LEU 63 3.13 +/- 0.18 11.863% * 35.7505% (0.57 10.00 6.19 242.47) = 7.095% kept QD2 LEU 115 - HB2 LEU 63 6.55 +/- 0.76 0.173% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 63 10.31 +/- 0.65 0.009% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 63 10.86 +/- 0.67 0.006% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 15.37 +/- 0.85 0.001% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 63 15.59 +/- 0.82 0.001% * 0.0111% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 650 (0.57, 1.34, 41.55 ppm): 8 chemical-shift based assignments, quality = 0.65, support = 6.23, residual support = 242.5: O T QD1 LEU 63 - HB2 LEU 63 2.19 +/- 0.16 87.938% * 35.9756% (0.57 10.00 6.24 242.47) = 80.760% kept * O T QD2 LEU 63 - HB2 LEU 63 3.13 +/- 0.18 11.861% * 63.5438% (1.00 10.00 6.19 242.47) = 19.240% kept T QD1 LEU 73 - HB2 LEU 63 10.31 +/- 0.65 0.009% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 63 6.55 +/- 0.76 0.173% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 LEU 63 10.58 +/- 0.51 0.007% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 LEU 63 10.22 +/- 0.77 0.010% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 LEU 63 15.93 +/- 1.66 0.001% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 15.37 +/- 0.85 0.001% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 651 (3.50, 0.88, 41.55 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 242.5: * O T HA LEU 63 - HB3 LEU 63 2.59 +/- 0.14 99.998% * 99.8862% (1.00 10.00 5.98 242.47) = 100.000% kept HA2 GLY 101 - HB3 LEU 63 17.53 +/- 0.46 0.001% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB3 LEU 63 20.65 +/- 0.82 0.000% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 652 (1.34, 0.88, 41.55 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 242.5: * O T HB2 LEU 63 - HB3 LEU 63 1.75 +/- 0.00 99.988% * 99.1997% (1.00 10.00 6.31 242.47) = 100.000% kept HB3 ASP- 44 - HB3 LEU 63 8.88 +/- 0.86 0.007% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 63 10.94 +/- 0.56 0.002% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LEU 63 12.12 +/- 0.64 0.001% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 63 13.02 +/- 0.84 0.001% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 63 13.24 +/- 0.89 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LEU 63 16.83 +/- 0.87 0.000% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 63 16.41 +/- 0.43 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 63 17.25 +/- 0.96 0.000% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LEU 63 13.53 +/- 0.69 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 63 18.70 +/- 1.00 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 63 18.31 +/- 0.91 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 63 17.41 +/- 0.58 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 653 (0.88, 0.88, 41.55 ppm): 1 diagonal assignment: * HB3 LEU 63 - HB3 LEU 63 (1.00) kept Peak 654 (1.06, 0.88, 41.55 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 242.5: * O T HG LEU 63 - HB3 LEU 63 2.94 +/- 0.20 99.716% * 99.8120% (1.00 10.00 6.00 242.47) = 100.000% kept QG1 VAL 107 - HB3 LEU 63 8.37 +/- 0.75 0.270% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 63 13.82 +/- 1.21 0.011% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 LEU 63 17.59 +/- 0.77 0.002% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.10 A, kept. Peak 655 (0.58, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.781, support = 5.91, residual support = 242.5: O T QD2 LEU 63 - HB3 LEU 63 2.31 +/- 0.30 64.325% * 35.7505% (0.57 10.00 5.89 242.47) = 50.590% kept * O T QD1 LEU 63 - HB3 LEU 63 2.56 +/- 0.15 35.568% * 63.1462% (1.00 10.00 5.94 242.47) = 49.409% kept T QD1 LEU 73 - HB3 LEU 63 10.25 +/- 0.89 0.009% * 0.6315% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 63 7.42 +/- 0.94 0.085% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 63 9.76 +/- 0.72 0.012% * 0.3575% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 15.78 +/- 1.01 0.001% * 0.0506% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 63 15.76 +/- 0.93 0.001% * 0.0111% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 656 (0.57, 0.88, 41.55 ppm): 8 chemical-shift based assignments, quality = 0.897, support = 5.9, residual support = 242.5: * O T QD2 LEU 63 - HB3 LEU 63 2.31 +/- 0.30 64.319% * 63.5438% (1.00 10.00 5.89 242.47) = 76.159% kept O T QD1 LEU 63 - HB3 LEU 63 2.56 +/- 0.15 35.563% * 35.9756% (0.57 10.00 5.94 242.47) = 23.840% kept T QD1 LEU 73 - HB3 LEU 63 10.25 +/- 0.89 0.009% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 63 7.42 +/- 0.94 0.085% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 63 9.99 +/- 0.64 0.010% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 63 9.76 +/- 0.86 0.012% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 63 16.39 +/- 1.69 0.001% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 15.78 +/- 1.01 0.001% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 657 (3.50, 1.06, 26.21 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 242.5: * O T HA LEU 63 - HG LEU 63 2.79 +/- 0.31 99.998% * 99.8862% (1.00 10.00 5.98 242.47) = 100.000% kept HA2 GLY 101 - HG LEU 63 18.83 +/- 1.02 0.002% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HG LEU 63 21.83 +/- 1.08 0.001% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 658 (1.34, 1.06, 26.21 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 242.5: * O T HB2 LEU 63 - HG LEU 63 2.60 +/- 0.16 99.877% * 99.1997% (1.00 10.00 6.31 242.47) = 100.000% kept HB3 ASP- 44 - HG LEU 63 9.22 +/- 0.98 0.064% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 63 10.81 +/- 0.46 0.023% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG LEU 63 13.15 +/- 1.25 0.009% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 63 12.19 +/- 0.77 0.010% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 63 14.60 +/- 0.77 0.004% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 63 15.63 +/- 0.86 0.002% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 63 16.71 +/- 0.46 0.002% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG LEU 63 13.40 +/- 0.59 0.006% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG LEU 63 18.65 +/- 0.96 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 63 19.64 +/- 1.07 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 63 20.18 +/- 0.90 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 63 17.37 +/- 0.57 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 659 (0.88, 1.06, 26.21 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 242.5: * O T HB3 LEU 63 - HG LEU 63 2.94 +/- 0.20 91.771% * 99.7424% (1.00 10.00 6.00 242.47) = 99.996% kept QD1 LEU 123 - HG LEU 63 4.83 +/- 0.88 6.487% * 0.0340% (0.34 1.00 0.02 0.02) = 0.002% QG1 VAL 70 - HG LEU 63 6.33 +/- 0.92 1.456% * 0.0565% (0.57 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - HG LEU 63 8.44 +/- 0.93 0.235% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 63 10.91 +/- 0.76 0.040% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HG LEU 63 13.54 +/- 0.54 0.011% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 660 (1.06, 1.06, 26.21 ppm): 1 diagonal assignment: * HG LEU 63 - HG LEU 63 (1.00) kept Peak 661 (0.58, 1.06, 26.21 ppm): 7 chemical-shift based assignments, quality = 0.845, support = 5.64, residual support = 242.5: * O T QD1 LEU 63 - HG LEU 63 2.10 +/- 0.02 50.453% * 63.0834% (1.00 10.00 5.66 242.47) = 64.362% kept O T QD2 LEU 63 - HG LEU 63 2.11 +/- 0.02 49.345% * 35.7149% (0.57 10.00 5.61 242.47) = 35.638% kept QD2 LEU 115 - HG LEU 63 5.74 +/- 0.88 0.195% * 0.0527% (0.84 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HG LEU 63 10.36 +/- 0.70 0.004% * 0.3571% (0.57 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 11.74 +/- 0.87 0.002% * 0.6308% (1.00 10.00 0.02 0.02) = 0.000% T QG1 VAL 83 - HG LEU 63 16.72 +/- 1.00 0.000% * 0.1105% (0.18 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 16.76 +/- 1.01 0.000% * 0.0505% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 662 (0.57, 1.06, 26.21 ppm): 8 chemical-shift based assignments, quality = 0.841, support = 5.63, residual support = 242.5: * O T QD2 LEU 63 - HG LEU 63 2.11 +/- 0.02 49.344% * 63.5438% (1.00 10.00 5.61 242.47) = 63.336% kept O T QD1 LEU 63 - HG LEU 63 2.10 +/- 0.02 50.453% * 35.9756% (0.57 10.00 5.66 242.47) = 36.663% kept QD2 LEU 115 - HG LEU 63 5.74 +/- 0.88 0.195% * 0.0158% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 11.74 +/- 0.87 0.002% * 0.3598% (0.57 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HG LEU 63 11.43 +/- 0.87 0.002% * 0.0385% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HG LEU 63 10.65 +/- 0.73 0.003% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HG LEU 63 17.31 +/- 1.84 0.000% * 0.0261% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 16.76 +/- 1.01 0.000% * 0.0141% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 663 (3.50, 0.58, 26.34 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.68, residual support = 242.5: * T HA LEU 63 - QD1 LEU 63 3.76 +/- 0.43 96.477% * 98.5216% (1.00 10.00 5.68 242.47) = 99.998% kept T HA LEU 63 - QD1 LEU 73 12.05 +/- 0.51 0.102% * 0.9852% (1.00 10.00 0.02 0.02) = 0.001% T HA LEU 63 - QD1 LEU 104 10.96 +/- 0.71 0.197% * 0.2412% (0.24 10.00 0.02 0.02) = 0.001% HB2 HIS 22 - QD1 LEU 73 9.36 +/- 0.44 0.491% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 104 7.51 +/- 0.98 2.526% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 73 11.65 +/- 1.41 0.154% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 63 14.53 +/- 0.81 0.036% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 63 17.21 +/- 0.88 0.013% * 0.0753% (0.76 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 104 21.80 +/- 0.70 0.003% * 0.0184% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.09 A, kept. Peak 664 (1.34, 0.58, 26.34 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 6.24, residual support = 242.5: * O T HB2 LEU 63 - QD1 LEU 63 2.19 +/- 0.16 94.834% * 95.2053% (1.00 10.00 6.24 242.47) = 99.998% kept HG2 LYS+ 99 - QD1 LEU 104 3.78 +/- 0.19 4.047% * 0.0132% (0.14 1.00 0.02 19.00) = 0.001% T HB3 LEU 80 - QD1 LEU 73 7.94 +/- 0.64 0.052% * 0.9332% (0.98 10.00 0.02 0.02) = 0.001% HB2 LEU 31 - QD1 LEU 73 6.04 +/- 0.52 0.267% * 0.0854% (0.90 1.00 0.02 1.30) = 0.000% HB3 ASP- 44 - QD1 LEU 63 6.44 +/- 1.06 0.224% * 0.0933% (0.98 1.00 0.02 0.02) = 0.000% T HB2 LEU 63 - QD1 LEU 73 10.31 +/- 0.65 0.010% * 0.9521% (1.00 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 73 7.37 +/- 0.79 0.091% * 0.0933% (0.98 1.00 0.02 7.55) = 0.000% HG LEU 98 - QD1 LEU 73 8.04 +/- 0.70 0.057% * 0.0762% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 6.81 +/- 0.88 0.179% * 0.0187% (0.20 1.00 0.02 6.20) = 0.000% T HB2 LEU 63 - QD1 LEU 104 10.86 +/- 0.67 0.007% * 0.2330% (0.24 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 9.69 +/- 0.47 0.017% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 63 9.44 +/- 1.12 0.019% * 0.0762% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 63 9.01 +/- 0.80 0.022% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 73 9.40 +/- 0.59 0.018% * 0.0654% (0.69 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 63 14.97 +/- 1.01 0.001% * 0.9332% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 8.88 +/- 1.08 0.032% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 63 12.04 +/- 0.79 0.004% * 0.0795% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 63 11.44 +/- 0.77 0.005% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 73 11.85 +/- 0.59 0.004% * 0.0539% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 9.60 +/- 1.01 0.015% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 7.84 +/- 0.43 0.052% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 12.60 +/- 0.72 0.003% * 0.0654% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 12.95 +/- 0.95 0.003% * 0.0616% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 63 14.36 +/- 0.93 0.001% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 73 12.94 +/- 0.51 0.003% * 0.0427% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 104 10.21 +/- 0.46 0.010% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 104 17.99 +/- 0.78 0.000% * 0.2284% (0.24 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 104 12.21 +/- 0.70 0.004% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 16.09 +/- 1.00 0.001% * 0.0854% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 73 12.44 +/- 0.58 0.003% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 104 13.23 +/- 0.69 0.002% * 0.0228% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 12.84 +/- 0.63 0.003% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 63 13.05 +/- 0.87 0.002% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 63 16.31 +/- 0.72 0.001% * 0.0427% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 73 19.03 +/- 0.63 0.000% * 0.0795% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 14.94 +/- 0.63 0.001% * 0.0160% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 104 16.53 +/- 0.47 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 16.13 +/- 0.86 0.001% * 0.0151% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 104 13.27 +/- 0.68 0.002% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.01 A, kept. Peak 665 (0.88, 0.58, 26.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.94, residual support = 242.4: * O T HB3 LEU 63 - QD1 LEU 63 2.56 +/- 0.15 53.382% * 98.2083% (1.00 10.00 5.94 242.47) = 99.969% kept QD1 LEU 71 - QD1 LEU 73 2.85 +/- 0.84 42.938% * 0.0335% (0.34 1.00 0.02 0.02) = 0.027% QG1 VAL 70 - QD1 LEU 63 5.41 +/- 0.58 0.858% * 0.0556% (0.57 1.00 0.02 0.02) = 0.001% QD1 LEU 123 - QD1 LEU 63 4.85 +/- 0.74 1.402% * 0.0335% (0.34 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - QD1 LEU 73 5.56 +/- 0.66 0.620% * 0.0675% (0.69 1.00 0.02 0.02) = 0.001% QG1 VAL 18 - QD1 LEU 63 6.59 +/- 0.78 0.235% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 10.25 +/- 0.89 0.013% * 0.9821% (1.00 10.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 9.76 +/- 0.72 0.019% * 0.2404% (0.24 10.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 104 6.17 +/- 0.56 0.328% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 8.66 +/- 0.38 0.038% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 8.45 +/- 0.74 0.040% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 63 10.04 +/- 0.85 0.016% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 7.93 +/- 0.61 0.066% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 9.24 +/- 0.74 0.030% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 73 12.72 +/- 0.58 0.004% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 12.77 +/- 0.97 0.004% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 12.45 +/- 1.10 0.005% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 104 12.64 +/- 0.44 0.004% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.01 A, kept. Peak 666 (1.06, 0.58, 26.34 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.66, residual support = 242.5: * O T HG LEU 63 - QD1 LEU 63 2.10 +/- 0.02 99.232% * 96.2195% (1.00 10.00 5.66 242.47) = 99.998% kept T QG1 VAL 107 - QD1 LEU 63 5.04 +/- 0.64 0.630% * 0.1485% (0.15 10.00 0.02 0.02) = 0.001% T QG2 VAL 24 - QD1 LEU 73 6.95 +/- 0.42 0.081% * 0.9286% (0.97 10.00 0.02 0.02) = 0.001% T HG LEU 63 - QD1 LEU 73 11.74 +/- 0.87 0.004% * 0.9622% (1.00 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 10.36 +/- 0.70 0.008% * 0.2355% (0.24 10.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 9.66 +/- 1.03 0.013% * 0.0735% (0.76 1.00 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 104 8.33 +/- 0.30 0.026% * 0.0363% (0.04 10.00 0.02 0.02) = 0.000% T QG2 VAL 24 - QD1 LEU 63 14.41 +/- 0.93 0.001% * 0.9286% (0.97 10.00 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 73 11.79 +/- 0.56 0.003% * 0.1485% (0.15 10.00 0.02 0.02) = 0.000% T QG2 VAL 24 - QD1 LEU 104 14.67 +/- 0.61 0.001% * 0.2273% (0.24 10.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 18.42 +/- 0.84 0.000% * 0.0735% (0.76 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 17.57 +/- 0.87 0.000% * 0.0180% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 667 (0.58, 0.58, 26.34 ppm): 3 diagonal assignments: QD1 LEU 73 - QD1 LEU 73 (1.00) kept * QD1 LEU 63 - QD1 LEU 63 (1.00) kept QD1 LEU 104 - QD1 LEU 104 (0.14) kept Peak 668 (0.57, 0.58, 26.34 ppm): 2 diagonal assignments: QD1 LEU 73 - QD1 LEU 73 (0.57) kept QD1 LEU 63 - QD1 LEU 63 (0.57) kept Reference assignment not found: QD2 LEU 63 - QD1 LEU 63 Peak 669 (3.50, 0.57, 23.00 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.64, residual support = 242.5: * T HA LEU 63 - QD2 LEU 63 2.33 +/- 0.28 99.997% * 99.8862% (1.00 10.00 5.64 242.47) = 100.000% kept HA2 GLY 101 - QD2 LEU 63 14.67 +/- 0.86 0.003% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD2 LEU 63 19.03 +/- 0.74 0.000% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.03 A, kept. Peak 670 (1.34, 0.57, 23.00 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.19, residual support = 242.5: * O T HB2 LEU 63 - QD2 LEU 63 3.13 +/- 0.18 98.936% * 98.3391% (1.00 10.00 6.19 242.47) = 99.999% kept QB ALA 124 - QD2 LEU 63 7.86 +/- 0.47 0.450% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD2 LEU 63 8.67 +/- 0.82 0.264% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD2 LEU 63 10.35 +/- 0.89 0.098% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD2 LEU 63 10.81 +/- 1.06 0.075% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% T HB3 LEU 80 - QD2 LEU 63 16.97 +/- 0.82 0.004% * 0.9639% (0.98 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 63 11.30 +/- 0.70 0.047% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 63 13.54 +/- 0.68 0.016% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 63 10.67 +/- 0.66 0.073% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD2 LEU 63 15.14 +/- 0.72 0.009% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 63 14.42 +/- 0.43 0.011% * 0.0675% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 63 15.63 +/- 0.81 0.007% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 63 14.61 +/- 0.58 0.010% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 671 (0.88, 0.57, 23.00 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.88, residual support = 242.4: * O T HB3 LEU 63 - QD2 LEU 63 2.31 +/- 0.30 73.294% * 99.7424% (1.00 10.00 5.89 242.47) = 99.987% kept QD1 LEU 123 - QD2 LEU 63 3.07 +/- 0.78 23.858% * 0.0340% (0.34 1.00 0.02 0.02) = 0.011% QG1 VAL 70 - QD2 LEU 63 4.15 +/- 0.54 2.747% * 0.0565% (0.57 1.00 0.02 0.02) = 0.002% QG1 VAL 18 - QD2 LEU 63 7.83 +/- 0.65 0.069% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 63 8.87 +/- 0.75 0.026% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 63 11.67 +/- 0.52 0.006% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.03 A, kept. Peak 672 (1.06, 0.57, 23.00 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.61, residual support = 242.5: * O T HG LEU 63 - QD2 LEU 63 2.11 +/- 0.02 99.801% * 98.8183% (1.00 10.00 5.61 242.47) = 100.000% kept T QG1 VAL 107 - QD2 LEU 63 6.07 +/- 0.41 0.191% * 0.1525% (0.15 10.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD2 LEU 63 10.90 +/- 1.36 0.008% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% T QG2 VAL 24 - QD2 LEU 63 15.75 +/- 0.63 0.001% * 0.9537% (0.97 10.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 673 (0.58, 0.57, 23.00 ppm): 1 diagonal assignment: QD2 LEU 63 - QD2 LEU 63 (0.57) kept Reference assignment not found: QD1 LEU 63 - QD2 LEU 63 Peak 674 (0.57, 0.57, 23.00 ppm): 1 diagonal assignment: * QD2 LEU 63 - QD2 LEU 63 (1.00) kept Peak 675 (2.84, 2.84, 53.98 ppm): 1 diagonal assignment: * HA ALA 64 - HA ALA 64 (1.00) kept Peak 676 (0.40, 2.84, 53.98 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 19.6: * O T QB ALA 64 - HA ALA 64 2.13 +/- 0.02 100.000% * 99.9825% (1.00 10.00 2.00 19.64) = 100.000% kept QB ALA 47 - HA ALA 64 17.08 +/- 0.48 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 677 (2.84, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.91, support = 2.08, residual support = 22.9: * O T HA ALA 64 - QB ALA 64 2.13 +/- 0.02 69.085% * 72.6945% (1.00 10.00 2.00 19.64) = 85.620% kept T HB2 PHE 72 - QB ALA 64 2.47 +/- 0.23 30.914% * 27.2831% (0.38 10.00 2.57 42.25) = 14.380% kept HB3 ASN 35 - QB ALA 64 15.76 +/- 0.50 0.000% * 0.0224% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 678 (0.40, 0.40, 18.57 ppm): 1 diagonal assignment: * QB ALA 64 - QB ALA 64 (1.00) kept Peak 679 (3.96, 3.96, 58.29 ppm): 2 diagonal assignments: * HA LYS+ 65 - HA LYS+ 65 (0.85) kept HA LYS+ 121 - HA LYS+ 121 (0.06) kept Peak 680 (1.80, 3.96, 58.29 ppm): 16 chemical-shift based assignments, quality = 0.923, support = 6.4, residual support = 158.8: * O T QB LYS+ 65 - HA LYS+ 65 2.42 +/- 0.08 98.732% * 99.3780% (0.92 10.00 6.40 158.81) = 99.999% kept QB LYS+ 66 - HA LYS+ 65 5.40 +/- 0.13 0.834% * 0.0563% (0.52 1.00 0.02 26.93) = 0.000% HB3 GLN 17 - HA LYS+ 65 6.46 +/- 0.81 0.402% * 0.0603% (0.56 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 65 12.68 +/- 0.41 0.005% * 0.0992% (0.92 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HA LYS+ 121 14.96 +/- 0.50 0.002% * 0.1121% (0.10 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 121 10.70 +/- 0.79 0.015% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 121 13.37 +/- 0.63 0.004% * 0.0110% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 65 16.84 +/- 0.83 0.001% * 0.0373% (0.35 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 65 19.52 +/- 1.17 0.000% * 0.0830% (0.77 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 65 21.14 +/- 1.16 0.000% * 0.0974% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 121 16.52 +/- 0.60 0.001% * 0.0112% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 121 15.55 +/- 1.03 0.002% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 65 21.92 +/- 1.11 0.000% * 0.0248% (0.23 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 121 15.43 +/- 0.63 0.002% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 121 19.17 +/- 0.48 0.000% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 121 22.21 +/- 0.73 0.000% * 0.0068% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 682 (1.50, 3.96, 58.29 ppm): 20 chemical-shift based assignments, quality = 0.844, support = 5.52, residual support = 170.3: * O T HG2 LYS+ 65 - HA LYS+ 65 3.05 +/- 0.46 28.212% * 53.0514% (0.92 10.00 5.27 158.81) = 89.680% kept O T HB3 LYS+ 121 - HA LYS+ 121 2.55 +/- 0.28 62.634% * 1.4928% (0.03 10.00 8.22 319.58) = 5.603% kept T HD2 LYS+ 121 - HA LYS+ 121 3.87 +/- 0.48 8.351% * 5.9339% (0.10 10.00 7.76 319.58) = 2.969% kept T QD LYS+ 66 - HA LYS+ 65 5.61 +/- 0.57 0.757% * 38.5232% (0.67 10.00 5.49 26.93) = 1.748% kept T HD2 LYS+ 121 - HA LYS+ 65 16.93 +/- 1.46 0.001% * 0.5258% (0.91 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 13.54 +/- 0.82 0.003% * 0.0819% (0.14 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HA LYS+ 121 12.41 +/- 0.88 0.006% * 0.0435% (0.08 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.56 +/- 0.81 0.005% * 0.0443% (0.77 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 17.55 +/- 0.97 0.001% * 0.1323% (0.23 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.55 +/- 0.52 0.001% * 0.0526% (0.91 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 12.99 +/- 1.03 0.004% * 0.0118% (0.21 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.90 +/- 0.70 0.001% * 0.0599% (0.10 10.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 10.44 +/- 0.67 0.015% * 0.0015% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 11.92 +/- 0.74 0.006% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 18.67 +/- 0.93 0.000% * 0.0132% (0.23 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.31 +/- 0.84 0.000% * 0.0092% (0.02 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.31 +/- 0.41 0.002% * 0.0010% (0.02 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 21.34 +/- 0.67 0.000% * 0.0093% (0.16 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 21.23 +/- 0.62 0.000% * 0.0050% (0.09 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.29 +/- 0.67 0.000% * 0.0059% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 683 (1.38, 3.96, 58.29 ppm): 28 chemical-shift based assignments, quality = 0.921, support = 5.26, residual support = 158.4: * O T HG3 LYS+ 65 - HA LYS+ 65 2.73 +/- 0.66 89.369% * 94.0974% (0.92 10.00 5.27 158.81) = 99.739% kept T HD3 LYS+ 121 - HA LYS+ 121 4.37 +/- 0.51 10.478% * 2.1015% (0.02 10.00 6.72 319.58) = 0.261% HB VAL 42 - HA LYS+ 65 11.29 +/- 0.59 0.037% * 0.0941% (0.92 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 16.88 +/- 1.08 0.004% * 0.9326% (0.91 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 121 12.01 +/- 0.54 0.023% * 0.0921% (0.09 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 13.35 +/- 0.51 0.012% * 0.0933% (0.91 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 65 21.06 +/- 0.74 0.001% * 0.8162% (0.80 10.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 14.11 +/- 1.53 0.010% * 0.0683% (0.67 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 18.09 +/- 1.73 0.003% * 0.1862% (0.18 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 121 16.52 +/- 1.49 0.004% * 0.1041% (0.10 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 65 25.03 +/- 1.61 0.000% * 0.9223% (0.90 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 13.64 +/- 0.51 0.011% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 18.37 +/- 0.77 0.002% * 0.1062% (0.10 10.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 16.92 +/- 0.69 0.003% * 0.0422% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 65 19.52 +/- 0.79 0.001% * 0.0890% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 13.39 +/- 0.70 0.011% * 0.0106% (0.10 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 65 17.71 +/- 0.86 0.002% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 22.25 +/- 1.52 0.001% * 0.1052% (0.10 10.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 13.16 +/- 0.49 0.013% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 121 15.64 +/- 0.48 0.004% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 65 18.48 +/- 0.95 0.002% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 65 20.46 +/- 0.44 0.001% * 0.0262% (0.26 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 121 14.59 +/- 0.96 0.006% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 21.01 +/- 0.55 0.001% * 0.0105% (0.10 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 121 18.26 +/- 0.60 0.002% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 121 20.71 +/- 0.56 0.001% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 25.59 +/- 2.09 0.000% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 22.42 +/- 0.53 0.001% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.07 A, kept. Peak 684 (1.66, 3.96, 58.29 ppm): 22 chemical-shift based assignments, quality = 0.805, support = 5.26, residual support = 182.1: * T QD LYS+ 65 - HA LYS+ 65 3.20 +/- 0.56 39.187% * 86.8789% (0.92 10.00 4.75 158.81) = 85.524% kept O T HB2 LYS+ 121 - HA LYS+ 121 2.91 +/- 0.07 58.897% * 9.7826% (0.10 10.00 8.30 319.58) = 14.474% kept T HB2 LEU 123 - HA LYS+ 121 5.28 +/- 0.67 1.863% * 0.0334% (0.04 10.00 0.02 2.36) = 0.002% T HB2 LEU 123 - HA LYS+ 65 13.80 +/- 0.88 0.006% * 0.2964% (0.31 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HA LYS+ 65 16.71 +/- 0.65 0.002% * 0.8669% (0.92 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 65 10.89 +/- 0.59 0.022% * 0.0242% (0.26 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 19.60 +/- 0.85 0.001% * 0.8020% (0.85 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 12.86 +/- 1.00 0.009% * 0.0492% (0.52 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 121 15.20 +/- 1.31 0.003% * 0.0555% (0.06 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 121 17.30 +/- 0.68 0.001% * 0.0980% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 17.51 +/- 0.86 0.001% * 0.0905% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 23.03 +/- 0.95 0.000% * 0.4919% (0.52 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 16.52 +/- 0.48 0.002% * 0.0244% (0.03 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 24.60 +/- 0.77 0.000% * 0.2166% (0.23 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 121 16.17 +/- 0.90 0.002% * 0.0151% (0.02 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 65 23.56 +/- 0.88 0.000% * 0.1340% (0.14 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 19.39 +/- 1.07 0.001% * 0.0326% (0.35 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 22.81 +/- 0.59 0.000% * 0.0861% (0.91 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 16.56 +/- 0.43 0.002% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 19.78 +/- 0.70 0.001% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 20.45 +/- 0.41 0.000% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 24.67 +/- 0.60 0.000% * 0.0097% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 685 (2.93, 3.96, 58.29 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 4.75, residual support = 158.8: * T QE LYS+ 65 - HA LYS+ 65 4.08 +/- 0.59 99.877% * 97.2340% (0.92 10.00 4.75 158.81) = 99.999% kept T QE LYS+ 33 - HA LYS+ 65 14.68 +/- 2.13 0.069% * 0.8720% (0.83 10.00 0.02 0.02) = 0.001% T HB2 ASN 28 - HA LYS+ 65 23.32 +/- 0.51 0.004% * 0.9384% (0.89 10.00 0.02 0.02) = 0.000% T HB2 ASN 35 - HA LYS+ 65 21.83 +/- 0.97 0.005% * 0.5898% (0.56 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 121 17.71 +/- 1.07 0.021% * 0.1097% (0.10 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HA LYS+ 121 20.49 +/- 1.69 0.008% * 0.0984% (0.09 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 65 24.69 +/- 0.54 0.003% * 0.0898% (0.85 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 65 24.51 +/- 0.57 0.003% * 0.0365% (0.35 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 121 22.96 +/- 0.57 0.004% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 121 22.16 +/- 0.78 0.005% * 0.0067% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA LYS+ 121 26.73 +/- 0.66 0.002% * 0.0106% (0.10 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 121 30.21 +/- 0.68 0.001% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 5.28 A violated in 0 structures by 0.00 A, kept. Peak 686 (3.96, 1.80, 33.13 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 6.4, residual support = 158.8: * O T HA LYS+ 65 - QB LYS+ 65 2.42 +/- 0.08 99.777% * 98.7802% (0.92 10.00 6.40 158.81) = 100.000% kept HA2 GLY 16 - QB LYS+ 65 7.10 +/- 0.75 0.206% * 0.1033% (0.97 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QB LYS+ 65 14.96 +/- 0.50 0.002% * 0.6058% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 120 - QB LYS+ 65 11.42 +/- 0.53 0.010% * 0.1012% (0.95 1.00 0.02 0.02) = 0.000% QB SER 117 - QB LYS+ 65 14.55 +/- 0.57 0.002% * 0.0267% (0.25 1.00 0.02 0.02) = 0.000% HB THR 94 - QB LYS+ 65 17.36 +/- 0.47 0.001% * 0.0692% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - QB LYS+ 65 19.11 +/- 0.59 0.000% * 0.0818% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QB LYS+ 65 18.43 +/- 0.77 0.001% * 0.0521% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QB LYS+ 65 18.15 +/- 0.69 0.001% * 0.0365% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - QB LYS+ 65 23.25 +/- 0.35 0.000% * 0.1033% (0.97 1.00 0.02 0.02) = 0.000% HA GLN 32 - QB LYS+ 65 21.07 +/- 0.40 0.000% * 0.0212% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 65 24.69 +/- 0.44 0.000% * 0.0187% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 687 (1.80, 1.80, 33.13 ppm): 1 diagonal assignment: * QB LYS+ 65 - QB LYS+ 65 (1.00) kept Peak 689 (1.50, 1.80, 33.13 ppm): 10 chemical-shift based assignments, quality = 0.984, support = 5.58, residual support = 151.3: * O T HG2 LYS+ 65 - QB LYS+ 65 2.34 +/- 0.13 92.270% * 57.5064% (1.00 10.00 5.59 158.81) = 94.282% kept T QD LYS+ 66 - QB LYS+ 65 4.02 +/- 0.67 7.707% * 41.7582% (0.73 10.00 5.29 26.93) = 5.718% kept T HD2 LYS+ 121 - QB LYS+ 65 14.59 +/- 1.05 0.002% * 0.5700% (0.99 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QB LYS+ 65 11.57 +/- 0.64 0.007% * 0.0480% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 65 15.05 +/- 0.48 0.001% * 0.0570% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QB LYS+ 65 12.67 +/- 0.93 0.004% * 0.0128% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 65 11.89 +/- 0.60 0.006% * 0.0089% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 65 15.22 +/- 0.71 0.001% * 0.0143% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 65 17.22 +/- 0.56 0.001% * 0.0143% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 65 17.73 +/- 0.72 0.001% * 0.0101% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 691 (1.66, 1.80, 33.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.17, residual support = 158.8: * O T QD LYS+ 65 - QB LYS+ 65 2.17 +/- 0.11 99.960% * 97.4795% (1.00 10.00 5.17 158.81) = 100.000% kept QB ALA 57 - QB LYS+ 65 8.65 +/- 0.59 0.027% * 0.0271% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QB LYS+ 65 11.49 +/- 0.73 0.005% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 65 16.21 +/- 1.01 0.001% * 0.3659% (0.38 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QB LYS+ 65 18.88 +/- 0.58 0.000% * 0.8998% (0.92 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 65 11.54 +/- 0.70 0.005% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 65 14.35 +/- 0.50 0.001% * 0.0973% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QB LYS+ 65 21.22 +/- 0.61 0.000% * 0.5519% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 65 20.50 +/- 0.83 0.000% * 0.2431% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 65 19.49 +/- 0.92 0.000% * 0.1504% (0.15 10.00 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 65 20.95 +/- 0.56 0.000% * 0.0966% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 692 (2.93, 1.80, 33.13 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.17, residual support = 158.8: * T QE LYS+ 65 - QB LYS+ 65 2.95 +/- 0.63 99.984% * 98.8300% (1.00 10.00 5.17 158.81) = 100.000% kept T QE LYS+ 33 - QB LYS+ 65 14.88 +/- 1.94 0.012% * 0.8863% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - QB LYS+ 65 22.25 +/- 0.38 0.001% * 0.0954% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 65 22.53 +/- 0.40 0.001% * 0.0912% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 65 21.12 +/- 0.70 0.001% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 65 21.94 +/- 0.47 0.001% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 5.29 A violated in 0 structures by 0.00 A, kept. Peak 700 (3.96, 1.50, 25.13 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 5.27, residual support = 158.8: * O T HA LYS+ 65 - HG2 LYS+ 65 3.05 +/- 0.46 99.081% * 97.8884% (0.92 10.00 5.27 158.81) = 99.999% kept HA2 GLY 16 - HG2 LYS+ 65 7.58 +/- 0.95 0.882% * 0.1023% (0.97 1.00 0.02 0.02) = 0.001% T HA ALA 120 - HG2 LYS+ 65 14.16 +/- 0.74 0.018% * 1.0031% (0.95 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG2 LYS+ 65 17.90 +/- 0.70 0.004% * 0.6004% (0.57 10.00 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 65 18.54 +/- 0.77 0.002% * 0.0686% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 65 19.82 +/- 1.07 0.002% * 0.0810% (0.76 1.00 0.02 0.02) = 0.000% QB SER 117 - HG2 LYS+ 65 16.98 +/- 0.59 0.005% * 0.0264% (0.25 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 65 19.42 +/- 1.08 0.002% * 0.0516% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 LYS+ 65 19.11 +/- 0.91 0.002% * 0.0362% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 65 24.96 +/- 0.81 0.000% * 0.1023% (0.97 1.00 0.02 0.02) = 0.000% HA GLN 32 - HG2 LYS+ 65 22.89 +/- 1.11 0.001% * 0.0210% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG2 LYS+ 65 26.71 +/- 0.74 0.000% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 701 (1.80, 1.50, 25.13 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.59, residual support = 158.8: * O T QB LYS+ 65 - HG2 LYS+ 65 2.34 +/- 0.13 99.341% * 99.0387% (1.00 10.00 5.59 158.81) = 99.998% kept T QB LYS+ 66 - HG2 LYS+ 65 6.40 +/- 0.50 0.297% * 0.5607% (0.57 10.00 0.02 26.93) = 0.002% HB3 GLN 17 - HG2 LYS+ 65 6.64 +/- 1.47 0.358% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 LYS+ 65 13.66 +/- 0.87 0.003% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 65 17.49 +/- 1.14 0.001% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG2 LYS+ 65 17.56 +/- 1.04 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 LYS+ 65 21.93 +/- 1.11 0.000% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 LYS+ 65 22.16 +/- 1.16 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 703 (1.50, 1.50, 25.13 ppm): 1 diagonal assignment: * HG2 LYS+ 65 - HG2 LYS+ 65 (1.00) kept Peak 705 (1.66, 1.50, 25.13 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 158.8: * O T QD LYS+ 65 - HG2 LYS+ 65 2.34 +/- 0.10 99.945% * 96.4735% (1.00 10.00 4.44 158.81) = 100.000% kept T HD2 LYS+ 74 - HG2 LYS+ 65 11.30 +/- 1.08 0.010% * 0.5462% (0.57 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 65 8.74 +/- 0.60 0.041% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HG2 LYS+ 65 16.94 +/- 0.61 0.001% * 0.9626% (1.00 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 65 21.41 +/- 0.87 0.000% * 0.8906% (0.92 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 65 14.47 +/- 0.96 0.002% * 0.0329% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 65 23.84 +/- 0.94 0.000% * 0.5462% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 65 23.06 +/- 0.66 0.000% * 0.2406% (0.25 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 65 17.22 +/- 1.02 0.001% * 0.0362% (0.38 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 65 21.97 +/- 0.73 0.000% * 0.1489% (0.15 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 65 22.08 +/- 1.11 0.000% * 0.0956% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.02 A, kept. Peak 706 (2.93, 1.50, 25.13 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 158.8: * O T QE LYS+ 65 - HG2 LYS+ 65 2.59 +/- 0.24 99.996% * 98.8300% (1.00 10.00 4.44 158.81) = 100.000% kept T QE LYS+ 33 - HG2 LYS+ 65 16.11 +/- 2.17 0.003% * 0.8863% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 65 23.70 +/- 1.13 0.000% * 0.0954% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 65 24.18 +/- 1.04 0.000% * 0.0912% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 65 23.21 +/- 1.29 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 65 22.75 +/- 1.05 0.000% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 707 (3.96, 1.66, 29.54 ppm): 60 chemical-shift based assignments, quality = 0.923, support = 4.75, residual support = 158.8: * T HA LYS+ 65 - QD LYS+ 65 3.20 +/- 0.56 95.860% * 96.9449% (0.92 10.00 4.75 158.81) = 99.997% kept HA2 GLY 16 - QD LYS+ 65 6.69 +/- 1.53 2.416% * 0.1014% (0.97 1.00 0.02 0.02) = 0.003% QB SER 117 - HD3 LYS+ 111 8.20 +/- 0.64 0.566% * 0.0065% (0.06 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 65 17.30 +/- 0.68 0.006% * 0.5946% (0.57 10.00 0.02 0.02) = 0.000% QB SER 117 - HD2 LYS+ 111 7.86 +/- 0.68 0.706% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 65 13.77 +/- 0.79 0.025% * 0.0993% (0.95 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 102 15.20 +/- 1.31 0.014% * 0.1503% (0.14 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 111 16.52 +/- 0.48 0.007% * 0.1472% (0.14 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD2 LYS+ 111 16.17 +/- 0.90 0.008% * 0.0911% (0.09 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 38 17.51 +/- 0.86 0.005% * 0.1086% (0.10 10.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 38 10.05 +/- 0.36 0.144% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 38 19.60 +/- 0.85 0.003% * 0.1771% (0.17 10.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 111 13.48 +/- 0.45 0.024% * 0.0168% (0.16 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 65 18.73 +/- 0.86 0.003% * 0.0803% (0.76 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 65 18.37 +/- 0.63 0.004% * 0.0679% (0.65 1.00 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 111 13.51 +/- 0.36 0.024% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 102 23.03 +/- 0.95 0.001% * 0.2450% (0.23 10.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 102 16.27 +/- 1.40 0.009% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 65 18.29 +/- 1.08 0.005% * 0.0511% (0.49 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 65 16.41 +/- 0.86 0.009% * 0.0262% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 111 16.38 +/- 0.59 0.008% * 0.0246% (0.23 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 102 12.87 +/- 1.17 0.033% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 111 24.60 +/- 0.77 0.001% * 0.2400% (0.23 10.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 65 18.31 +/- 0.96 0.004% * 0.0358% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 120 - HD2 LYS+ 111 15.64 +/- 0.77 0.010% * 0.0152% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 111 23.56 +/- 0.88 0.001% * 0.1485% (0.14 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 38 18.02 +/- 1.76 0.007% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 15.16 +/- 0.77 0.012% * 0.0089% (0.08 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 102 18.36 +/- 1.09 0.004% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 102 17.27 +/- 0.85 0.006% * 0.0172% (0.16 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HD2 LYS+ 111 14.59 +/- 0.75 0.015% * 0.0055% (0.05 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 65 23.84 +/- 0.65 0.001% * 0.1014% (0.97 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 111 17.16 +/- 0.76 0.006% * 0.0127% (0.12 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 111 16.37 +/- 0.76 0.008% * 0.0078% (0.07 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 111 20.22 +/- 1.12 0.002% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 102 16.32 +/- 0.96 0.009% * 0.0066% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 38 19.24 +/- 0.92 0.003% * 0.0181% (0.17 1.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 111 20.36 +/- 0.74 0.002% * 0.0199% (0.19 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 102 16.56 +/- 1.29 0.009% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 111 20.68 +/- 1.06 0.002% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 111 20.04 +/- 0.82 0.002% * 0.0123% (0.12 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 65 21.73 +/- 1.07 0.001% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 102 23.25 +/- 1.43 0.001% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 38 22.51 +/- 0.68 0.001% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 18.40 +/- 1.01 0.004% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 102 25.14 +/- 1.12 0.001% * 0.0203% (0.19 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 38 22.81 +/- 0.42 0.001% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 38 20.46 +/- 0.75 0.002% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 65 25.67 +/- 0.60 0.001% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 88 - HD2 LYS+ 111 19.05 +/- 0.90 0.003% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 31.73 +/- 0.41 0.000% * 0.0515% (0.05 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 111 28.97 +/- 0.73 0.000% * 0.0251% (0.24 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 111 28.05 +/- 0.87 0.000% * 0.0155% (0.15 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 38 28.20 +/- 0.59 0.000% * 0.0147% (0.14 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 102 26.60 +/- 0.75 0.000% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 102 29.66 +/- 0.72 0.000% * 0.0129% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 38 24.56 +/- 0.76 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 38 30.70 +/- 0.43 0.000% * 0.0065% (0.06 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 38 33.10 +/- 0.53 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA GLN 32 - HD2 LYS+ 111 31.66 +/- 0.48 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.06 A, kept. Peak 708 (1.80, 1.66, 29.54 ppm): 40 chemical-shift based assignments, quality = 0.872, support = 5.1, residual support = 159.0: * O T QB LYS+ 65 - QD LYS+ 65 2.17 +/- 0.11 54.288% * 77.3143% (1.00 10.00 5.17 158.81) = 82.984% kept O T QB LYS+ 102 - QD LYS+ 102 2.29 +/- 0.36 44.931% * 19.1545% (0.25 10.00 4.75 159.71) = 17.016% kept HB3 GLN 17 - QD LYS+ 65 6.10 +/- 1.67 0.549% * 0.0469% (0.61 1.00 0.02 0.02) = 0.001% QB LYS+ 66 - QD LYS+ 65 6.53 +/- 0.28 0.078% * 0.0438% (0.57 1.00 0.02 26.93) = 0.000% T QB LYS+ 102 - QD LYS+ 38 9.51 +/- 1.33 0.010% * 0.1384% (0.18 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 102 9.46 +/- 0.91 0.011% * 0.0733% (0.09 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 9.82 +/- 0.56 0.007% * 0.0989% (0.13 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 102 6.63 +/- 0.74 0.110% * 0.0049% (0.06 1.00 0.02 22.47) = 0.000% T HB VAL 41 - QD LYS+ 38 10.83 +/- 0.35 0.004% * 0.0530% (0.07 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 17.16 +/- 1.20 0.000% * 0.6458% (0.84 10.00 0.02 0.02) = 0.000% HG2 PRO 93 - HD3 LYS+ 111 10.31 +/- 0.69 0.005% * 0.0160% (0.21 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 13.71 +/- 0.84 0.001% * 0.0771% (1.00 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 17.33 +/- 0.91 0.000% * 0.2902% (0.38 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 21.06 +/- 1.01 0.000% * 0.7578% (0.98 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 38 11.61 +/- 0.43 0.002% * 0.0141% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 13.57 +/- 0.81 0.001% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 38 18.88 +/- 0.58 0.000% * 0.1412% (0.18 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD3 LYS+ 111 20.50 +/- 0.83 0.000% * 0.1914% (0.25 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 19.49 +/- 0.92 0.000% * 0.1184% (0.15 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 21.22 +/- 0.61 0.000% * 0.1954% (0.25 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 22.31 +/- 0.81 0.000% * 0.1632% (0.21 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 21.42 +/- 0.81 0.000% * 0.1161% (0.15 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 38 14.13 +/- 0.78 0.001% * 0.0035% (0.05 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 38 16.25 +/- 0.75 0.000% * 0.0080% (0.10 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 22.88 +/- 0.93 0.000% * 0.0445% (0.06 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 38 27.03 +/- 0.65 0.000% * 0.1180% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 18.40 +/- 0.71 0.000% * 0.0111% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 LYS+ 111 19.24 +/- 1.03 0.000% * 0.0108% (0.14 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 LYS+ 111 21.13 +/- 0.81 0.000% * 0.0188% (0.24 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 21.61 +/- 0.85 0.000% * 0.0193% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 18.37 +/- 1.01 0.000% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 38 20.42 +/- 1.34 0.000% * 0.0086% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 LYS+ 111 24.40 +/- 0.42 0.000% * 0.0191% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 LYS+ 111 20.09 +/- 0.67 0.000% * 0.0048% (0.06 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 24.19 +/- 0.99 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 24.01 +/- 0.57 0.000% * 0.0118% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 LYS+ 111 22.97 +/- 0.84 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 20.43 +/- 0.68 0.000% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 LYS+ 111 27.66 +/- 0.75 0.000% * 0.0116% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 26.72 +/- 0.88 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 710 (1.50, 1.66, 29.54 ppm): 50 chemical-shift based assignments, quality = 0.996, support = 4.42, residual support = 158.1: * O T HG2 LYS+ 65 - QD LYS+ 65 2.34 +/- 0.10 86.527% * 56.2251% (1.00 10.00 4.44 158.81) = 99.575% kept T QD LYS+ 66 - QD LYS+ 65 5.84 +/- 0.67 0.508% * 40.8278% (0.73 10.00 4.18 26.93) = 0.425% O HB3 LYS+ 111 - HD3 LYS+ 111 3.78 +/- 0.13 5.161% * 0.0024% (0.04 1.00 0.02 315.20) = 0.000% O HB3 LYS+ 111 - HD2 LYS+ 111 3.57 +/- 0.29 7.560% * 0.0015% (0.03 1.00 0.02 315.20) = 0.000% T HB2 LYS+ 74 - QD LYS+ 65 11.44 +/- 0.82 0.007% * 0.4696% (0.84 10.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 102 7.04 +/- 0.85 0.171% * 0.0035% (0.06 1.00 0.02 0.29) = 0.000% T HD3 LYS+ 74 - QD LYS+ 65 12.05 +/- 0.99 0.006% * 0.0868% (0.15 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 65 16.82 +/- 1.21 0.001% * 0.5573% (0.99 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 102 14.06 +/- 1.08 0.002% * 0.1409% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HD3 LYS+ 111 14.70 +/- 1.64 0.002% * 0.1380% (0.25 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 102 13.62 +/- 1.45 0.003% * 0.0354% (0.06 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 65 14.79 +/- 0.96 0.002% * 0.0557% (0.99 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 65 17.51 +/- 0.75 0.001% * 0.1402% (0.25 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 17.31 +/- 1.88 0.001% * 0.1018% (0.18 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 38 9.70 +/- 0.56 0.019% * 0.0023% (0.04 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HD3 LYS+ 111 15.55 +/- 0.68 0.001% * 0.0347% (0.06 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 38 18.24 +/- 0.75 0.000% * 0.0746% (0.13 10.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 38 10.71 +/- 0.63 0.010% * 0.0026% (0.05 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HD3 LYS+ 111 20.24 +/- 1.22 0.000% * 0.1011% (0.18 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 65 14.33 +/- 1.13 0.002% * 0.0125% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 102 11.88 +/- 1.35 0.007% * 0.0032% (0.06 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 102 20.72 +/- 0.86 0.000% * 0.1032% (0.18 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HD2 LYS+ 111 14.41 +/- 1.76 0.002% * 0.0085% (0.15 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 38 16.88 +/- 1.07 0.001% * 0.0256% (0.05 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HD3 LYS+ 111 21.57 +/- 0.75 0.000% * 0.1163% (0.21 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 21.41 +/- 0.87 0.000% * 0.1027% (0.18 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD3 LYS+ 111 23.06 +/- 0.66 0.000% * 0.1392% (0.25 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD LYS+ 38 21.57 +/- 0.50 0.000% * 0.0858% (0.15 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 102 23.84 +/- 0.94 0.000% * 0.1421% (0.25 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD2 LYS+ 111 21.97 +/- 0.73 0.000% * 0.0861% (0.15 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 102 16.77 +/- 0.87 0.001% * 0.0141% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 38 15.87 +/- 0.36 0.001% * 0.0102% (0.18 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HD3 LYS+ 111 18.74 +/- 0.67 0.000% * 0.0215% (0.04 10.00 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 65 19.11 +/- 0.68 0.000% * 0.0140% (0.25 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 102 21.32 +/- 0.91 0.000% * 0.0219% (0.04 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 65 19.31 +/- 0.93 0.000% * 0.0098% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HD2 LYS+ 111 15.33 +/- 1.00 0.001% * 0.0021% (0.04 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD LYS+ 102 21.14 +/- 0.80 0.000% * 0.0119% (0.21 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HD2 LYS+ 111 19.25 +/- 1.22 0.000% * 0.0063% (0.11 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 38 22.94 +/- 0.91 0.000% * 0.0158% (0.03 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD2 LYS+ 111 20.90 +/- 0.68 0.000% * 0.0072% (0.13 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 111 24.69 +/- 0.59 0.000% * 0.0138% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 104 - HD3 LYS+ 111 20.83 +/- 0.49 0.000% * 0.0035% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HD2 LYS+ 111 24.41 +/- 0.57 0.000% * 0.0085% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 LYS+ 111 18.07 +/- 0.64 0.000% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 102 20.28 +/- 0.85 0.000% * 0.0025% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 104 - HD2 LYS+ 111 20.87 +/- 0.64 0.000% * 0.0021% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 111 23.21 +/- 0.63 0.000% * 0.0031% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD2 LYS+ 111 22.84 +/- 0.91 0.000% * 0.0019% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 38 26.16 +/- 0.55 0.000% * 0.0018% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.02 A, kept. Peak 712 (1.66, 1.66, 29.54 ppm): 5 diagonal assignments: * QD LYS+ 65 - QD LYS+ 65 (1.00) kept QD LYS+ 38 - QD LYS+ 38 (0.17) kept QD LYS+ 102 - QD LYS+ 102 (0.14) kept HD3 LYS+ 111 - HD3 LYS+ 111 (0.06) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.02) kept Peak 713 (2.93, 1.66, 29.54 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 158.8: * O T QE LYS+ 65 - QD LYS+ 65 2.10 +/- 0.03 99.916% * 97.0780% (1.00 10.00 4.00 158.81) = 100.000% kept T QE LYS+ 33 - QD LYS+ 38 9.69 +/- 0.97 0.013% * 0.1590% (0.16 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 65 15.19 +/- 2.11 0.001% * 0.8706% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 38 7.46 +/- 0.61 0.059% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 102 14.99 +/- 1.07 0.001% * 0.2201% (0.23 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 102 10.90 +/- 1.24 0.007% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 102 13.80 +/- 1.38 0.002% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 21.73 +/- 1.35 0.000% * 0.2403% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 38 20.71 +/- 0.94 0.000% * 0.1773% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HD2 LYS+ 111 20.69 +/- 1.23 0.000% * 0.1487% (0.15 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 102 15.72 +/- 1.30 0.001% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 102 23.06 +/- 0.97 0.000% * 0.2454% (0.25 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 38 16.11 +/- 0.41 0.001% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 65 22.57 +/- 1.06 0.000% * 0.0937% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 65 23.39 +/- 0.78 0.000% * 0.0896% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 65 22.05 +/- 1.22 0.000% * 0.0589% (0.61 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 28.61 +/- 1.21 0.000% * 0.2155% (0.22 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 65 21.61 +/- 0.86 0.000% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HD2 LYS+ 111 28.24 +/- 1.33 0.000% * 0.1334% (0.14 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 38 20.07 +/- 0.64 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 21.94 +/- 0.65 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HD2 LYS+ 111 22.31 +/- 0.55 0.000% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 24.50 +/- 1.15 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 102 25.97 +/- 1.06 0.000% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD2 LYS+ 111 24.28 +/- 1.13 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 30.72 +/- 0.51 0.000% * 0.0232% (0.24 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HD2 LYS+ 111 30.71 +/- 0.41 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 31.25 +/- 0.76 0.000% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 38 29.30 +/- 0.32 0.000% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HD2 LYS+ 111 31.22 +/- 0.82 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 721 (3.96, 2.93, 42.22 ppm): 24 chemical-shift based assignments, quality = 0.904, support = 4.71, residual support = 155.4: * T HA LYS+ 65 - QE LYS+ 65 4.08 +/- 0.59 76.645% * 88.0388% (0.92 10.00 4.75 158.81) = 97.666% kept T HA GLN 32 - QE LYS+ 33 6.78 +/- 1.74 16.556% * 9.7024% (0.10 10.00 3.29 12.68) = 2.325% kept HA2 GLY 16 - QE LYS+ 65 7.34 +/- 1.64 6.164% * 0.0920% (0.97 1.00 0.02 0.02) = 0.008% T HA LYS+ 65 - QE LYS+ 33 14.68 +/- 2.13 0.060% * 0.4526% (0.47 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - QE LYS+ 33 11.60 +/- 2.47 0.356% * 0.0473% (0.50 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 65 17.71 +/- 1.07 0.015% * 0.5399% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 120 - QE LYS+ 65 14.16 +/- 1.11 0.063% * 0.0902% (0.95 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 33 20.49 +/- 1.69 0.007% * 0.2776% (0.29 10.00 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 65 18.06 +/- 1.07 0.014% * 0.0729% (0.76 1.00 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 65 18.02 +/- 1.06 0.014% * 0.0617% (0.65 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 65 17.46 +/- 1.23 0.017% * 0.0464% (0.49 1.00 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 22.07 +/- 1.17 0.003% * 0.1887% (0.20 10.00 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 65 16.46 +/- 1.08 0.025% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 17.58 +/- 1.20 0.017% * 0.0325% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 33 19.71 +/- 1.41 0.008% * 0.0473% (0.50 1.00 0.02 0.02) = 0.000% HA ALA 120 - QE LYS+ 33 20.31 +/- 2.18 0.008% * 0.0464% (0.49 1.00 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 33 19.67 +/- 1.20 0.009% * 0.0317% (0.33 1.00 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 65 23.57 +/- 0.93 0.002% * 0.0920% (0.97 1.00 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 33 22.07 +/- 1.66 0.005% * 0.0375% (0.39 1.00 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 33 21.57 +/- 1.30 0.005% * 0.0122% (0.13 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 25.55 +/- 1.43 0.002% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 22.66 +/- 1.26 0.003% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 25.39 +/- 0.94 0.002% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 33 27.52 +/- 1.49 0.001% * 0.0239% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.02 A, kept. Peak 722 (1.80, 2.93, 42.22 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.17, residual support = 158.8: * T QB LYS+ 65 - QE LYS+ 65 2.95 +/- 0.63 89.562% * 98.8024% (1.00 10.00 5.17 158.81) = 99.993% kept HB3 GLN 17 - QE LYS+ 65 6.23 +/- 1.74 8.846% * 0.0599% (0.61 1.00 0.02 0.02) = 0.006% HB2 LEU 71 - QE LYS+ 33 7.21 +/- 1.25 0.849% * 0.0507% (0.51 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 65 7.04 +/- 0.72 0.526% * 0.0559% (0.57 1.00 0.02 26.93) = 0.000% T QB LYS+ 65 - QE LYS+ 33 14.88 +/- 1.94 0.010% * 0.5079% (0.51 10.00 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 33 9.83 +/- 0.88 0.125% * 0.0191% (0.19 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 65 14.06 +/- 0.91 0.012% * 0.0986% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 33 12.77 +/- 2.31 0.026% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 33 14.20 +/- 1.02 0.011% * 0.0498% (0.50 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 33 14.40 +/- 2.25 0.018% * 0.0288% (0.29 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 65 16.62 +/- 1.41 0.005% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 65 17.65 +/- 1.08 0.003% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 65 21.39 +/- 1.17 0.001% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 33 15.59 +/- 0.59 0.006% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 33 23.48 +/- 1.47 0.001% * 0.0424% (0.43 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 65 21.77 +/- 1.21 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.02 A, kept. Peak 724 (1.50, 2.93, 42.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 158.8: * O T HG2 LYS+ 65 - QE LYS+ 65 2.59 +/- 0.24 99.012% * 98.8048% (1.00 10.00 4.44 158.81) = 99.999% kept QD LYS+ 66 - QE LYS+ 65 6.44 +/- 1.03 0.742% * 0.0717% (0.73 1.00 0.02 26.93) = 0.001% QG2 THR 26 - QE LYS+ 33 8.50 +/- 1.34 0.118% * 0.0503% (0.51 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 65 11.02 +/- 1.00 0.023% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QE LYS+ 33 16.11 +/- 2.17 0.003% * 0.5079% (0.51 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 33 10.15 +/- 1.56 0.059% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 65 14.73 +/- 1.04 0.004% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 65 11.50 +/- 1.16 0.018% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 33 14.50 +/- 1.66 0.005% * 0.0424% (0.43 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 65 17.14 +/- 1.35 0.001% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QE LYS+ 33 16.17 +/- 2.35 0.003% * 0.0369% (0.37 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 65 14.87 +/- 1.01 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 33 14.34 +/- 0.74 0.004% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 33 19.45 +/- 2.27 0.001% * 0.0503% (0.51 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 65 17.84 +/- 1.19 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 33 16.79 +/- 1.96 0.002% * 0.0078% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 65 19.51 +/- 1.05 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 65 19.03 +/- 1.21 0.001% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 33 19.63 +/- 1.77 0.001% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 33 25.33 +/- 1.26 0.000% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 726 (1.66, 2.93, 42.22 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 158.8: * O T QD LYS+ 65 - QE LYS+ 65 2.10 +/- 0.03 99.932% * 96.2302% (1.00 10.00 4.00 158.81) = 100.000% kept T QD LYS+ 38 - QE LYS+ 33 9.69 +/- 0.97 0.013% * 0.4567% (0.47 10.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 65 8.17 +/- 1.08 0.043% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 33 15.19 +/- 2.11 0.001% * 0.4947% (0.51 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 11.25 +/- 0.98 0.005% * 0.0545% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 33 14.99 +/- 1.07 0.001% * 0.2801% (0.29 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 65 20.71 +/- 0.94 0.000% * 0.8883% (0.92 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 65 16.93 +/- 1.04 0.000% * 0.0960% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 65 14.41 +/- 1.09 0.001% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 65 23.06 +/- 0.97 0.000% * 0.5448% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 33 16.23 +/- 1.66 0.001% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 15.54 +/- 1.80 0.001% * 0.0280% (0.29 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 21.73 +/- 1.35 0.000% * 0.2400% (0.25 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 65 16.25 +/- 1.34 0.001% * 0.0361% (0.38 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 65 20.69 +/- 1.23 0.000% * 0.1485% (0.15 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 65 21.13 +/- 1.19 0.000% * 0.0954% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 33 19.53 +/- 1.56 0.000% * 0.0494% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 17.49 +/- 1.60 0.000% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 33 20.08 +/- 2.25 0.000% * 0.0169% (0.18 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 28.61 +/- 1.21 0.000% * 0.1234% (0.13 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 33 28.24 +/- 1.33 0.000% * 0.0763% (0.08 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 33 23.54 +/- 1.51 0.000% * 0.0186% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 727 (2.93, 2.93, 42.22 ppm): 2 diagonal assignments: * QE LYS+ 65 - QE LYS+ 65 (1.00) kept QE LYS+ 33 - QE LYS+ 33 (0.46) kept Peak 728 (4.07, 4.07, 57.65 ppm): 1 diagonal assignment: * HA LYS+ 66 - HA LYS+ 66 (1.00) kept Peak 729 (1.82, 4.07, 57.65 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.99, residual support = 112.3: * O T QB LYS+ 66 - HA LYS+ 66 2.42 +/- 0.06 96.053% * 98.9428% (1.00 10.00 4.99 112.35) = 99.998% kept QB LYS+ 65 - HA LYS+ 66 4.15 +/- 0.14 3.859% * 0.0560% (0.57 1.00 0.02 26.93) = 0.002% HG LEU 123 - HA LYS+ 66 8.51 +/- 1.06 0.084% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 66 13.86 +/- 0.36 0.003% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 66 17.31 +/- 0.46 0.001% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 66 24.11 +/- 0.75 0.000% * 0.5602% (0.57 10.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 66 20.74 +/- 1.01 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 66 20.28 +/- 0.98 0.000% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 66 21.85 +/- 1.05 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 731 (1.44, 4.07, 57.65 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 112.3: * O T QG LYS+ 66 - HA LYS+ 66 2.54 +/- 0.18 97.658% * 98.9829% (1.00 10.00 4.31 112.35) = 99.993% kept T HG LEU 67 - HA LYS+ 66 5.72 +/- 1.06 1.506% * 0.3715% (0.38 10.00 0.02 10.60) = 0.006% HB3 LEU 67 - HA LYS+ 66 5.95 +/- 0.50 0.738% * 0.0936% (0.95 1.00 0.02 10.60) = 0.001% QB ALA 61 - HA LYS+ 66 8.39 +/- 0.34 0.082% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 66 13.08 +/- 0.72 0.006% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 66 15.20 +/- 0.36 0.002% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 66 14.92 +/- 0.87 0.003% * 0.0521% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 66 15.17 +/- 1.28 0.003% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 66 17.45 +/- 0.84 0.001% * 0.0600% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA LYS+ 66 23.62 +/- 1.41 0.000% * 0.0859% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 66 24.64 +/- 0.99 0.000% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 66 25.39 +/- 0.99 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 732 (1.51, 4.07, 57.65 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 112.3: * T QD LYS+ 66 - HA LYS+ 66 2.40 +/- 0.39 99.512% * 98.7926% (1.00 10.00 4.42 112.35) = 100.000% kept HG2 LYS+ 65 - HA LYS+ 66 6.49 +/- 0.63 0.478% * 0.0717% (0.73 1.00 0.02 26.93) = 0.000% T HD2 LYS+ 121 - HA LYS+ 66 14.69 +/- 1.50 0.003% * 0.7911% (0.80 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HA LYS+ 66 15.09 +/- 1.11 0.002% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 66 16.39 +/- 0.69 0.002% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 66 15.87 +/- 0.79 0.002% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 66 17.46 +/- 0.77 0.001% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 66 18.23 +/- 0.60 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 66 20.88 +/- 0.92 0.000% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 733 (2.87, 4.07, 57.65 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 112.3: * T QE LYS+ 66 - HA LYS+ 66 3.87 +/- 0.55 99.670% * 99.6609% (1.00 10.00 3.74 112.35) = 100.000% kept HB2 ASN 69 - HA LYS+ 66 10.35 +/- 0.45 0.325% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 66 23.92 +/- 0.42 0.002% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - HA LYS+ 66 22.70 +/- 0.57 0.003% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 734 (4.07, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.99, residual support = 112.3: * O T HA LYS+ 66 - QB LYS+ 66 2.42 +/- 0.06 99.927% * 99.9488% (1.00 10.00 4.99 112.35) = 100.000% kept HA1 GLY 16 - QB LYS+ 66 8.21 +/- 0.60 0.072% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 66 20.00 +/- 0.77 0.000% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB LYS+ 66 23.97 +/- 0.45 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 735 (1.82, 1.82, 33.88 ppm): 1 diagonal assignment: * QB LYS+ 66 - QB LYS+ 66 (1.00) kept Peak 737 (1.44, 1.82, 33.88 ppm): 12 chemical-shift based assignments, quality = 0.984, support = 4.31, residual support = 109.8: * O T QG LYS+ 66 - QB LYS+ 66 2.05 +/- 0.01 92.957% * 71.9610% (1.00 10.00 4.31 112.35) = 97.488% kept T HG LEU 67 - QB LYS+ 66 4.56 +/- 1.58 6.382% * 27.0078% (0.38 10.00 4.24 10.60) = 2.512% kept HB3 LEU 67 - QB LYS+ 66 5.01 +/- 0.51 0.592% * 0.0681% (0.95 1.00 0.02 10.60) = 0.001% QB ALA 61 - QB LYS+ 66 7.13 +/- 0.44 0.056% * 0.0601% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 40 - QB LYS+ 66 10.27 +/- 0.70 0.007% * 0.0350% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 66 11.49 +/- 1.22 0.004% * 0.0350% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 66 12.98 +/- 0.47 0.002% * 0.0681% (0.95 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QB LYS+ 66 19.54 +/- 1.20 0.000% * 0.6242% (0.87 10.00 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 66 13.68 +/- 0.71 0.001% * 0.0379% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 66 14.14 +/- 0.86 0.001% * 0.0436% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 66 21.17 +/- 1.04 0.000% * 0.0466% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 66 21.69 +/- 1.04 0.000% * 0.0126% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 738 (1.51, 1.82, 33.88 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 112.3: * O T QD LYS+ 66 - QB LYS+ 66 2.35 +/- 0.15 99.590% * 98.1588% (1.00 10.00 4.42 112.35) = 99.997% kept T HG2 LYS+ 65 - QB LYS+ 66 6.40 +/- 0.50 0.373% * 0.7128% (0.73 10.00 0.02 26.93) = 0.003% T HD2 LYS+ 121 - QB LYS+ 66 10.89 +/- 1.26 0.015% * 0.7860% (0.80 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 66 11.26 +/- 0.93 0.011% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 66 13.87 +/- 0.56 0.003% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 66 13.73 +/- 0.67 0.003% * 0.0516% (0.53 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QB LYS+ 66 13.62 +/- 0.74 0.003% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 66 16.14 +/- 0.59 0.001% * 0.0635% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 66 16.51 +/- 0.92 0.001% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 739 (2.87, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.71, residual support = 112.3: * T QE LYS+ 66 - QB LYS+ 66 2.75 +/- 0.59 99.855% * 99.6609% (1.00 10.00 3.71 112.35) = 100.000% kept HB2 ASN 69 - QB LYS+ 66 9.35 +/- 0.57 0.142% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 66 20.64 +/- 0.49 0.001% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QB LYS+ 66 19.73 +/- 0.81 0.001% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 746 (4.07, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 112.3: * O T HA LYS+ 66 - QG LYS+ 66 2.54 +/- 0.18 93.729% * 99.8680% (1.00 10.00 4.31 112.35) = 99.999% kept T HA LYS+ 66 - HG LEU 67 5.72 +/- 1.06 1.500% * 0.0769% (0.08 10.00 0.02 10.60) = 0.001% HA1 GLY 16 - HG LEU 67 7.40 +/- 2.31 4.706% * 0.0010% (0.01 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 66 8.81 +/- 0.71 0.064% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 66 21.64 +/- 0.66 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QG LYS+ 66 24.57 +/- 0.77 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 67 18.37 +/- 1.53 0.001% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 67 25.87 +/- 0.74 0.000% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 747 (1.82, 1.44, 25.66 ppm): 18 chemical-shift based assignments, quality = 0.995, support = 4.32, residual support = 111.4: * O T QB LYS+ 66 - QG LYS+ 66 2.05 +/- 0.01 87.051% * 85.3295% (1.00 10.00 4.31 112.35) = 98.939% kept QB LYS+ 65 - QG LYS+ 66 3.51 +/- 0.79 6.196% * 12.7890% (0.57 1.00 5.29 26.93) = 1.055% kept T QB LYS+ 66 - HG LEU 67 4.56 +/- 1.58 6.092% * 0.0657% (0.08 10.00 0.02 10.60) = 0.005% HG LEU 123 - QG LYS+ 66 5.90 +/- 1.05 0.390% * 0.0483% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 67 8.75 +/- 2.94 0.210% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QG LYS+ 66 15.74 +/- 0.56 0.000% * 0.8072% (0.95 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 67 7.67 +/- 1.08 0.048% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QG LYS+ 66 18.03 +/- 0.73 0.000% * 0.5861% (0.69 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG LEU 67 13.25 +/- 0.96 0.001% * 0.0621% (0.07 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QG LYS+ 66 13.14 +/- 0.59 0.001% * 0.0449% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG LEU 67 10.12 +/- 1.07 0.009% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG LYS+ 66 16.77 +/- 1.24 0.000% * 0.0765% (0.90 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG LEU 67 16.48 +/- 1.82 0.000% * 0.0451% (0.05 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG LYS+ 66 19.12 +/- 0.97 0.000% * 0.0713% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG LYS+ 66 19.66 +/- 1.17 0.000% * 0.0483% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 67 17.96 +/- 1.83 0.000% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 67 20.48 +/- 1.66 0.000% * 0.0059% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 67 24.39 +/- 1.67 0.000% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 749 (1.44, 1.44, 25.66 ppm): 2 diagonal assignments: * QG LYS+ 66 - QG LYS+ 66 (1.00) kept HG LEU 67 - HG LEU 67 (0.03) kept Peak 750 (1.51, 1.44, 25.66 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.11, residual support = 112.3: * O T QD LYS+ 66 - QG LYS+ 66 2.07 +/- 0.03 98.399% * 98.6006% (1.00 10.00 4.11 112.35) = 99.999% kept HG2 LYS+ 65 - QG LYS+ 66 5.79 +/- 1.13 1.402% * 0.0716% (0.73 1.00 0.02 26.93) = 0.001% T QD LYS+ 66 - HG LEU 67 6.80 +/- 1.25 0.154% * 0.0759% (0.08 10.00 0.02 10.60) = 0.000% T HD2 LYS+ 121 - QG LYS+ 66 11.74 +/- 1.08 0.004% * 0.7895% (0.80 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG LEU 67 12.61 +/- 3.49 0.006% * 0.0608% (0.06 10.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG LYS+ 66 12.17 +/- 0.98 0.003% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG LEU 67 9.37 +/- 1.20 0.020% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG LYS+ 66 13.93 +/- 0.94 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QG LYS+ 66 13.97 +/- 1.02 0.001% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 104 - QG LYS+ 66 15.41 +/- 0.70 0.001% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG LEU 67 14.93 +/- 1.45 0.001% * 0.0285% (0.03 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG LYS+ 66 16.49 +/- 1.06 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QG LYS+ 66 16.86 +/- 0.67 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HG LEU 67 12.87 +/- 3.32 0.004% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 104 - HG LEU 67 13.42 +/- 2.18 0.002% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG LEU 67 15.99 +/- 1.79 0.001% * 0.0049% (0.05 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG LEU 67 15.78 +/- 1.03 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG LEU 67 20.36 +/- 2.47 0.000% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 751 (2.87, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.41, residual support = 112.3: * O T QE LYS+ 66 - QG LYS+ 66 2.16 +/- 0.12 99.703% * 99.5585% (1.00 10.00 3.41 112.35) = 100.000% kept T QE LYS+ 66 - HG LEU 67 7.25 +/- 1.59 0.203% * 0.0766% (0.08 10.00 0.02 10.60) = 0.000% HB2 ASN 69 - HG LEU 67 7.58 +/- 0.97 0.086% * 0.0024% (0.02 1.00 0.02 2.91) = 0.000% HB2 ASN 69 - QG LYS+ 66 10.95 +/- 0.62 0.007% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QG LYS+ 66 20.95 +/- 0.84 0.000% * 0.2217% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QG LYS+ 66 21.36 +/- 0.69 0.000% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HB3 ASN 35 - HG LEU 67 18.27 +/- 1.42 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG LEU 67 22.54 +/- 1.12 0.000% * 0.0171% (0.02 10.00 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 752 (4.07, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 112.3: * T HA LYS+ 66 - QD LYS+ 66 2.40 +/- 0.39 99.925% * 99.8184% (1.00 10.00 4.42 112.35) = 100.000% kept HA1 GLY 16 - QD LYS+ 66 9.06 +/- 0.64 0.071% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 66 - HD2 LYS+ 121 14.69 +/- 1.50 0.003% * 0.1241% (0.12 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 66 22.21 +/- 0.76 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD LYS+ 66 25.89 +/- 0.91 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HD2 LYS+ 121 18.80 +/- 2.05 0.001% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HD2 LYS+ 121 23.14 +/- 2.13 0.000% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 LYS+ 121 24.54 +/- 0.86 0.000% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 753 (1.82, 1.51, 29.56 ppm): 18 chemical-shift based assignments, quality = 0.979, support = 4.46, residual support = 108.3: * O T QB LYS+ 66 - QD LYS+ 66 2.35 +/- 0.15 91.541% * 63.5425% (1.00 10.00 4.42 112.35) = 95.218% kept T QB LYS+ 65 - QD LYS+ 66 4.02 +/- 0.67 8.121% * 35.9749% (0.57 10.00 5.29 26.93) = 4.782% kept HG LEU 123 - QD LYS+ 66 6.77 +/- 0.91 0.224% * 0.0360% (0.57 1.00 0.02 0.02) = 0.000% T QB LYS+ 66 - HD2 LYS+ 121 10.89 +/- 1.26 0.014% * 0.0790% (0.12 10.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 LYS+ 121 7.86 +/- 0.38 0.076% * 0.0045% (0.07 1.00 0.02 2.36) = 0.000% T QB LYS+ 65 - HD2 LYS+ 121 14.59 +/- 1.05 0.002% * 0.0447% (0.07 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 66 14.09 +/- 0.75 0.002% * 0.0334% (0.53 1.00 0.02 0.02) = 0.000% HB VAL 41 - QD LYS+ 66 16.81 +/- 0.73 0.001% * 0.0601% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 LYS+ 121 12.22 +/- 1.19 0.006% * 0.0054% (0.09 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 LYS+ 121 13.57 +/- 1.90 0.004% * 0.0075% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD LYS+ 66 18.04 +/- 1.02 0.000% * 0.0570% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 121 13.10 +/- 1.22 0.004% * 0.0066% (0.10 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD LYS+ 66 18.96 +/- 0.84 0.000% * 0.0436% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 66 20.36 +/- 0.98 0.000% * 0.0531% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 121 14.85 +/- 2.11 0.002% * 0.0042% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 66 20.81 +/- 1.05 0.000% * 0.0360% (0.57 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HD2 LYS+ 121 16.68 +/- 0.69 0.001% * 0.0071% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 121 20.80 +/- 1.04 0.000% * 0.0045% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.72 A violated in 0 structures by 0.00 A, kept. Peak 755 (1.44, 1.51, 29.56 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.11, residual support = 112.3: * O T QG LYS+ 66 - QD LYS+ 66 2.07 +/- 0.03 99.652% * 98.6304% (1.00 10.00 4.11 112.35) = 99.999% kept T HG LEU 67 - QD LYS+ 66 6.80 +/- 1.25 0.155% * 0.3702% (0.38 10.00 0.02 10.60) = 0.001% QB ALA 61 - QD LYS+ 66 7.41 +/- 0.85 0.071% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 66 7.27 +/- 0.47 0.059% * 0.0933% (0.95 1.00 0.02 10.60) = 0.000% T HG LEU 40 - HD2 LYS+ 121 9.56 +/- 2.18 0.029% * 0.0597% (0.06 10.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HD2 LYS+ 121 9.84 +/- 0.68 0.009% * 0.0597% (0.06 10.00 0.02 0.02) = 0.000% T QG LYS+ 66 - HD2 LYS+ 121 11.74 +/- 1.08 0.004% * 0.1226% (0.12 10.00 0.02 0.02) = 0.000% T HG LEU 67 - HD2 LYS+ 121 12.61 +/- 3.49 0.006% * 0.0460% (0.05 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 66 12.82 +/- 1.29 0.002% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 66 12.85 +/- 0.83 0.002% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 66 15.13 +/- 0.84 0.001% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 121 12.74 +/- 2.92 0.004% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 66 14.96 +/- 1.03 0.001% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 66 15.15 +/- 0.94 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 121 13.87 +/- 0.78 0.001% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 110 - HD2 LYS+ 121 13.64 +/- 0.72 0.001% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 LYS+ 121 15.05 +/- 1.67 0.001% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD LYS+ 66 22.14 +/- 1.32 0.000% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 121 17.00 +/- 1.89 0.000% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 66 23.12 +/- 1.32 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 66 23.71 +/- 1.25 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 121 21.41 +/- 1.90 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 121 23.49 +/- 1.65 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 LYS+ 121 23.29 +/- 1.25 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 756 (1.51, 1.51, 29.56 ppm): 2 diagonal assignments: * QD LYS+ 66 - QD LYS+ 66 (1.00) kept HD2 LYS+ 121 - HD2 LYS+ 121 (0.10) kept Peak 757 (2.87, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.42, residual support = 112.3: * O T QE LYS+ 66 - QD LYS+ 66 2.10 +/- 0.03 99.990% * 99.4957% (1.00 10.00 3.42 112.35) = 100.000% kept T QE LYS+ 66 - HD2 LYS+ 121 11.88 +/- 1.30 0.004% * 0.1237% (0.12 10.00 0.02 0.02) = 0.000% HB2 ASN 69 - QD LYS+ 66 11.14 +/- 0.47 0.005% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 66 22.11 +/- 0.98 0.000% * 0.2215% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - QD LYS+ 66 22.13 +/- 0.87 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HD2 LYS+ 121 15.55 +/- 2.30 0.001% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD2 LYS+ 121 24.44 +/- 1.11 0.000% * 0.0275% (0.03 10.00 0.02 0.02) = 0.000% HB3 ASN 35 - HD2 LYS+ 121 21.51 +/- 2.04 0.000% * 0.0107% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 758 (4.07, 2.87, 42.12 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 112.3: * T HA LYS+ 66 - QE LYS+ 66 3.87 +/- 0.55 97.925% * 99.7309% (1.00 10.00 3.74 112.35) = 100.000% kept HA LYS+ 81 - HB2 ASP- 76 7.95 +/- 0.34 1.717% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QE LYS+ 66 10.41 +/- 0.68 0.345% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 66 - HB2 ASP- 76 23.92 +/- 0.42 0.002% * 0.2073% (0.21 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 66 22.72 +/- 1.05 0.003% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QE LYS+ 66 26.15 +/- 0.82 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 ASP- 76 20.60 +/- 0.43 0.005% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ASP- 76 26.10 +/- 0.56 0.001% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 5.41 A violated in 0 structures by 0.00 A, kept. Peak 759 (1.82, 2.87, 42.12 ppm): 18 chemical-shift based assignments, quality = 0.992, support = 3.73, residual support = 110.8: * T QB LYS+ 66 - QE LYS+ 66 2.75 +/- 0.59 86.055% * 87.7948% (1.00 10.00 3.71 112.35) = 98.216% kept QB LYS+ 65 - QE LYS+ 66 5.20 +/- 0.93 11.949% * 11.4797% (0.57 1.00 4.62 26.93) = 1.783% kept HG LEU 123 - QE LYS+ 66 5.55 +/- 1.12 1.967% * 0.0497% (0.57 1.00 0.02 0.02) = 0.001% HB2 LEU 71 - QE LYS+ 66 14.62 +/- 0.72 0.005% * 0.0462% (0.53 1.00 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 66 16.97 +/- 0.80 0.002% * 0.0831% (0.95 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 66 17.82 +/- 1.37 0.002% * 0.0787% (0.90 1.00 0.02 0.02) = 0.000% T QB LYS+ 66 - HB2 ASP- 76 20.64 +/- 0.49 0.001% * 0.1825% (0.21 10.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 ASP- 76 13.81 +/- 0.59 0.007% * 0.0164% (0.19 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 66 18.64 +/- 1.02 0.001% * 0.0603% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 66 20.10 +/- 1.15 0.001% * 0.0733% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 15.45 +/- 0.52 0.004% * 0.0103% (0.12 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 66 20.60 +/- 1.48 0.001% * 0.0497% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 ASP- 76 17.85 +/- 0.52 0.002% * 0.0173% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 ASP- 76 16.85 +/- 0.39 0.002% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 ASP- 76 19.54 +/- 0.47 0.001% * 0.0152% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 ASP- 76 18.68 +/- 0.50 0.001% * 0.0103% (0.12 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 ASP- 76 22.38 +/- 0.39 0.000% * 0.0125% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 25.77 +/- 0.80 0.000% * 0.0103% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 5.13 A violated in 0 structures by 0.00 A, kept. Peak 761 (1.44, 2.87, 42.12 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 3.41, residual support = 112.3: * O T QG LYS+ 66 - QE LYS+ 66 2.16 +/- 0.12 99.232% * 98.5716% (1.00 10.00 3.41 112.35) = 99.999% kept T HG LEU 67 - QE LYS+ 66 7.25 +/- 1.59 0.202% * 0.3700% (0.38 10.00 0.02 10.60) = 0.001% QB ALA 61 - QE LYS+ 66 8.00 +/- 1.03 0.070% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 66 7.89 +/- 0.70 0.054% * 0.0932% (0.95 1.00 0.02 10.60) = 0.000% HG LEU 80 - HB2 ASP- 76 6.64 +/- 1.28 0.293% * 0.0133% (0.13 1.00 0.02 1.18) = 0.000% HB2 LEU 80 - HB2 ASP- 76 7.12 +/- 0.88 0.128% * 0.0036% (0.04 1.00 0.02 1.18) = 0.000% HB3 LEU 115 - QE LYS+ 66 12.19 +/- 1.56 0.005% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 66 12.75 +/- 1.20 0.004% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 66 14.65 +/- 1.05 0.001% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 66 15.80 +/- 0.69 0.001% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 73 - HB2 ASP- 76 12.60 +/- 0.29 0.003% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 61 - HB2 ASP- 76 13.17 +/- 0.59 0.002% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 66 16.28 +/- 0.97 0.001% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% T QG LYS+ 66 - HB2 ASP- 76 20.95 +/- 0.84 0.000% * 0.2049% (0.21 10.00 0.02 0.02) = 0.000% QB ALA 110 - HB2 ASP- 76 13.39 +/- 0.51 0.002% * 0.0124% (0.13 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 ASP- 76 14.25 +/- 0.36 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QE LYS+ 66 21.84 +/- 1.39 0.000% * 0.0855% (0.87 1.00 0.02 0.02) = 0.000% T HG LEU 67 - HB2 ASP- 76 22.54 +/- 1.12 0.000% * 0.0769% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 66 23.66 +/- 1.17 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HB2 ASP- 76 18.48 +/- 0.52 0.000% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB2 ASP- 76 21.48 +/- 1.01 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 40 - HB2 ASP- 76 21.45 +/- 1.25 0.000% * 0.0100% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 66 24.15 +/- 1.10 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 ASP- 76 25.64 +/- 0.70 0.000% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 762 (1.51, 2.87, 42.12 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 3.42, residual support = 112.3: * O T QD LYS+ 66 - QE LYS+ 66 2.10 +/- 0.03 99.821% * 98.3437% (1.00 10.00 3.42 112.35) = 100.000% kept HG2 LYS+ 65 - QE LYS+ 66 7.63 +/- 1.15 0.082% * 0.0714% (0.73 1.00 0.02 26.93) = 0.000% T HD2 LYS+ 121 - QE LYS+ 66 11.88 +/- 1.30 0.004% * 0.7875% (0.80 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 ASP- 76 8.26 +/- 0.65 0.031% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 ASP- 76 8.15 +/- 0.83 0.040% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 66 12.19 +/- 1.22 0.003% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 ASP- 76 9.08 +/- 0.39 0.016% * 0.0132% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 66 16.06 +/- 1.09 0.001% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 66 15.58 +/- 1.14 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 66 16.96 +/- 1.23 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 66 15.78 +/- 0.96 0.001% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HB2 ASP- 76 22.11 +/- 0.98 0.000% * 0.2045% (0.21 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 66 18.39 +/- 0.73 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HB2 ASP- 76 24.44 +/- 1.11 0.000% * 0.1637% (0.17 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 ASP- 76 19.09 +/- 1.04 0.000% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 ASP- 76 20.64 +/- 0.44 0.000% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 ASP- 76 23.03 +/- 0.34 0.000% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB2 ASP- 76 25.43 +/- 0.73 0.000% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 763 (2.87, 2.87, 42.12 ppm): 2 diagonal assignments: * QE LYS+ 66 - QE LYS+ 66 (1.00) kept HB2 ASP- 76 - HB2 ASP- 76 (0.05) kept Peak 764 (4.72, 4.72, 64.19 ppm): 1 diagonal assignment: * HA PRO 68 - HA PRO 68 (1.00) kept Peak 765 (2.11, 4.72, 64.19 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 35.1: * O T HB2 PRO 68 - HA PRO 68 2.60 +/- 0.20 99.996% * 98.6006% (0.84 10.00 2.00 35.10) = 100.000% kept HG3 GLU- 100 - HA PRO 68 15.43 +/- 0.59 0.003% * 0.1059% (0.90 1.00 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 68 16.57 +/- 1.01 0.002% * 0.1157% (0.98 1.00 0.02 0.02) = 0.000% T HB VAL 24 - HA PRO 68 24.55 +/- 1.58 0.000% * 1.1778% (1.00 10.00 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 766 (4.72, 2.11, 31.99 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.0, residual support = 35.1: * O T HA PRO 68 - HB2 PRO 68 2.60 +/- 0.20 100.000% * 99.1920% (0.84 10.00 2.00 35.10) = 100.000% kept T HA PRO 68 - HB VAL 24 24.55 +/- 1.58 0.000% * 0.8080% (0.68 10.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 767 (2.11, 2.11, 31.99 ppm): 2 diagonal assignments: * HB2 PRO 68 - HB2 PRO 68 (0.70) kept HB VAL 24 - HB VAL 24 (0.68) kept Peak 768 (4.68, 4.68, 53.57 ppm): 1 diagonal assignment: * HA ASN 69 - HA ASN 69 (1.00) kept Peak 769 (2.90, 4.68, 53.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 61.2: * O T HB2 ASN 69 - HA ASN 69 2.55 +/- 0.18 99.757% * 99.7955% (1.00 10.00 3.63 61.18) = 100.000% kept QE LYS+ 33 - HA ASN 69 8.53 +/- 2.36 0.227% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HA ASN 69 11.48 +/- 1.01 0.015% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 69 23.47 +/- 0.44 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 69 27.69 +/- 0.35 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 770 (2.81, 4.68, 53.57 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 61.2: * O T HB3 ASN 69 - HA ASN 69 2.49 +/- 0.11 99.957% * 99.7714% (1.00 10.00 3.31 61.18) = 100.000% kept HB2 PHE 72 - HA ASN 69 9.49 +/- 0.73 0.041% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASN 69 15.24 +/- 1.03 0.002% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QB CYS 50 - HA ASN 69 22.36 +/- 0.89 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 771 (4.68, 2.90, 37.49 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 61.2: * O T HA ASN 69 - HB2 ASN 69 2.55 +/- 0.18 99.997% * 99.8126% (1.00 10.00 3.63 61.18) = 100.000% kept HA VAL 43 - HB2 ASN 69 14.99 +/- 0.67 0.003% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA HIS 22 - HB2 ASN 69 23.36 +/- 0.43 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 772 (2.90, 2.90, 37.49 ppm): 1 diagonal assignment: * HB2 ASN 69 - HB2 ASN 69 (1.00) kept Peak 773 (2.81, 2.90, 37.49 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 61.2: * O T HB3 ASN 69 - HB2 ASN 69 1.75 +/- 0.00 99.998% * 99.7714% (1.00 10.00 3.97 61.18) = 100.000% kept HB2 PHE 72 - HB2 ASN 69 11.15 +/- 0.66 0.002% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASN 69 16.59 +/- 1.00 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% QB CYS 50 - HB2 ASN 69 23.73 +/- 0.92 0.000% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 774 (4.68, 2.81, 37.49 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 61.2: * O T HA ASN 69 - HB3 ASN 69 2.49 +/- 0.11 99.998% * 99.8126% (1.00 10.00 3.31 61.18) = 100.000% kept HA VAL 43 - HB3 ASN 69 15.45 +/- 0.40 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HA HIS 22 - HB3 ASN 69 23.71 +/- 0.64 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 775 (2.90, 2.81, 37.49 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 61.2: * O T HB2 ASN 69 - HB3 ASN 69 1.75 +/- 0.00 99.992% * 99.7955% (1.00 10.00 3.97 61.18) = 100.000% kept QE LYS+ 33 - HB3 ASN 69 10.01 +/- 2.34 0.006% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HB3 ASN 69 11.31 +/- 0.99 0.002% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 69 25.45 +/- 0.49 0.000% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 69 29.64 +/- 0.43 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 776 (2.81, 2.81, 37.49 ppm): 1 diagonal assignment: * HB3 ASN 69 - HB3 ASN 69 (1.00) kept Peak 777 (4.01, 4.01, 61.79 ppm): 3 diagonal assignments: * HA VAL 70 - HA VAL 70 (1.00) kept HB2 SER 82 - HB2 SER 82 (0.29) kept HA SER 48 - HA SER 48 (0.06) kept Peak 778 (2.20, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 83.7: * O T HB VAL 70 - HA VAL 70 2.89 +/- 0.27 95.972% * 97.2460% (1.00 10.00 4.31 83.67) = 99.999% kept T QG GLN 17 - HA VAL 70 11.04 +/- 0.90 0.039% * 0.9639% (0.99 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA SER 48 5.44 +/- 0.69 3.702% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA VAL 70 9.79 +/- 0.64 0.082% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 SER 82 10.79 +/- 0.95 0.047% * 0.0446% (0.46 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA VAL 70 9.20 +/- 0.46 0.102% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA VAL 70 11.95 +/- 0.37 0.021% * 0.0743% (0.76 1.00 0.02 0.02) = 0.000% T QG GLN 17 - HA SER 48 17.44 +/- 1.39 0.003% * 0.2196% (0.23 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 SER 82 14.07 +/- 0.86 0.009% * 0.0360% (0.37 1.00 0.02 0.02) = 0.000% T QG GLN 17 - HB2 SER 82 22.50 +/- 1.57 0.001% * 0.4671% (0.48 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 SER 82 12.52 +/- 0.89 0.018% * 0.0118% (0.12 1.00 0.02 0.02) = 0.000% T HB VAL 70 - HB2 SER 82 23.93 +/- 1.03 0.000% * 0.4712% (0.48 10.00 0.02 0.02) = 0.000% T HB VAL 70 - HA SER 48 23.49 +/- 0.74 0.000% * 0.2215% (0.23 10.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA VAL 70 20.59 +/- 0.59 0.001% * 0.0920% (0.95 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 48 17.61 +/- 0.34 0.002% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA SER 48 19.77 +/- 0.77 0.001% * 0.0210% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA VAL 70 21.65 +/- 0.67 0.001% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 SER 82 23.97 +/- 1.15 0.000% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 SER 82 26.41 +/- 1.26 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 48 31.00 +/- 0.74 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 48 32.21 +/- 0.49 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 779 (0.86, 4.01, 61.79 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 83.7: * O T QG1 VAL 70 - HA VAL 70 2.55 +/- 0.30 97.726% * 96.9959% (1.00 10.00 4.92 83.67) = 99.997% kept QD1 LEU 71 - HA VAL 70 5.79 +/- 0.47 1.878% * 0.0895% (0.92 1.00 0.02 32.60) = 0.002% T QG1 VAL 18 - HA VAL 70 9.79 +/- 1.00 0.044% * 0.9508% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA VAL 70 7.74 +/- 1.01 0.197% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 70 9.13 +/- 1.25 0.108% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - HA SER 48 11.46 +/- 0.86 0.020% * 0.2166% (0.22 10.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 70 11.10 +/- 0.48 0.019% * 0.0588% (0.61 1.00 0.02 0.02) = 0.000% T QG1 VAL 18 - HB2 SER 82 15.98 +/- 0.89 0.002% * 0.4607% (0.47 10.00 0.02 0.02) = 0.000% T QG1 VAL 70 - HB2 SER 82 20.84 +/- 0.68 0.000% * 0.4700% (0.48 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 SER 82 14.92 +/- 1.42 0.003% * 0.0434% (0.45 1.00 0.02 0.02) = 0.000% T QG1 VAL 70 - HA SER 48 20.81 +/- 0.69 0.000% * 0.2210% (0.23 10.00 0.02 0.02) = 0.000% T QD1 LEU 123 - HA SER 48 21.77 +/- 0.84 0.000% * 0.2040% (0.21 10.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA SER 48 17.37 +/- 1.31 0.001% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 SER 82 24.29 +/- 1.13 0.000% * 0.0434% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 SER 82 23.17 +/- 1.06 0.000% * 0.0285% (0.29 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA SER 48 20.49 +/- 0.78 0.000% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 SER 82 23.72 +/- 1.10 0.000% * 0.0266% (0.27 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA SER 48 27.01 +/- 0.38 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.06 A, kept. Peak 780 (0.19, 4.01, 61.79 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 83.7: * O T QG2 VAL 70 - HA VAL 70 2.42 +/- 0.17 99.999% * 99.2926% (0.80 10.00 4.00 83.67) = 100.000% kept T QG2 VAL 70 - HB2 SER 82 18.43 +/- 0.83 0.001% * 0.4812% (0.39 10.00 0.02 0.02) = 0.000% T QG2 VAL 70 - HA SER 48 18.84 +/- 0.41 0.001% * 0.2262% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 781 (4.01, 2.20, 34.17 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 83.7: * O T HA VAL 70 - HB VAL 70 2.89 +/- 0.27 88.187% * 98.3567% (1.00 10.00 4.31 83.67) = 99.999% kept HA VAL 18 - QG GLN 17 4.97 +/- 0.66 4.934% * 0.0125% (0.13 1.00 0.02 51.18) = 0.001% HA1 GLY 16 - QG GLN 17 4.65 +/- 0.22 5.864% * 0.0036% (0.04 1.00 0.02 18.43) = 0.000% HA1 GLY 16 - HB VAL 70 8.04 +/- 1.74 0.740% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB VAL 70 8.78 +/- 0.95 0.157% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% T HA VAL 70 - QG GLN 17 11.04 +/- 0.90 0.035% * 0.1827% (0.19 10.00 0.02 0.02) = 0.000% HB2 SER 37 - HB VAL 70 10.75 +/- 0.73 0.040% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 70 13.42 +/- 0.81 0.011% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 70 13.43 +/- 0.46 0.010% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - HB VAL 70 23.93 +/- 1.03 0.000% * 0.5966% (0.61 10.00 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 70 17.07 +/- 0.45 0.002% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% T HA SER 48 - QG GLN 17 17.44 +/- 1.39 0.002% * 0.0456% (0.05 10.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG GLN 17 14.91 +/- 1.27 0.006% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% T HA SER 48 - HB VAL 70 23.49 +/- 0.74 0.000% * 0.2453% (0.25 10.00 0.02 0.02) = 0.000% HB2 SER 37 - QG GLN 17 14.24 +/- 1.10 0.007% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG GLN 17 22.50 +/- 1.57 0.000% * 0.1108% (0.11 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG GLN 17 16.27 +/- 1.41 0.003% * 0.0133% (0.13 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG GLN 17 17.17 +/- 0.73 0.002% * 0.0183% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 782 (2.20, 2.20, 34.17 ppm): 2 diagonal assignments: * HB VAL 70 - HB VAL 70 (1.00) kept QG GLN 17 - QG GLN 17 (0.18) kept Peak 783 (0.86, 2.20, 34.17 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.39, residual support = 83.7: * O T QG1 VAL 70 - HB VAL 70 2.13 +/- 0.01 98.375% * 99.3444% (1.00 10.00 5.39 83.67) = 99.999% kept HB3 LEU 63 - HB VAL 70 5.25 +/- 1.15 0.956% * 0.0562% (0.57 1.00 0.02 0.02) = 0.001% QD1 LEU 123 - HB VAL 70 7.30 +/- 1.21 0.146% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB VAL 70 6.93 +/- 0.40 0.091% * 0.0917% (0.92 1.00 0.02 32.60) = 0.000% QG1 VAL 18 - QG GLN 17 5.62 +/- 0.46 0.336% * 0.0181% (0.18 1.00 0.02 51.18) = 0.000% T QG1 VAL 70 - QG GLN 17 9.54 +/- 1.06 0.018% * 0.1845% (0.19 10.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB VAL 70 8.82 +/- 1.22 0.027% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QG GLN 17 8.54 +/- 1.08 0.035% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 70 11.10 +/- 0.87 0.006% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG GLN 17 10.34 +/- 0.55 0.008% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG GLN 17 12.50 +/- 0.88 0.003% * 0.0170% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QG GLN 17 19.41 +/- 0.72 0.000% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 784 (0.19, 2.20, 34.17 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 83.7: * O T QG2 VAL 70 - HB VAL 70 2.12 +/- 0.02 99.983% * 99.8146% (0.80 10.00 4.31 83.67) = 100.000% kept T QG2 VAL 70 - QG GLN 17 9.25 +/- 0.74 0.017% * 0.1854% (0.15 10.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 785 (4.01, 0.86, 24.07 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 83.7: * O T HA VAL 70 - QG1 VAL 70 2.55 +/- 0.30 99.012% * 98.1637% (1.00 10.00 4.92 83.67) = 99.998% kept T HA VAL 18 - QG1 VAL 70 8.69 +/- 0.94 0.279% * 0.6743% (0.69 10.00 0.02 0.02) = 0.002% HA1 GLY 16 - QG1 VAL 70 7.52 +/- 1.52 0.604% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QG1 VAL 70 8.76 +/- 0.90 0.065% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 70 11.14 +/- 0.76 0.023% * 0.0982% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 70 11.53 +/- 0.47 0.013% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 70 20.84 +/- 0.68 0.000% * 0.5954% (0.61 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 70 14.97 +/- 0.44 0.003% * 0.0713% (0.73 1.00 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 70 20.81 +/- 0.69 0.000% * 0.2448% (0.25 10.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.04 A, kept. Peak 786 (2.20, 0.86, 24.07 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.39, residual support = 83.7: * O T HB VAL 70 - QG1 VAL 70 2.13 +/- 0.01 99.937% * 98.7774% (1.00 10.00 5.39 83.67) = 100.000% kept T QG GLN 17 - QG1 VAL 70 9.54 +/- 1.06 0.018% * 0.9790% (0.99 10.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG1 VAL 70 9.40 +/- 1.14 0.019% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QG1 VAL 70 10.42 +/- 0.34 0.008% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG1 VAL 70 9.11 +/- 0.69 0.018% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QG1 VAL 70 19.19 +/- 0.61 0.000% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG1 VAL 70 18.77 +/- 0.70 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 787 (0.86, 0.86, 24.07 ppm): 1 diagonal assignment: * QG1 VAL 70 - QG1 VAL 70 (1.00) kept Peak 788 (0.19, 0.86, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 4.92, residual support = 83.7: * O T QG2 VAL 70 - QG1 VAL 70 2.08 +/- 0.03 100.000% *100.0000% (0.80 10.00 4.92 83.67) = 100.000% kept Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 789 (4.01, 0.19, 22.28 ppm): 9 chemical-shift based assignments, quality = 0.536, support = 4.0, residual support = 83.7: * O T HA VAL 70 - QG2 VAL 70 2.42 +/- 0.17 99.593% * 98.7631% (0.54 10.00 4.00 83.67) = 100.000% kept HA VAL 18 - QG2 VAL 70 7.36 +/- 0.47 0.164% * 0.0678% (0.37 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QG2 VAL 70 8.05 +/- 1.43 0.166% * 0.0195% (0.11 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QG2 VAL 70 8.99 +/- 0.66 0.043% * 0.0481% (0.26 1.00 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 70 10.86 +/- 0.59 0.014% * 0.0988% (0.54 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 70 10.66 +/- 0.41 0.015% * 0.0857% (0.47 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QG2 VAL 70 18.43 +/- 0.83 0.001% * 0.5990% (0.33 10.00 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 70 13.27 +/- 0.40 0.004% * 0.0717% (0.39 1.00 0.02 0.02) = 0.000% T HA SER 48 - QG2 VAL 70 18.84 +/- 0.41 0.001% * 0.2463% (0.13 10.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 790 (2.20, 0.19, 22.28 ppm): 7 chemical-shift based assignments, quality = 0.536, support = 4.31, residual support = 83.7: * O T HB VAL 70 - QG2 VAL 70 2.12 +/- 0.02 99.920% * 98.7774% (0.54 10.00 4.31 83.67) = 100.000% kept T QG GLN 17 - QG2 VAL 70 9.25 +/- 0.74 0.017% * 0.9790% (0.53 10.00 0.02 0.02) = 0.000% HB2 MET 96 - QG2 VAL 70 8.13 +/- 0.28 0.032% * 0.0755% (0.41 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 VAL 70 9.15 +/- 0.67 0.018% * 0.0305% (0.17 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG2 VAL 70 9.51 +/- 0.26 0.012% * 0.0195% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QG2 VAL 70 17.15 +/- 0.48 0.000% * 0.0934% (0.51 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 VAL 70 16.58 +/- 0.59 0.000% * 0.0246% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 791 (0.86, 0.19, 22.28 ppm): 6 chemical-shift based assignments, quality = 0.536, support = 4.92, residual support = 83.7: * O T QG1 VAL 70 - QG2 VAL 70 2.08 +/- 0.03 97.231% * 99.6017% (0.54 10.00 4.92 83.67) = 99.998% kept HB3 LEU 63 - QG2 VAL 70 4.27 +/- 0.81 1.894% * 0.0564% (0.30 1.00 0.02 0.02) = 0.001% QD1 LEU 71 - QG2 VAL 70 5.03 +/- 0.36 0.541% * 0.0919% (0.50 1.00 0.02 32.60) = 0.001% QD1 LEU 123 - QG2 VAL 70 6.32 +/- 1.00 0.221% * 0.0919% (0.50 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QG2 VAL 70 7.09 +/- 0.86 0.079% * 0.0976% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QG2 VAL 70 7.87 +/- 0.35 0.034% * 0.0604% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 792 (0.19, 0.19, 22.28 ppm): 1 diagonal assignment: * QG2 VAL 70 - QG2 VAL 70 (0.43) kept Peak 793 (4.65, 4.65, 54.05 ppm): 1 diagonal assignment: * HA LEU 71 - HA LEU 71 (1.00) kept Peak 794 (1.80, 4.65, 54.05 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 136.7: * O T HB2 LEU 71 - HA LEU 71 2.99 +/- 0.02 99.336% * 99.5520% (1.00 10.00 5.31 136.69) = 100.000% kept HB VAL 41 - HA LEU 71 7.88 +/- 0.80 0.405% * 0.0340% (0.34 1.00 0.02 4.00) = 0.000% HB3 GLN 17 - HA LEU 71 9.69 +/- 1.10 0.113% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 71 10.71 +/- 0.35 0.048% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LEU 71 10.12 +/- 0.82 0.079% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 71 14.26 +/- 1.01 0.009% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 71 14.35 +/- 0.63 0.008% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 71 19.67 +/- 0.96 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 5.04 A violated in 0 structures by 0.00 A, kept. Peak 795 (1.20, 4.65, 54.05 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 136.7: * O T HB3 LEU 71 - HA LEU 71 2.64 +/- 0.04 99.992% * 99.6783% (1.00 10.00 4.31 136.69) = 100.000% kept QG2 THR 94 - HA LEU 71 13.47 +/- 0.27 0.006% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LEU 71 17.46 +/- 0.25 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA LEU 71 21.17 +/- 1.51 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HA LEU 71 22.20 +/- 0.77 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LEU 71 23.45 +/- 0.51 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 796 (0.86, 4.65, 54.05 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 3.97, residual support = 134.9: * T QD1 LEU 71 - HA LEU 71 3.22 +/- 0.49 90.341% * 82.0563% (1.00 10.00 3.96 136.69) = 98.236% kept QG1 VAL 70 - HA LEU 71 5.42 +/- 0.50 7.515% * 17.6966% (0.92 1.00 4.67 32.60) = 1.762% kept QG1 VAL 18 - HA LEU 71 7.09 +/- 0.89 1.333% * 0.0685% (0.84 1.00 0.02 0.02) = 0.001% HB3 LEU 63 - HA LEU 71 8.34 +/- 1.31 0.683% * 0.0280% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 71 11.33 +/- 1.30 0.108% * 0.0821% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA LEU 71 13.81 +/- 0.32 0.020% * 0.0685% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 797 (0.96, 4.65, 54.05 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 136.7: * T QD2 LEU 71 - HA LEU 71 1.98 +/- 0.12 98.374% * 99.6055% (1.00 10.00 5.00 136.69) = 99.999% kept QD1 LEU 67 - HA LEU 71 6.27 +/- 1.78 1.566% * 0.0447% (0.45 1.00 0.02 0.02) = 0.001% QD2 LEU 40 - HA LEU 71 7.19 +/- 0.60 0.054% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA LEU 71 12.10 +/- 1.06 0.002% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA LEU 71 13.22 +/- 0.61 0.001% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA LEU 71 12.70 +/- 0.73 0.002% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA LEU 71 13.29 +/- 0.38 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 5.08 A violated in 0 structures by 0.00 A, kept. Peak 798 (4.65, 1.80, 44.15 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 136.7: * O T HA LEU 71 - HB2 LEU 71 2.99 +/- 0.02 99.059% * 99.9402% (1.00 10.00 5.31 136.69) = 100.000% kept HA VAL 43 - HB2 LEU 71 6.58 +/- 0.29 0.908% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB2 LEU 71 11.35 +/- 0.35 0.033% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 799 (1.80, 1.80, 44.15 ppm): 1 diagonal assignment: * HB2 LEU 71 - HB2 LEU 71 (1.00) kept Peak 800 (1.20, 1.80, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 136.7: * O T HB3 LEU 71 - HB2 LEU 71 1.75 +/- 0.00 99.999% * 99.6783% (1.00 10.00 4.97 136.69) = 100.000% kept QG2 THR 94 - HB2 LEU 71 12.12 +/- 0.23 0.001% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LEU 71 15.44 +/- 0.38 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB2 LEU 71 21.59 +/- 1.31 0.000% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB2 LEU 71 22.38 +/- 0.64 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LEU 71 22.77 +/- 0.39 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 801 (0.86, 1.80, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.88, residual support = 136.7: * O T QD1 LEU 71 - HB2 LEU 71 2.34 +/- 0.13 99.536% * 99.6081% (1.00 10.00 4.88 136.69) = 100.000% kept QG1 VAL 70 - HB2 LEU 71 6.15 +/- 0.31 0.323% * 0.0919% (0.92 1.00 0.02 32.60) = 0.000% QG1 VAL 18 - HB2 LEU 71 7.99 +/- 1.04 0.095% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 71 9.26 +/- 1.08 0.033% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 71 11.91 +/- 1.14 0.008% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 71 12.14 +/- 0.48 0.006% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 802 (0.96, 1.80, 44.15 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 136.7: * O T QD2 LEU 71 - HB2 LEU 71 3.19 +/- 0.05 94.549% * 99.6055% (1.00 10.00 5.44 136.69) = 99.998% kept QD2 LEU 40 - HB2 LEU 71 5.79 +/- 0.86 4.113% * 0.0409% (0.41 1.00 0.02 0.02) = 0.002% QD1 LEU 67 - HB2 LEU 71 7.36 +/- 1.05 1.174% * 0.0447% (0.45 1.00 0.02 0.02) = 0.001% QD1 ILE 103 - HB2 LEU 71 11.02 +/- 0.69 0.062% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 71 11.31 +/- 0.50 0.050% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LEU 71 12.55 +/- 1.01 0.031% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 71 13.11 +/- 0.68 0.021% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 803 (4.65, 1.20, 44.15 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 136.7: * O T HA LEU 71 - HB3 LEU 71 2.64 +/- 0.04 99.865% * 99.9402% (1.00 10.00 4.31 136.69) = 100.000% kept HA VAL 43 - HB3 LEU 71 8.18 +/- 0.49 0.125% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB3 LEU 71 12.36 +/- 0.51 0.010% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 804 (1.80, 1.20, 44.15 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 136.7: * O T HB2 LEU 71 - HB3 LEU 71 1.75 +/- 0.00 99.802% * 99.3538% (1.00 10.00 4.97 136.69) = 100.000% kept HB VAL 41 - HB3 LEU 71 5.98 +/- 0.96 0.193% * 0.0339% (0.34 1.00 0.02 4.00) = 0.000% T HG12 ILE 103 - HB3 LEU 71 12.74 +/- 0.74 0.001% * 0.2212% (0.22 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 LEU 71 12.41 +/- 1.08 0.001% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HB3 LEU 71 12.17 +/- 1.17 0.001% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB3 LEU 71 11.62 +/- 0.73 0.001% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 LEU 71 12.79 +/- 0.27 0.001% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 LEU 71 20.61 +/- 0.89 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 805 (1.20, 1.20, 44.15 ppm): 1 diagonal assignment: * HB3 LEU 71 - HB3 LEU 71 (1.00) kept Peak 806 (0.86, 1.20, 44.15 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.64, residual support = 136.7: * O T QD1 LEU 71 - HB3 LEU 71 2.80 +/- 0.46 97.828% * 99.6081% (1.00 10.00 3.64 136.69) = 99.998% kept QG1 VAL 70 - HB3 LEU 71 5.76 +/- 0.20 1.868% * 0.0919% (0.92 1.00 0.02 32.60) = 0.002% QG1 VAL 18 - HB3 LEU 71 8.75 +/- 1.01 0.183% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB3 LEU 71 9.79 +/- 1.10 0.083% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB3 LEU 71 12.04 +/- 1.24 0.022% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 71 12.68 +/- 0.51 0.016% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 807 (0.96, 1.20, 44.15 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 136.7: * O T QD2 LEU 71 - HB3 LEU 71 2.44 +/- 0.16 98.926% * 99.6055% (1.00 10.00 4.44 136.69) = 100.000% kept QD2 LEU 40 - HB3 LEU 71 6.06 +/- 0.69 0.554% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB3 LEU 71 7.22 +/- 1.39 0.498% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB3 LEU 71 12.02 +/- 0.71 0.008% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB3 LEU 71 12.99 +/- 0.99 0.005% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB3 LEU 71 12.21 +/- 0.51 0.007% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LEU 71 14.29 +/- 0.73 0.003% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 808 (4.65, 0.86, 26.50 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.96, residual support = 136.7: * T HA LEU 71 - QD1 LEU 71 3.22 +/- 0.49 96.553% * 99.9402% (1.00 10.00 3.96 136.69) = 99.999% kept HA VAL 43 - QD1 LEU 71 5.87 +/- 1.06 3.139% * 0.0223% (0.22 1.00 0.02 0.02) = 0.001% HA ALA 20 - QD1 LEU 71 8.51 +/- 1.22 0.308% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 809 (1.80, 0.86, 26.50 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.88, residual support = 136.7: * O T HB2 LEU 71 - QD1 LEU 71 2.34 +/- 0.13 97.514% * 99.5520% (1.00 10.00 4.88 136.69) = 99.999% kept HB VAL 41 - QD1 LEU 71 5.45 +/- 1.03 2.416% * 0.0340% (0.34 1.00 0.02 4.00) = 0.001% HB3 GLN 17 - QD1 LEU 71 9.67 +/- 1.25 0.028% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD1 LEU 71 11.29 +/- 1.12 0.010% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QD1 LEU 71 11.21 +/- 0.68 0.009% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD1 LEU 71 10.87 +/- 0.68 0.011% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 71 10.92 +/- 0.80 0.011% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD1 LEU 71 16.70 +/- 1.23 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.01 A, kept. Peak 810 (1.20, 0.86, 26.50 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.64, residual support = 136.7: * O T HB3 LEU 71 - QD1 LEU 71 2.80 +/- 0.46 99.925% * 99.6783% (1.00 10.00 3.64 136.69) = 100.000% kept QG2 THR 94 - QD1 LEU 71 10.85 +/- 0.80 0.056% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 LEU 71 13.41 +/- 0.96 0.015% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 LEU 71 19.23 +/- 1.32 0.002% * 0.0988% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD1 LEU 71 20.00 +/- 1.20 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 LEU 71 20.22 +/- 0.98 0.001% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.08 A, kept. Peak 811 (0.86, 0.86, 26.50 ppm): 1 diagonal assignment: * QD1 LEU 71 - QD1 LEU 71 (1.00) kept Peak 812 (0.96, 0.86, 26.50 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.08, residual support = 136.7: * O T QD2 LEU 71 - QD1 LEU 71 2.03 +/- 0.06 99.726% * 99.6055% (1.00 10.00 4.08 136.69) = 100.000% kept QD2 LEU 40 - QD1 LEU 71 6.48 +/- 0.76 0.135% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QD1 LEU 71 7.27 +/- 1.36 0.117% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 LEU 71 10.14 +/- 0.76 0.007% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 LEU 71 10.61 +/- 1.43 0.007% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 LEU 71 10.69 +/- 0.59 0.005% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - QD1 LEU 71 11.85 +/- 1.01 0.003% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 813 (4.65, 0.96, 23.45 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 136.7: * T HA LEU 71 - QD2 LEU 71 1.98 +/- 0.12 99.953% * 99.9402% (1.00 10.00 5.00 136.69) = 100.000% kept HA VAL 43 - QD2 LEU 71 7.52 +/- 0.35 0.036% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - QD2 LEU 71 9.09 +/- 0.42 0.011% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 814 (1.80, 0.96, 23.45 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 136.7: * O T HB2 LEU 71 - QD2 LEU 71 3.19 +/- 0.05 97.949% * 99.3538% (1.00 10.00 5.44 136.69) = 99.999% kept HB VAL 41 - QD2 LEU 71 7.09 +/- 0.86 1.312% * 0.0339% (0.34 1.00 0.02 4.00) = 0.000% HB3 GLN 17 - QD2 LEU 71 8.39 +/- 1.23 0.454% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QD2 LEU 71 10.24 +/- 0.58 0.097% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 71 10.02 +/- 0.82 0.126% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% T HG12 ILE 103 - QD2 LEU 71 12.68 +/- 0.64 0.026% * 0.2212% (0.22 10.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD2 LEU 71 12.41 +/- 0.91 0.032% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 71 17.77 +/- 0.83 0.003% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 815 (1.20, 0.96, 23.45 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 136.7: * O T HB3 LEU 71 - QD2 LEU 71 2.44 +/- 0.16 99.990% * 99.2790% (1.00 10.00 4.44 136.69) = 100.000% kept QG2 THR 94 - QD2 LEU 71 12.21 +/- 0.29 0.007% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD2 LEU 71 21.23 +/- 0.43 0.000% * 0.4451% (0.45 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD2 LEU 71 15.32 +/- 0.36 0.002% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD2 LEU 71 19.51 +/- 1.29 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD2 LEU 71 20.39 +/- 0.70 0.000% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.03 A, kept. Peak 816 (0.86, 0.96, 23.45 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.08, residual support = 136.7: * O T QD1 LEU 71 - QD2 LEU 71 2.03 +/- 0.06 99.597% * 99.6081% (1.00 10.00 4.08 136.69) = 100.000% kept QG1 VAL 70 - QD2 LEU 71 5.87 +/- 0.50 0.261% * 0.0919% (0.92 1.00 0.02 32.60) = 0.000% QG1 VAL 18 - QD2 LEU 71 6.50 +/- 0.69 0.118% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 71 8.92 +/- 1.13 0.018% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 71 11.06 +/- 1.12 0.005% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 71 12.89 +/- 0.30 0.002% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 817 (0.96, 0.96, 23.45 ppm): 1 diagonal assignment: * QD2 LEU 71 - QD2 LEU 71 (1.00) kept Peak 818 (5.27, 5.27, 56.60 ppm): 1 diagonal assignment: * HA PHE 72 - HA PHE 72 (0.58) kept Peak 819 (2.83, 5.27, 56.60 ppm): 3 chemical-shift based assignments, quality = 0.638, support = 4.07, residual support = 85.9: * O T HB2 PHE 72 - HA PHE 72 2.84 +/- 0.26 98.563% * 99.8683% (0.64 10.00 4.07 85.92) = 99.999% kept HA ALA 64 - HA PHE 72 5.88 +/- 0.28 1.413% * 0.0868% (0.55 1.00 0.02 42.25) = 0.001% HB3 ASN 69 - HA PHE 72 11.61 +/- 0.35 0.024% * 0.0449% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 820 (2.28, 5.27, 56.60 ppm): 8 chemical-shift based assignments, quality = 0.663, support = 4.61, residual support = 85.9: * O T HB3 PHE 72 - HA PHE 72 2.79 +/- 0.26 97.488% * 99.4196% (0.66 10.00 4.61 85.92) = 99.997% kept HB2 ASP- 44 - HA PHE 72 5.44 +/- 0.48 2.199% * 0.1084% (0.72 1.00 0.02 0.02) = 0.002% QG GLU- 15 - HA PHE 72 9.02 +/- 1.85 0.221% * 0.1136% (0.76 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA PHE 72 10.07 +/- 0.60 0.053% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA PHE 72 11.89 +/- 1.14 0.022% * 0.1058% (0.71 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA PHE 72 16.15 +/- 0.67 0.003% * 0.0918% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA PHE 72 13.06 +/- 0.66 0.011% * 0.0177% (0.12 1.00 0.02 0.02) = 0.000% QB MET 11 - HA PHE 72 18.68 +/- 2.46 0.002% * 0.0918% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 821 (5.27, 2.83, 40.30 ppm): 1 chemical-shift based assignment, quality = 0.638, support = 4.07, residual support = 85.9: * O T HA PHE 72 - HB2 PHE 72 2.84 +/- 0.26 100.000% *100.0000% (0.64 10.00 4.07 85.92) = 100.000% kept Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 822 (2.83, 2.83, 40.30 ppm): 1 diagonal assignment: * HB2 PHE 72 - HB2 PHE 72 (0.70) kept Peak 823 (2.28, 2.83, 40.30 ppm): 8 chemical-shift based assignments, quality = 0.725, support = 4.21, residual support = 85.9: * O T HB3 PHE 72 - HB2 PHE 72 1.75 +/- 0.00 99.899% * 99.4196% (0.72 10.00 4.21 85.92) = 100.000% kept HB2 ASP- 44 - HB2 PHE 72 6.17 +/- 0.84 0.072% * 0.1084% (0.79 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB2 PHE 72 8.02 +/- 1.66 0.022% * 0.1136% (0.83 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB2 PHE 72 10.59 +/- 1.20 0.003% * 0.1058% (0.77 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 PHE 72 10.28 +/- 0.73 0.003% * 0.0514% (0.37 1.00 0.02 0.02) = 0.000% QB MET 11 - HB2 PHE 72 17.73 +/- 2.12 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 PHE 72 17.63 +/- 0.99 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 PHE 72 14.39 +/- 0.70 0.000% * 0.0177% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 824 (5.27, 2.28, 40.30 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 4.61, residual support = 85.9: * O T HA PHE 72 - HB3 PHE 72 2.79 +/- 0.26 100.000% *100.0000% (0.66 10.00 4.61 85.92) = 100.000% kept Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 825 (2.83, 2.28, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.725, support = 4.21, residual support = 85.9: * O T HB2 PHE 72 - HB3 PHE 72 1.75 +/- 0.00 99.389% * 99.8683% (0.72 10.00 4.21 85.92) = 99.999% kept HA ALA 64 - HB3 PHE 72 4.30 +/- 0.53 0.609% * 0.0868% (0.63 1.00 0.02 42.25) = 0.001% HB3 ASN 69 - HB3 PHE 72 11.40 +/- 0.87 0.001% * 0.0449% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 826 (2.28, 2.28, 40.30 ppm): 1 diagonal assignment: * HB3 PHE 72 - HB3 PHE 72 (0.75) kept Peak 827 (5.57, 5.57, 52.40 ppm): 1 diagonal assignment: * HA LEU 73 - HA LEU 73 (1.00) kept Peak 828 (1.70, 5.57, 52.40 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 166.1: * O T HB2 LEU 73 - HA LEU 73 2.88 +/- 0.10 99.960% * 99.4108% (1.00 10.00 5.00 166.09) = 100.000% kept QG1 ILE 56 - HA LEU 73 12.44 +/- 0.64 0.017% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA LEU 73 15.53 +/- 0.54 0.004% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HA LEU 73 15.75 +/- 0.63 0.004% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 73 15.20 +/- 0.98 0.005% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 73 16.63 +/- 0.96 0.003% * 0.0959% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA LEU 73 16.01 +/- 0.72 0.004% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LEU 73 19.16 +/- 0.98 0.001% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 73 18.74 +/- 0.80 0.001% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 73 22.74 +/- 0.48 0.000% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 829 (1.38, 5.57, 52.40 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 166.1: * O T HB3 LEU 73 - HA LEU 73 2.25 +/- 0.05 98.615% * 99.1728% (1.00 10.00 5.00 166.09) = 100.000% kept HB3 LYS+ 74 - HA LEU 73 4.76 +/- 0.32 1.245% * 0.0174% (0.18 1.00 0.02 40.72) = 0.000% HB VAL 42 - HA LEU 73 7.18 +/- 0.52 0.108% * 0.0983% (0.99 1.00 0.02 2.41) = 0.000% HG3 LYS+ 65 - HA LEU 73 11.50 +/- 1.09 0.006% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LEU 73 11.77 +/- 0.83 0.005% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LEU 73 11.63 +/- 0.39 0.005% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 73 14.19 +/- 1.73 0.002% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 73 12.20 +/- 0.32 0.004% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 73 12.12 +/- 0.67 0.004% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 73 13.30 +/- 0.95 0.003% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 73 16.48 +/- 0.35 0.001% * 0.0915% (0.92 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LEU 73 20.26 +/- 1.14 0.000% * 0.0990% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LEU 73 20.77 +/- 0.62 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 73 18.45 +/- 0.92 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LEU 73 18.70 +/- 1.89 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 830 (0.58, 5.57, 52.40 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 166.1: * T QD1 LEU 73 - HA LEU 73 3.98 +/- 0.13 97.117% * 98.2281% (1.00 10.00 5.00 166.09) = 99.989% kept T QD1 LEU 63 - HA LEU 73 8.80 +/- 0.67 0.962% * 0.9823% (1.00 10.00 0.02 0.02) = 0.010% QD2 LEU 80 - HA LEU 73 8.80 +/- 0.82 1.007% * 0.0787% (0.80 1.00 0.02 0.02) = 0.001% T QD1 LEU 104 - HA LEU 73 13.97 +/- 0.69 0.055% * 0.5561% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 73 10.19 +/- 0.53 0.380% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 73 12.75 +/- 0.73 0.099% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 73 10.14 +/- 0.59 0.380% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.17 A, kept. Peak 831 (0.78, 5.57, 52.40 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 166.1: * T QD2 LEU 73 - HA LEU 73 2.75 +/- 0.62 99.115% * 99.4036% (1.00 10.00 6.21 166.09) = 100.000% kept QG1 VAL 43 - HA LEU 73 6.83 +/- 0.60 0.736% * 0.0276% (0.28 1.00 0.02 8.25) = 0.000% HG LEU 31 - HA LEU 73 9.98 +/- 0.69 0.067% * 0.0959% (0.97 1.00 0.02 1.30) = 0.000% QG1 VAL 41 - HA LEU 73 10.07 +/- 0.39 0.066% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA LEU 73 12.87 +/- 0.52 0.014% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LEU 73 19.28 +/- 1.03 0.001% * 0.3391% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.25 A, kept. Peak 832 (5.57, 1.70, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 166.1: * O T HA LEU 73 - HB2 LEU 73 2.88 +/- 0.10 100.000% *100.0000% (1.00 10.00 5.00 166.09) = 100.000% kept Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 833 (1.70, 1.70, 46.21 ppm): 1 diagonal assignment: * HB2 LEU 73 - HB2 LEU 73 (1.00) kept Peak 834 (1.38, 1.70, 46.21 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 166.1: * O T HB3 LEU 73 - HB2 LEU 73 1.75 +/- 0.00 99.864% * 95.5463% (1.00 10.00 5.00 166.09) = 100.000% kept HB VAL 42 - HB2 LEU 73 7.24 +/- 0.61 0.024% * 0.0947% (0.99 1.00 0.02 2.41) = 0.000% HB3 LYS+ 74 - HB2 LEU 73 5.60 +/- 0.32 0.101% * 0.0167% (0.18 1.00 0.02 40.72) = 0.000% T HG3 LYS+ 33 - HB2 LEU 73 11.34 +/- 0.95 0.002% * 0.9221% (0.97 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB2 LEU 73 14.15 +/- 1.05 0.000% * 0.9470% (0.99 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB2 LEU 73 15.11 +/- 0.56 0.000% * 0.8820% (0.92 10.00 0.02 0.02) = 0.000% T HB3 PRO 93 - HB2 LEU 73 13.22 +/- 0.88 0.001% * 0.3586% (0.38 10.00 0.02 0.02) = 0.000% QB LEU 98 - HB2 LEU 73 10.14 +/- 0.67 0.003% * 0.0359% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 LEU 73 10.38 +/- 0.29 0.002% * 0.0326% (0.34 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 LEU 73 18.56 +/- 1.13 0.000% * 0.9533% (1.00 10.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LEU 73 10.38 +/- 0.93 0.003% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB2 LEU 73 15.47 +/- 2.12 0.000% * 0.0618% (0.65 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 LEU 73 21.43 +/- 0.56 0.000% * 0.0937% (0.98 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 LEU 73 18.58 +/- 2.02 0.000% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LEU 73 19.29 +/- 0.99 0.000% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 835 (0.58, 1.70, 46.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 166.1: * O T QD1 LEU 73 - HB2 LEU 73 2.32 +/- 0.11 99.699% * 98.2281% (1.00 10.00 5.00 166.09) = 100.000% kept T QD1 LEU 63 - HB2 LEU 73 9.56 +/- 0.72 0.023% * 0.9823% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 73 6.95 +/- 0.83 0.182% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 73 13.47 +/- 0.87 0.003% * 0.5561% (0.57 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 73 7.82 +/- 0.57 0.081% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 73 11.10 +/- 0.46 0.009% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 73 13.43 +/- 0.74 0.003% * 0.0820% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 836 (0.78, 1.70, 46.21 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 166.1: * O T QD2 LEU 73 - HB2 LEU 73 2.83 +/- 0.33 91.116% * 98.6124% (1.00 10.00 6.21 166.09) = 99.997% kept QG1 VAL 43 - HB2 LEU 73 5.06 +/- 0.86 8.304% * 0.0274% (0.28 1.00 0.02 8.25) = 0.003% HG LEU 31 - HB2 LEU 73 7.72 +/- 0.85 0.441% * 0.0952% (0.97 1.00 0.02 1.30) = 0.000% T QD1 ILE 56 - HB2 LEU 73 13.35 +/- 0.52 0.010% * 0.8844% (0.90 10.00 0.02 0.02) = 0.000% QG1 VAL 41 - HB2 LEU 73 9.02 +/- 0.68 0.128% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB2 LEU 73 19.12 +/- 1.11 0.001% * 0.3364% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 837 (5.57, 1.38, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 166.1: * O T HA LEU 73 - HB3 LEU 73 2.25 +/- 0.05 100.000% *100.0000% (1.00 10.00 5.00 166.09) = 100.000% kept Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 838 (1.70, 1.38, 46.21 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 166.1: * O T HB2 LEU 73 - HB3 LEU 73 1.75 +/- 0.00 99.999% * 98.2609% (1.00 10.00 5.00 166.09) = 100.000% kept T QD LYS+ 102 - HB3 LEU 73 18.05 +/- 0.91 0.000% * 0.4040% (0.41 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 73 15.58 +/- 0.56 0.000% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 73 15.77 +/- 0.73 0.000% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 73 23.90 +/- 0.44 0.000% * 0.8812% (0.90 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - HB3 LEU 73 13.73 +/- 0.61 0.000% * 0.0303% (0.31 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 73 17.25 +/- 1.02 0.000% * 0.0948% (0.97 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 73 16.27 +/- 0.90 0.000% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 LEU 73 15.89 +/- 0.72 0.000% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LEU 73 20.60 +/- 1.04 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 839 (1.38, 1.38, 46.21 ppm): 1 diagonal assignment: * HB3 LEU 73 - HB3 LEU 73 (1.00) kept Peak 840 (0.58, 1.38, 46.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.99, residual support = 166.1: * O T QD1 LEU 73 - HB3 LEU 73 2.37 +/- 0.12 99.790% * 97.5376% (1.00 10.00 4.99 166.09) = 99.999% kept T QD2 LEU 80 - HB3 LEU 73 7.45 +/- 0.79 0.130% * 0.7810% (0.80 10.00 0.02 0.02) = 0.001% T QD1 LEU 63 - HB3 LEU 73 10.09 +/- 0.74 0.021% * 0.9754% (1.00 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 73 14.10 +/- 0.65 0.002% * 0.5522% (0.57 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 73 8.69 +/- 0.66 0.045% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 LEU 73 11.45 +/- 0.61 0.009% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 73 14.13 +/- 0.72 0.003% * 0.0815% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 841 (0.78, 1.38, 46.21 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 166.1: * O T QD2 LEU 73 - HB3 LEU 73 2.88 +/- 0.35 97.987% * 99.1570% (1.00 10.00 6.21 166.09) = 99.995% kept T QG1 VAL 43 - HB3 LEU 73 6.19 +/- 0.76 1.690% * 0.2757% (0.28 10.00 0.02 8.25) = 0.005% HG LEU 31 - HB3 LEU 73 8.22 +/- 0.62 0.219% * 0.0957% (0.97 1.00 0.02 1.30) = 0.000% QG1 VAL 41 - HB3 LEU 73 9.45 +/- 0.40 0.095% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LEU 73 14.15 +/- 0.55 0.008% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB3 LEU 73 20.06 +/- 0.99 0.001% * 0.3382% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.01 A, kept. Peak 842 (5.57, 0.58, 26.34 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 166.1: * T HA LEU 73 - QD1 LEU 73 3.98 +/- 0.13 98.961% * 98.7705% (1.00 10.00 5.00 166.09) = 99.990% kept T HA LEU 73 - QD1 LEU 63 8.80 +/- 0.67 0.983% * 0.9877% (1.00 10.00 0.02 0.02) = 0.010% T HA LEU 73 - QD1 LEU 104 13.97 +/- 0.69 0.056% * 0.2418% (0.24 10.00 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 843 (1.70, 0.58, 26.34 ppm): 30 chemical-shift based assignments, quality = 0.896, support = 4.62, residual support = 148.7: * O T HB2 LEU 73 - QD1 LEU 73 2.32 +/- 0.11 18.691% * 91.4836% (1.00 10.00 5.00 166.09) = 88.193% kept T HB3 LYS+ 99 - QD1 LEU 104 2.13 +/- 0.30 32.101% * 4.3944% (0.05 10.00 1.76 19.00) = 7.276% kept QD LYS+ 99 - QD1 LEU 104 1.98 +/- 0.39 49.033% * 1.7918% (0.23 1.00 1.73 19.00) = 4.531% kept T HB2 LEU 73 - QD1 LEU 63 9.56 +/- 0.72 0.004% * 0.9148% (1.00 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 63 6.01 +/- 0.46 0.074% * 0.0282% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 63 7.78 +/- 0.69 0.018% * 0.0592% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 104 6.84 +/- 0.90 0.043% * 0.0092% (0.10 1.00 0.02 0.29) = 0.000% QD LYS+ 106 - QD1 LEU 63 9.54 +/- 0.98 0.004% * 0.0865% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 63 9.69 +/- 0.80 0.004% * 0.0844% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 104 8.44 +/- 0.49 0.011% * 0.0212% (0.23 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 LEU 104 13.47 +/- 0.87 0.001% * 0.2239% (0.24 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 63 10.96 +/- 0.76 0.002% * 0.0555% (0.61 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 73 11.78 +/- 0.53 0.001% * 0.0844% (0.92 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 63 12.55 +/- 0.75 0.001% * 0.0883% (0.97 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 73 12.38 +/- 1.01 0.001% * 0.0865% (0.95 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 63 12.55 +/- 0.73 0.001% * 0.0820% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 63 10.28 +/- 0.93 0.003% * 0.0204% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 104 9.99 +/- 0.76 0.003% * 0.0145% (0.16 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 73 12.31 +/- 0.72 0.001% * 0.0282% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 73 11.76 +/- 0.68 0.001% * 0.0204% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 73 15.10 +/- 0.76 0.000% * 0.0883% (0.97 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 73 13.28 +/- 0.85 0.001% * 0.0376% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 73 14.69 +/- 0.86 0.000% * 0.0555% (0.61 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 63 14.02 +/- 0.81 0.000% * 0.0376% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 73 17.34 +/- 0.93 0.000% * 0.0592% (0.65 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 104 13.11 +/- 0.57 0.001% * 0.0069% (0.08 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 73 20.45 +/- 0.72 0.000% * 0.0820% (0.90 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 104 17.50 +/- 0.69 0.000% * 0.0201% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 104 18.43 +/- 0.95 0.000% * 0.0216% (0.24 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 104 18.30 +/- 0.70 0.000% * 0.0136% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 844 (1.38, 0.58, 26.34 ppm): 45 chemical-shift based assignments, quality = 1.0, support = 4.99, residual support = 166.1: * O T HB3 LEU 73 - QD1 LEU 73 2.37 +/- 0.12 93.998% * 96.9771% (1.00 10.00 4.99 166.09) = 99.997% kept HB VAL 42 - QD1 LEU 63 5.17 +/- 0.88 1.581% * 0.0961% (0.99 1.00 0.02 0.02) = 0.002% HB VAL 42 - QD1 LEU 73 6.21 +/- 0.27 0.323% * 0.0961% (0.99 1.00 0.02 2.41) = 0.000% HG3 LYS+ 33 - QD1 LEU 73 7.33 +/- 0.94 0.201% * 0.0936% (0.97 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - QD1 LEU 63 10.09 +/- 0.74 0.019% * 0.9698% (1.00 10.00 0.02 0.02) = 0.000% QB LEU 98 - QD1 LEU 104 5.38 +/- 0.55 1.011% * 0.0089% (0.09 1.00 0.02 6.20) = 0.000% HG3 LYS+ 102 - QD1 LEU 104 7.11 +/- 1.10 0.244% * 0.0237% (0.24 1.00 0.02 0.29) = 0.000% HD3 LYS+ 121 - QD1 LEU 104 6.29 +/- 1.86 1.367% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 63 8.71 +/- 0.72 0.051% * 0.0961% (0.99 1.00 0.02 1.45) = 0.000% QB LEU 98 - QD1 LEU 73 7.55 +/- 0.48 0.106% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 73 6.73 +/- 0.16 0.192% * 0.0170% (0.18 1.00 0.02 40.72) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 9.60 +/- 1.01 0.025% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 73 8.04 +/- 0.70 0.083% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 104 8.08 +/- 0.79 0.081% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 7.84 +/- 0.43 0.078% * 0.0219% (0.23 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 6.81 +/- 0.88 0.275% * 0.0059% (0.06 1.00 0.02 6.20) = 0.000% HB3 PRO 93 - QD1 LEU 63 9.01 +/- 0.80 0.038% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 63 8.05 +/- 1.04 0.081% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD1 LEU 63 9.20 +/- 0.81 0.033% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 63 10.63 +/- 0.62 0.012% * 0.0951% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 73 9.40 +/- 0.59 0.030% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 63 9.44 +/- 1.12 0.033% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 73 12.21 +/- 1.95 0.012% * 0.0627% (0.65 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - QD1 LEU 104 14.10 +/- 0.65 0.002% * 0.2374% (0.24 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 73 12.93 +/- 0.94 0.004% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 12.84 +/- 0.63 0.004% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 9.69 +/- 0.47 0.023% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 63 10.38 +/- 0.54 0.015% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 73 14.33 +/- 1.00 0.002% * 0.0968% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 63 14.29 +/- 1.00 0.002% * 0.0936% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 8.88 +/- 1.08 0.051% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 63 15.04 +/- 1.33 0.002% * 0.0968% (1.00 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 12.95 +/- 0.95 0.004% * 0.0364% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 12.60 +/- 0.72 0.005% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 104 12.91 +/- 0.98 0.004% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 63 16.42 +/- 1.26 0.001% * 0.0627% (0.65 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 73 19.59 +/- 0.58 0.000% * 0.0951% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 104 16.38 +/- 0.86 0.001% * 0.0235% (0.24 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 73 15.80 +/- 1.74 0.001% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 16.09 +/- 1.00 0.001% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 104 17.74 +/- 0.45 0.001% * 0.0233% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 14.94 +/- 0.63 0.002% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 16.13 +/- 0.86 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 104 18.73 +/- 2.20 0.001% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 104 16.90 +/- 0.76 0.001% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 845 (0.58, 0.58, 26.34 ppm): 3 diagonal assignments: * QD1 LEU 73 - QD1 LEU 73 (1.00) kept QD1 LEU 63 - QD1 LEU 63 (1.00) kept QD1 LEU 104 - QD1 LEU 104 (0.14) kept Peak 846 (0.78, 0.58, 26.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 166.1: * O T QD2 LEU 73 - QD1 LEU 73 1.99 +/- 0.06 91.806% * 96.6209% (1.00 10.00 6.21 166.09) = 99.995% kept QG1 VAL 43 - QD1 LEU 73 3.92 +/- 0.86 6.404% * 0.0269% (0.28 1.00 0.02 8.25) = 0.002% HG LEU 31 - QD1 LEU 73 4.54 +/- 0.45 0.804% * 0.0932% (0.97 1.00 0.02 1.30) = 0.001% T QD2 LEU 73 - QD1 LEU 63 7.10 +/- 1.11 0.075% * 0.9662% (1.00 10.00 0.02 0.02) = 0.001% T QG1 VAL 41 - QD1 LEU 73 6.25 +/- 0.42 0.104% * 0.4332% (0.45 10.00 0.02 0.02) = 0.001% T QG1 VAL 41 - QD1 LEU 104 5.37 +/- 0.53 0.311% * 0.1060% (0.11 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 104 5.83 +/- 0.72 0.215% * 0.0807% (0.08 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 63 6.01 +/- 0.65 0.158% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 63 8.54 +/- 0.92 0.026% * 0.3296% (0.34 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 8.89 +/- 0.72 0.013% * 0.4332% (0.45 10.00 0.02 0.02) = 0.000% T QD2 LEU 73 - QD1 LEU 104 9.98 +/- 0.80 0.007% * 0.2365% (0.24 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 7.31 +/- 0.75 0.045% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 8.04 +/- 0.69 0.026% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 63 12.97 +/- 1.08 0.001% * 0.0932% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 73 12.63 +/- 0.34 0.001% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 73 16.15 +/- 0.90 0.000% * 0.3296% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 104 11.88 +/- 1.03 0.003% * 0.0228% (0.24 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 104 12.73 +/- 0.53 0.001% * 0.0212% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 847 (5.57, 0.78, 24.39 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 166.1: * T HA LEU 73 - QD2 LEU 73 2.75 +/- 0.62 99.999% * 99.6602% (1.00 10.00 6.21 166.09) = 100.000% kept T HA LEU 73 - HG3 LYS+ 121 19.28 +/- 1.03 0.001% * 0.3398% (0.34 10.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.15 A, kept. Peak 848 (1.70, 0.78, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 166.1: * O T HB2 LEU 73 - QD2 LEU 73 2.83 +/- 0.33 99.091% * 98.3218% (1.00 10.00 6.21 166.09) = 99.999% kept T HB2 LEU 123 - HG3 LYS+ 121 8.28 +/- 0.81 0.270% * 0.2169% (0.22 10.00 0.02 2.36) = 0.001% T QG1 ILE 56 - QD2 LEU 73 10.79 +/- 1.19 0.034% * 0.3035% (0.31 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 121 8.44 +/- 0.90 0.229% * 0.0310% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 121 9.38 +/- 1.26 0.125% * 0.0317% (0.32 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 73 11.08 +/- 0.78 0.029% * 0.0908% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 73 11.90 +/- 1.55 0.019% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 121 13.16 +/- 0.64 0.012% * 0.1035% (0.11 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 121 9.55 +/- 0.99 0.106% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD2 LEU 73 11.17 +/- 1.05 0.028% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 73 14.36 +/- 1.29 0.006% * 0.0949% (0.97 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 13.57 +/- 1.38 0.009% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 121 19.12 +/- 1.11 0.002% * 0.3353% (0.34 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 13.51 +/- 1.00 0.009% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 15.27 +/- 1.19 0.005% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 12.79 +/- 1.14 0.018% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG3 LYS+ 121 15.75 +/- 1.12 0.004% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 73 18.97 +/- 1.41 0.001% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 121 20.14 +/- 1.15 0.001% * 0.0324% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 19.70 +/- 0.68 0.001% * 0.0203% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 849 (1.38, 0.78, 24.39 ppm): 30 chemical-shift based assignments, quality = 0.914, support = 6.15, residual support = 177.5: * O T HB3 LEU 73 - QD2 LEU 73 2.88 +/- 0.35 34.936% * 87.5307% (1.00 10.00 6.21 166.09) = 90.965% kept O T HD3 LYS+ 121 - HG3 LYS+ 121 2.56 +/- 0.29 60.341% * 4.6054% (0.05 10.00 5.98 319.58) = 8.267% kept HB VAL 42 - QD2 LEU 73 4.44 +/- 0.84 3.936% * 6.5561% (0.99 1.00 1.51 2.41) = 0.768% HG3 LYS+ 33 - QD2 LEU 73 8.12 +/- 0.85 0.068% * 0.0845% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD2 LEU 73 6.12 +/- 0.22 0.313% * 0.0153% (0.18 1.00 0.02 40.72) = 0.000% QB LEU 98 - QD2 LEU 73 7.62 +/- 0.95 0.121% * 0.0329% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD2 LEU 73 8.02 +/- 1.42 0.131% * 0.0218% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 73 10.75 +/- 1.04 0.012% * 0.0868% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 121 9.18 +/- 0.66 0.031% * 0.0276% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 73 10.07 +/- 1.09 0.022% * 0.0299% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 73 12.23 +/- 1.48 0.007% * 0.0808% (0.92 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - QD2 LEU 73 14.28 +/- 1.83 0.004% * 0.1351% (0.15 10.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 73 12.13 +/- 1.84 0.007% * 0.0566% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 73 11.73 +/- 1.48 0.010% * 0.0329% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 73 14.56 +/- 1.45 0.002% * 0.0873% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 42 - HG3 LYS+ 121 12.53 +/- 1.12 0.006% * 0.0296% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 121 9.41 +/- 0.80 0.027% * 0.0052% (0.06 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 121 11.08 +/- 0.61 0.010% * 0.0112% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 121 13.80 +/- 1.44 0.004% * 0.0298% (0.34 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - HG3 LYS+ 121 20.06 +/- 0.99 0.000% * 0.2985% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 73 17.74 +/- 1.06 0.001% * 0.0858% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 121 12.27 +/- 1.11 0.006% * 0.0074% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 73 14.53 +/- 1.01 0.002% * 0.0153% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG3 LYS+ 121 16.16 +/- 0.67 0.001% * 0.0293% (0.33 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 121 19.58 +/- 1.23 0.000% * 0.0296% (0.34 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 121 17.41 +/- 0.83 0.001% * 0.0112% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 121 21.31 +/- 1.43 0.000% * 0.0288% (0.33 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 121 18.92 +/- 0.72 0.000% * 0.0102% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 121 25.81 +/- 2.27 0.000% * 0.0193% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG3 LYS+ 121 21.73 +/- 1.12 0.000% * 0.0052% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 850 (0.58, 0.78, 24.39 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 166.1: * O T QD1 LEU 73 - QD2 LEU 73 1.99 +/- 0.06 99.488% * 97.3141% (1.00 10.00 6.21 166.09) = 99.998% kept T QD1 LEU 63 - QD2 LEU 73 7.10 +/- 1.11 0.085% * 0.9731% (1.00 10.00 0.02 0.02) = 0.001% T QD1 LEU 104 - HG3 LYS+ 121 5.83 +/- 0.72 0.227% * 0.1879% (0.19 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - HG3 LYS+ 121 8.54 +/- 0.92 0.027% * 0.3318% (0.34 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 73 7.42 +/- 0.83 0.055% * 0.0779% (0.80 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QD2 LEU 73 9.98 +/- 0.80 0.007% * 0.5509% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 73 8.07 +/- 0.88 0.030% * 0.0551% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 73 7.80 +/- 0.96 0.039% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG3 LYS+ 121 7.98 +/- 0.76 0.030% * 0.0188% (0.19 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 73 10.83 +/- 1.14 0.005% * 0.0813% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HG3 LYS+ 121 10.21 +/- 0.99 0.007% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG3 LYS+ 121 16.15 +/- 0.90 0.000% * 0.3318% (0.34 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 LYS+ 121 20.70 +/- 0.86 0.000% * 0.0266% (0.27 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 121 18.93 +/- 0.92 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 851 (0.78, 0.78, 24.39 ppm): 2 diagonal assignments: * QD2 LEU 73 - QD2 LEU 73 (1.00) kept HG3 LYS+ 121 - HG3 LYS+ 121 (0.12) kept Peak 852 (4.94, 4.94, 55.14 ppm): 1 diagonal assignment: * HA LYS+ 74 - HA LYS+ 74 (0.64) kept Peak 853 (1.48, 4.94, 55.14 ppm): 10 chemical-shift based assignments, quality = 0.641, support = 6.31, residual support = 178.3: * O T HB2 LYS+ 74 - HA LYS+ 74 2.62 +/- 0.11 99.866% * 99.4757% (0.64 10.00 6.31 178.27) = 100.000% kept QG2 THR 26 - HA LYS+ 74 8.49 +/- 0.46 0.096% * 0.0654% (0.42 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LYS+ 74 12.40 +/- 0.95 0.010% * 0.0557% (0.36 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 74 14.23 +/- 0.94 0.004% * 0.1114% (0.72 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 74 14.19 +/- 1.40 0.005% * 0.0853% (0.55 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 74 12.86 +/- 0.81 0.008% * 0.0218% (0.14 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 74 16.57 +/- 0.47 0.002% * 0.0853% (0.55 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 74 14.96 +/- 0.87 0.003% * 0.0310% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 74 14.31 +/- 1.25 0.004% * 0.0218% (0.14 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LYS+ 74 17.60 +/- 1.34 0.001% * 0.0466% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.02 A, kept. Peak 854 (1.24, 4.94, 55.14 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 6.28, residual support = 178.3: * O T HG2 LYS+ 74 - HA LYS+ 74 2.67 +/- 0.31 99.588% * 99.1206% (0.80 10.00 6.28 178.27) = 100.000% kept HG13 ILE 19 - HA LYS+ 74 9.13 +/- 0.12 0.079% * 0.0915% (0.74 1.00 0.02 8.47) = 0.000% QG2 ILE 56 - HA LYS+ 74 7.68 +/- 0.91 0.252% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 74 10.44 +/- 0.85 0.034% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 74 11.42 +/- 0.39 0.019% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HA LYS+ 74 12.45 +/- 0.51 0.014% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 74 12.43 +/- 0.54 0.012% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HA LYS+ 74 17.76 +/- 0.51 0.001% * 0.3720% (0.30 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 74 18.38 +/- 0.92 0.001% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA LYS+ 74 22.18 +/- 0.50 0.000% * 0.0338% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.04 A, kept. Peak 855 (0.98, 4.94, 55.14 ppm): 8 chemical-shift based assignments, quality = 0.786, support = 5.56, residual support = 174.3: * O T HG3 LYS+ 74 - HA LYS+ 74 3.56 +/- 0.20 73.850% * 92.2592% (0.80 10.00 5.57 178.27) = 97.309% kept HB VAL 75 - HA LYS+ 74 4.29 +/- 0.19 25.691% * 7.3322% (0.25 1.00 5.15 32.18) = 2.690% kept QD2 LEU 71 - HA LYS+ 74 9.37 +/- 0.37 0.229% * 0.0634% (0.55 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA LYS+ 74 11.41 +/- 0.78 0.080% * 0.0852% (0.74 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA LYS+ 74 12.03 +/- 0.57 0.052% * 0.0827% (0.72 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA LYS+ 74 13.55 +/- 0.48 0.025% * 0.0904% (0.78 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA LYS+ 74 12.76 +/- 0.63 0.038% * 0.0522% (0.45 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA LYS+ 74 12.95 +/- 0.72 0.035% * 0.0346% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.42 A, kept. Peak 856 (1.64, 4.94, 55.14 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 5.57, residual support = 178.3: * T HD2 LYS+ 74 - HA LYS+ 74 2.35 +/- 0.69 99.730% * 99.2156% (0.80 10.00 5.57 178.27) = 100.000% kept QB ALA 57 - HA LYS+ 74 8.01 +/- 0.59 0.185% * 0.0861% (0.69 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 74 10.02 +/- 0.57 0.063% * 0.0483% (0.39 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA LYS+ 74 12.71 +/- 0.77 0.012% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA LYS+ 74 13.78 +/- 1.15 0.006% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 74 20.57 +/- 0.36 0.001% * 0.3384% (0.27 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 74 17.60 +/- 0.43 0.002% * 0.0602% (0.49 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LYS+ 74 20.20 +/- 0.51 0.001% * 0.0829% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 74 20.22 +/- 1.01 0.001% * 0.0562% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.10 A, kept. Peak 857 (2.80, 4.94, 55.14 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 4.93, residual support = 178.3: * T QE LYS+ 74 - HA LYS+ 74 3.05 +/- 0.54 98.561% * 99.7560% (0.80 10.00 4.93 178.27) = 99.999% kept HB2 PHE 72 - HA LYS+ 74 7.17 +/- 0.64 1.187% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% QB CYS 50 - HA LYS+ 74 9.28 +/- 0.97 0.203% * 0.0995% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 74 11.69 +/- 0.27 0.046% * 0.0374% (0.30 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HA LYS+ 74 18.11 +/- 0.41 0.003% * 0.0762% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 7 structures by 0.43 A, kept. Peak 858 (4.94, 1.48, 36.69 ppm): 3 chemical-shift based assignments, quality = 0.641, support = 6.31, residual support = 178.3: * O T HA LYS+ 74 - HB2 LYS+ 74 2.62 +/- 0.11 99.979% * 99.8966% (0.64 10.00 6.31 178.27) = 100.000% kept HA THR 94 - HB2 LYS+ 74 11.91 +/- 0.62 0.012% * 0.0757% (0.49 1.00 0.02 0.02) = 0.000% HA MET 92 - HB2 LYS+ 74 13.16 +/- 1.22 0.009% * 0.0278% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 859 (1.48, 1.48, 36.69 ppm): 1 diagonal assignment: * HB2 LYS+ 74 - HB2 LYS+ 74 (0.64) kept Peak 860 (1.24, 1.48, 36.69 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.85, residual support = 178.3: * O T HG2 LYS+ 74 - HB2 LYS+ 74 2.99 +/- 0.15 99.257% * 99.1206% (0.80 10.00 5.85 178.27) = 100.000% kept HG13 ILE 19 - HB2 LYS+ 74 7.82 +/- 0.63 0.367% * 0.0915% (0.74 1.00 0.02 8.47) = 0.000% QG2 ILE 56 - HB2 LYS+ 74 8.31 +/- 1.02 0.286% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 74 11.13 +/- 1.08 0.048% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HB2 LYS+ 74 12.89 +/- 0.65 0.017% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 74 13.90 +/- 0.81 0.011% * 0.0601% (0.49 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB2 LYS+ 74 19.04 +/- 0.76 0.002% * 0.3720% (0.30 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 74 13.84 +/- 0.51 0.011% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 74 19.87 +/- 1.09 0.001% * 0.0989% (0.80 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB2 LYS+ 74 23.19 +/- 0.65 0.000% * 0.0338% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.11 A, kept. Peak 861 (0.98, 1.48, 36.69 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 178.3: * O T HG3 LYS+ 74 - HB2 LYS+ 74 2.62 +/- 0.18 99.328% * 97.9320% (0.80 10.00 5.27 178.27) = 100.000% kept T QD1 LEU 67 - HB2 LYS+ 74 11.63 +/- 1.20 0.022% * 0.9040% (0.74 10.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LYS+ 74 6.46 +/- 0.42 0.584% * 0.0302% (0.25 1.00 0.02 32.18) = 0.000% T QD2 LEU 40 - HB2 LYS+ 74 13.29 +/- 0.69 0.006% * 0.8783% (0.72 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 LYS+ 74 9.54 +/- 0.52 0.048% * 0.0673% (0.55 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LYS+ 74 15.48 +/- 0.56 0.003% * 0.0960% (0.78 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 74 13.43 +/- 0.93 0.007% * 0.0368% (0.30 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LYS+ 74 14.77 +/- 0.66 0.003% * 0.0554% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 862 (1.64, 1.48, 36.69 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 178.3: * O T HD2 LYS+ 74 - HB2 LYS+ 74 2.53 +/- 0.39 99.734% * 97.4681% (0.80 10.00 5.27 178.27) = 100.000% kept QB ALA 57 - HB2 LYS+ 74 7.47 +/- 0.57 0.229% * 0.0845% (0.69 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 74 11.44 +/- 0.82 0.017% * 0.5518% (0.45 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 74 11.95 +/- 0.81 0.013% * 0.0474% (0.39 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HB2 LYS+ 74 18.98 +/- 0.66 0.001% * 0.5912% (0.49 10.00 0.02 0.02) = 0.000% QD LYS+ 33 - HB2 LYS+ 74 13.90 +/- 1.34 0.006% * 0.0552% (0.45 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 LYS+ 74 21.57 +/- 0.75 0.000% * 0.8141% (0.67 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 74 21.57 +/- 0.50 0.000% * 0.3325% (0.27 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 74 20.75 +/- 1.19 0.000% * 0.0552% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 863 (2.80, 1.48, 36.69 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 4.62, residual support = 178.3: * T QE LYS+ 74 - HB2 LYS+ 74 2.88 +/- 0.55 98.900% * 99.7560% (0.80 10.00 4.62 178.27) = 99.999% kept HB2 PHE 72 - HB2 LYS+ 74 7.10 +/- 0.93 0.837% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% QB CYS 50 - HB2 LYS+ 74 8.87 +/- 1.15 0.231% * 0.0995% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 74 12.05 +/- 0.66 0.029% * 0.0374% (0.30 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 LYS+ 74 18.24 +/- 0.73 0.002% * 0.0762% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 864 (4.94, 1.24, 25.23 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 6.28, residual support = 178.3: * O T HA LYS+ 74 - HG2 LYS+ 74 2.67 +/- 0.31 99.819% * 99.7790% (0.80 10.00 6.28 178.27) = 100.000% kept HA THR 94 - HG2 LYS+ 74 10.43 +/- 0.76 0.030% * 0.0756% (0.61 1.00 0.02 0.02) = 0.000% HA THR 94 - HG3 LYS+ 111 8.82 +/- 0.48 0.100% * 0.0081% (0.06 1.00 0.02 0.02) = 0.000% HA MET 92 - HG2 LYS+ 74 10.96 +/- 0.86 0.025% * 0.0277% (0.22 1.00 0.02 0.02) = 0.000% T HA LYS+ 74 - HG3 LYS+ 111 17.76 +/- 0.51 0.001% * 0.1066% (0.09 10.00 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 111 11.15 +/- 0.96 0.024% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 865 (1.48, 1.24, 25.23 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 5.85, residual support = 178.3: * O T HB2 LYS+ 74 - HG2 LYS+ 74 2.99 +/- 0.15 98.735% * 99.3145% (0.80 10.00 5.85 178.27) = 100.000% kept QG2 THR 26 - HG2 LYS+ 74 9.48 +/- 0.47 0.107% * 0.0653% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 111 7.86 +/- 0.93 0.697% * 0.0091% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 74 12.77 +/- 1.41 0.020% * 0.0556% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 111 7.73 +/- 0.65 0.364% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG2 LYS+ 74 14.51 +/- 1.53 0.010% * 0.0852% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 74 16.51 +/- 1.12 0.004% * 0.1112% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG2 LYS+ 74 13.32 +/- 0.98 0.015% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG2 LYS+ 74 17.48 +/- 0.81 0.003% * 0.0852% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 111 12.50 +/- 0.74 0.022% * 0.0091% (0.07 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG3 LYS+ 111 19.04 +/- 0.76 0.002% * 0.1061% (0.09 10.00 0.02 0.02) = 0.000% HG LEU 67 - HG2 LYS+ 74 16.57 +/- 1.33 0.004% * 0.0309% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG2 LYS+ 74 16.59 +/- 1.64 0.004% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG2 LYS+ 74 19.17 +/- 1.56 0.002% * 0.0465% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 111 14.70 +/- 1.33 0.008% * 0.0050% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 111 22.15 +/- 0.78 0.001% * 0.0119% (0.10 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 111 21.11 +/- 0.74 0.001% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 111 22.78 +/- 0.60 0.001% * 0.0070% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 111 22.41 +/- 2.44 0.001% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 111 20.91 +/- 0.56 0.001% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.23 A, kept. Peak 866 (1.24, 1.24, 25.23 ppm): 2 diagonal assignments: * HG2 LYS+ 74 - HG2 LYS+ 74 (1.00) kept HG3 LYS+ 111 - HG3 LYS+ 111 (0.04) kept Peak 867 (0.98, 1.24, 25.23 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 178.3: * O T HG3 LYS+ 74 - HG2 LYS+ 74 1.75 +/- 0.00 99.814% * 99.3075% (1.00 10.00 4.54 178.27) = 100.000% kept HB VAL 75 - HG2 LYS+ 74 5.26 +/- 0.70 0.179% * 0.0307% (0.31 1.00 0.02 32.18) = 0.000% QD2 LEU 71 - HG2 LYS+ 74 11.16 +/- 0.77 0.002% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HG2 LYS+ 74 12.85 +/- 1.15 0.001% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG2 LYS+ 74 13.96 +/- 0.66 0.000% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG2 LYS+ 74 15.15 +/- 0.77 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG2 LYS+ 74 14.37 +/- 0.80 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 LYS+ 74 13.78 +/- 0.87 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG3 LYS+ 111 18.20 +/- 0.68 0.000% * 0.1061% (0.11 10.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 LYS+ 111 11.73 +/- 0.66 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG3 LYS+ 111 14.08 +/- 0.47 0.000% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% T QD2 LEU 71 - HG3 LYS+ 111 21.23 +/- 0.43 0.000% * 0.0729% (0.07 10.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG3 LYS+ 111 15.03 +/- 1.05 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HG3 LYS+ 111 17.26 +/- 2.19 0.000% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG3 LYS+ 111 17.20 +/- 0.51 0.000% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG3 LYS+ 111 17.50 +/- 0.62 0.000% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 868 (1.64, 1.24, 25.23 ppm): 18 chemical-shift based assignments, quality = 0.943, support = 4.59, residual support = 186.9: * O T HD2 LYS+ 74 - HG2 LYS+ 74 2.78 +/- 0.19 56.976% * 89.4618% (1.00 10.00 4.54 178.27) = 93.729% kept O T HD3 LYS+ 111 - HG3 LYS+ 111 2.92 +/- 0.09 42.699% * 7.9861% (0.09 10.00 5.40 315.20) = 6.270% kept QB ALA 57 - HG2 LYS+ 74 6.99 +/- 0.77 0.280% * 0.0776% (0.87 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 12.91 +/- 1.24 0.007% * 0.5065% (0.57 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 15.59 +/- 1.15 0.002% * 0.5065% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 11.02 +/- 0.81 0.017% * 0.0435% (0.49 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 20.23 +/- 0.82 0.000% * 0.7472% (0.84 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 16.75 +/- 0.70 0.001% * 0.0956% (0.11 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 111 11.48 +/- 0.56 0.012% * 0.0083% (0.09 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 22.72 +/- 0.65 0.000% * 0.3052% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 19.14 +/- 0.96 0.001% * 0.0543% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.33 +/- 1.04 0.000% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 14.62 +/- 0.63 0.003% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 21.53 +/- 1.26 0.000% * 0.0506% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 27.16 +/- 1.22 0.000% * 0.0541% (0.06 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 19.29 +/- 1.03 0.001% * 0.0054% (0.06 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 28.37 +/- 0.64 0.000% * 0.0326% (0.04 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.26 +/- 0.81 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 869 (2.80, 1.24, 25.23 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 178.3: * O T QE LYS+ 74 - HG2 LYS+ 74 2.86 +/- 0.60 98.919% * 99.6238% (1.00 10.00 4.54 178.27) = 99.999% kept QB CYS 50 - HG2 LYS+ 74 7.35 +/- 0.91 0.702% * 0.0994% (1.00 1.00 0.02 0.02) = 0.001% HB2 PHE 72 - HG2 LYS+ 74 8.89 +/- 0.91 0.258% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG2 LYS+ 74 10.14 +/- 1.10 0.096% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% T QE LYS+ 74 - HG3 LYS+ 111 14.50 +/- 1.00 0.008% * 0.1065% (0.11 10.00 0.02 0.02) = 0.000% QB CYS 50 - HG3 LYS+ 111 14.06 +/- 0.88 0.012% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG2 LYS+ 74 20.07 +/- 1.03 0.001% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HG3 LYS+ 111 20.12 +/- 0.93 0.001% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 111 20.76 +/- 0.85 0.001% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 111 27.35 +/- 0.73 0.000% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 870 (4.94, 0.98, 25.23 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.57, residual support = 178.3: * O T HA LYS+ 74 - HG3 LYS+ 74 3.56 +/- 0.20 99.813% * 99.8966% (0.80 10.00 5.57 178.27) = 100.000% kept HA THR 94 - HG3 LYS+ 74 11.46 +/- 0.55 0.097% * 0.0757% (0.61 1.00 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 74 11.83 +/- 0.89 0.090% * 0.0278% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 871 (1.48, 0.98, 25.23 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 178.3: * O T HB2 LYS+ 74 - HG3 LYS+ 74 2.62 +/- 0.18 99.921% * 98.5261% (0.80 10.00 5.27 178.27) = 100.000% kept T HG LEU 115 - HG3 LYS+ 74 14.69 +/- 1.40 0.005% * 0.8452% (0.69 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 74 9.82 +/- 0.42 0.040% * 0.0647% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 74 11.77 +/- 1.32 0.021% * 0.0552% (0.45 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HG3 LYS+ 74 17.08 +/- 1.27 0.002% * 0.2155% (0.18 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 74 16.88 +/- 1.32 0.002% * 0.1103% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 74 13.65 +/- 0.94 0.006% * 0.0215% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 74 17.57 +/- 0.73 0.001% * 0.0845% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 74 16.26 +/- 1.22 0.002% * 0.0307% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 74 19.66 +/- 1.29 0.001% * 0.0462% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 872 (1.24, 0.98, 25.23 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 178.3: * O T HG2 LYS+ 74 - HG3 LYS+ 74 1.75 +/- 0.00 99.972% * 99.1206% (1.00 10.00 4.54 178.27) = 100.000% kept QG2 ILE 56 - HG3 LYS+ 74 7.50 +/- 0.97 0.022% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 LYS+ 74 9.53 +/- 0.57 0.004% * 0.0915% (0.92 1.00 0.02 8.47) = 0.000% HG LEU 71 - HG3 LYS+ 74 13.09 +/- 1.02 0.001% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 91 - HG3 LYS+ 74 13.06 +/- 0.67 0.001% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 LYS+ 74 18.20 +/- 0.68 0.000% * 0.3720% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HG3 LYS+ 74 14.44 +/- 0.90 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 74 13.81 +/- 0.55 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 LYS+ 74 21.40 +/- 1.10 0.000% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG3 LYS+ 74 25.05 +/- 0.78 0.000% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 873 (0.98, 0.98, 25.23 ppm): 1 diagonal assignment: * HG3 LYS+ 74 - HG3 LYS+ 74 (1.00) kept Peak 874 (1.64, 0.98, 25.23 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 178.3: * O T HD2 LYS+ 74 - HG3 LYS+ 74 2.92 +/- 0.11 98.775% * 99.2156% (1.00 10.00 4.00 178.27) = 99.999% kept QB ALA 57 - HG3 LYS+ 74 6.43 +/- 0.73 1.170% * 0.0861% (0.87 1.00 0.02 0.02) = 0.001% QD LYS+ 65 - HG3 LYS+ 74 11.92 +/- 1.19 0.028% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 74 12.41 +/- 0.86 0.019% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HG3 LYS+ 74 15.72 +/- 1.35 0.005% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 74 23.18 +/- 0.80 0.000% * 0.3384% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 74 19.60 +/- 0.75 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 74 20.83 +/- 0.70 0.001% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 74 21.45 +/- 1.29 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 875 (2.80, 0.98, 25.23 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 178.3: * O T QE LYS+ 74 - HG3 LYS+ 74 2.66 +/- 0.48 98.989% * 99.7560% (1.00 10.00 4.00 178.27) = 99.999% kept QB CYS 50 - HG3 LYS+ 74 7.16 +/- 1.16 0.710% * 0.0995% (1.00 1.00 0.02 0.02) = 0.001% HB2 PHE 72 - HG3 LYS+ 74 8.67 +/- 1.10 0.258% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 74 10.82 +/- 1.10 0.042% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 74 19.93 +/- 1.03 0.001% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 876 (4.94, 1.64, 30.09 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.57, residual support = 178.3: * T HA LYS+ 74 - HD2 LYS+ 74 2.35 +/- 0.69 99.923% * 99.6012% (0.80 10.00 5.57 178.27) = 100.000% kept HA THR 94 - HD2 LYS+ 74 9.72 +/- 0.61 0.048% * 0.0754% (0.61 1.00 0.02 0.02) = 0.000% HA MET 92 - HD2 LYS+ 74 11.35 +/- 1.08 0.027% * 0.0277% (0.22 1.00 0.02 0.02) = 0.000% T HA LYS+ 74 - QD LYS+ 38 20.57 +/- 0.36 0.001% * 0.2184% (0.18 10.00 0.02 0.02) = 0.000% T HA MET 92 - QD LYS+ 38 28.38 +/- 0.71 0.000% * 0.0607% (0.05 10.00 0.02 0.02) = 0.000% HA THR 94 - QD LYS+ 38 22.90 +/- 0.42 0.000% * 0.0165% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 877 (1.48, 1.64, 30.09 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 178.3: * O T HB2 LYS+ 74 - HD2 LYS+ 74 2.53 +/- 0.39 99.813% * 98.0482% (0.80 10.00 5.27 178.27) = 100.000% kept T HG2 LYS+ 65 - HD2 LYS+ 74 11.30 +/- 1.08 0.016% * 0.5490% (0.45 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HD2 LYS+ 74 10.02 +/- 0.68 0.041% * 0.0644% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 38 9.70 +/- 0.56 0.044% * 0.0241% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 115 - HD2 LYS+ 74 13.00 +/- 1.45 0.010% * 0.0841% (0.69 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HD2 LYS+ 74 17.47 +/- 1.07 0.001% * 0.4596% (0.38 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HD2 LYS+ 74 15.02 +/- 1.18 0.004% * 0.1098% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 LYS+ 74 11.82 +/- 0.96 0.015% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 120 - HD2 LYS+ 74 15.96 +/- 0.73 0.002% * 0.0841% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 38 10.24 +/- 0.57 0.037% * 0.0047% (0.04 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 17.31 +/- 1.88 0.002% * 0.1008% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 67 - HD2 LYS+ 74 14.82 +/- 1.18 0.003% * 0.0305% (0.25 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD LYS+ 38 21.57 +/- 0.50 0.000% * 0.2150% (0.18 10.00 0.02 0.02) = 0.000% HG LEU 40 - HD2 LYS+ 74 15.08 +/- 1.14 0.003% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 21.41 +/- 0.87 0.000% * 0.1204% (0.10 10.00 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 38 15.87 +/- 0.36 0.002% * 0.0141% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 38 17.33 +/- 0.71 0.001% * 0.0184% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 38 14.94 +/- 1.20 0.003% * 0.0067% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 38 24.07 +/- 1.07 0.000% * 0.0184% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 38 23.05 +/- 1.00 0.000% * 0.0047% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 1 structures by 0.26 A, kept. Peak 878 (1.24, 1.64, 30.09 ppm): 20 chemical-shift based assignments, quality = 0.864, support = 4.67, residual support = 182.7: * O T HG2 LYS+ 74 - HD2 LYS+ 74 2.78 +/- 0.19 30.115% * 90.7641% (1.00 10.00 4.54 178.27) = 85.300% kept O T HG3 LYS+ 38 - QD LYS+ 38 2.40 +/- 0.14 69.376% * 6.7893% (0.07 10.00 5.42 208.56) = 14.699% kept T HG3 LYS+ 99 - QD LYS+ 38 7.05 +/- 0.68 0.137% * 0.1986% (0.22 10.00 0.02 0.02) = 0.001% QG2 ILE 56 - HD2 LYS+ 74 6.51 +/- 0.96 0.243% * 0.0180% (0.20 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 9.82 +/- 0.64 0.017% * 0.0838% (0.92 1.00 0.02 8.47) = 0.000% QG2 THR 39 - QD LYS+ 38 7.41 +/- 0.32 0.088% * 0.0121% (0.13 1.00 0.02 15.37) = 0.000% HG LEU 71 - HD2 LYS+ 74 11.85 +/- 1.17 0.006% * 0.0906% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 19.43 +/- 1.15 0.000% * 0.9056% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 12.35 +/- 0.89 0.004% * 0.0551% (0.61 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HD2 LYS+ 74 16.75 +/- 0.70 0.001% * 0.3406% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 74 12.36 +/- 0.78 0.004% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 13.26 +/- 0.78 0.003% * 0.0551% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 12.13 +/- 1.10 0.005% * 0.0199% (0.22 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 23.54 +/- 0.87 0.000% * 0.3096% (0.34 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 22.72 +/- 0.65 0.000% * 0.1990% (0.22 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 18.84 +/- 0.81 0.000% * 0.0184% (0.20 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 28.37 +/- 0.64 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 21.86 +/- 0.51 0.000% * 0.0089% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 23.75 +/- 0.67 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 20.71 +/- 0.67 0.000% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 879 (0.98, 1.64, 30.09 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 178.3: * O T HG3 LYS+ 74 - HD2 LYS+ 74 2.92 +/- 0.11 96.854% * 99.2094% (1.00 10.00 4.00 178.27) = 99.999% kept HB VAL 75 - HD2 LYS+ 74 5.83 +/- 0.84 2.692% * 0.0306% (0.31 1.00 0.02 32.18) = 0.001% QD2 LEU 40 - QD LYS+ 38 8.28 +/- 0.46 0.194% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HD2 LYS+ 74 10.34 +/- 0.63 0.053% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HD2 LYS+ 74 11.36 +/- 1.03 0.036% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HD2 LYS+ 74 12.75 +/- 1.01 0.017% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - QD LYS+ 38 10.20 +/- 0.77 0.064% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HD2 LYS+ 74 12.22 +/- 0.90 0.021% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HD2 LYS+ 74 14.33 +/- 0.63 0.008% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HD2 LYS+ 74 13.78 +/- 1.01 0.011% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QD LYS+ 38 12.02 +/- 0.84 0.023% * 0.0201% (0.20 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD LYS+ 38 13.08 +/- 0.64 0.013% * 0.0213% (0.21 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD LYS+ 38 13.32 +/- 0.89 0.012% * 0.0123% (0.12 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - QD LYS+ 38 23.18 +/- 0.80 0.000% * 0.2176% (0.22 10.00 0.02 0.02) = 0.000% QG2 ILE 119 - QD LYS+ 38 16.74 +/- 0.80 0.003% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HB VAL 75 - QD LYS+ 38 21.12 +/- 0.41 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 880 (1.64, 1.64, 30.09 ppm): 2 diagonal assignments: * HD2 LYS+ 74 - HD2 LYS+ 74 (1.00) kept QD LYS+ 38 - QD LYS+ 38 (0.07) kept Peak 881 (2.80, 1.64, 30.09 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 178.3: * O T QE LYS+ 74 - HD2 LYS+ 74 2.25 +/- 0.09 99.758% * 99.4851% (1.00 10.00 4.00 178.27) = 100.000% kept QB CYS 50 - HD2 LYS+ 74 7.95 +/- 1.28 0.093% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HD2 LYS+ 74 7.39 +/- 1.27 0.133% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 74 11.86 +/- 0.71 0.005% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - QD LYS+ 38 10.67 +/- 1.03 0.010% * 0.0167% (0.17 1.00 0.02 0.02) = 0.000% T QE LYS+ 74 - QD LYS+ 38 19.82 +/- 0.58 0.000% * 0.2182% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASN 69 - HD2 LYS+ 74 18.55 +/- 0.72 0.000% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - QD LYS+ 38 16.66 +/- 0.54 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% QB CYS 50 - QD LYS+ 38 26.28 +/- 0.87 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 38 29.55 +/- 0.42 0.000% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 882 (4.94, 2.80, 41.81 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.93, residual support = 178.3: * T HA LYS+ 74 - QE LYS+ 74 3.05 +/- 0.54 99.518% * 99.8966% (0.80 10.00 4.93 178.27) = 100.000% kept HA THR 94 - QE LYS+ 74 8.55 +/- 1.23 0.287% * 0.0757% (0.61 1.00 0.02 0.02) = 0.000% HA MET 92 - QE LYS+ 74 9.86 +/- 1.71 0.195% * 0.0278% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 883 (1.48, 2.80, 41.81 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 4.62, residual support = 178.3: * T HB2 LYS+ 74 - QE LYS+ 74 2.88 +/- 0.55 99.512% * 99.4757% (0.80 10.00 4.62 178.27) = 100.000% kept HG LEU 115 - QE LYS+ 74 11.10 +/- 1.28 0.088% * 0.0853% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QE LYS+ 74 9.77 +/- 1.44 0.125% * 0.0557% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 74 9.64 +/- 0.54 0.099% * 0.0654% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 74 10.13 +/- 0.97 0.111% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 74 13.69 +/- 1.20 0.013% * 0.1114% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 74 13.96 +/- 0.58 0.012% * 0.0853% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 74 13.27 +/- 1.22 0.016% * 0.0310% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 74 15.47 +/- 1.15 0.008% * 0.0466% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 74 13.73 +/- 1.02 0.015% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.12 A, kept. Peak 884 (1.24, 2.80, 41.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 178.3: * O T HG2 LYS+ 74 - QE LYS+ 74 2.86 +/- 0.60 94.905% * 99.1206% (1.00 10.00 4.54 178.27) = 99.999% kept QG2 ILE 56 - QE LYS+ 74 5.36 +/- 0.99 4.686% * 0.0196% (0.20 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - QE LYS+ 74 9.24 +/- 1.04 0.235% * 0.0915% (0.92 1.00 0.02 8.47) = 0.000% HG LEU 71 - QE LYS+ 74 11.28 +/- 1.21 0.056% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QE LYS+ 74 14.50 +/- 1.00 0.008% * 0.3720% (0.38 10.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 74 10.95 +/- 1.51 0.045% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 74 12.18 +/- 0.81 0.032% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QE LYS+ 74 11.33 +/- 1.37 0.029% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 74 17.67 +/- 1.13 0.003% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QE LYS+ 74 21.53 +/- 0.75 0.001% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.01 A, kept. Peak 885 (0.98, 2.80, 41.81 ppm): 8 chemical-shift based assignments, quality = 0.997, support = 3.99, residual support = 177.7: * O T HG3 LYS+ 74 - QE LYS+ 74 2.66 +/- 0.48 94.665% * 93.7783% (1.00 10.00 4.00 178.27) = 99.663% kept HB VAL 75 - QE LYS+ 74 5.87 +/- 1.15 5.165% * 5.8064% (0.31 1.00 4.01 32.18) = 0.337% QD1 LEU 67 - QE LYS+ 74 10.20 +/- 0.94 0.047% * 0.0866% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - QE LYS+ 74 9.75 +/- 0.65 0.049% * 0.0644% (0.69 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QE LYS+ 74 11.64 +/- 0.65 0.017% * 0.0841% (0.90 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QE LYS+ 74 13.00 +/- 0.76 0.013% * 0.0919% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - QE LYS+ 74 10.60 +/- 0.74 0.030% * 0.0352% (0.38 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QE LYS+ 74 12.61 +/- 0.91 0.015% * 0.0531% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.01 A, kept. Peak 886 (1.64, 2.80, 41.81 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 178.3: * O T HD2 LYS+ 74 - QE LYS+ 74 2.25 +/- 0.09 98.808% * 99.2156% (1.00 10.00 4.00 178.27) = 99.999% kept QB ALA 57 - QE LYS+ 74 5.06 +/- 0.77 1.161% * 0.0861% (0.87 1.00 0.02 0.02) = 0.001% QD LYS+ 65 - QE LYS+ 74 10.13 +/- 1.32 0.016% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 74 11.20 +/- 1.40 0.010% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QE LYS+ 74 14.03 +/- 1.33 0.002% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 74 19.82 +/- 0.58 0.000% * 0.3384% (0.34 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 74 15.41 +/- 0.62 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QE LYS+ 74 16.77 +/- 0.99 0.001% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 74 17.28 +/- 1.25 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 887 (2.80, 2.80, 41.81 ppm): 1 diagonal assignment: * QE LYS+ 74 - QE LYS+ 74 (1.00) kept Peak 888 (3.71, 3.71, 61.73 ppm): 1 diagonal assignment: * HA VAL 75 - HA VAL 75 (1.00) kept Peak 889 (1.00, 3.71, 61.73 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.9: * O T HB VAL 75 - HA VAL 75 3.00 +/- 0.03 97.646% * 99.3939% (1.00 10.00 3.44 83.93) = 99.999% kept HG3 LYS+ 74 - HA VAL 75 5.80 +/- 0.62 2.318% * 0.0307% (0.31 1.00 0.02 32.18) = 0.001% T QD1 ILE 119 - HA VAL 75 13.87 +/- 0.78 0.011% * 0.4086% (0.41 10.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA VAL 75 14.28 +/- 0.61 0.009% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 75 14.62 +/- 0.87 0.008% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA VAL 75 14.65 +/- 0.43 0.007% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 75 18.28 +/- 0.26 0.002% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 890 (0.44, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.9: * O T QG1 VAL 75 - HA VAL 75 2.55 +/- 0.13 99.995% * 99.9055% (1.00 10.00 4.00 83.93) = 100.000% kept QD1 LEU 115 - HA VAL 75 14.06 +/- 1.44 0.005% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 891 (0.13, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.9: * O T QG2 VAL 75 - HA VAL 75 2.31 +/- 0.12 99.991% * 99.9036% (1.00 10.00 4.00 83.93) = 100.000% kept QG2 VAL 42 - HA VAL 75 11.16 +/- 0.91 0.009% * 0.0964% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 892 (3.71, 1.00, 35.37 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.9: * O T HA VAL 75 - HB VAL 75 3.00 +/- 0.03 99.962% * 99.7003% (1.00 10.00 3.44 83.93) = 100.000% kept HD3 PRO 58 - HB VAL 75 13.93 +/- 0.51 0.010% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% T HA ILE 119 - HB VAL 75 15.96 +/- 0.61 0.005% * 0.1746% (0.18 10.00 0.02 0.02) = 0.000% HA ALA 61 - HB VAL 75 12.73 +/- 0.66 0.018% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB VAL 75 15.60 +/- 0.37 0.005% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 893 (1.00, 1.00, 35.37 ppm): 1 diagonal assignment: * HB VAL 75 - HB VAL 75 (1.00) kept Peak 894 (0.44, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.9: * O T QG1 VAL 75 - HB VAL 75 2.14 +/- 0.01 99.996% * 99.9055% (1.00 10.00 3.44 83.93) = 100.000% kept QD1 LEU 115 - HB VAL 75 12.45 +/- 1.58 0.004% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 895 (0.13, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.9: * O T QG2 VAL 75 - HB VAL 75 2.14 +/- 0.01 99.984% * 99.0442% (1.00 10.00 3.31 83.93) = 100.000% kept T QG2 VAL 42 - HB VAL 75 9.69 +/- 0.87 0.016% * 0.9558% (0.97 10.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 896 (3.71, 0.44, 21.81 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.9: * O T HA VAL 75 - QG1 VAL 75 2.55 +/- 0.13 99.977% * 99.6578% (1.00 10.00 4.00 83.93) = 100.000% kept T HA ALA 61 - QG1 VAL 75 12.45 +/- 0.54 0.008% * 0.2219% (0.22 10.00 0.02 0.02) = 0.000% HD3 PRO 58 - QG1 VAL 75 13.21 +/- 0.45 0.006% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG1 VAL 75 12.80 +/- 0.21 0.007% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 119 - QG1 VAL 75 15.15 +/- 0.58 0.003% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 897 (1.00, 0.44, 21.81 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 83.9: * O T HB VAL 75 - QG1 VAL 75 2.14 +/- 0.01 99.877% * 99.7607% (1.00 10.00 3.44 83.93) = 100.000% kept HG3 LYS+ 74 - QG1 VAL 75 6.83 +/- 0.56 0.107% * 0.0308% (0.31 1.00 0.02 32.18) = 0.000% QG2 ILE 103 - QG1 VAL 75 10.99 +/- 0.44 0.006% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QG1 VAL 75 11.83 +/- 0.57 0.004% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 75 11.94 +/- 0.84 0.004% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QG1 VAL 75 12.99 +/- 0.55 0.002% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 75 14.59 +/- 0.28 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 898 (0.44, 0.44, 21.81 ppm): 1 diagonal assignment: * QG1 VAL 75 - QG1 VAL 75 (1.00) kept Peak 899 (0.13, 0.44, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.9: * O T QG2 VAL 75 - QG1 VAL 75 2.10 +/- 0.01 99.987% * 99.9036% (1.00 10.00 4.00 83.93) = 100.000% kept QG2 VAL 42 - QG1 VAL 75 9.53 +/- 0.65 0.013% * 0.0964% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 900 (3.71, 0.13, 21.81 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.9: * O T HA VAL 75 - QG2 VAL 75 2.31 +/- 0.12 99.982% * 99.8572% (1.00 10.00 4.00 83.93) = 100.000% kept HD3 PRO 58 - QG2 VAL 75 12.99 +/- 0.58 0.004% * 0.0896% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 61 - QG2 VAL 75 10.98 +/- 0.59 0.010% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 119 - QG2 VAL 75 13.99 +/- 0.57 0.002% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 VAL 75 14.60 +/- 0.23 0.002% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 901 (1.00, 0.13, 21.81 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 83.9: * O T HB VAL 75 - QG2 VAL 75 2.14 +/- 0.01 99.783% * 99.7607% (1.00 10.00 3.31 83.93) = 100.000% kept HG3 LYS+ 74 - QG2 VAL 75 6.13 +/- 0.30 0.189% * 0.0308% (0.31 1.00 0.02 32.18) = 0.000% QD2 LEU 40 - QG2 VAL 75 10.30 +/- 0.62 0.009% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QG2 VAL 75 10.49 +/- 0.36 0.007% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QG2 VAL 75 11.32 +/- 0.67 0.005% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 75 11.15 +/- 0.73 0.005% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG2 VAL 75 13.28 +/- 0.40 0.002% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 902 (0.44, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.9: * O T QG1 VAL 75 - QG2 VAL 75 2.10 +/- 0.01 99.995% * 99.9055% (1.00 10.00 4.00 83.93) = 100.000% kept QD1 LEU 115 - QG2 VAL 75 11.54 +/- 1.35 0.005% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 903 (0.13, 0.13, 21.81 ppm): 1 diagonal assignment: * QG2 VAL 75 - QG2 VAL 75 (1.00) kept Peak 904 (5.02, 5.02, 52.40 ppm): 2 diagonal assignments: * HA ASP- 76 - HA ASP- 76 (1.00) kept HA LEU 67 - HA LEU 67 (0.04) kept Peak 905 (2.90, 5.02, 52.40 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.92, residual support = 36.2: * O T HB2 ASP- 76 - HA ASP- 76 2.99 +/- 0.04 95.566% * 99.1090% (1.00 10.00 2.92 36.16) = 99.998% kept HB2 ASP- 78 - HA ASP- 76 5.57 +/- 0.26 2.351% * 0.0720% (0.73 1.00 0.02 4.86) = 0.002% T QE LYS+ 66 - HA LEU 67 6.85 +/- 0.64 0.793% * 0.0362% (0.04 10.00 0.02 10.60) = 0.000% HB2 ASN 69 - HA LEU 67 6.31 +/- 0.57 1.243% * 0.0159% (0.16 1.00 0.02 2.91) = 0.000% T QE LYS+ 33 - HA LEU 67 12.60 +/- 2.76 0.039% * 0.0362% (0.04 10.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HA ASP- 76 19.03 +/- 1.53 0.002% * 0.2207% (0.22 10.00 0.02 0.02) = 0.000% T QE LYS+ 66 - HA ASP- 76 21.07 +/- 0.87 0.001% * 0.2207% (0.22 10.00 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LEU 67 22.81 +/- 1.14 0.001% * 0.1626% (0.16 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 76 16.78 +/- 0.39 0.003% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 76 24.33 +/- 0.35 0.000% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LEU 67 26.84 +/- 1.20 0.000% * 0.0118% (0.12 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA LEU 67 21.88 +/- 1.21 0.001% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 906 (2.24, 5.02, 52.40 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 2.99, residual support = 36.2: * O T HB3 ASP- 76 - HA ASP- 76 2.70 +/- 0.17 99.677% * 99.2676% (0.87 10.00 2.99 36.16) = 100.000% kept HG3 MET 92 - HA ASP- 76 10.86 +/- 1.97 0.061% * 0.0993% (0.87 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ASP- 76 8.93 +/- 2.17 0.207% * 0.0155% (0.14 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA ASP- 76 12.28 +/- 0.27 0.012% * 0.0390% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 67 10.74 +/- 0.62 0.028% * 0.0070% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 76 16.56 +/- 0.66 0.002% * 0.0875% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA ASP- 76 19.31 +/- 0.38 0.001% * 0.1134% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 76 17.26 +/- 0.47 0.002% * 0.0430% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LEU 67 15.31 +/- 0.75 0.003% * 0.0186% (0.16 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LEU 67 15.14 +/- 0.71 0.004% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - HA LEU 67 23.40 +/- 1.55 0.000% * 0.1629% (0.14 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HA LEU 67 15.53 +/- 0.70 0.003% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 76 25.54 +/- 0.51 0.000% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 67 20.09 +/- 1.50 0.001% * 0.0143% (0.13 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 67 25.69 +/- 1.01 0.000% * 0.0163% (0.14 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 67 23.57 +/- 0.85 0.000% * 0.0025% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 907 (5.02, 2.90, 42.19 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.92, residual support = 36.2: * O T HA ASP- 76 - HB2 ASP- 76 2.99 +/- 0.04 99.133% * 99.3094% (1.00 10.00 2.92 36.16) = 100.000% kept T HA LEU 67 - QE LYS+ 66 6.85 +/- 0.64 0.823% * 0.0515% (0.05 10.00 0.02 10.60) = 0.000% T HA LEU 67 - QE LYS+ 33 12.60 +/- 2.76 0.041% * 0.0369% (0.04 10.00 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 33 19.03 +/- 1.53 0.002% * 0.1481% (0.15 10.00 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 66 21.07 +/- 0.87 0.001% * 0.2065% (0.21 10.00 0.02 0.02) = 0.000% T HA LEU 67 - HB2 ASP- 76 22.81 +/- 1.14 0.001% * 0.2476% (0.25 10.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 908 (2.90, 2.90, 42.19 ppm): 3 diagonal assignments: * HB2 ASP- 76 - HB2 ASP- 76 (1.00) kept QE LYS+ 66 - QE LYS+ 66 (0.05) kept QE LYS+ 33 - QE LYS+ 33 (0.03) kept Peak 909 (2.24, 2.90, 42.19 ppm): 24 chemical-shift based assignments, quality = 0.867, support = 2.91, residual support = 36.2: * O T HB3 ASP- 76 - HB2 ASP- 76 1.75 +/- 0.00 99.955% * 98.9845% (0.87 10.00 2.91 36.16) = 100.000% kept HB2 GLU- 29 - QE LYS+ 33 8.33 +/- 1.93 0.024% * 0.0130% (0.11 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB2 ASP- 76 10.06 +/- 2.50 0.007% * 0.0154% (0.14 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ASP- 76 13.46 +/- 2.12 0.001% * 0.0990% (0.87 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 66 8.90 +/- 1.13 0.008% * 0.0089% (0.08 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 33 10.71 +/- 1.02 0.002% * 0.0136% (0.12 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ASP- 76 15.18 +/- 0.66 0.000% * 0.0872% (0.76 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HB2 ASP- 76 13.84 +/- 0.25 0.000% * 0.0389% (0.34 1.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 33 19.67 +/- 1.59 0.000% * 0.1476% (0.13 10.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 66 14.65 +/- 1.23 0.000% * 0.0235% (0.21 1.00 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 66 22.91 +/- 1.14 0.000% * 0.2058% (0.18 10.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 ASP- 76 21.54 +/- 0.37 0.000% * 0.1131% (0.99 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 ASP- 76 19.60 +/- 0.47 0.000% * 0.0428% (0.38 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 33 14.40 +/- 0.99 0.000% * 0.0058% (0.05 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 66 19.05 +/- 1.13 0.000% * 0.0190% (0.17 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 33 18.95 +/- 1.04 0.000% * 0.0169% (0.15 1.00 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 66 16.97 +/- 0.76 0.000% * 0.0081% (0.07 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 ASP- 76 26.17 +/- 0.54 0.000% * 0.0914% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 33 18.07 +/- 1.87 0.000% * 0.0064% (0.06 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 66 22.52 +/- 1.28 0.000% * 0.0206% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QE LYS+ 66 23.56 +/- 0.93 0.000% * 0.0181% (0.16 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 33 25.98 +/- 1.61 0.000% * 0.0148% (0.13 1.00 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 33 20.49 +/- 1.65 0.000% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 66 22.61 +/- 1.04 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 910 (5.02, 2.24, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 2.99, residual support = 36.2: * O T HA ASP- 76 - HB3 ASP- 76 2.70 +/- 0.17 100.000% * 99.7513% (0.87 10.00 2.99 36.16) = 100.000% kept T HA LEU 67 - HB3 ASP- 76 23.40 +/- 1.55 0.000% * 0.2487% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 911 (2.90, 2.24, 42.19 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 2.91, residual support = 36.2: * O T HB2 ASP- 76 - HB3 ASP- 76 1.75 +/- 0.00 97.302% * 99.3726% (0.87 10.00 2.91 36.16) = 99.998% kept HB2 ASP- 78 - HB3 ASP- 76 3.60 +/- 0.89 2.698% * 0.0722% (0.63 1.00 0.02 4.86) = 0.002% T QE LYS+ 33 - HB3 ASP- 76 19.67 +/- 1.59 0.000% * 0.2212% (0.19 10.00 0.02 0.02) = 0.000% T QE LYS+ 66 - HB3 ASP- 76 22.91 +/- 1.14 0.000% * 0.2212% (0.19 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HB3 ASP- 76 16.84 +/- 0.50 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 76 25.93 +/- 0.67 0.000% * 0.0974% (0.85 1.00 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 912 (2.24, 2.24, 42.19 ppm): 1 diagonal assignment: * HB3 ASP- 76 - HB3 ASP- 76 (0.75) kept Peak 913 (3.58, 3.58, 65.17 ppm): 1 diagonal assignment: * HA THR 77 - HA THR 77 (1.00) kept Peak 914 (4.28, 3.58, 65.17 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T HB THR 77 - HA THR 77 2.56 +/- 0.04 99.323% * 99.3000% (1.00 10.00 3.00 37.69) = 100.000% kept HA GLU- 79 - HA THR 77 6.13 +/- 0.24 0.550% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HA SER 85 - HA THR 77 8.73 +/- 0.50 0.069% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HA THR 77 9.64 +/- 0.13 0.035% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HA THR 77 11.64 +/- 0.43 0.012% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HA THR 77 13.66 +/- 0.40 0.004% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 57 - HA THR 77 13.48 +/- 0.57 0.005% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 103 - HA THR 77 18.20 +/- 0.36 0.001% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA THR 39 - HA THR 77 24.19 +/- 0.33 0.000% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA MET 11 - HA THR 77 30.56 +/- 3.82 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HA THR 77 24.14 +/- 0.68 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 12 - HA THR 77 28.47 +/- 2.53 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 915 (1.30, 3.58, 65.17 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T QG2 THR 77 - HA THR 77 2.38 +/- 0.07 99.963% * 99.7982% (1.00 10.00 3.00 37.69) = 100.000% kept QB ALA 88 - HA THR 77 9.71 +/- 0.55 0.023% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA THR 77 10.73 +/- 0.57 0.013% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA THR 77 17.85 +/- 0.72 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA THR 77 23.86 +/- 0.45 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA THR 77 27.45 +/- 0.48 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 916 (3.58, 4.28, 68.30 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T HA THR 77 - HB THR 77 2.56 +/- 0.04 99.922% * 99.9104% (1.00 10.00 3.00 37.69) = 100.000% kept HD2 PRO 93 - HB THR 77 8.80 +/- 0.81 0.074% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HB THR 77 13.78 +/- 0.34 0.004% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 917 (4.28, 4.28, 68.30 ppm): 1 diagonal assignment: * HB THR 77 - HB THR 77 (1.00) kept Peak 918 (1.30, 4.28, 68.30 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.82, residual support = 37.7: * O T QG2 THR 77 - HB THR 77 2.15 +/- 0.01 99.983% * 99.5496% (1.00 10.00 2.82 37.69) = 100.000% kept QB ALA 88 - HB THR 77 9.64 +/- 0.68 0.014% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HB THR 77 12.65 +/- 0.60 0.003% * 0.2768% (0.28 10.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB THR 77 16.80 +/- 0.87 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB THR 77 25.55 +/- 0.56 0.000% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB THR 77 29.56 +/- 0.58 0.000% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 919 (3.58, 1.30, 23.34 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 37.7: * O T HA THR 77 - QG2 THR 77 2.38 +/- 0.07 99.503% * 99.9104% (1.00 10.00 3.00 37.69) = 100.000% kept HD2 PRO 93 - QG2 THR 77 5.96 +/- 0.51 0.486% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - QG2 THR 77 10.90 +/- 0.35 0.011% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 920 (4.28, 1.30, 23.34 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 2.82, residual support = 37.7: * O T HB THR 77 - QG2 THR 77 2.15 +/- 0.01 99.772% * 99.3000% (1.00 10.00 2.82 37.69) = 100.000% kept HA ASP- 44 - QG2 THR 77 7.05 +/- 0.20 0.081% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 77 7.92 +/- 0.58 0.046% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 77 7.37 +/- 0.13 0.062% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 77 9.30 +/- 0.31 0.015% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 77 9.47 +/- 0.55 0.015% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 THR 77 10.66 +/- 0.44 0.007% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG2 THR 77 14.87 +/- 0.37 0.001% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA THR 39 - QG2 THR 77 20.13 +/- 0.34 0.000% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 77 26.09 +/- 3.01 0.000% * 0.0973% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 THR 77 20.37 +/- 0.61 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 THR 77 24.25 +/- 1.93 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 921 (1.30, 1.30, 23.34 ppm): 1 diagonal assignment: * QG2 THR 77 - QG2 THR 77 (1.00) kept Peak 922 (4.83, 4.83, 56.44 ppm): 1 diagonal assignment: * HA ASP- 78 - HA ASP- 78 (1.00) kept Peak 923 (2.91, 4.83, 56.44 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.17, residual support = 37.8: * O T HB2 ASP- 78 - HA ASP- 78 2.97 +/- 0.10 98.471% * 99.6931% (1.00 10.00 3.17 37.78) = 99.999% kept HB2 ASP- 76 - HA ASP- 78 6.04 +/- 0.34 1.515% * 0.0724% (0.73 1.00 0.02 4.86) = 0.001% HB2 ASP- 86 - HA ASP- 78 13.49 +/- 0.39 0.012% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 78 18.84 +/- 0.35 0.002% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 78 23.14 +/- 1.54 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 78 22.36 +/- 1.00 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 78 30.09 +/- 0.43 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 924 (2.78, 4.83, 56.44 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 37.8: * O T HB3 ASP- 78 - HA ASP- 78 2.75 +/- 0.11 99.933% * 99.8720% (1.00 10.00 2.31 37.78) = 100.000% kept QB CYS 50 - HA ASP- 78 9.98 +/- 0.32 0.046% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASP- 78 11.97 +/- 1.36 0.021% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASP- 78 26.65 +/- 0.63 0.000% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HA ASP- 78 24.75 +/- 1.63 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 925 (4.83, 2.91, 41.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.17, residual support = 37.8: * O T HA ASP- 78 - HB2 ASP- 78 2.97 +/- 0.10 99.692% * 99.8154% (1.00 10.00 3.17 37.78) = 100.000% kept HA LEU 80 - HB2 ASP- 78 8.33 +/- 0.29 0.219% * 0.0486% (0.49 1.00 0.02 1.31) = 0.000% HA THR 23 - HB2 ASP- 78 10.21 +/- 0.77 0.069% * 0.0866% (0.87 1.00 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 78 12.60 +/- 0.91 0.020% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 105 - HB2 ASP- 78 24.71 +/- 0.45 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 926 (2.91, 2.91, 41.22 ppm): 1 diagonal assignment: * HB2 ASP- 78 - HB2 ASP- 78 (1.00) kept Peak 927 (2.78, 2.91, 41.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.6, residual support = 37.8: * O T HB3 ASP- 78 - HB2 ASP- 78 1.75 +/- 0.00 99.992% * 99.8720% (1.00 10.00 2.60 37.78) = 100.000% kept QB CYS 50 - HB2 ASP- 78 9.10 +/- 0.56 0.006% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASP- 78 11.09 +/- 1.25 0.002% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASP- 78 26.61 +/- 0.58 0.000% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASP- 78 25.25 +/- 1.65 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 928 (4.83, 2.78, 41.22 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.31, residual support = 37.8: * O T HA ASP- 78 - HB3 ASP- 78 2.75 +/- 0.11 99.881% * 99.8154% (1.00 10.00 2.31 37.78) = 100.000% kept HA LEU 80 - HB3 ASP- 78 9.14 +/- 0.50 0.090% * 0.0486% (0.49 1.00 0.02 1.31) = 0.000% HA THR 23 - HB3 ASP- 78 11.29 +/- 0.41 0.023% * 0.0866% (0.87 1.00 0.02 0.02) = 0.000% HB THR 23 - HB3 ASP- 78 13.73 +/- 0.52 0.007% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 105 - HB3 ASP- 78 24.26 +/- 0.32 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 929 (2.91, 2.78, 41.22 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.6, residual support = 37.8: * O T HB2 ASP- 78 - HB3 ASP- 78 1.75 +/- 0.00 99.632% * 99.6931% (1.00 10.00 2.60 37.78) = 100.000% kept HB2 ASP- 76 - HB3 ASP- 78 4.72 +/- 0.53 0.368% * 0.0724% (0.73 1.00 0.02 4.86) = 0.000% HB2 ASP- 86 - HB3 ASP- 78 15.05 +/- 0.32 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HB3 ASP- 78 19.40 +/- 0.37 0.000% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 78 22.73 +/- 1.62 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 78 20.69 +/- 0.99 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 78 29.36 +/- 0.39 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 930 (2.78, 2.78, 41.22 ppm): 1 diagonal assignment: * HB3 ASP- 78 - HB3 ASP- 78 (1.00) kept Peak 931 (4.27, 4.27, 58.55 ppm): 1 diagonal assignment: * HA GLU- 79 - HA GLU- 79 (1.00) kept Peak 932 (2.31, 4.27, 58.55 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.27, residual support = 54.8: * O T HB2 GLU- 79 - HA GLU- 79 2.92 +/- 0.10 99.972% * 98.4729% (1.00 10.00 4.27 54.78) = 100.000% kept HG2 MET 92 - HA GLU- 79 14.66 +/- 2.43 0.014% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 79 14.07 +/- 0.50 0.008% * 0.0597% (0.61 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 79 15.91 +/- 0.80 0.004% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% T HG3 GLU- 36 - HA GLU- 79 26.48 +/- 0.55 0.000% * 0.9503% (0.97 10.00 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 79 26.13 +/- 4.17 0.000% * 0.2455% (0.25 10.00 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 79 21.14 +/- 0.93 0.001% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 933 (2.38, 4.27, 58.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.48, residual support = 54.8: * O T QG GLU- 79 - HA GLU- 79 2.44 +/- 0.16 99.999% * 99.7507% (1.00 10.00 3.48 54.78) = 100.000% kept QG GLN 32 - HA GLU- 79 19.52 +/- 1.18 0.000% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 79 20.35 +/- 0.44 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLU- 79 22.53 +/- 0.39 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA GLU- 79 26.98 +/- 0.58 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 79 27.46 +/- 0.55 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.27, 2.31, 31.53 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.27, residual support = 54.8: * O T HA GLU- 79 - HB2 GLU- 79 2.92 +/- 0.10 99.640% * 99.4064% (1.00 10.00 4.27 54.78) = 100.000% kept HB THR 77 - HB2 GLU- 79 7.69 +/- 0.24 0.314% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 79 12.21 +/- 0.62 0.021% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 79 12.88 +/- 0.59 0.015% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 79 15.38 +/- 0.68 0.005% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 79 16.43 +/- 0.55 0.003% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 79 20.92 +/- 0.76 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 79 24.28 +/- 0.73 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLU- 79 27.08 +/- 4.02 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 935 (2.31, 2.31, 31.53 ppm): 1 diagonal assignment: * HB2 GLU- 79 - HB2 GLU- 79 (1.00) kept Peak 936 (2.38, 2.31, 31.53 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.43, residual support = 54.8: * O T QG GLU- 79 - HB2 GLU- 79 2.35 +/- 0.09 99.999% * 99.7507% (1.00 10.00 3.43 54.78) = 100.000% kept QG GLN 32 - HB2 GLU- 79 18.55 +/- 1.12 0.000% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 79 18.80 +/- 0.76 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLU- 79 20.93 +/- 0.68 0.000% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLU- 79 25.72 +/- 0.84 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLU- 79 25.67 +/- 0.85 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 937 (4.27, 2.38, 37.37 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.48, residual support = 54.8: * O T HA GLU- 79 - QG GLU- 79 2.44 +/- 0.16 99.918% * 99.4064% (1.00 10.00 3.48 54.78) = 100.000% kept HB THR 77 - QG GLU- 79 8.64 +/- 0.39 0.064% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 79 12.35 +/- 0.48 0.007% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QG GLU- 79 12.57 +/- 0.69 0.007% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 79 15.52 +/- 1.07 0.002% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 79 16.46 +/- 1.10 0.002% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 79 19.71 +/- 0.77 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 79 22.27 +/- 0.77 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HA MET 11 - QG GLU- 79 23.86 +/- 3.71 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 938 (2.31, 2.38, 37.37 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.43, residual support = 54.8: * O T HB2 GLU- 79 - QG GLU- 79 2.35 +/- 0.09 99.983% * 99.5443% (1.00 10.00 3.43 54.78) = 100.000% kept HG3 GLU- 25 - QG GLU- 79 11.25 +/- 0.95 0.009% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QG GLU- 79 14.56 +/- 2.50 0.005% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - QG GLU- 79 15.35 +/- 1.16 0.001% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% QG GLU- 114 - QG GLU- 79 19.50 +/- 1.12 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QG GLU- 79 22.15 +/- 0.89 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% QB MET 11 - QG GLU- 79 21.37 +/- 3.69 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 939 (2.38, 2.38, 37.37 ppm): 1 diagonal assignment: * QG GLU- 79 - QG GLU- 79 (1.00) kept Peak 940 (4.81, 4.81, 52.21 ppm): 1 diagonal assignment: * HA LEU 80 - HA LEU 80 (1.00) kept Peak 942 (0.56, 4.81, 52.21 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 5.48, residual support = 82.4: * T QD1 LEU 80 - HA LEU 80 2.53 +/- 0.74 99.827% * 98.6414% (0.65 10.00 5.48 82.38) = 100.000% kept T QD2 LEU 98 - HA LEU 80 12.62 +/- 0.76 0.021% * 0.9864% (0.65 10.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA LEU 80 9.72 +/- 0.76 0.123% * 0.0520% (0.34 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 80 12.64 +/- 0.64 0.024% * 0.1274% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 80 19.14 +/- 0.74 0.002% * 0.1408% (0.92 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA LEU 80 17.14 +/- 0.88 0.003% * 0.0520% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.05 A, kept. Peak 943 (4.81, 1.41, 40.36 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.02, residual support = 82.4: * O HA LEU 80 - HB2 LEU 80 2.54 +/- 0.25 98.718% * 98.8119% (1.00 5.02 82.38) = 99.996% kept HA THR 23 - HB2 LEU 80 5.55 +/- 0.65 1.045% * 0.3153% (0.80 0.02 9.28) = 0.003% HB THR 23 - HB2 LEU 80 7.68 +/- 0.66 0.142% * 0.3801% (0.97 0.02 9.28) = 0.001% HA ASP- 78 - HB2 LEU 80 8.86 +/- 0.59 0.094% * 0.1917% (0.49 0.02 1.31) = 0.000% HA ASP- 105 - HB2 LEU 80 19.44 +/- 0.65 0.001% * 0.3010% (0.76 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 944 (1.41, 1.41, 40.36 ppm): 1 diagonal assignment: * HB2 LEU 80 - HB2 LEU 80 (1.00) kept Peak 945 (0.56, 1.41, 40.36 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 5.0, residual support = 82.4: * O T QD1 LEU 80 - HB2 LEU 80 2.73 +/- 0.26 99.709% * 97.5236% (0.65 10.00 5.00 82.38) = 99.999% kept T QG2 VAL 41 - HB2 LEU 80 10.87 +/- 0.48 0.031% * 1.2592% (0.84 10.00 0.02 0.02) = 0.000% T QD2 LEU 98 - HB2 LEU 80 10.83 +/- 0.78 0.033% * 0.9752% (0.65 10.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 LEU 80 8.08 +/- 0.73 0.221% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 80 17.32 +/- 0.97 0.002% * 0.1392% (0.92 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 LEU 80 15.34 +/- 1.03 0.004% * 0.0514% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.05 A, kept. Peak 946 (4.81, 0.56, 25.66 ppm): 10 chemical-shift based assignments, quality = 0.638, support = 5.27, residual support = 77.6: * T HA LEU 80 - QD1 LEU 80 2.53 +/- 0.74 56.133% * 90.4273% (0.65 10.00 5.48 82.38) = 93.445% kept HA THR 23 - QD1 LEU 80 2.82 +/- 1.14 40.918% * 8.6976% (0.52 1.00 2.40 9.28) = 6.552% kept HB THR 23 - QD1 LEU 80 4.67 +/- 1.04 1.914% * 0.0873% (0.62 1.00 0.02 9.28) = 0.003% HA ASP- 105 - QD2 LEU 98 7.28 +/- 1.16 0.625% * 0.0396% (0.28 1.00 0.02 4.59) = 0.000% HA ASP- 78 - QD1 LEU 80 7.61 +/- 0.88 0.376% * 0.0440% (0.31 1.00 0.02 1.31) = 0.000% T HA LEU 80 - QD2 LEU 98 12.62 +/- 0.76 0.014% * 0.5183% (0.37 10.00 0.02 0.02) = 0.000% HB THR 23 - QD2 LEU 98 14.03 +/- 1.13 0.007% * 0.0500% (0.36 1.00 0.02 0.02) = 0.000% HA THR 23 - QD2 LEU 98 13.46 +/- 1.04 0.008% * 0.0415% (0.30 1.00 0.02 0.02) = 0.000% HA ASP- 105 - QD1 LEU 80 17.76 +/- 1.44 0.003% * 0.0691% (0.49 1.00 0.02 0.02) = 0.000% HA ASP- 78 - QD2 LEU 98 16.28 +/- 0.57 0.002% * 0.0252% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 948 (0.56, 0.56, 25.66 ppm): 2 diagonal assignments: * QD1 LEU 80 - QD1 LEU 80 (0.42) kept QD2 LEU 98 - QD2 LEU 98 (0.24) kept Peak 949 (4.10, 4.10, 60.05 ppm): 1 diagonal assignment: * HA LYS+ 81 - HA LYS+ 81 (1.00) kept Peak 950 (1.87, 4.10, 60.05 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 100.0: * O T QB LYS+ 81 - HA LYS+ 81 2.36 +/- 0.06 99.421% * 97.5498% (1.00 10.00 4.97 100.00) = 99.999% kept HB3 GLN 90 - HA LYS+ 81 6.90 +/- 2.19 0.568% * 0.0967% (0.99 1.00 0.02 0.02) = 0.001% QB LYS+ 106 - HA LYS+ 81 13.67 +/- 0.40 0.003% * 0.0973% (1.00 1.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 81 20.36 +/- 1.00 0.000% * 0.8462% (0.87 10.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 81 16.84 +/- 0.78 0.001% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 81 12.81 +/- 1.16 0.005% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 81 17.54 +/- 1.10 0.001% * 0.0708% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 81 15.70 +/- 0.49 0.001% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 81 18.34 +/- 0.48 0.000% * 0.0815% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 81 19.40 +/- 0.49 0.000% * 0.0941% (0.97 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 81 28.92 +/- 1.11 0.000% * 0.7811% (0.80 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 81 20.95 +/- 0.34 0.000% * 0.0875% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 81 27.39 +/- 0.41 0.000% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 81 23.56 +/- 0.53 0.000% * 0.0132% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 81 28.05 +/- 0.85 0.000% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.68 A violated in 0 structures by 0.00 A, kept. Peak 951 (1.56, 4.10, 60.05 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.2, residual support = 100.0: * O T QG LYS+ 81 - HA LYS+ 81 2.39 +/- 0.08 99.995% * 98.1658% (1.00 10.00 4.20 100.00) = 100.000% kept T HG2 LYS+ 106 - HA LYS+ 81 16.74 +/- 0.83 0.001% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 81 21.43 +/- 0.54 0.000% * 0.8199% (0.84 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 81 13.32 +/- 0.59 0.004% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 81 20.18 +/- 0.63 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 952 (1.77, 4.10, 60.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 100.0: * T QD LYS+ 81 - HA LYS+ 81 3.78 +/- 0.51 99.836% * 99.7569% (1.00 10.00 3.44 100.00) = 100.000% kept HB VAL 43 - HA LYS+ 81 11.50 +/- 0.36 0.160% * 0.0989% (0.99 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA LYS+ 81 23.15 +/- 0.47 0.002% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 81 23.45 +/- 0.50 0.002% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.02 A, kept. Peak 953 (3.11, 4.10, 60.05 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 100.0: * T QE LYS+ 81 - HA LYS+ 81 3.46 +/- 0.52 99.976% * 99.9825% (1.00 10.00 3.44 100.00) = 100.000% kept HB3 TRP 49 - HA LYS+ 81 14.79 +/- 0.76 0.024% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.92 A violated in 0 structures by 0.00 A, kept. Peak 954 (4.10, 1.87, 32.96 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 100.0: * O T HA LYS+ 81 - QB LYS+ 81 2.36 +/- 0.06 99.924% * 98.7606% (1.00 10.00 4.97 100.00) = 100.000% kept T HA ARG+ 54 - HB3 PRO 52 7.97 +/- 0.13 0.068% * 0.0733% (0.07 10.00 0.02 0.02) = 0.000% T HA ARG+ 54 - QB LYS+ 81 19.36 +/- 0.78 0.000% * 0.6389% (0.65 10.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HB3 PRO 52 16.84 +/- 0.78 0.001% * 0.1133% (0.11 10.00 0.02 0.02) = 0.000% T HA LEU 115 - HB3 PRO 52 13.19 +/- 0.84 0.004% * 0.0175% (0.02 10.00 0.02 0.02) = 0.000% HA ASN 28 - QB LYS+ 81 13.73 +/- 0.43 0.003% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% T HA LEU 115 - QB LYS+ 81 20.21 +/- 0.49 0.000% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 81 24.94 +/- 0.47 0.000% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% T HA LYS+ 66 - HB3 PRO 52 24.11 +/- 0.75 0.000% * 0.0175% (0.02 10.00 0.02 0.02) = 0.000% HA ALA 124 - QB LYS+ 81 31.13 +/- 0.72 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB LYS+ 81 27.39 +/- 0.31 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 PRO 52 28.37 +/- 0.96 0.000% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 PRO 52 25.54 +/- 0.54 0.000% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 PRO 52 34.91 +/- 0.46 0.000% * 0.0111% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 955 (1.87, 1.87, 32.96 ppm): 2 diagonal assignments: * QB LYS+ 81 - QB LYS+ 81 (1.00) kept HB3 PRO 52 - HB3 PRO 52 (0.02) kept Peak 956 (1.56, 1.87, 32.96 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.52, residual support = 100.0: * O T QG LYS+ 81 - QB LYS+ 81 2.10 +/- 0.02 99.988% * 97.8497% (1.00 10.00 4.52 100.00) = 100.000% kept T HG2 LYS+ 106 - QB LYS+ 81 16.73 +/- 0.78 0.000% * 0.9698% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 81 20.69 +/- 0.61 0.000% * 0.8173% (0.84 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - HB3 PRO 52 15.52 +/- 0.86 0.001% * 0.1122% (0.11 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 106 - HB3 PRO 52 17.99 +/- 0.62 0.000% * 0.1113% (0.11 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 81 14.01 +/- 0.53 0.001% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB3 PRO 52 10.54 +/- 0.71 0.007% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 PRO 52 12.51 +/- 0.79 0.002% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 81 19.87 +/- 0.61 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HB3 PRO 52 28.81 +/- 0.91 0.000% * 0.0938% (0.10 10.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 957 (1.77, 1.87, 32.96 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 100.0: * O T QD LYS+ 81 - QB LYS+ 81 2.22 +/- 0.17 99.995% * 99.6151% (1.00 10.00 3.74 100.00) = 100.000% kept HB VAL 43 - QB LYS+ 81 12.42 +/- 0.32 0.004% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HB3 PRO 52 15.80 +/- 1.12 0.001% * 0.1143% (0.11 10.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB LYS+ 81 22.54 +/- 0.37 0.000% * 0.0994% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 43 - HB3 PRO 52 17.16 +/- 0.40 0.001% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QB LYS+ 81 22.86 +/- 0.48 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 52 26.46 +/- 0.77 0.000% * 0.0114% (0.11 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HB3 PRO 52 23.36 +/- 0.92 0.000% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 958 (3.11, 1.87, 32.96 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 100.0: * QE LYS+ 81 - QB LYS+ 81 2.62 +/- 0.61 99.879% * 99.8347% (1.00 3.74 100.00) = 100.000% kept HB3 TRP 49 - HB3 PRO 52 9.36 +/- 0.35 0.101% * 0.0107% (0.02 0.02 3.49) = 0.000% HB3 TRP 49 - QB LYS+ 81 14.00 +/- 0.81 0.010% * 0.0934% (0.18 0.02 0.02) = 0.000% QE LYS+ 81 - HB3 PRO 52 14.86 +/- 1.74 0.010% * 0.0612% (0.11 0.02 0.02) = 0.000% Distance limit 4.74 A violated in 0 structures by 0.00 A, kept. Peak 959 (4.10, 1.56, 25.02 ppm): 21 chemical-shift based assignments, quality = 1.0, support = 4.2, residual support = 100.0: * O T HA LYS+ 81 - QG LYS+ 81 2.39 +/- 0.08 99.871% * 98.8267% (1.00 10.00 4.20 100.00) = 100.000% kept HA GLU- 36 - HG2 LYS+ 33 8.16 +/- 0.47 0.067% * 0.0464% (0.47 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 33 9.12 +/- 0.46 0.034% * 0.0083% (0.08 1.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 106 16.74 +/- 0.83 0.001% * 0.2174% (0.22 10.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 33 21.43 +/- 0.54 0.000% * 0.4732% (0.48 10.00 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 106 9.99 +/- 0.63 0.021% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HA ASN 28 - QG LYS+ 81 13.93 +/- 0.44 0.003% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QG LYS+ 81 17.83 +/- 0.82 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 81 25.12 +/- 0.51 0.000% * 0.0969% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 33 22.29 +/- 2.37 0.000% * 0.0362% (0.37 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 106 19.40 +/- 0.80 0.000% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 33 17.73 +/- 1.76 0.001% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA LEU 115 - QG LYS+ 81 19.78 +/- 0.52 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 106 16.65 +/- 0.86 0.001% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 106 20.81 +/- 0.75 0.000% * 0.0141% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 LYS+ 106 22.73 +/- 0.67 0.000% * 0.0213% (0.22 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 33 26.27 +/- 1.46 0.000% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 124 - QG LYS+ 81 30.82 +/- 0.67 0.000% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 33 22.20 +/- 1.37 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QG LYS+ 81 26.40 +/- 0.34 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 106 21.53 +/- 0.78 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 960 (1.87, 1.56, 25.02 ppm): 45 chemical-shift based assignments, quality = 0.816, support = 4.83, residual support = 115.5: * O T QB LYS+ 81 - QG LYS+ 81 2.10 +/- 0.02 44.350% * 57.8388% (1.00 10.00 4.52 100.00) = 69.937% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.26 +/- 0.08 28.522% * 26.7248% (0.46 10.00 5.67 158.87) = 20.782% kept O T QB LYS+ 106 - HG2 LYS+ 106 2.29 +/- 0.11 26.808% * 12.6979% (0.22 10.00 5.31 135.17) = 9.281% kept HB3 GLN 90 - QG LYS+ 81 7.59 +/- 1.86 0.047% * 0.0573% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 106 5.99 +/- 0.83 0.113% * 0.0106% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 33 5.97 +/- 0.40 0.089% * 0.0104% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 106 6.44 +/- 0.46 0.062% * 0.0114% (0.20 1.00 0.02 20.24) = 0.000% T QB LYS+ 106 - QG LYS+ 81 14.19 +/- 0.38 0.000% * 0.5771% (1.00 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 18.39 +/- 0.55 0.000% * 0.5582% (0.97 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 10.78 +/- 1.23 0.003% * 0.0157% (0.27 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 17.14 +/- 1.07 0.000% * 0.2763% (0.48 10.00 0.02 0.02) = 0.000% T HB3 PRO 52 - QG LYS+ 81 15.52 +/- 0.86 0.000% * 0.0892% (0.15 10.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 16.73 +/- 0.78 0.000% * 0.1273% (0.22 10.00 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 12.26 +/- 1.21 0.001% * 0.0144% (0.25 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 20.69 +/- 0.61 0.000% * 0.2769% (0.48 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 18.70 +/- 0.67 0.000% * 0.1228% (0.21 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 14.49 +/- 1.57 0.000% * 0.0222% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 16.67 +/- 0.97 0.000% * 0.0420% (0.73 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 15.23 +/- 0.52 0.000% * 0.0217% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 13.97 +/- 0.75 0.001% * 0.0126% (0.22 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 18.33 +/- 1.10 0.000% * 0.0502% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 18.76 +/- 0.43 0.000% * 0.0483% (0.84 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 14.65 +/- 0.85 0.000% * 0.0092% (0.16 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 17.86 +/- 0.94 0.000% * 0.0231% (0.40 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 18.53 +/- 1.37 0.000% * 0.0248% (0.43 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 20.85 +/- 0.34 0.000% * 0.0519% (0.90 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 106 17.99 +/- 0.62 0.000% * 0.0196% (0.03 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 14.70 +/- 1.07 0.000% * 0.0032% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 17.30 +/- 0.67 0.000% * 0.0048% (0.08 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 19.18 +/- 0.47 0.000% * 0.0072% (0.12 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 21.93 +/- 2.15 0.000% * 0.0102% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 27.16 +/- 0.86 0.000% * 0.0463% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 25.15 +/- 1.51 0.000% * 0.0274% (0.47 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 24.15 +/- 1.07 0.000% * 0.0201% (0.35 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 21.95 +/- 1.06 0.000% * 0.0110% (0.19 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 26.30 +/- 0.44 0.000% * 0.0327% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 106 16.87 +/- 0.91 0.000% * 0.0020% (0.03 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 33 28.81 +/- 0.91 0.000% * 0.0427% (0.07 10.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 21.89 +/- 0.56 0.000% * 0.0078% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 33 20.91 +/- 2.42 0.000% * 0.0043% (0.07 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 28.24 +/- 1.58 0.000% * 0.0240% (0.42 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 19.60 +/- 0.79 0.000% * 0.0017% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG LYS+ 81 26.70 +/- 0.71 0.000% * 0.0089% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 23.35 +/- 1.31 0.000% * 0.0037% (0.06 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 26.51 +/- 0.93 0.000% * 0.0069% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.00 A, kept. Peak 961 (1.56, 1.56, 25.02 ppm): 3 diagonal assignments: * QG LYS+ 81 - QG LYS+ 81 (1.00) kept HG2 LYS+ 33 - HG2 LYS+ 33 (0.40) kept HG2 LYS+ 106 - HG2 LYS+ 106 (0.22) kept Peak 962 (1.77, 1.56, 25.02 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 3.73, residual support = 100.0: * O T QD LYS+ 81 - QG LYS+ 81 2.06 +/- 0.03 99.978% * 98.8994% (1.00 10.00 3.73 100.00) = 100.000% kept HB VAL 43 - HG2 LYS+ 106 9.57 +/- 0.94 0.012% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 43 - QG LYS+ 81 12.19 +/- 0.32 0.002% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 43 - HG2 LYS+ 33 13.28 +/- 1.07 0.002% * 0.0469% (0.47 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 106 11.50 +/- 0.42 0.003% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 33 13.80 +/- 1.44 0.001% * 0.0472% (0.48 1.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 106 18.24 +/- 0.85 0.000% * 0.2176% (0.22 10.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 33 22.15 +/- 0.63 0.000% * 0.4735% (0.48 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 33 13.93 +/- 1.00 0.001% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG LYS+ 81 22.82 +/- 0.46 0.000% * 0.0987% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG LYS+ 81 21.48 +/- 0.51 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 106 23.73 +/- 0.70 0.000% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 963 (3.11, 1.56, 25.02 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.73, residual support = 100.0: * O QE LYS+ 81 - QG LYS+ 81 2.20 +/- 0.14 99.995% * 99.4688% (1.00 3.73 100.00) = 100.000% kept HB3 TRP 49 - QG LYS+ 81 12.36 +/- 0.87 0.004% * 0.0934% (0.18 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 106 17.48 +/- 1.07 0.000% * 0.1173% (0.22 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 33 21.59 +/- 0.87 0.000% * 0.2553% (0.48 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 106 23.74 +/- 0.66 0.000% * 0.0205% (0.04 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 33 29.68 +/- 0.57 0.000% * 0.0447% (0.08 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 964 (4.10, 1.77, 29.62 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 100.0: * T HA LYS+ 81 - QD LYS+ 81 3.78 +/- 0.51 99.960% * 99.7133% (1.00 10.00 3.44 100.00) = 100.000% kept HA ARG+ 54 - QD LYS+ 81 18.57 +/- 0.93 0.009% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD LYS+ 81 15.62 +/- 0.42 0.025% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 81 26.81 +/- 0.46 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 115 - QD LYS+ 81 20.86 +/- 0.91 0.004% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - QD LYS+ 81 32.27 +/- 0.89 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QD LYS+ 81 27.97 +/- 0.43 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 965 (1.87, 1.77, 29.62 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 100.0: * O T QB LYS+ 81 - QD LYS+ 81 2.22 +/- 0.17 99.803% * 98.9997% (1.00 10.00 3.74 100.00) = 100.000% kept HB3 GLN 90 - QD LYS+ 81 7.65 +/- 1.95 0.188% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - QD LYS+ 81 15.80 +/- 1.12 0.001% * 0.1528% (0.15 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 81 15.15 +/- 0.78 0.001% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 81 12.60 +/- 1.36 0.004% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 81 17.54 +/- 1.10 0.000% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 81 18.89 +/- 1.13 0.000% * 0.0859% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 81 17.05 +/- 0.50 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 81 20.00 +/- 0.49 0.000% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 81 19.91 +/- 0.72 0.000% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 81 22.12 +/- 0.72 0.000% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 81 28.86 +/- 0.78 0.000% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 81 27.97 +/- 0.48 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 81 23.05 +/- 0.69 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD LYS+ 81 28.10 +/- 0.97 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.41 A violated in 0 structures by 0.01 A, kept. Peak 966 (1.56, 1.77, 29.62 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.73, residual support = 100.0: * O T QG LYS+ 81 - QD LYS+ 81 2.06 +/- 0.03 99.998% * 98.1658% (1.00 10.00 3.73 100.00) = 100.000% kept T HG2 LYS+ 106 - QD LYS+ 81 18.24 +/- 0.85 0.000% * 0.9730% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 81 22.15 +/- 0.63 0.000% * 0.8199% (0.84 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 81 13.99 +/- 0.72 0.001% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 81 20.29 +/- 1.15 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 967 (1.77, 1.77, 29.62 ppm): 1 diagonal assignment: * QD LYS+ 81 - QD LYS+ 81 (1.00) kept Peak 968 (3.11, 1.77, 29.62 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 100.0: * O QE LYS+ 81 - QD LYS+ 81 2.09 +/- 0.02 99.997% * 99.8834% (1.00 3.00 100.00) = 100.000% kept HB3 TRP 49 - QD LYS+ 81 12.22 +/- 1.02 0.003% * 0.1166% (0.18 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 969 (4.10, 3.11, 42.12 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 100.0: * T HA LYS+ 81 - QE LYS+ 81 3.46 +/- 0.52 99.968% * 99.7133% (1.00 10.00 3.44 100.00) = 100.000% kept HA ARG+ 54 - QE LYS+ 81 17.58 +/- 1.27 0.007% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 28 - QE LYS+ 81 15.27 +/- 0.80 0.020% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 81 26.39 +/- 0.72 0.001% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 115 - QE LYS+ 81 19.85 +/- 1.13 0.003% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 124 - QE LYS+ 81 31.32 +/- 1.06 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - QE LYS+ 81 27.00 +/- 0.83 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.04 A, kept. Peak 973 (3.11, 3.11, 42.12 ppm): 1 diagonal assignment: * QE LYS+ 81 - QE LYS+ 81 (1.00) kept Peak 974 (4.20, 4.20, 61.23 ppm): 2 diagonal assignments: * HA SER 82 - HA SER 82 (1.00) kept HA GLU- 25 - HA GLU- 25 (0.20) kept Peak 975 (3.99, 4.20, 61.23 ppm): 20 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 33.5: * O T HB2 SER 82 - HA SER 82 2.70 +/- 0.15 98.959% * 97.1708% (0.95 10.00 2.96 33.50) = 99.999% kept HA GLU- 29 - HA GLU- 25 6.12 +/- 0.28 0.782% * 0.0289% (0.28 1.00 0.02 0.17) = 0.000% T HB2 SER 82 - HA GLU- 25 9.68 +/- 1.01 0.067% * 0.3148% (0.31 10.00 0.02 0.02) = 0.000% HA ALA 88 - HA SER 82 8.07 +/- 0.19 0.146% * 0.0785% (0.76 1.00 0.02 0.02) = 0.000% T HA SER 48 - HA SER 82 16.56 +/- 0.81 0.002% * 0.9717% (0.95 10.00 0.02 0.02) = 0.000% HA GLN 32 - HA GLU- 25 10.57 +/- 0.31 0.029% * 0.0242% (0.24 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA GLU- 25 13.24 +/- 0.27 0.007% * 0.0242% (0.24 1.00 0.02 0.02) = 0.000% T HA SER 48 - HA GLU- 25 20.46 +/- 0.68 0.001% * 0.3148% (0.31 10.00 0.02 0.02) = 0.000% HA GLU- 29 - HA SER 82 16.74 +/- 0.70 0.002% * 0.0891% (0.87 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HA GLU- 25 19.23 +/- 0.50 0.001% * 0.1368% (0.13 10.00 0.02 0.02) = 0.000% T HA VAL 70 - HA SER 82 23.92 +/- 0.37 0.000% * 0.4223% (0.41 10.00 0.02 0.02) = 0.000% HA GLN 32 - HA SER 82 19.11 +/- 0.66 0.001% * 0.0746% (0.73 1.00 0.02 0.02) = 0.000% HA VAL 18 - HA GLU- 25 17.32 +/- 0.45 0.001% * 0.0298% (0.29 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA SER 82 19.35 +/- 0.56 0.001% * 0.0540% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 18 - HA SER 82 21.24 +/- 0.49 0.000% * 0.0921% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 88 - HA GLU- 25 17.78 +/- 0.47 0.001% * 0.0254% (0.25 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 82 22.46 +/- 0.67 0.000% * 0.0746% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA SER 82 26.74 +/- 0.67 0.000% * 0.0422% (0.41 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA GLU- 25 25.01 +/- 0.45 0.000% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% HA GLN 116 - HA GLU- 25 28.71 +/- 0.44 0.000% * 0.0137% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.01 A, kept. Peak 976 (3.85, 4.20, 61.23 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 33.5: * O T HB3 SER 82 - HA SER 82 2.98 +/- 0.05 99.657% * 98.8194% (1.00 10.00 2.00 33.50) = 99.999% kept T HB3 SER 82 - HA GLU- 25 9.08 +/- 0.78 0.146% * 0.3201% (0.32 10.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 82 10.03 +/- 0.29 0.071% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA GLU- 25 9.34 +/- 0.26 0.108% * 0.0181% (0.18 1.00 0.02 0.02) = 0.000% T HB2 CYS 53 - HA SER 82 19.81 +/- 0.90 0.001% * 0.1956% (0.20 10.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 82 18.31 +/- 0.71 0.002% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HB THR 39 - HA GLU- 25 16.52 +/- 0.41 0.004% * 0.0267% (0.27 1.00 0.02 0.02) = 0.000% QB SER 13 - HA GLU- 25 19.27 +/- 2.70 0.003% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 82 20.19 +/- 0.65 0.001% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA GLU- 25 17.04 +/- 0.31 0.003% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA GLU- 25 18.09 +/- 0.37 0.002% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 82 23.11 +/- 0.65 0.000% * 0.0825% (0.84 1.00 0.02 0.02) = 0.000% T HB2 CYS 53 - HA GLU- 25 23.46 +/- 0.83 0.000% * 0.0634% (0.06 10.00 0.02 0.02) = 0.000% QB SER 13 - HA SER 82 27.02 +/- 2.54 0.000% * 0.0857% (0.87 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 82 25.01 +/- 0.60 0.000% * 0.0679% (0.69 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 82 22.93 +/- 0.62 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HA GLU- 25 26.41 +/- 0.45 0.000% * 0.0207% (0.21 1.00 0.02 0.02) = 0.000% HB THR 118 - HA GLU- 25 25.80 +/- 0.43 0.000% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 977 (4.20, 3.99, 61.93 ppm): 15 chemical-shift based assignments, quality = 0.946, support = 2.96, residual support = 33.5: * O T HA SER 82 - HB2 SER 82 2.70 +/- 0.15 99.873% * 97.8439% (0.95 10.00 2.96 33.50) = 100.000% kept T HA GLU- 25 - HB2 SER 82 9.68 +/- 1.01 0.067% * 0.5935% (0.57 10.00 0.02 0.02) = 0.000% T HA SER 82 - HA SER 48 16.56 +/- 0.81 0.002% * 0.5372% (0.52 10.00 0.02 0.02) = 0.000% HA CYS 53 - HA SER 48 10.41 +/- 0.23 0.032% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% T HA GLU- 25 - HA SER 48 20.46 +/- 0.68 0.001% * 0.3259% (0.32 10.00 0.02 0.02) = 0.000% T HA GLU- 25 - HA VAL 70 19.23 +/- 0.50 0.001% * 0.2061% (0.20 10.00 0.02 0.02) = 0.000% HA ILE 19 - HA VAL 70 12.94 +/- 0.30 0.009% * 0.0128% (0.12 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HA VAL 70 12.76 +/- 0.29 0.010% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% T HA SER 82 - HA VAL 70 23.92 +/- 0.37 0.000% * 0.3397% (0.33 10.00 0.02 0.02) = 0.000% HA ILE 19 - HA SER 48 15.33 +/- 0.79 0.003% * 0.0202% (0.19 1.00 0.02 0.02) = 0.000% HA ILE 19 - HB2 SER 82 19.38 +/- 0.88 0.001% * 0.0367% (0.36 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HA SER 48 20.31 +/- 0.82 0.001% * 0.0149% (0.14 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 SER 82 21.04 +/- 0.62 0.000% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HA CYS 53 - HA VAL 70 20.35 +/- 0.79 0.001% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HB2 SER 82 27.75 +/- 0.86 0.000% * 0.0272% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 978 (3.99, 3.99, 61.93 ppm): 3 diagonal assignments: * HB2 SER 82 - HB2 SER 82 (0.89) kept HA SER 48 - HA SER 48 (0.49) kept HA VAL 70 - HA VAL 70 (0.14) kept Peak 979 (3.85, 3.99, 61.93 ppm): 27 chemical-shift based assignments, quality = 0.946, support = 2.38, residual support = 33.5: * O T HB3 SER 82 - HB2 SER 82 1.75 +/- 0.00 99.719% * 96.7159% (0.95 10.00 2.38 33.50) = 100.000% kept HB THR 39 - HA VAL 70 4.87 +/- 0.39 0.247% * 0.0281% (0.27 1.00 0.02 0.02) = 0.000% T HB3 SER 37 - HA VAL 70 7.88 +/- 0.50 0.013% * 0.2307% (0.23 10.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA SER 48 8.90 +/- 0.36 0.006% * 0.3435% (0.34 10.00 0.02 0.02) = 0.000% T QB SER 13 - HA VAL 70 14.77 +/- 1.99 0.000% * 0.2913% (0.28 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HA SER 48 8.07 +/- 0.42 0.011% * 0.0105% (0.10 1.00 0.02 0.02) = 0.000% T HB3 SER 82 - HA SER 48 16.72 +/- 0.68 0.000% * 0.5310% (0.52 10.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 82 11.86 +/- 0.32 0.001% * 0.0664% (0.65 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA VAL 70 11.14 +/- 0.49 0.002% * 0.0190% (0.19 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HB2 SER 82 21.62 +/- 0.69 0.000% * 0.6257% (0.61 10.00 0.02 0.02) = 0.000% HA ILE 89 - HA SER 48 14.51 +/- 1.12 0.000% * 0.0365% (0.36 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB2 SER 82 16.76 +/- 1.14 0.000% * 0.0548% (0.54 1.00 0.02 0.02) = 0.000% T HB3 SER 82 - HA VAL 70 22.76 +/- 0.62 0.000% * 0.3358% (0.33 10.00 0.02 0.02) = 0.000% HB THR 118 - HA VAL 70 14.97 +/- 0.57 0.000% * 0.0104% (0.10 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 SER 82 22.12 +/- 1.28 0.000% * 0.0808% (0.79 1.00 0.02 0.02) = 0.000% T HD3 PRO 52 - HA VAL 70 26.10 +/- 0.64 0.000% * 0.2172% (0.21 10.00 0.02 0.02) = 0.000% QB SER 13 - HA SER 48 23.68 +/- 2.64 0.000% * 0.0461% (0.45 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 SER 82 23.76 +/- 1.25 0.000% * 0.0664% (0.65 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 SER 82 25.77 +/- 2.53 0.000% * 0.0839% (0.82 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA VAL 70 20.68 +/- 0.37 0.000% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HA GLN 30 - HA SER 48 22.04 +/- 0.78 0.000% * 0.0301% (0.29 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 SER 82 20.72 +/- 0.83 0.000% * 0.0191% (0.19 1.00 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 82 23.93 +/- 0.88 0.000% * 0.0299% (0.29 1.00 0.02 0.02) = 0.000% HB THR 39 - HA SER 48 26.13 +/- 0.59 0.000% * 0.0444% (0.43 1.00 0.02 0.02) = 0.000% HB THR 118 - HA SER 48 22.33 +/- 0.49 0.000% * 0.0164% (0.16 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HA VAL 70 21.13 +/- 0.79 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 48 28.60 +/- 0.68 0.000% * 0.0365% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 980 (4.20, 3.85, 61.93 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 33.5: * O T HA SER 82 - HB3 SER 82 2.98 +/- 0.05 99.851% * 99.1601% (1.00 10.00 2.00 33.50) = 99.999% kept T HA GLU- 25 - HB3 SER 82 9.08 +/- 0.78 0.146% * 0.6014% (0.61 10.00 0.02 0.02) = 0.001% T HA CYS 53 - HB3 SER 82 20.62 +/- 0.58 0.001% * 0.1737% (0.18 10.00 0.02 0.02) = 0.000% HA ILE 19 - HB3 SER 82 18.62 +/- 0.77 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 62 - HB3 SER 82 27.12 +/- 0.63 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 981 (3.99, 3.85, 61.93 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 2.38, residual support = 33.5: * O T HB2 SER 82 - HB3 SER 82 1.75 +/- 0.00 99.997% * 97.6038% (0.95 10.00 2.38 33.50) = 100.000% kept HA ALA 88 - HB3 SER 82 10.41 +/- 0.31 0.002% * 0.0789% (0.76 1.00 0.02 0.02) = 0.000% T HA SER 48 - HB3 SER 82 16.72 +/- 0.68 0.000% * 0.9760% (0.95 10.00 0.02 0.02) = 0.000% HA GLU- 29 - HB3 SER 82 14.22 +/- 0.83 0.000% * 0.0895% (0.87 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HB3 SER 82 20.33 +/- 0.48 0.000% * 0.5429% (0.53 10.00 0.02 0.02) = 0.000% HA GLN 32 - HB3 SER 82 17.06 +/- 0.83 0.000% * 0.0749% (0.73 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HB3 SER 82 22.76 +/- 0.62 0.000% * 0.4242% (0.41 10.00 0.02 0.02) = 0.000% HA VAL 18 - HB3 SER 82 19.98 +/- 0.74 0.000% * 0.0925% (0.90 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 SER 82 20.32 +/- 0.88 0.000% * 0.0749% (0.73 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 82 27.19 +/- 0.61 0.000% * 0.0424% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 982 (3.85, 3.85, 61.93 ppm): 1 diagonal assignment: * HB3 SER 82 - HB3 SER 82 (1.00) kept Peak 983 (3.81, 3.81, 65.84 ppm): 1 diagonal assignment: * HA VAL 83 - HA VAL 83 (1.00) kept Peak 984 (1.66, 3.81, 65.84 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 3.97, residual support = 86.7: * O T HB VAL 83 - HA VAL 83 2.97 +/- 0.08 99.972% * 96.5761% (0.90 10.00 3.97 86.70) = 100.000% kept T HD2 LYS+ 74 - HA VAL 83 14.04 +/- 0.76 0.010% * 0.8230% (0.76 10.00 0.02 0.02) = 0.000% T QB ALA 57 - HA VAL 83 17.00 +/- 0.87 0.003% * 0.4828% (0.45 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA VAL 83 20.69 +/- 0.54 0.001% * 0.8230% (0.76 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA VAL 83 23.14 +/- 0.81 0.000% * 1.0187% (0.95 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA VAL 83 15.46 +/- 1.41 0.006% * 0.0404% (0.38 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA VAL 83 16.69 +/- 0.87 0.003% * 0.0213% (0.20 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA VAL 83 21.92 +/- 0.58 0.001% * 0.1039% (0.97 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA VAL 83 17.36 +/- 0.43 0.003% * 0.0240% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA VAL 83 23.46 +/- 0.72 0.000% * 0.0443% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA VAL 83 26.62 +/- 0.90 0.000% * 0.0213% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA VAL 83 27.44 +/- 1.17 0.000% * 0.0213% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 985 (0.60, 3.81, 65.84 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 4.24, residual support = 86.7: * O T QG1 VAL 83 - HA VAL 83 2.28 +/- 0.13 99.111% * 99.5865% (0.87 10.00 4.24 86.70) = 99.999% kept QD2 LEU 80 - HA VAL 83 5.61 +/- 0.98 0.749% * 0.0919% (0.80 1.00 0.02 0.02) = 0.001% QG2 ILE 89 - HA VAL 83 7.15 +/- 0.12 0.111% * 0.0286% (0.25 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA VAL 83 9.25 +/- 0.64 0.026% * 0.0472% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 83 15.98 +/- 0.67 0.001% * 0.1108% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 83 15.50 +/- 0.98 0.001% * 0.0472% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 83 17.86 +/- 0.87 0.000% * 0.0877% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 986 (0.08, 3.81, 65.84 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.34, residual support = 86.7: * O T QG2 VAL 83 - HA VAL 83 2.61 +/- 0.22 99.242% * 99.8380% (1.00 10.00 4.34 86.70) = 99.999% kept QD1 ILE 89 - HA VAL 83 6.20 +/- 0.28 0.646% * 0.0895% (0.90 1.00 0.02 0.02) = 0.001% QD2 LEU 31 - HA VAL 83 8.43 +/- 0.65 0.112% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 987 (3.81, 1.66, 32.03 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 3.97, residual support = 86.7: * O T HA VAL 83 - HB VAL 83 2.97 +/- 0.08 99.992% * 97.8171% (0.90 10.00 3.97 86.70) = 100.000% kept T HA GLU- 100 - HB VAL 83 17.74 +/- 0.74 0.002% * 0.9760% (0.89 10.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB VAL 83 20.32 +/- 0.84 0.001% * 0.9695% (0.89 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HB VAL 83 20.19 +/- 0.53 0.001% * 0.1936% (0.18 10.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB VAL 83 16.50 +/- 0.88 0.004% * 0.0439% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 988 (1.66, 1.66, 32.03 ppm): 1 diagonal assignment: * HB VAL 83 - HB VAL 83 (0.80) kept Peak 989 (0.60, 1.66, 32.03 ppm): 7 chemical-shift based assignments, quality = 0.778, support = 4.3, residual support = 86.7: * O T QG1 VAL 83 - HB VAL 83 2.13 +/- 0.01 83.790% * 99.5865% (0.78 10.00 4.30 86.70) = 99.982% kept QD2 LEU 80 - HB VAL 83 3.49 +/- 0.91 16.060% * 0.0919% (0.72 1.00 0.02 0.02) = 0.018% QG2 ILE 89 - HB VAL 83 6.51 +/- 0.33 0.114% * 0.0286% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB VAL 83 7.98 +/- 0.63 0.034% * 0.0472% (0.37 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 83 16.50 +/- 0.75 0.000% * 0.1108% (0.87 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 83 14.69 +/- 1.00 0.001% * 0.0472% (0.37 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 83 17.02 +/- 0.97 0.000% * 0.0877% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 990 (0.08, 1.66, 32.03 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 4.4, residual support = 86.7: * O T QG2 VAL 83 - HB VAL 83 2.13 +/- 0.01 99.735% * 99.8380% (0.90 10.00 4.40 86.70) = 100.000% kept QD1 ILE 89 - HB VAL 83 5.95 +/- 0.40 0.230% * 0.0895% (0.80 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HB VAL 83 8.19 +/- 0.60 0.035% * 0.0725% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 991 (3.81, 0.60, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.24, residual support = 86.7: * O T HA VAL 83 - QG1 VAL 83 2.28 +/- 0.13 99.995% * 99.7372% (0.87 10.00 4.24 86.70) = 100.000% kept HA GLU- 100 - QG1 VAL 83 13.64 +/- 0.90 0.002% * 0.0995% (0.87 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - QG1 VAL 83 15.32 +/- 0.71 0.001% * 0.0447% (0.39 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - QG1 VAL 83 18.19 +/- 0.77 0.000% * 0.0989% (0.86 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QG1 VAL 83 15.67 +/- 0.78 0.001% * 0.0197% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 992 (1.66, 0.60, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.778, support = 4.3, residual support = 86.7: * O T HB VAL 83 - QG1 VAL 83 2.13 +/- 0.01 99.985% * 99.3915% (0.78 10.00 4.30 86.70) = 100.000% kept HD2 LYS+ 74 - QG1 VAL 83 10.81 +/- 0.76 0.007% * 0.0847% (0.66 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG1 VAL 83 13.39 +/- 1.53 0.002% * 0.0416% (0.33 1.00 0.02 0.02) = 0.000% QB ALA 57 - QG1 VAL 83 13.81 +/- 0.83 0.001% * 0.0497% (0.39 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QG1 VAL 83 12.35 +/- 0.81 0.003% * 0.0219% (0.17 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QG1 VAL 83 16.62 +/- 0.72 0.000% * 0.0847% (0.66 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QG1 VAL 83 18.26 +/- 0.85 0.000% * 0.1048% (0.82 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG1 VAL 83 18.62 +/- 0.82 0.000% * 0.1070% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG1 VAL 83 14.86 +/- 0.36 0.001% * 0.0247% (0.19 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG1 VAL 83 20.67 +/- 0.71 0.000% * 0.0456% (0.36 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG1 VAL 83 22.11 +/- 0.86 0.000% * 0.0219% (0.17 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QG1 VAL 83 22.72 +/- 1.11 0.000% * 0.0219% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 993 (0.60, 0.60, 22.78 ppm): 1 diagonal assignment: * QG1 VAL 83 - QG1 VAL 83 (0.75) kept Peak 994 (0.08, 0.60, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 4.69, residual support = 86.7: * O T QG2 VAL 83 - QG1 VAL 83 2.07 +/- 0.04 99.544% * 99.0399% (0.87 10.00 4.69 86.70) = 99.998% kept T QD1 ILE 89 - QG1 VAL 83 5.94 +/- 0.51 0.213% * 0.8882% (0.78 10.00 0.02 0.02) = 0.002% QD2 LEU 31 - QG1 VAL 83 5.94 +/- 0.71 0.243% * 0.0719% (0.63 1.00 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 A, kept. Peak 995 (3.81, 0.08, 20.84 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.34, residual support = 86.7: * O T HA VAL 83 - QG2 VAL 83 2.61 +/- 0.22 99.981% * 99.7372% (1.00 10.00 4.34 86.70) = 100.000% kept HA GLU- 100 - QG2 VAL 83 13.15 +/- 0.63 0.007% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - QG2 VAL 83 13.47 +/- 0.81 0.007% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - QG2 VAL 83 16.13 +/- 0.72 0.002% * 0.0989% (0.99 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QG2 VAL 83 15.29 +/- 0.41 0.003% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 996 (1.66, 0.08, 20.84 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 4.4, residual support = 86.7: * O T HB VAL 83 - QG2 VAL 83 2.13 +/- 0.01 99.970% * 99.3915% (0.90 10.00 4.40 86.70) = 100.000% kept HD2 LYS+ 74 - QG2 VAL 83 9.15 +/- 0.66 0.018% * 0.0847% (0.76 1.00 0.02 0.02) = 0.000% QB ALA 57 - QG2 VAL 83 12.21 +/- 0.84 0.003% * 0.0497% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG2 VAL 83 12.75 +/- 0.88 0.002% * 0.0416% (0.38 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QG2 VAL 83 12.43 +/- 0.79 0.003% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG2 VAL 83 12.74 +/- 0.37 0.002% * 0.0247% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG2 VAL 83 16.59 +/- 0.48 0.000% * 0.1070% (0.97 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QG2 VAL 83 16.96 +/- 0.68 0.000% * 0.1048% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QG2 VAL 83 16.33 +/- 0.42 0.000% * 0.0847% (0.76 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG2 VAL 83 18.36 +/- 0.61 0.000% * 0.0456% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG2 VAL 83 20.14 +/- 0.78 0.000% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QG2 VAL 83 20.79 +/- 0.99 0.000% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 997 (0.60, 0.08, 20.84 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 4.69, residual support = 86.7: * O T QG1 VAL 83 - QG2 VAL 83 2.07 +/- 0.04 94.770% * 99.3306% (0.87 10.00 4.69 86.70) = 99.994% kept QD2 LEU 80 - QG2 VAL 83 3.80 +/- 0.71 4.316% * 0.0917% (0.80 1.00 0.02 0.02) = 0.004% T QG2 ILE 89 - QG2 VAL 83 4.85 +/- 0.37 0.654% * 0.2855% (0.25 10.00 0.02 0.02) = 0.002% QD1 LEU 73 - QG2 VAL 83 5.77 +/- 0.55 0.251% * 0.0471% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - QG2 VAL 83 12.20 +/- 0.66 0.002% * 0.1105% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - QG2 VAL 83 11.00 +/- 0.80 0.005% * 0.0471% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 83 13.13 +/- 0.81 0.002% * 0.0875% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 998 (0.08, 0.08, 20.84 ppm): 1 diagonal assignment: * QG2 VAL 83 - QG2 VAL 83 (1.00) kept Peak 999 (3.68, 3.68, 55.33 ppm): 1 diagonal assignment: * HA ALA 84 - HA ALA 84 (0.93) kept Peak 1000 (1.35, 3.68, 55.33 ppm): 17 chemical-shift based assignments, quality = 0.931, support = 2.72, residual support = 17.5: * O T QB ALA 84 - HA ALA 84 2.12 +/- 0.01 99.762% * 99.1332% (0.93 10.00 2.72 17.49) = 100.000% kept HB3 LEU 80 - HA ALA 84 6.28 +/- 0.89 0.216% * 0.0746% (0.70 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 84 10.79 +/- 0.37 0.006% * 0.0948% (0.89 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 84 11.60 +/- 0.83 0.004% * 0.1025% (0.96 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 84 11.62 +/- 0.43 0.004% * 0.0972% (0.91 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 84 12.44 +/- 0.51 0.003% * 0.0422% (0.40 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 84 14.10 +/- 0.43 0.001% * 0.0582% (0.55 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 84 12.70 +/- 0.48 0.002% * 0.0229% (0.21 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 84 17.47 +/- 0.35 0.000% * 0.0858% (0.81 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 84 14.29 +/- 0.33 0.001% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 84 17.10 +/- 0.84 0.000% * 0.0500% (0.47 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 84 18.31 +/- 1.03 0.000% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA ALA 84 24.06 +/- 0.82 0.000% * 0.1018% (0.96 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 84 20.10 +/- 0.32 0.000% * 0.0256% (0.24 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 84 21.01 +/- 0.63 0.000% * 0.0317% (0.30 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 84 23.05 +/- 0.95 0.000% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 84 23.95 +/- 0.58 0.000% * 0.0180% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1001 (3.68, 1.35, 18.25 ppm): 5 chemical-shift based assignments, quality = 0.931, support = 2.72, residual support = 17.5: * O T HA ALA 84 - QB ALA 84 2.12 +/- 0.01 99.992% * 99.6067% (0.93 10.00 2.72 17.49) = 100.000% kept HA2 GLY 109 - QB ALA 84 11.08 +/- 0.74 0.005% * 0.0862% (0.81 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QB ALA 84 13.33 +/- 0.41 0.002% * 0.1030% (0.96 1.00 0.02 0.02) = 0.000% HA ILE 119 - QB ALA 84 17.03 +/- 0.50 0.000% * 0.1012% (0.95 1.00 0.02 0.02) = 0.000% HA THR 118 - QB ALA 84 17.22 +/- 0.51 0.000% * 0.1030% (0.96 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1002 (1.35, 1.35, 18.25 ppm): 1 diagonal assignment: * QB ALA 84 - QB ALA 84 (0.93) kept Peak 1003 (4.28, 4.28, 61.37 ppm): 1 diagonal assignment: * HA SER 85 - HA SER 85 (1.00) kept Peak 1004 (3.96, 4.28, 61.37 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 2.28, residual support = 18.1: * O T QB SER 85 - HA SER 85 2.35 +/- 0.08 61.589% * 98.0072% (1.00 10.00 2.28 18.07) = 99.983% kept HA ALA 88 - HA SER 85 2.55 +/- 0.16 38.393% * 0.0272% (0.28 1.00 0.02 0.02) = 0.017% HB THR 94 - HA SER 85 9.41 +/- 0.50 0.016% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% T QB SER 48 - HA SER 85 14.57 +/- 1.05 0.001% * 0.5944% (0.61 10.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HA SER 85 17.26 +/- 0.57 0.000% * 0.4771% (0.49 10.00 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 85 21.15 +/- 0.58 0.000% * 0.3343% (0.34 10.00 0.02 0.02) = 0.000% T QB SER 117 - HA SER 85 20.27 +/- 0.91 0.000% * 0.1512% (0.15 10.00 0.02 0.02) = 0.000% HA SER 48 - HA SER 85 16.89 +/- 0.93 0.000% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA GLN 32 - HA SER 85 20.85 +/- 0.52 0.000% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 85 26.27 +/- 0.79 0.000% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 85 27.69 +/- 0.54 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 85 28.83 +/- 0.75 0.000% * 0.0980% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 85 25.17 +/- 0.92 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1005 (4.28, 3.96, 63.04 ppm): 36 chemical-shift based assignments, quality = 0.998, support = 2.28, residual support = 18.0: * O T HA SER 85 - QB SER 85 2.35 +/- 0.08 96.206% * 91.5905% (1.00 10.00 2.28 18.07) = 99.821% kept HA ASP- 86 - QB SER 85 4.19 +/- 0.21 3.303% * 4.7868% (0.38 1.00 2.79 13.31) = 0.179% HB THR 77 - QB SER 48 6.64 +/- 0.76 0.268% * 0.0223% (0.24 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 48 8.62 +/- 0.52 0.043% * 0.1087% (0.12 10.00 0.02 0.02) = 0.000% HB THR 77 - QB SER 85 8.75 +/- 0.67 0.039% * 0.0916% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 48 7.92 +/- 0.95 0.099% * 0.0153% (0.17 1.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 85 14.99 +/- 0.43 0.001% * 0.8978% (0.98 10.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 85 9.93 +/- 0.44 0.018% * 0.0629% (0.69 1.00 0.02 0.02) = 0.000% T HA SER 85 - QB SER 48 14.57 +/- 1.05 0.002% * 0.2233% (0.24 10.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 117 13.68 +/- 0.56 0.003% * 0.1385% (0.15 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 85 13.12 +/- 0.27 0.003% * 0.0908% (0.99 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 19.10 +/- 0.61 0.000% * 0.4458% (0.49 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 48 13.29 +/- 0.35 0.003% * 0.0221% (0.24 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 85 22.88 +/- 0.39 0.000% * 0.5555% (0.61 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 117 13.44 +/- 0.28 0.003% * 0.0140% (0.15 1.00 0.02 0.02) = 0.000% T HA SER 85 - QB SER 117 20.27 +/- 0.91 0.000% * 0.1413% (0.15 10.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 117 19.02 +/- 0.64 0.000% * 0.0857% (0.09 10.00 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 48 22.80 +/- 0.53 0.000% * 0.2189% (0.24 10.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 19.43 +/- 0.62 0.000% * 0.0688% (0.08 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 12.83 +/- 0.40 0.004% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 13.74 +/- 0.61 0.003% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 18.68 +/- 0.60 0.000% * 0.0204% (0.22 1.00 0.02 0.02) = 0.000% T HA THR 39 - QB SER 48 26.57 +/- 0.56 0.000% * 0.1355% (0.15 10.00 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 48 17.59 +/- 0.87 0.001% * 0.0084% (0.09 1.00 0.02 0.02) = 0.000% HB THR 77 - QB SER 117 20.10 +/- 0.55 0.000% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 85 31.22 +/- 3.97 0.000% * 0.0898% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 85 26.51 +/- 0.80 0.000% * 0.0283% (0.31 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 48 28.66 +/- 3.75 0.000% * 0.0219% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 85 29.64 +/- 2.52 0.000% * 0.0377% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 117 20.90 +/- 0.66 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 48 22.73 +/- 1.24 0.000% * 0.0069% (0.08 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 117 25.25 +/- 0.36 0.000% * 0.0097% (0.11 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 48 26.74 +/- 2.85 0.000% * 0.0092% (0.10 1.00 0.02 0.02) = 0.000% HA MET 11 - QB SER 117 32.47 +/- 2.41 0.000% * 0.0139% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 117 26.23 +/- 0.62 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB SER 117 30.41 +/- 1.51 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1006 (3.96, 3.96, 63.04 ppm): 3 diagonal assignments: * QB SER 85 - QB SER 85 (1.00) kept QB SER 48 - QB SER 48 (0.15) kept QB SER 117 - QB SER 117 (0.02) kept Peak 1007 (4.30, 4.30, 57.50 ppm): 1 diagonal assignment: * HA ASP- 86 - HA ASP- 86 (1.00) kept Peak 1008 (2.94, 4.30, 57.50 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.36, residual support = 41.0: * O T HB2 ASP- 86 - HA ASP- 86 3.01 +/- 0.05 99.977% * 99.6568% (1.00 10.00 3.36 40.96) = 100.000% kept HB2 ASN 28 - HA ASP- 86 13.17 +/- 0.62 0.015% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA ASP- 86 17.93 +/- 1.07 0.002% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 86 19.58 +/- 1.49 0.002% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASP- 86 16.54 +/- 0.35 0.004% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 86 25.74 +/- 1.06 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1009 (2.44, 4.30, 57.50 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 41.0: * O T HB3 ASP- 86 - HA ASP- 86 2.66 +/- 0.12 99.953% * 98.9853% (1.00 10.00 2.00 40.96) = 100.000% kept HG3 MET 96 - HA ASP- 86 10.42 +/- 0.57 0.031% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA ASP- 86 11.89 +/- 0.31 0.013% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 86 17.51 +/- 0.74 0.001% * 0.0955% (0.97 1.00 0.02 0.02) = 0.000% T HB3 ASP- 62 - HA ASP- 86 25.90 +/- 0.47 0.000% * 0.7565% (0.76 10.00 0.02 0.02) = 0.000% HB VAL 107 - HA ASP- 86 16.77 +/- 0.54 0.002% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HA ASP- 86 22.55 +/- 0.57 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 86 22.93 +/- 0.78 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1010 (4.30, 2.94, 40.49 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.36, residual support = 41.0: * O T HA ASP- 86 - HB2 ASP- 86 3.01 +/- 0.05 97.572% * 99.5343% (1.00 10.00 3.36 40.96) = 99.999% kept HA SER 85 - HB2 ASP- 86 5.63 +/- 0.16 2.322% * 0.0374% (0.38 1.00 0.02 13.31) = 0.001% HA ASP- 44 - HB2 ASP- 86 11.29 +/- 0.36 0.036% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HB THR 77 - HB2 ASP- 86 11.54 +/- 0.45 0.032% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 86 11.60 +/- 0.49 0.032% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB2 ASP- 86 15.73 +/- 0.46 0.005% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB2 ASP- 86 25.53 +/- 1.02 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 86 28.96 +/- 2.77 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 ASP- 86 30.76 +/- 4.38 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1011 (2.94, 2.94, 40.49 ppm): 1 diagonal assignment: * HB2 ASP- 86 - HB2 ASP- 86 (1.00) kept Peak 1012 (2.44, 2.94, 40.49 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.73, residual support = 41.0: * O T HB3 ASP- 86 - HB2 ASP- 86 1.75 +/- 0.00 99.987% * 99.6638% (1.00 10.00 2.73 40.96) = 100.000% kept HG3 MET 96 - HB2 ASP- 86 8.54 +/- 0.75 0.009% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 ASP- 86 9.74 +/- 0.35 0.003% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 86 15.48 +/- 0.53 0.000% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB2 ASP- 86 15.07 +/- 0.53 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 ASP- 86 20.82 +/- 0.64 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 ASP- 86 23.43 +/- 0.55 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 86 21.08 +/- 0.75 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 1013 (4.30, 2.44, 40.49 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 41.0: * O T HA ASP- 86 - HB3 ASP- 86 2.66 +/- 0.12 99.182% * 99.5343% (1.00 10.00 2.00 40.96) = 100.000% kept HA SER 85 - HB3 ASP- 86 6.01 +/- 0.34 0.773% * 0.0374% (0.38 1.00 0.02 13.31) = 0.000% HA ASP- 44 - HB3 ASP- 86 12.21 +/- 0.59 0.012% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 86 11.86 +/- 1.27 0.019% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB THR 77 - HB3 ASP- 86 12.32 +/- 0.83 0.011% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA LEU 104 - HB3 ASP- 86 16.02 +/- 1.29 0.003% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 86 26.02 +/- 1.12 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 86 29.33 +/- 2.82 0.000% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 86 31.13 +/- 4.45 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1014 (2.94, 2.44, 40.49 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.73, residual support = 41.0: * O T HB2 ASP- 86 - HB3 ASP- 86 1.75 +/- 0.00 99.998% * 99.6568% (1.00 10.00 2.73 40.96) = 100.000% kept HB2 ASN 28 - HB3 ASP- 86 11.13 +/- 0.55 0.002% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HB3 ASP- 86 16.14 +/- 1.20 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 86 17.55 +/- 1.48 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASP- 86 15.51 +/- 0.85 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 86 23.96 +/- 1.14 0.000% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 1015 (2.44, 2.44, 40.49 ppm): 1 diagonal assignment: * HB3 ASP- 86 - HB3 ASP- 86 (1.00) kept Peak 1016 (4.34, 4.34, 57.63 ppm): 1 diagonal assignment: * HA TRP 87 - HA TRP 87 (1.00) kept Peak 1017 (3.41, 4.34, 57.63 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 65.7: * O T HB2 TRP 87 - HA TRP 87 2.27 +/- 0.01 99.999% * 99.9010% (1.00 10.00 4.31 65.69) = 100.000% kept HB2 PHE 60 - HA TRP 87 16.95 +/- 0.60 0.001% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1018 (2.50, 4.34, 57.63 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 65.7: * O T HB3 TRP 87 - HA TRP 87 2.97 +/- 0.01 99.997% * 99.8563% (1.00 10.00 4.26 65.69) = 100.000% kept HG2 GLU- 25 - HA TRP 87 17.50 +/- 0.73 0.002% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA TRP 87 22.44 +/- 0.81 0.001% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.08 A, kept. Peak 1019 (4.34, 3.41, 28.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 65.7: * O T HA TRP 87 - HB2 TRP 87 2.27 +/- 0.01 99.994% * 99.8808% (1.00 10.00 4.31 65.69) = 100.000% kept HA LEU 104 - HB2 TRP 87 11.82 +/- 0.49 0.005% * 0.0411% (0.41 1.00 0.02 0.02) = 0.000% HA PHE 59 - HB2 TRP 87 17.54 +/- 0.66 0.000% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB2 TRP 87 26.01 +/- 0.91 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1020 (3.41, 3.41, 28.05 ppm): 1 diagonal assignment: * HB2 TRP 87 - HB2 TRP 87 (1.00) kept Peak 1021 (2.50, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 65.7: * O T HB3 TRP 87 - HB2 TRP 87 1.75 +/- 0.00 100.000% * 99.8563% (1.00 10.00 3.97 65.69) = 100.000% kept HG2 GLU- 25 - HB2 TRP 87 17.63 +/- 0.68 0.000% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 TRP 87 20.40 +/- 0.77 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 1022 (4.34, 2.50, 28.05 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 65.7: * O T HA TRP 87 - HB3 TRP 87 2.97 +/- 0.01 99.984% * 99.3033% (1.00 10.00 4.26 65.69) = 100.000% kept T HA PHE 59 - HB3 TRP 87 17.31 +/- 0.65 0.003% * 0.6424% (0.65 10.00 0.02 0.02) = 0.000% HA LEU 104 - HB3 TRP 87 13.30 +/- 0.45 0.013% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 TRP 87 25.72 +/- 0.83 0.000% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1023 (3.41, 2.50, 28.05 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 65.7: * O T HB2 TRP 87 - HB3 TRP 87 1.75 +/- 0.00 100.000% * 99.9010% (1.00 10.00 3.97 65.69) = 100.000% kept HB2 PHE 60 - HB3 TRP 87 14.24 +/- 0.58 0.000% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 1024 (2.50, 2.50, 28.05 ppm): 1 diagonal assignment: * HB3 TRP 87 - HB3 TRP 87 (1.00) kept Peak 1025 (3.98, 3.98, 52.68 ppm): 1 diagonal assignment: * HA ALA 88 - HA ALA 88 (1.00) kept Peak 1026 (1.31, 3.98, 52.68 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.14, residual support = 11.3: * O T QB ALA 88 - HA ALA 88 2.11 +/- 0.01 99.968% * 99.6403% (1.00 10.00 2.14 11.31) = 100.000% kept QG2 THR 77 - HA ALA 88 8.45 +/- 0.64 0.027% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 88 11.70 +/- 0.76 0.004% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 88 16.42 +/- 1.00 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 88 17.67 +/- 0.46 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 88 22.00 +/- 0.39 0.000% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 88 26.52 +/- 0.69 0.000% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 88 21.08 +/- 0.43 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1027 (3.98, 1.31, 16.77 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 2.14, residual support = 11.3: * O T HA ALA 88 - QB ALA 88 2.11 +/- 0.01 99.646% * 97.3461% (1.00 10.00 2.14 11.31) = 100.000% kept QB SER 85 - QB ALA 88 5.44 +/- 0.12 0.344% * 0.0271% (0.28 1.00 0.02 0.02) = 0.000% T HB2 SER 82 - QB ALA 88 10.36 +/- 0.41 0.007% * 0.5511% (0.57 10.00 0.02 0.02) = 0.000% T HD2 PRO 52 - QB ALA 88 14.61 +/- 0.67 0.001% * 0.8986% (0.92 10.00 0.02 0.02) = 0.000% T HA SER 48 - QB ALA 88 16.01 +/- 0.96 0.001% * 0.8986% (0.92 10.00 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 88 18.43 +/- 0.46 0.000% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 18 - QB ALA 88 18.56 +/- 0.38 0.000% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 88 18.34 +/- 0.30 0.000% * 0.0436% (0.45 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 88 21.03 +/- 0.36 0.000% * 0.0300% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QB ALA 88 22.91 +/- 0.52 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 88 24.41 +/- 0.71 0.000% * 0.0271% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 1028 (1.31, 1.31, 16.77 ppm): 1 diagonal assignment: * QB ALA 88 - QB ALA 88 (1.00) kept Peak 1029 (3.87, 3.87, 59.74 ppm): 1 diagonal assignment: * HA ILE 89 - HA ILE 89 (1.00) kept Peak 1030 (1.74, 3.87, 59.74 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.44, residual support = 212.9: * O T HB ILE 89 - HA ILE 89 3.00 +/- 0.01 99.719% * 99.6008% (0.80 10.00 5.44 212.87) = 100.000% kept T HB VAL 43 - HA ILE 89 9.15 +/- 0.55 0.133% * 0.2769% (0.22 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA ILE 89 10.16 +/- 1.05 0.095% * 0.0218% (0.18 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HA ILE 89 10.91 +/- 1.13 0.050% * 0.0346% (0.28 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ILE 89 18.91 +/- 0.51 0.002% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA ILE 89 18.96 +/- 0.45 0.002% * 0.0192% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1031 (0.63, 3.87, 59.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 212.9: * O T QG2 ILE 89 - HA ILE 89 2.26 +/- 0.05 99.974% * 99.9320% (1.00 10.00 6.28 212.87) = 100.000% kept QG1 VAL 83 - HA ILE 89 9.07 +/- 0.42 0.025% * 0.0526% (0.53 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA ILE 89 15.74 +/- 0.71 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1032 (1.22, 3.87, 59.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.7, residual support = 212.9: * O T HG12 ILE 89 - HA ILE 89 2.64 +/- 0.08 99.981% * 99.3078% (1.00 10.00 5.70 212.87) = 100.000% kept HG3 LYS+ 111 - HA ILE 89 13.37 +/- 0.87 0.007% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 89 12.62 +/- 0.96 0.009% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 89 20.87 +/- 0.50 0.000% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 89 18.48 +/- 0.70 0.001% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA ILE 89 19.12 +/- 0.46 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA ILE 89 19.01 +/- 0.72 0.001% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 89 20.84 +/- 0.44 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1033 (3.87, 1.74, 34.76 ppm): 16 chemical-shift based assignments, quality = 0.801, support = 5.44, residual support = 212.9: * O T HA ILE 89 - HB ILE 89 3.00 +/- 0.01 99.624% * 99.2091% (0.80 10.00 5.44 212.87) = 100.000% kept T HA ILE 89 - HB VAL 43 9.15 +/- 0.55 0.133% * 0.2167% (0.17 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HB ILE 89 9.15 +/- 0.19 0.126% * 0.0681% (0.55 1.00 0.02 0.02) = 0.000% HB THR 118 - HB ILE 89 15.74 +/- 0.50 0.005% * 0.0794% (0.64 1.00 0.02 0.02) = 0.000% HB THR 39 - HB VAL 43 12.90 +/- 0.66 0.017% * 0.0209% (0.17 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB VAL 43 12.22 +/- 0.47 0.023% * 0.0149% (0.12 1.00 0.02 0.02) = 0.000% HB THR 118 - HB VAL 43 12.64 +/- 0.44 0.018% * 0.0173% (0.14 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB ILE 89 14.33 +/- 0.34 0.009% * 0.0196% (0.16 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB VAL 43 11.69 +/- 0.74 0.033% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB VAL 43 15.81 +/- 0.67 0.005% * 0.0217% (0.17 1.00 0.02 0.02) = 0.000% HB THR 39 - HB ILE 89 20.55 +/- 0.50 0.001% * 0.0957% (0.77 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB ILE 89 23.25 +/- 0.38 0.000% * 0.0992% (0.80 1.00 0.02 0.02) = 0.000% QB SER 13 - HB VAL 43 19.92 +/- 2.00 0.002% * 0.0205% (0.17 1.00 0.02 0.02) = 0.000% HA GLN 30 - HB ILE 89 17.85 +/- 0.54 0.002% * 0.0153% (0.12 1.00 0.02 0.02) = 0.000% QB SER 13 - HB ILE 89 25.40 +/- 2.28 0.000% * 0.0938% (0.76 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB VAL 43 17.68 +/- 0.42 0.002% * 0.0043% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1034 (1.74, 1.74, 34.76 ppm): 2 diagonal assignments: * HB ILE 89 - HB ILE 89 (0.64) kept HB VAL 43 - HB VAL 43 (0.04) kept Peak 1035 (0.63, 1.74, 34.76 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.75, residual support = 212.9: * O T QG2 ILE 89 - HB ILE 89 2.12 +/- 0.01 99.575% * 99.5317% (0.80 10.00 5.75 212.87) = 100.000% kept T QG2 ILE 89 - HB VAL 43 6.10 +/- 0.45 0.197% * 0.2174% (0.17 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB ILE 89 6.82 +/- 0.27 0.094% * 0.0524% (0.42 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB VAL 43 6.78 +/- 0.77 0.127% * 0.0114% (0.09 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB VAL 43 10.77 +/- 0.75 0.007% * 0.0335% (0.03 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB ILE 89 15.90 +/- 0.78 0.001% * 0.1536% (0.12 10.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1036 (1.22, 1.74, 34.76 ppm): 16 chemical-shift based assignments, quality = 0.801, support = 5.16, residual support = 212.9: * O T HG12 ILE 89 - HB ILE 89 2.91 +/- 0.05 99.128% * 98.9436% (0.80 10.00 5.16 212.87) = 99.999% kept T HG12 ILE 89 - HB VAL 43 7.16 +/- 0.56 0.489% * 0.2161% (0.17 10.00 0.02 0.02) = 0.001% HG2 LYS+ 74 - HB ILE 89 11.10 +/- 0.98 0.036% * 0.0444% (0.36 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB VAL 43 8.99 +/- 0.78 0.132% * 0.0097% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 43 9.43 +/- 0.87 0.109% * 0.0105% (0.09 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB VAL 43 13.75 +/- 0.67 0.009% * 0.0888% (0.07 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB VAL 43 10.04 +/- 0.68 0.069% * 0.0081% (0.07 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB ILE 89 15.67 +/- 0.85 0.004% * 0.0981% (0.79 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 89 20.52 +/- 0.53 0.001% * 0.4068% (0.33 10.00 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 89 16.80 +/- 0.81 0.003% * 0.0482% (0.39 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB ILE 89 17.74 +/- 0.60 0.002% * 0.0371% (0.30 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB VAL 43 13.25 +/- 0.50 0.012% * 0.0054% (0.04 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 43 17.03 +/- 0.53 0.003% * 0.0214% (0.17 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 89 18.87 +/- 0.50 0.001% * 0.0247% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB ILE 89 20.36 +/- 0.74 0.001% * 0.0305% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB VAL 43 18.75 +/- 0.95 0.001% * 0.0067% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1037 (3.87, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 212.9: * O T HA ILE 89 - QG2 ILE 89 2.26 +/- 0.05 99.961% * 99.5272% (1.00 10.00 6.28 212.87) = 100.000% kept HB3 SER 82 - QG2 ILE 89 9.38 +/- 0.17 0.020% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HB THR 118 - QG2 ILE 89 11.60 +/- 0.45 0.006% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 ILE 89 10.34 +/- 0.30 0.011% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - QG2 ILE 89 16.91 +/- 0.44 0.001% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 ILE 89 19.34 +/- 0.34 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 ILE 89 20.76 +/- 1.85 0.000% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 ILE 89 15.13 +/- 0.45 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1038 (1.74, 0.63, 17.89 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 5.75, residual support = 212.9: * O T HB ILE 89 - QG2 ILE 89 2.12 +/- 0.01 99.710% * 99.0138% (0.80 10.00 5.75 212.87) = 99.999% kept T HB VAL 43 - QG2 ILE 89 6.10 +/- 0.45 0.197% * 0.2753% (0.22 10.00 0.02 0.02) = 0.001% QG1 ILE 56 - QG2 ILE 89 8.09 +/- 0.91 0.038% * 0.0344% (0.28 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 ILE 89 7.91 +/- 0.77 0.053% * 0.0217% (0.18 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 99 - QG2 ILE 89 15.33 +/- 0.33 0.001% * 0.4641% (0.38 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QG2 ILE 89 15.41 +/- 0.41 0.001% * 0.1908% (0.15 10.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1039 (0.63, 0.63, 17.89 ppm): 1 diagonal assignment: * QG2 ILE 89 - QG2 ILE 89 (1.00) kept Peak 1040 (1.22, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.03, residual support = 212.9: * O T HG12 ILE 89 - QG2 ILE 89 2.90 +/- 0.08 99.688% * 99.3078% (1.00 10.00 6.03 212.87) = 100.000% kept HG2 LYS+ 74 - QG2 ILE 89 8.14 +/- 0.83 0.250% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QG2 ILE 89 11.23 +/- 0.73 0.033% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG2 ILE 89 16.86 +/- 0.53 0.003% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HG LEU 71 - QG2 ILE 89 13.76 +/- 0.71 0.009% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QG2 ILE 89 14.42 +/- 0.50 0.007% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QG2 ILE 89 14.97 +/- 0.60 0.005% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QG2 ILE 89 15.15 +/- 0.45 0.005% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1041 (3.87, 1.22, 26.04 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.7, residual support = 212.9: * O T HA ILE 89 - HG12 ILE 89 2.64 +/- 0.08 99.779% * 98.5945% (1.00 10.00 5.70 212.87) = 99.999% kept T HB THR 39 - HG3 LYS+ 99 8.32 +/- 1.03 0.149% * 0.3859% (0.39 10.00 0.02 0.02) = 0.001% HB3 SER 82 - HG12 ILE 89 10.79 +/- 0.41 0.023% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG3 LYS+ 99 10.37 +/- 0.78 0.032% * 0.0400% (0.41 1.00 0.02 0.02) = 0.000% HB THR 118 - HG12 ILE 89 13.73 +/- 0.62 0.005% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% T HA ILE 89 - HG3 LYS+ 99 20.87 +/- 0.50 0.000% * 0.3999% (0.41 10.00 0.02 0.02) = 0.000% HB THR 118 - HG3 LYS+ 99 15.10 +/- 0.58 0.003% * 0.0320% (0.32 1.00 0.02 0.02) = 0.000% HB THR 39 - HG12 ILE 89 19.64 +/- 0.37 0.001% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG12 ILE 89 15.58 +/- 0.53 0.002% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG12 ILE 89 22.47 +/- 0.35 0.000% * 0.0986% (1.00 1.00 0.02 0.02) = 0.000% HA GLN 30 - HG3 LYS+ 99 14.74 +/- 1.06 0.004% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB SER 13 - HG3 LYS+ 99 21.10 +/- 2.55 0.001% * 0.0378% (0.38 1.00 0.02 0.02) = 0.000% HA GLN 30 - HG12 ILE 89 17.99 +/- 0.41 0.001% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB SER 13 - HG12 ILE 89 25.87 +/- 2.24 0.000% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG3 LYS+ 99 23.28 +/- 0.86 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 LYS+ 99 29.64 +/- 0.84 0.000% * 0.0079% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1042 (1.74, 1.22, 26.04 ppm): 12 chemical-shift based assignments, quality = 0.648, support = 5.39, residual support = 205.2: * O T HB ILE 89 - HG12 ILE 89 2.91 +/- 0.05 21.012% * 87.7320% (0.80 10.00 5.16 212.87) = 78.897% kept O T HB2 LYS+ 99 - HG3 LYS+ 99 2.46 +/- 0.17 60.062% * 6.8560% (0.06 10.00 6.44 176.61) = 17.624% kept O HB3 LYS+ 99 - HG3 LYS+ 99 2.99 +/- 0.13 18.801% * 4.3223% (0.15 1.00 5.18 176.61) = 3.478% kept T HB VAL 43 - HG12 ILE 89 7.16 +/- 0.56 0.105% * 0.2439% (0.22 10.00 0.02 0.02) = 0.001% QG1 ILE 56 - HG12 ILE 89 11.36 +/- 1.18 0.007% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% T HB VAL 43 - HG3 LYS+ 99 13.75 +/- 0.67 0.002% * 0.0989% (0.09 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 10.87 +/- 0.81 0.009% * 0.0192% (0.18 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 16.74 +/- 0.36 0.001% * 0.1691% (0.15 10.00 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 20.52 +/- 0.53 0.000% * 0.3558% (0.32 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 18.28 +/- 0.83 0.000% * 0.1235% (0.11 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 16.69 +/- 0.41 0.001% * 0.0411% (0.38 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 25.54 +/- 0.66 0.000% * 0.0078% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 1043 (0.63, 1.22, 26.04 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.03, residual support = 212.9: * O T QG2 ILE 89 - HG12 ILE 89 2.90 +/- 0.08 71.102% * 99.5013% (1.00 10.00 6.03 212.87) = 99.997% kept QD1 LEU 104 - HG3 LYS+ 99 3.42 +/- 0.29 28.596% * 0.0062% (0.06 1.00 0.02 19.00) = 0.003% QG1 VAL 83 - HG12 ILE 89 7.65 +/- 0.77 0.292% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% T QG2 ILE 89 - HG3 LYS+ 99 16.86 +/- 0.53 0.002% * 0.4035% (0.41 10.00 0.02 0.02) = 0.000% QD1 LEU 104 - HG12 ILE 89 14.07 +/- 0.74 0.006% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 99 15.87 +/- 0.97 0.003% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1044 (1.22, 1.22, 26.04 ppm): 2 diagonal assignments: * HG12 ILE 89 - HG12 ILE 89 (1.00) kept HG3 LYS+ 99 - HG3 LYS+ 99 (0.17) kept Peak 1045 (4.46, 4.46, 56.09 ppm): 1 diagonal assignment: * HA GLN 90 - HA GLN 90 (0.96) kept Peak 1046 (2.15, 4.46, 56.09 ppm): 6 chemical-shift based assignments, quality = 0.785, support = 3.96, residual support = 89.7: * O T HB2 GLN 90 - HA GLN 90 2.60 +/- 0.21 99.952% * 98.5005% (0.78 10.00 3.96 89.67) = 99.999% kept T HB3 GLU- 79 - HA GLN 90 10.40 +/- 1.75 0.047% * 1.1636% (0.93 10.00 0.02 0.02) = 0.001% HB3 GLU- 29 - HA GLN 90 21.83 +/- 1.15 0.000% * 0.1164% (0.93 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLN 90 20.90 +/- 1.36 0.000% * 0.0746% (0.59 1.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLN 90 24.92 +/- 0.74 0.000% * 0.1206% (0.96 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 90 29.06 +/- 0.55 0.000% * 0.0243% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1047 (1.87, 4.46, 56.09 ppm): 13 chemical-shift based assignments, quality = 0.819, support = 3.97, residual support = 89.7: * O T HB3 GLN 90 - HA GLN 90 2.87 +/- 0.20 98.593% * 99.0333% (0.82 10.00 3.97 89.67) = 99.999% kept QB LYS+ 81 - HA GLN 90 6.39 +/- 0.98 1.176% * 0.1063% (0.88 1.00 0.02 0.02) = 0.001% HB2 MET 92 - HA GLN 90 8.30 +/- 0.51 0.183% * 0.0577% (0.48 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 90 11.32 +/- 0.58 0.028% * 0.1094% (0.90 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 90 13.68 +/- 1.07 0.010% * 0.1122% (0.93 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 90 17.18 +/- 1.07 0.003% * 0.0719% (0.59 1.00 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 90 17.40 +/- 0.60 0.002% * 0.0671% (0.55 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 90 18.23 +/- 1.17 0.002% * 0.0767% (0.63 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 90 18.64 +/- 0.48 0.001% * 0.0767% (0.63 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLN 90 21.58 +/- 0.96 0.001% * 0.0906% (0.75 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 90 20.90 +/- 0.89 0.001% * 0.0366% (0.30 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLN 90 28.26 +/- 0.51 0.000% * 0.0990% (0.82 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 90 28.53 +/- 1.60 0.000% * 0.0624% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1048 (2.27, 4.46, 56.09 ppm): 9 chemical-shift based assignments, quality = 0.879, support = 3.31, residual support = 89.7: * O T QG GLN 90 - HA GLN 90 2.54 +/- 0.49 99.907% * 99.3855% (0.88 10.00 3.31 89.67) = 100.000% kept HG3 MET 92 - HA GLN 90 8.74 +/- 0.68 0.083% * 0.0171% (0.15 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLN 90 13.04 +/- 0.95 0.007% * 0.1098% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 90 18.64 +/- 1.25 0.001% * 0.1048% (0.93 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 90 18.81 +/- 0.60 0.001% * 0.0627% (0.55 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 90 23.27 +/- 2.11 0.000% * 0.1106% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 90 23.98 +/- 1.84 0.000% * 0.1086% (0.96 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLN 90 20.49 +/- 1.42 0.001% * 0.0247% (0.22 1.00 0.02 0.02) = 0.000% QB MET 11 - HA GLN 90 30.60 +/- 3.56 0.000% * 0.0761% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.02 A, kept. Peak 1049 (4.46, 2.15, 31.73 ppm): 10 chemical-shift based assignments, quality = 0.785, support = 3.96, residual support = 89.7: * O T HA GLN 90 - HB2 GLN 90 2.60 +/- 0.21 99.941% * 98.8405% (0.78 10.00 3.96 89.67) = 100.000% kept T HA GLN 90 - HB3 GLU- 79 10.40 +/- 1.75 0.047% * 0.7153% (0.57 10.00 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 14.16 +/- 0.88 0.004% * 0.0931% (0.74 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLU- 79 16.44 +/- 0.54 0.002% * 0.0355% (0.28 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 19.60 +/- 0.70 0.001% * 0.0999% (0.79 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 18.81 +/- 0.68 0.001% * 0.0674% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 90 17.90 +/- 0.34 0.001% * 0.0491% (0.39 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 15.10 +/- 1.27 0.003% * 0.0156% (0.12 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 21.48 +/- 0.61 0.000% * 0.0723% (0.57 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 20.43 +/- 0.56 0.000% * 0.0113% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1050 (2.15, 2.15, 31.73 ppm): 2 diagonal assignments: * HB2 GLN 90 - HB2 GLN 90 (0.64) kept HB3 GLU- 79 - HB3 GLU- 79 (0.55) kept Peak 1051 (1.87, 2.15, 31.73 ppm): 26 chemical-shift based assignments, quality = 0.669, support = 3.99, residual support = 89.7: * O T HB3 GLN 90 - HB2 GLN 90 1.75 +/- 0.00 99.880% * 96.7995% (0.67 10.00 3.99 89.67) = 100.000% kept QB LYS+ 81 - HB2 GLN 90 6.64 +/- 1.61 0.078% * 0.1039% (0.72 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 GLU- 79 6.73 +/- 0.30 0.032% * 0.0752% (0.52 1.00 0.02 1.45) = 0.000% T HB3 GLN 90 - HB3 GLU- 79 12.53 +/- 2.09 0.001% * 0.7005% (0.48 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLN 90 9.19 +/- 0.81 0.006% * 0.0564% (0.39 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 GLN 90 12.23 +/- 0.93 0.001% * 0.1070% (0.74 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 GLU- 79 13.30 +/- 0.41 0.001% * 0.0543% (0.37 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 90 15.28 +/- 0.91 0.000% * 0.1096% (0.76 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 GLU- 79 16.28 +/- 0.56 0.000% * 0.0774% (0.53 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB3 GLU- 79 15.36 +/- 1.12 0.000% * 0.0408% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 GLU- 79 17.11 +/- 0.42 0.000% * 0.0641% (0.44 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 GLU- 79 18.05 +/- 0.95 0.000% * 0.0793% (0.55 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 GLN 90 18.19 +/- 0.92 0.000% * 0.0656% (0.45 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 GLN 90 18.75 +/- 0.90 0.000% * 0.0703% (0.49 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HB2 GLN 90 29.93 +/- 0.39 0.000% * 0.9680% (0.67 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 90 19.91 +/- 0.96 0.000% * 0.0750% (0.52 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLN 90 20.32 +/- 1.08 0.000% * 0.0750% (0.52 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 GLU- 79 19.36 +/- 1.34 0.000% * 0.0509% (0.35 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 GLN 90 23.41 +/- 0.84 0.000% * 0.0886% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB3 GLU- 79 21.32 +/- 0.78 0.000% * 0.0475% (0.33 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 GLU- 79 22.71 +/- 0.47 0.000% * 0.0543% (0.37 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 90 22.87 +/- 0.55 0.000% * 0.0358% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB3 GLU- 79 22.09 +/- 0.57 0.000% * 0.0259% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB3 GLU- 79 26.87 +/- 0.53 0.000% * 0.0701% (0.48 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB3 GLU- 79 26.63 +/- 0.77 0.000% * 0.0441% (0.30 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 GLN 90 30.72 +/- 1.53 0.000% * 0.0610% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1052 (2.27, 2.15, 31.73 ppm): 18 chemical-shift based assignments, quality = 0.718, support = 3.63, residual support = 89.7: * O T QG GLN 90 - HB2 GLN 90 2.38 +/- 0.13 99.888% * 96.7466% (0.72 10.00 3.63 89.67) = 100.000% kept T QG GLN 90 - HB3 GLU- 79 9.98 +/- 2.81 0.058% * 0.7002% (0.52 10.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLN 90 9.39 +/- 1.04 0.039% * 0.0166% (0.12 1.00 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB3 GLU- 79 13.53 +/- 0.75 0.003% * 0.1738% (0.13 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 79 12.77 +/- 0.72 0.005% * 0.0774% (0.57 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLN 90 15.39 +/- 0.63 0.001% * 0.1069% (0.79 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB3 GLU- 79 23.96 +/- 4.15 0.000% * 0.5363% (0.40 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 79 16.20 +/- 0.63 0.001% * 0.0739% (0.55 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLU- 79 17.72 +/- 1.32 0.001% * 0.0765% (0.57 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLU- 79 18.54 +/- 1.52 0.001% * 0.0779% (0.58 1.00 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB2 GLN 90 22.40 +/- 1.43 0.000% * 0.2402% (0.18 10.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 79 15.49 +/- 1.99 0.002% * 0.0120% (0.09 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLN 90 21.00 +/- 1.06 0.000% * 0.1020% (0.76 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLN 90 20.57 +/- 0.59 0.000% * 0.0611% (0.45 1.00 0.02 0.02) = 0.000% T QB MET 11 - HB2 GLN 90 32.69 +/- 3.61 0.000% * 0.7410% (0.55 10.00 0.02 0.02) = 0.000% QG GLU- 15 - HB2 GLN 90 25.41 +/- 1.98 0.000% * 0.1076% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 79 21.61 +/- 0.58 0.000% * 0.0442% (0.33 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB2 GLN 90 26.16 +/- 1.70 0.000% * 0.1057% (0.78 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.05 A, kept. Peak 1053 (4.46, 1.87, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.819, support = 3.97, residual support = 89.7: * O T HA GLN 90 - HB3 GLN 90 2.87 +/- 0.20 99.978% * 99.7400% (0.82 10.00 3.97 89.67) = 100.000% kept HA ALA 110 - HB3 GLN 90 13.71 +/- 1.38 0.011% * 0.0939% (0.77 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 90 17.09 +/- 0.66 0.003% * 0.0495% (0.41 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLN 90 14.27 +/- 1.22 0.008% * 0.0157% (0.13 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLN 90 19.44 +/- 1.10 0.001% * 0.1009% (0.83 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1054 (2.15, 1.87, 31.73 ppm): 6 chemical-shift based assignments, quality = 0.669, support = 3.99, residual support = 89.7: * O T HB2 GLN 90 - HB3 GLN 90 1.75 +/- 0.00 99.999% * 98.2851% (0.67 10.00 3.99 89.67) = 100.000% kept T HB3 GLU- 79 - HB3 GLN 90 12.53 +/- 2.09 0.001% * 1.1611% (0.79 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 GLN 90 23.33 +/- 1.78 0.000% * 0.1161% (0.79 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 GLN 90 22.33 +/- 2.09 0.000% * 0.0744% (0.51 1.00 0.02 0.02) = 0.000% QB GLU- 36 - HB3 GLN 90 25.94 +/- 1.24 0.000% * 0.1203% (0.82 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 38 - HB3 GLN 90 29.97 +/- 0.92 0.000% * 0.2429% (0.17 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1055 (1.87, 1.87, 31.73 ppm): 1 diagonal assignment: * HB3 GLN 90 - HB3 GLN 90 (0.70) kept Peak 1056 (2.27, 1.87, 31.73 ppm): 9 chemical-shift based assignments, quality = 0.749, support = 3.63, residual support = 89.7: * O T QG GLN 90 - HB3 GLN 90 2.39 +/- 0.14 99.963% * 99.3855% (0.75 10.00 3.63 89.67) = 100.000% kept HG3 MET 92 - HB3 GLN 90 9.48 +/- 0.93 0.035% * 0.0171% (0.13 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLN 90 14.92 +/- 0.71 0.002% * 0.1098% (0.83 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLN 90 20.50 +/- 1.11 0.000% * 0.1048% (0.79 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLN 90 19.85 +/- 0.64 0.000% * 0.0627% (0.47 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLN 90 25.00 +/- 2.16 0.000% * 0.1106% (0.83 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLN 90 25.93 +/- 1.71 0.000% * 0.1086% (0.82 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLN 90 22.00 +/- 2.03 0.000% * 0.0247% (0.19 1.00 0.02 0.02) = 0.000% QB MET 11 - HB3 GLN 90 32.43 +/- 3.59 0.000% * 0.0761% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1057 (4.46, 2.27, 34.07 ppm): 5 chemical-shift based assignments, quality = 0.879, support = 3.31, residual support = 89.7: * O T HA GLN 90 - QG GLN 90 2.54 +/- 0.49 99.919% * 99.7400% (0.88 10.00 3.31 89.67) = 100.000% kept HA ALA 110 - QG GLN 90 12.47 +/- 1.61 0.032% * 0.0939% (0.83 1.00 0.02 0.02) = 0.000% HA VAL 107 - QG GLN 90 12.84 +/- 2.20 0.043% * 0.0157% (0.14 1.00 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 90 14.61 +/- 0.40 0.005% * 0.0495% (0.44 1.00 0.02 0.02) = 0.000% HA PHE 55 - QG GLN 90 17.42 +/- 0.91 0.002% * 0.1009% (0.89 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1058 (2.15, 2.27, 34.07 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.63, residual support = 89.7: * O T HB2 GLN 90 - QG GLN 90 2.38 +/- 0.13 99.941% * 97.8434% (0.72 10.00 3.63 89.67) = 99.999% kept T HB3 GLU- 79 - QG GLN 90 9.98 +/- 2.81 0.058% * 1.1559% (0.85 10.00 0.02 0.02) = 0.001% T HG3 GLU- 29 - QG GLN 90 18.73 +/- 2.07 0.001% * 0.7411% (0.54 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - QG GLN 90 19.63 +/- 1.75 0.000% * 0.1156% (0.85 1.00 0.02 0.02) = 0.000% QB GLU- 36 - QG GLN 90 22.23 +/- 0.83 0.000% * 0.1198% (0.88 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG GLN 90 25.93 +/- 0.39 0.000% * 0.0242% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.02 A, kept. Peak 1059 (1.87, 2.27, 34.07 ppm): 13 chemical-shift based assignments, quality = 0.749, support = 3.63, residual support = 89.7: * O T HB3 GLN 90 - QG GLN 90 2.39 +/- 0.14 93.490% * 98.5216% (0.75 10.00 3.63 89.67) = 99.992% kept QB LYS+ 81 - QG GLN 90 5.41 +/- 2.50 6.401% * 0.1058% (0.80 1.00 0.02 0.02) = 0.007% T HB2 MET 92 - QG GLN 90 8.88 +/- 1.27 0.064% * 0.5741% (0.44 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QG GLN 90 10.08 +/- 1.58 0.036% * 0.1089% (0.83 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG GLN 90 13.42 +/- 1.01 0.004% * 0.1116% (0.85 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG GLN 90 15.07 +/- 1.26 0.002% * 0.0668% (0.51 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG GLN 90 16.71 +/- 1.63 0.001% * 0.0763% (0.58 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLN 90 16.58 +/- 1.41 0.001% * 0.0763% (0.58 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG GLN 90 16.87 +/- 0.70 0.001% * 0.0715% (0.54 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG GLN 90 19.45 +/- 1.07 0.000% * 0.0901% (0.69 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLN 90 19.85 +/- 0.61 0.000% * 0.0364% (0.28 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG GLN 90 25.15 +/- 0.39 0.000% * 0.0985% (0.75 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG GLN 90 26.06 +/- 1.39 0.000% * 0.0621% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1060 (2.27, 2.27, 34.07 ppm): 1 diagonal assignment: * QG GLN 90 - QG GLN 90 (0.80) kept Peak 1061 (4.49, 4.49, 51.73 ppm): 1 diagonal assignment: * HA ALA 91 - HA ALA 91 (1.00) kept Peak 1062 (1.25, 4.49, 51.73 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.27, residual support = 12.4: * O T QB ALA 91 - HA ALA 91 2.15 +/- 0.01 99.978% * 98.3255% (1.00 10.00 2.27 12.43) = 100.000% kept QG2 ILE 56 - HA ALA 91 9.11 +/- 0.56 0.019% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ALA 91 13.30 +/- 0.93 0.002% * 0.0596% (0.61 1.00 0.02 0.02) = 0.000% T QG2 THR 23 - HA ALA 91 16.90 +/- 0.96 0.000% * 0.2189% (0.22 10.00 0.02 0.02) = 0.000% T QG2 THR 39 - HA ALA 91 22.27 +/- 0.48 0.000% * 0.9833% (1.00 10.00 0.02 0.02) = 0.000% QB ALA 34 - HA ALA 91 20.27 +/- 0.32 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ALA 91 22.97 +/- 0.52 0.000% * 0.0821% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA ALA 91 22.57 +/- 0.93 0.000% * 0.0557% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ALA 91 26.17 +/- 0.61 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 91 32.08 +/- 0.71 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1063 (4.49, 1.25, 21.56 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 2.27, residual support = 12.4: * O T HA ALA 91 - QB ALA 91 2.15 +/- 0.01 99.746% * 99.0540% (1.00 10.00 2.27 12.43) = 100.000% kept HA ALA 110 - QB ALA 91 8.26 +/- 1.61 0.099% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 91 9.84 +/- 1.42 0.018% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG2 THR 23 7.05 +/- 0.68 0.109% * 0.0096% (0.10 1.00 0.02 1.97) = 0.000% HA PRO 52 - QB ALA 91 9.42 +/- 1.13 0.020% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG2 THR 39 11.06 +/- 0.45 0.006% * 0.0432% (0.44 1.00 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 23 16.90 +/- 0.96 0.000% * 0.1041% (0.11 10.00 0.02 0.02) = 0.000% HA TRP 27 - QB ALA 91 16.54 +/- 0.47 0.000% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 39 22.27 +/- 0.48 0.000% * 0.4678% (0.47 10.00 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 39 16.27 +/- 0.36 0.001% * 0.0451% (0.46 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 39 18.75 +/- 0.54 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 23 20.95 +/- 0.54 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 39 22.81 +/- 0.63 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 23 20.85 +/- 0.54 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 23 20.43 +/- 0.59 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 1064 (1.25, 1.25, 21.56 ppm): 3 diagonal assignments: * QB ALA 91 - QB ALA 91 (1.00) kept QG2 THR 39 - QG2 THR 39 (0.47) kept QG2 THR 23 - QG2 THR 23 (0.02) kept Peak 1065 (5.07, 3.58, 50.24 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 5.31, residual support = 130.8: * O T HA PRO 93 - HD2 PRO 93 3.98 +/- 0.00 100.000% *100.0000% (0.73 10.00 5.31 130.77) = 100.000% kept Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1066 (2.06, 3.58, 50.24 ppm): 11 chemical-shift based assignments, quality = 0.721, support = 5.36, residual support = 129.8: * O T HB2 PRO 93 - HD2 PRO 93 4.01 +/- 0.07 46.505% * 98.6486% (0.73 10.00 5.40 130.77) = 99.268% kept HG3 PRO 52 - HD2 PRO 93 3.93 +/- 0.51 52.289% * 0.6448% (0.22 1.00 0.42 2.26) = 0.730% HB VAL 108 - HD2 PRO 93 7.98 +/- 0.76 0.876% * 0.0790% (0.58 1.00 0.02 0.02) = 0.001% HB2 ARG+ 54 - HD2 PRO 93 9.91 +/- 0.82 0.231% * 0.0856% (0.63 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD2 PRO 93 12.00 +/- 1.01 0.074% * 0.0304% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 PRO 93 14.62 +/- 0.62 0.020% * 0.0559% (0.41 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 PRO 93 22.40 +/- 0.66 0.002% * 0.2743% (0.20 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 PRO 93 21.51 +/- 0.68 0.002% * 0.0559% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 PRO 93 26.88 +/- 0.63 0.001% * 0.0480% (0.35 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 93 27.45 +/- 1.32 0.000% * 0.0370% (0.27 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 93 35.20 +/- 3.60 0.000% * 0.0406% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 1067 (1.81, 3.58, 50.24 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 4.0, residual support = 130.8: * O T HG2 PRO 93 - HD2 PRO 93 2.30 +/- 0.00 98.168% * 99.4388% (0.73 10.00 4.00 130.77) = 99.999% kept HB3 PRO 52 - HD2 PRO 93 4.55 +/- 0.38 1.829% * 0.0307% (0.22 1.00 0.02 2.26) = 0.001% QB LYS+ 65 - HD2 PRO 93 18.08 +/- 0.87 0.000% * 0.0831% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 PRO 93 18.61 +/- 0.79 0.000% * 0.0892% (0.65 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 93 18.23 +/- 0.63 0.000% * 0.0563% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 93 19.59 +/- 0.57 0.000% * 0.0722% (0.53 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 PRO 93 20.11 +/- 0.37 0.000% * 0.0796% (0.58 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 93 21.06 +/- 0.47 0.000% * 0.0918% (0.67 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 PRO 93 20.57 +/- 1.09 0.000% * 0.0307% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 PRO 93 22.00 +/- 0.72 0.000% * 0.0276% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1068 (3.58, 3.58, 50.24 ppm): 1 diagonal assignment: * HD2 PRO 93 - HD2 PRO 93 (0.53) kept Peak 1069 (3.34, 3.58, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.651, support = 4.0, residual support = 130.8: * O T HD3 PRO 93 - HD2 PRO 93 1.75 +/- 0.00 99.878% * 98.6805% (0.65 10.00 4.00 130.77) = 100.000% kept HB3 CYS 53 - HD2 PRO 93 6.45 +/- 1.18 0.073% * 0.1091% (0.72 1.00 0.02 0.02) = 0.000% QB PHE 55 - HD2 PRO 93 6.98 +/- 1.11 0.045% * 0.0881% (0.58 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 93 10.49 +/- 1.14 0.003% * 0.0579% (0.38 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 93 11.67 +/- 0.75 0.001% * 0.1100% (0.73 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HD2 PRO 93 23.67 +/- 1.15 0.000% * 0.9545% (0.63 10.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 1070 (5.07, 3.34, 50.24 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.31, residual support = 130.8: * O T HA PRO 93 - HD3 PRO 93 3.79 +/- 0.00 99.996% * 99.8223% (0.90 10.00 5.31 130.77) = 100.000% kept T HA PRO 93 - HD3 PRO 68 21.10 +/- 1.06 0.004% * 0.1777% (0.16 10.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1071 (2.06, 3.34, 50.24 ppm): 22 chemical-shift based assignments, quality = 0.838, support = 5.03, residual support = 118.6: * O T HB2 PRO 93 - HD3 PRO 93 3.62 +/- 0.21 18.146% * 95.1516% (0.90 10.00 5.40 130.77) = 90.561% kept HG3 PRO 52 - HD3 PRO 93 2.64 +/- 0.57 81.662% * 2.2026% (0.28 1.00 1.50 2.26) = 9.434% kept T HB2 ARG+ 54 - HD3 PRO 93 9.00 +/- 0.87 0.093% * 0.8254% (0.78 10.00 0.02 0.02) = 0.004% HB VAL 108 - HD3 PRO 93 9.41 +/- 0.81 0.058% * 0.0762% (0.72 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 93 12.05 +/- 0.74 0.015% * 0.0294% (0.28 1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 68 15.39 +/- 1.31 0.003% * 0.0636% (0.06 10.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 93 15.48 +/- 0.46 0.003% * 0.0539% (0.51 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 68 12.65 +/- 1.23 0.010% * 0.0096% (0.09 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 93 22.09 +/- 0.70 0.000% * 0.2646% (0.25 10.00 0.02 0.02) = 0.000% T HB2 PRO 93 - HD3 PRO 68 20.53 +/- 1.09 0.001% * 0.1693% (0.16 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 68 16.96 +/- 0.85 0.002% * 0.0471% (0.04 10.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 68 20.84 +/- 2.68 0.001% * 0.0696% (0.07 10.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 93 26.83 +/- 1.34 0.000% * 0.3571% (0.34 10.00 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HD3 PRO 68 23.31 +/- 1.24 0.000% * 0.1469% (0.14 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 68 15.64 +/- 0.95 0.003% * 0.0096% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 93 21.37 +/- 0.72 0.000% * 0.0539% (0.51 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 68 15.69 +/- 0.87 0.002% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 68 17.75 +/- 1.31 0.001% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 93 34.63 +/- 3.73 0.000% * 0.3912% (0.37 10.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 93 27.55 +/- 0.65 0.000% * 0.0463% (0.44 1.00 0.02 0.02) = 0.000% HB VAL 108 - HD3 PRO 68 22.43 +/- 1.16 0.000% * 0.0136% (0.13 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HD3 PRO 68 25.26 +/- 1.49 0.000% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1072 (1.81, 3.34, 50.24 ppm): 20 chemical-shift based assignments, quality = 0.881, support = 3.93, residual support = 127.5: * O T HG2 PRO 93 - HD3 PRO 93 2.91 +/- 0.00 64.036% * 84.0773% (0.90 10.00 4.00 130.77) = 97.422% kept T HB3 PRO 52 - HD3 PRO 93 4.07 +/- 0.24 9.352% * 15.1985% (0.28 10.00 1.17 2.26) = 2.572% kept QB LYS+ 66 - HD3 PRO 68 4.07 +/- 1.22 25.761% * 0.0134% (0.14 1.00 0.02 0.02) = 0.006% QB LYS+ 65 - HD3 PRO 68 6.27 +/- 0.50 0.706% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 68 9.29 +/- 1.73 0.088% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 68 11.57 +/- 0.74 0.014% * 0.0120% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 68 10.71 +/- 1.00 0.033% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HD3 PRO 93 17.95 +/- 0.78 0.001% * 0.0702% (0.75 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 PRO 93 18.86 +/- 0.68 0.001% * 0.0754% (0.80 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HD3 PRO 68 21.86 +/- 1.35 0.000% * 0.1496% (0.16 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 93 19.16 +/- 0.58 0.001% * 0.0476% (0.51 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 93 20.29 +/- 0.38 0.001% * 0.0673% (0.72 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 93 20.10 +/- 0.52 0.001% * 0.0611% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 68 15.09 +/- 0.95 0.003% * 0.0109% (0.12 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 93 21.98 +/- 0.41 0.000% * 0.0776% (0.83 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 68 18.29 +/- 1.30 0.001% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 93 21.31 +/- 0.97 0.000% * 0.0260% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 93 21.44 +/- 0.70 0.000% * 0.0234% (0.25 1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HD3 PRO 68 25.62 +/- 1.23 0.000% * 0.0462% (0.05 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 68 20.15 +/- 1.15 0.001% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1073 (3.58, 3.34, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.651, support = 4.0, residual support = 130.8: * O T HD2 PRO 93 - HD3 PRO 93 1.75 +/- 0.00 99.996% * 99.5607% (0.65 10.00 4.00 130.77) = 100.000% kept HA THR 77 - HD3 PRO 93 9.47 +/- 0.48 0.004% * 0.1230% (0.80 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 93 18.73 +/- 0.57 0.000% * 0.0996% (0.65 1.00 0.02 0.02) = 0.000% T HD2 PRO 93 - HD3 PRO 68 23.67 +/- 1.15 0.000% * 0.1772% (0.12 10.00 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 68 21.71 +/- 0.78 0.000% * 0.0177% (0.12 1.00 0.02 0.02) = 0.000% HA THR 77 - HD3 PRO 68 25.17 +/- 0.89 0.000% * 0.0219% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1074 (3.34, 3.34, 50.24 ppm): 2 diagonal assignments: * HD3 PRO 93 - HD3 PRO 93 (0.80) kept HD3 PRO 68 - HD3 PRO 68 (0.14) kept Peak 1075 (5.07, 5.07, 63.17 ppm): 1 diagonal assignment: * HA PRO 93 - HA PRO 93 (1.00) kept Peak 1076 (2.06, 5.07, 63.17 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 130.8: * O T HB2 PRO 93 - HA PRO 93 2.37 +/- 0.15 99.218% * 99.2584% (1.00 10.00 5.98 130.77) = 100.000% kept HG3 PRO 52 - HA PRO 93 5.91 +/- 0.73 0.650% * 0.0306% (0.31 1.00 0.02 2.26) = 0.000% HB VAL 108 - HA PRO 93 7.89 +/- 1.01 0.106% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA PRO 93 10.79 +/- 0.92 0.014% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA PRO 93 11.56 +/- 0.66 0.009% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA PRO 93 13.68 +/- 0.60 0.003% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HA PRO 93 18.64 +/- 0.66 0.000% * 0.2760% (0.28 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA PRO 93 17.79 +/- 0.68 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA PRO 93 24.01 +/- 0.67 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 93 23.92 +/- 1.18 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 93 31.74 +/- 3.69 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 1077 (1.81, 5.07, 63.17 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 130.8: * O T HG2 PRO 93 - HA PRO 93 3.97 +/- 0.00 97.607% * 99.4388% (1.00 10.00 5.31 130.77) = 99.999% kept HB3 PRO 52 - HA PRO 93 7.47 +/- 0.27 2.267% * 0.0307% (0.31 1.00 0.02 2.26) = 0.001% QB LYS+ 65 - HA PRO 93 16.08 +/- 0.62 0.023% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 93 16.75 +/- 0.67 0.018% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA PRO 93 16.69 +/- 0.33 0.018% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 93 16.48 +/- 0.50 0.019% * 0.0722% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 93 16.01 +/- 0.58 0.023% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 93 19.20 +/- 0.36 0.008% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 93 19.25 +/- 0.91 0.008% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA PRO 93 18.86 +/- 0.55 0.009% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 1078 (3.58, 5.07, 63.17 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.31, residual support = 130.8: * O T HD2 PRO 93 - HA PRO 93 3.98 +/- 0.00 98.060% * 99.7770% (0.73 10.00 5.31 130.77) = 99.998% kept HA THR 77 - HA PRO 93 7.78 +/- 0.55 1.911% * 0.1232% (0.90 1.00 0.02 0.02) = 0.002% HB2 TRP 27 - HA PRO 93 15.50 +/- 0.63 0.029% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.41 A, kept. Peak 1079 (3.34, 5.07, 63.17 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.31, residual support = 130.7: * O T HD3 PRO 93 - HA PRO 93 3.79 +/- 0.00 80.077% * 98.6805% (0.90 10.00 5.31 130.77) = 99.973% kept HB3 CYS 53 - HA PRO 93 5.45 +/- 1.18 18.408% * 0.1091% (0.99 1.00 0.02 0.02) = 0.025% QB PHE 55 - HA PRO 93 8.36 +/- 1.13 0.960% * 0.0881% (0.80 1.00 0.02 0.02) = 0.001% HB2 PHE 59 - HA PRO 93 9.05 +/- 0.89 0.494% * 0.0579% (0.53 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA PRO 93 12.59 +/- 0.67 0.059% * 0.1100% (1.00 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HA PRO 93 21.10 +/- 1.06 0.003% * 0.9545% (0.87 10.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.05 A, kept. Peak 1081 (2.06, 2.06, 34.10 ppm): 2 diagonal assignments: * HB2 PRO 93 - HB2 PRO 93 (1.00) kept HG3 GLN 30 - HG3 GLN 30 (0.02) kept Peak 1082 (1.81, 2.06, 34.10 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 130.8: * O T HG2 PRO 93 - HB2 PRO 93 2.86 +/- 0.23 98.615% * 99.0260% (1.00 10.00 5.40 130.77) = 99.997% kept T HB3 PRO 52 - HB2 PRO 93 6.47 +/- 0.49 0.898% * 0.3056% (0.31 10.00 0.02 2.26) = 0.003% HB2 LEU 71 - HG3 GLN 30 7.56 +/- 0.71 0.383% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 PRO 93 15.11 +/- 0.73 0.005% * 0.0827% (0.84 1.00 0.02 0.02) = 0.000% T HB3 GLN 17 - HG3 GLN 30 12.63 +/- 1.04 0.017% * 0.0215% (0.02 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 93 16.01 +/- 0.60 0.004% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HG3 GLN 30 10.37 +/- 0.90 0.055% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 PRO 93 17.32 +/- 0.67 0.002% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 93 17.54 +/- 0.62 0.002% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 93 17.44 +/- 0.73 0.002% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 93 20.23 +/- 0.48 0.001% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HB2 PRO 93 18.35 +/- 1.00 0.002% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 93 18.51 +/- 0.85 0.001% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% T HG2 PRO 93 - HG3 GLN 30 21.87 +/- 0.97 0.001% * 0.0772% (0.08 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 GLN 30 16.16 +/- 0.55 0.003% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 GLN 30 16.82 +/- 0.96 0.003% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 GLN 30 16.80 +/- 0.88 0.003% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 GLN 30 16.11 +/- 0.49 0.003% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 GLN 30 22.40 +/- 1.37 0.000% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 GLN 30 25.52 +/- 0.71 0.000% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.05 A, kept. Peak 1083 (3.58, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 130.8: * O T HD2 PRO 93 - HB2 PRO 93 4.01 +/- 0.07 95.937% * 99.6822% (0.73 10.00 5.40 130.77) = 99.999% kept HA THR 77 - HB2 PRO 93 9.56 +/- 0.80 0.608% * 0.1231% (0.90 1.00 0.02 0.02) = 0.001% HB2 TRP 27 - HG3 GLN 30 7.21 +/- 0.67 3.414% * 0.0078% (0.06 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HB2 PRO 93 16.98 +/- 1.08 0.019% * 0.0997% (0.73 1.00 0.02 0.02) = 0.000% T HD2 PRO 93 - HG3 GLN 30 22.40 +/- 0.66 0.003% * 0.0777% (0.06 10.00 0.02 0.02) = 0.000% HA THR 77 - HG3 GLN 30 16.64 +/- 0.62 0.019% * 0.0096% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1084 (3.34, 2.06, 34.10 ppm): 12 chemical-shift based assignments, quality = 0.896, support = 5.39, residual support = 130.7: * O T HD3 PRO 93 - HB2 PRO 93 3.62 +/- 0.21 57.078% * 97.4649% (0.90 10.00 5.40 130.77) = 99.917% kept HB3 CYS 53 - HB2 PRO 93 4.10 +/- 1.21 38.773% * 0.1077% (0.99 1.00 0.02 0.02) = 0.075% QB PHE 55 - HB2 PRO 93 6.69 +/- 1.16 3.394% * 0.0870% (0.80 1.00 0.02 0.02) = 0.005% T HD2 ARG+ 54 - HB2 PRO 93 10.74 +/- 0.79 0.085% * 1.0868% (1.00 10.00 0.02 0.02) = 0.002% HB2 PHE 59 - HB2 PRO 93 7.91 +/- 0.81 0.653% * 0.0572% (0.53 1.00 0.02 0.02) = 0.001% T HD3 PRO 68 - HB2 PRO 93 20.53 +/- 1.09 0.002% * 0.9427% (0.87 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG3 GLN 30 16.96 +/- 0.85 0.007% * 0.0735% (0.07 10.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HG3 GLN 30 22.09 +/- 0.70 0.001% * 0.0759% (0.07 10.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 GLN 30 26.59 +/- 1.68 0.000% * 0.0847% (0.08 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 GLN 30 20.15 +/- 0.93 0.002% * 0.0084% (0.08 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 GLN 30 18.94 +/- 1.07 0.003% * 0.0045% (0.04 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 GLN 30 22.61 +/- 0.76 0.001% * 0.0068% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 1085 (5.07, 1.81, 24.81 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.31, residual support = 130.8: * O T HA PRO 93 - HG2 PRO 93 3.97 +/- 0.00 100.000% *100.0000% (1.00 10.00 5.31 130.77) = 100.000% kept Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1086 (2.06, 1.81, 24.81 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 130.7: * O T HB2 PRO 93 - HG2 PRO 93 2.86 +/- 0.23 91.947% * 98.7141% (1.00 10.00 5.40 130.77) = 99.974% kept T HG3 PRO 52 - HG2 PRO 93 4.72 +/- 0.75 7.631% * 0.3047% (0.31 10.00 0.02 2.26) = 0.026% T HG2 PRO 58 - HG2 PRO 93 9.86 +/- 1.11 0.077% * 0.3047% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 108 - HG2 PRO 93 8.34 +/- 0.83 0.189% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 PRO 93 8.78 +/- 0.72 0.141% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 PRO 93 12.81 +/- 0.63 0.013% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 PRO 93 21.87 +/- 0.97 0.001% * 0.2745% (0.28 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 PRO 93 20.92 +/- 0.92 0.001% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 PRO 93 26.24 +/- 0.76 0.000% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 93 26.32 +/- 1.64 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 93 34.10 +/- 3.44 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1087 (1.81, 1.81, 24.81 ppm): 1 diagonal assignment: * HG2 PRO 93 - HG2 PRO 93 (1.00) kept Peak 1088 (3.58, 1.81, 24.81 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 4.0, residual support = 130.8: * O T HD2 PRO 93 - HG2 PRO 93 2.30 +/- 0.00 99.992% * 99.7770% (0.73 10.00 4.00 130.77) = 100.000% kept HA THR 77 - HG2 PRO 93 11.24 +/- 0.38 0.008% * 0.1232% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 27 - HG2 PRO 93 19.18 +/- 0.69 0.000% * 0.0998% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1089 (3.34, 1.81, 24.81 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 4.0, residual support = 130.8: * O T HD3 PRO 93 - HG2 PRO 93 2.91 +/- 0.00 92.034% * 98.6805% (0.90 10.00 4.00 130.77) = 99.991% kept HB3 CYS 53 - HG2 PRO 93 5.59 +/- 1.06 3.691% * 0.1091% (0.99 1.00 0.02 0.02) = 0.004% QB PHE 55 - HG2 PRO 93 5.51 +/- 1.03 4.017% * 0.0881% (0.80 1.00 0.02 0.02) = 0.004% HB2 PHE 59 - HG2 PRO 93 8.46 +/- 1.28 0.214% * 0.0579% (0.53 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 PRO 93 10.52 +/- 0.68 0.044% * 0.1100% (1.00 1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 PRO 93 21.86 +/- 1.35 0.001% * 0.9545% (0.87 10.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1090 (4.95, 4.95, 63.38 ppm): 1 diagonal assignment: * HA THR 94 - HA THR 94 (1.00) kept Peak 1091 (3.95, 4.95, 63.38 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T HB THR 94 - HA THR 94 3.05 +/- 0.02 99.840% * 99.2375% (0.84 10.00 2.43 25.27) = 100.000% kept QB SER 117 - HA THR 94 11.04 +/- 0.35 0.045% * 0.0488% (0.41 1.00 0.02 0.02) = 0.000% QB SER 85 - HA THR 94 12.74 +/- 0.50 0.019% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HA THR 94 10.54 +/- 0.32 0.060% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% QB SER 48 - HA THR 94 13.65 +/- 0.55 0.013% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HA THR 94 13.97 +/- 0.29 0.011% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA THR 94 15.81 +/- 0.47 0.005% * 0.1188% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA THR 94 16.12 +/- 0.48 0.005% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA THR 94 18.73 +/- 0.49 0.002% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA THR 94 21.72 +/- 0.58 0.001% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.15 A, kept. Peak 1092 (1.19, 4.95, 63.38 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.95, residual support = 25.3: * O T QG2 THR 94 - HA THR 94 2.48 +/- 0.11 99.975% * 99.7175% (1.00 10.00 2.95 25.27) = 100.000% kept HB3 LYS+ 112 - HA THR 94 12.42 +/- 0.46 0.007% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA THR 94 12.62 +/- 0.84 0.006% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA THR 94 11.41 +/- 0.49 0.011% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA THR 94 16.91 +/- 0.37 0.001% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1093 (4.95, 3.95, 72.97 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T HA THR 94 - HB THR 94 3.05 +/- 0.02 99.850% * 99.9751% (0.84 10.00 2.43 25.27) = 100.000% kept HA LYS+ 74 - HB THR 94 9.11 +/- 0.51 0.150% * 0.0249% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1094 (3.95, 3.95, 72.97 ppm): 1 diagonal assignment: * HB THR 94 - HB THR 94 (0.70) kept Peak 1095 (1.19, 3.95, 72.97 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T QG2 THR 94 - HB THR 94 2.17 +/- 0.01 99.992% * 99.7175% (0.84 10.00 2.43 25.27) = 100.000% kept HG13 ILE 103 - HB THR 94 10.96 +/- 0.40 0.006% * 0.0308% (0.26 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB THR 94 15.37 +/- 0.45 0.001% * 0.0995% (0.83 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB THR 94 15.44 +/- 0.78 0.001% * 0.0798% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB THR 94 16.68 +/- 0.43 0.000% * 0.0724% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1096 (4.95, 1.19, 21.81 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.95, residual support = 25.3: * O T HA THR 94 - QG2 THR 94 2.48 +/- 0.11 99.933% * 99.9751% (1.00 10.00 2.95 25.27) = 100.000% kept HA LYS+ 74 - QG2 THR 94 8.59 +/- 0.51 0.067% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1097 (3.95, 1.19, 21.81 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.43, residual support = 25.3: * O T HB THR 94 - QG2 THR 94 2.17 +/- 0.01 99.950% * 99.2375% (0.84 10.00 2.43 25.27) = 100.000% kept QB SER 85 - QG2 THR 94 8.77 +/- 0.45 0.024% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% QB SER 117 - QG2 THR 94 10.04 +/- 0.46 0.011% * 0.0488% (0.41 1.00 0.02 0.02) = 0.000% QB SER 48 - QG2 THR 94 12.04 +/- 0.58 0.004% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 THR 94 10.70 +/- 0.17 0.007% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 120 - QG2 THR 94 14.11 +/- 0.46 0.001% * 0.1188% (1.00 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QG2 THR 94 13.74 +/- 0.49 0.002% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 THR 94 13.75 +/- 0.18 0.002% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QG2 THR 94 16.70 +/- 0.47 0.000% * 0.0908% (0.76 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QG2 THR 94 18.71 +/- 0.72 0.000% * 0.0992% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 1098 (1.19, 1.19, 21.81 ppm): 1 diagonal assignment: * QG2 THR 94 - QG2 THR 94 (1.00) kept Peak 1099 (5.96, 5.96, 55.53 ppm): 1 diagonal assignment: * HA PHE 95 - HA PHE 95 (1.00) kept Peak 1100 (3.20, 5.96, 55.53 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.44, residual support = 73.5: * O T HB2 PHE 95 - HA PHE 95 3.07 +/- 0.01 100.000% *100.0000% (1.00 10.00 3.44 73.53) = 100.000% kept Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1101 (2.54, 5.96, 55.53 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 73.5: * O T HB3 PHE 95 - HA PHE 95 2.60 +/- 0.06 99.991% * 99.8670% (1.00 10.00 4.00 73.53) = 100.000% kept HG2 GLN 116 - HA PHE 95 12.55 +/- 0.60 0.008% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HA PHE 95 20.33 +/- 0.53 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1102 (5.96, 3.20, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.44, residual support = 73.5: * O T HA PHE 95 - HB2 PHE 95 3.07 +/- 0.01 100.000% *100.0000% (1.00 10.00 3.44 73.53) = 100.000% kept Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1103 (3.20, 3.20, 40.96 ppm): 1 diagonal assignment: * HB2 PHE 95 - HB2 PHE 95 (1.00) kept Peak 1104 (2.54, 3.20, 40.96 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 73.5: * O T HB3 PHE 95 - HB2 PHE 95 1.75 +/- 0.00 99.997% * 99.8670% (1.00 10.00 3.31 73.53) = 100.000% kept HG2 GLN 116 - HB2 PHE 95 10.13 +/- 0.49 0.003% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 PHE 95 23.22 +/- 0.52 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 1105 (5.96, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.0, residual support = 73.5: * O T HA PHE 95 - HB3 PHE 95 2.60 +/- 0.06 100.000% *100.0000% (1.00 10.00 4.00 73.53) = 100.000% kept Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1106 (3.20, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 3.31, residual support = 73.5: * O T HB2 PHE 95 - HB3 PHE 95 1.75 +/- 0.00 100.000% *100.0000% (1.00 10.00 3.31 73.53) = 100.000% kept Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 1107 (2.54, 2.54, 40.96 ppm): 1 diagonal assignment: * HB3 PHE 95 - HB3 PHE 95 (1.00) kept Peak 1108 (5.31, 5.31, 54.03 ppm): 1 diagonal assignment: * HA MET 96 - HA MET 96 (0.96) kept Peak 1109 (2.21, 5.31, 54.03 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HB2 MET 96 - HA MET 96 3.07 +/- 0.00 98.328% * 99.6213% (0.98 10.00 5.00 115.51) = 99.999% kept HB2 ASP- 105 - HA MET 96 6.11 +/- 0.27 1.631% * 0.0410% (0.40 1.00 0.02 0.02) = 0.001% HB VAL 70 - HA MET 96 12.19 +/- 0.47 0.026% * 0.0761% (0.75 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 96 15.46 +/- 0.45 0.006% * 0.0723% (0.71 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 96 16.22 +/- 0.39 0.005% * 0.0644% (0.63 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA MET 96 17.06 +/- 0.55 0.003% * 0.0684% (0.67 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA MET 96 19.97 +/- 0.42 0.001% * 0.0564% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1110 (1.93, 5.31, 54.03 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HB3 MET 96 - HA MET 96 2.58 +/- 0.04 99.987% * 99.7402% (0.98 10.00 5.00 115.51) = 100.000% kept HB2 LEU 40 - HA MET 96 11.69 +/- 0.34 0.012% * 0.0799% (0.78 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 96 22.56 +/- 1.01 0.000% * 0.0865% (0.85 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA MET 96 19.25 +/- 0.66 0.001% * 0.0249% (0.24 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 96 29.85 +/- 3.18 0.000% * 0.0685% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1111 (2.61, 5.31, 54.03 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.44, residual support = 115.5: * O T HG2 MET 96 - HA MET 96 2.86 +/- 0.60 99.991% * 99.6261% (0.98 10.00 4.44 115.51) = 100.000% kept T HB2 PRO 52 - HA MET 96 14.88 +/- 0.30 0.009% * 0.3739% (0.37 10.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1112 (2.47, 5.31, 54.03 ppm): 5 chemical-shift based assignments, quality = 0.595, support = 4.44, residual support = 115.5: * O T HG3 MET 96 - HA MET 96 3.00 +/- 0.48 98.662% * 99.7437% (0.59 10.00 4.44 115.51) = 100.000% kept HB3 TRP 87 - HA MET 96 6.53 +/- 0.39 1.319% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HA MET 96 15.26 +/- 0.57 0.009% * 0.0457% (0.27 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HA MET 96 14.99 +/- 0.64 0.009% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HA MET 96 20.95 +/- 1.04 0.001% * 0.1374% (0.82 1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1113 (5.31, 2.21, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HA MET 96 - HB2 MET 96 3.07 +/- 0.00 99.677% * 99.9773% (0.98 10.00 5.00 115.51) = 100.000% kept HA PHE 72 - HB2 MET 96 8.04 +/- 0.41 0.323% * 0.0227% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 1114 (2.21, 2.21, 36.87 ppm): 1 diagonal assignment: * HB2 MET 96 - HB2 MET 96 (1.00) kept Peak 1115 (1.93, 2.21, 36.87 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 115.5: * O T HB3 MET 96 - HB2 MET 96 1.75 +/- 0.00 99.999% * 99.7402% (1.00 10.00 5.00 115.51) = 100.000% kept HB2 LEU 40 - HB2 MET 96 11.38 +/- 0.41 0.001% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 MET 96 20.41 +/- 1.08 0.000% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB2 MET 96 19.68 +/- 0.70 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 MET 96 27.68 +/- 3.31 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.00 A, kept. Peak 1116 (2.61, 2.21, 36.87 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.5: * O T HG2 MET 96 - HB2 MET 96 2.73 +/- 0.33 99.996% * 99.6261% (1.00 10.00 4.44 115.51) = 100.000% kept T HB2 PRO 52 - HB2 MET 96 15.59 +/- 0.28 0.004% * 0.3739% (0.38 10.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1117 (2.47, 2.21, 36.87 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 115.5: * O T HG3 MET 96 - HB2 MET 96 2.55 +/- 0.25 99.248% * 99.7437% (0.61 10.00 4.44 115.51) = 100.000% kept HB3 TRP 87 - HB2 MET 96 5.90 +/- 0.23 0.748% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 MET 96 18.98 +/- 1.10 0.001% * 0.1374% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 MET 96 15.62 +/- 0.54 0.002% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 MET 96 17.31 +/- 0.51 0.001% * 0.0457% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1118 (5.31, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.0, residual support = 115.5: * O T HA MET 96 - HB3 MET 96 2.58 +/- 0.04 99.958% * 99.9773% (0.98 10.00 5.00 115.51) = 100.000% kept HA PHE 72 - HB3 MET 96 9.48 +/- 0.37 0.042% * 0.0227% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 1119 (2.21, 1.93, 36.87 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 115.5: * O T HB2 MET 96 - HB3 MET 96 1.75 +/- 0.00 99.992% * 99.6213% (1.00 10.00 5.00 115.51) = 100.000% kept HB2 ASP- 105 - HB3 MET 96 8.68 +/- 0.26 0.007% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB3 MET 96 13.19 +/- 0.44 0.001% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 96 14.13 +/- 0.34 0.000% * 0.0644% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 96 16.21 +/- 0.41 0.000% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 MET 96 16.83 +/- 0.69 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 MET 96 17.77 +/- 0.47 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 1120 (1.93, 1.93, 36.87 ppm): 1 diagonal assignment: * HB3 MET 96 - HB3 MET 96 (1.00) kept Peak 1121 (2.61, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.5: * O T HG2 MET 96 - HB3 MET 96 2.74 +/- 0.19 99.995% * 99.6261% (1.00 10.00 4.44 115.51) = 100.000% kept T HB2 PRO 52 - HB3 MET 96 14.54 +/- 0.27 0.005% * 0.3739% (0.38 10.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1122 (2.47, 1.93, 36.87 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 115.5: * O T HG3 MET 96 - HB3 MET 96 2.95 +/- 0.08 92.888% * 99.7437% (0.61 10.00 4.44 115.51) = 99.997% kept HB3 TRP 87 - HB3 MET 96 4.59 +/- 0.29 7.105% * 0.0366% (0.22 1.00 0.02 0.02) = 0.003% HB3 ASP- 62 - HB3 MET 96 16.10 +/- 0.53 0.004% * 0.0366% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB3 MET 96 20.59 +/- 1.04 0.001% * 0.1374% (0.84 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 MET 96 17.05 +/- 0.56 0.003% * 0.0457% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1123 (5.31, 2.61, 32.67 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.44, residual support = 115.5: * O T HA MET 96 - HG2 MET 96 2.86 +/- 0.60 99.860% * 99.6779% (0.98 10.00 4.44 115.51) = 100.000% kept HA PHE 72 - HG2 MET 96 10.17 +/- 0.62 0.127% * 0.0226% (0.22 1.00 0.02 0.02) = 0.000% T HA MET 96 - HB2 PRO 52 14.88 +/- 0.30 0.009% * 0.2928% (0.29 10.00 0.02 0.02) = 0.000% HA PHE 72 - HB2 PRO 52 17.78 +/- 0.68 0.003% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1124 (2.21, 2.61, 32.67 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.5: * O T HB2 MET 96 - HG2 MET 96 2.73 +/- 0.33 99.649% * 99.2205% (1.00 10.00 4.44 115.51) = 100.000% kept HB2 ASP- 105 - HG2 MET 96 7.91 +/- 0.92 0.315% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% T HB2 MET 96 - HB2 PRO 52 15.59 +/- 0.28 0.004% * 0.2915% (0.29 10.00 0.02 0.02) = 0.000% HB VAL 70 - HG2 MET 96 12.96 +/- 0.63 0.010% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 MET 96 14.23 +/- 0.66 0.006% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG2 MET 96 16.42 +/- 0.50 0.003% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 PRO 52 13.54 +/- 0.60 0.008% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG2 MET 96 17.77 +/- 0.73 0.002% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 MET 96 18.27 +/- 1.03 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 PRO 52 17.22 +/- 0.50 0.002% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB2 PRO 52 19.70 +/- 0.85 0.001% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB2 PRO 52 21.66 +/- 0.74 0.000% * 0.0223% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 PRO 52 26.37 +/- 0.60 0.000% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 PRO 52 29.62 +/- 0.49 0.000% * 0.0212% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1125 (1.93, 2.61, 32.67 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 115.5: * O T HB3 MET 96 - HG2 MET 96 2.74 +/- 0.19 99.372% * 99.3732% (1.00 10.00 4.44 115.51) = 100.000% kept HB3 ARG+ 54 - HB2 PRO 52 6.87 +/- 0.88 0.603% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 96 11.77 +/- 0.57 0.019% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% T HB3 MET 96 - HB2 PRO 52 14.54 +/- 0.27 0.005% * 0.2919% (0.29 10.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HG2 MET 96 22.49 +/- 1.37 0.000% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG2 MET 96 21.44 +/- 0.79 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG2 MET 96 29.47 +/- 3.56 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 PRO 52 23.84 +/- 0.63 0.000% * 0.0234% (0.24 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 PRO 52 27.57 +/- 1.34 0.000% * 0.0253% (0.25 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 52 35.46 +/- 3.40 0.000% * 0.0201% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1126 (2.61, 2.61, 32.67 ppm): 2 diagonal assignments: * HG2 MET 96 - HG2 MET 96 (1.00) kept HB2 PRO 52 - HB2 PRO 52 (0.11) kept Peak 1127 (2.47, 2.61, 32.67 ppm): 10 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 115.5: * O T HG3 MET 96 - HG2 MET 96 1.75 +/- 0.00 99.880% * 99.2819% (0.61 10.00 4.00 115.51) = 100.000% kept HB3 TRP 87 - HG2 MET 96 5.61 +/- 0.52 0.119% * 0.0364% (0.22 1.00 0.02 0.02) = 0.000% T HG3 MET 96 - HB2 PRO 52 17.24 +/- 0.31 0.000% * 0.2916% (0.18 10.00 0.02 0.02) = 0.000% T HB3 ASP- 62 - HB2 PRO 52 15.70 +/- 1.08 0.000% * 0.1071% (0.07 10.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 MET 96 19.31 +/- 0.84 0.000% * 0.1367% (0.84 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 PRO 52 14.48 +/- 0.80 0.000% * 0.0134% (0.08 1.00 0.02 0.02) = 0.000% HG3 GLN 116 - HG2 MET 96 17.97 +/- 0.96 0.000% * 0.0455% (0.28 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG2 MET 96 17.25 +/- 0.70 0.000% * 0.0364% (0.22 1.00 0.02 0.02) = 0.000% HB3 TRP 87 - HB2 PRO 52 15.06 +/- 0.34 0.000% * 0.0107% (0.07 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 PRO 52 33.33 +/- 1.44 0.000% * 0.0402% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1128 (5.31, 2.47, 32.67 ppm): 2 chemical-shift based assignments, quality = 0.595, support = 4.44, residual support = 115.5: * O T HA MET 96 - HG3 MET 96 3.00 +/- 0.48 99.874% * 99.9773% (0.59 10.00 4.44 115.51) = 100.000% kept HA PHE 72 - HG3 MET 96 9.74 +/- 0.49 0.126% * 0.0227% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 1129 (2.21, 2.47, 32.67 ppm): 7 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 115.5: * O T HB2 MET 96 - HG3 MET 96 2.55 +/- 0.25 99.806% * 99.6213% (0.61 10.00 4.44 115.51) = 100.000% kept HB2 ASP- 105 - HG3 MET 96 7.94 +/- 0.57 0.176% * 0.0410% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 70 - HG3 MET 96 12.44 +/- 0.62 0.009% * 0.0761% (0.46 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 MET 96 13.66 +/- 0.34 0.005% * 0.0723% (0.44 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 MET 96 16.51 +/- 0.57 0.001% * 0.0644% (0.39 1.00 0.02 0.02) = 0.000% QG GLN 17 - HG3 MET 96 17.41 +/- 0.76 0.001% * 0.0684% (0.42 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 MET 96 18.07 +/- 0.67 0.001% * 0.0564% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1130 (1.93, 2.47, 32.67 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 4.44, residual support = 115.5: * O T HB3 MET 96 - HG3 MET 96 2.95 +/- 0.08 99.962% * 99.7402% (0.61 10.00 4.44 115.51) = 100.000% kept HB2 LEU 40 - HG3 MET 96 11.18 +/- 0.52 0.037% * 0.0799% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HG3 MET 96 22.04 +/- 1.09 0.001% * 0.0865% (0.53 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG3 MET 96 21.63 +/- 0.66 0.001% * 0.0249% (0.15 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HG3 MET 96 29.01 +/- 3.26 0.000% * 0.0685% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1131 (2.61, 2.47, 32.67 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 115.5: * O T HG2 MET 96 - HG3 MET 96 1.75 +/- 0.00 100.000% * 99.6261% (0.61 10.00 4.00 115.51) = 100.000% kept T HB2 PRO 52 - HG3 MET 96 17.24 +/- 0.31 0.000% * 0.3739% (0.23 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1132 (2.47, 2.47, 32.67 ppm): 1 diagonal assignment: * HG3 MET 96 - HG3 MET 96 (0.37) kept Peak 1133 (5.36, 5.36, 56.63 ppm): 1 diagonal assignment: * HA PHE 97 - HA PHE 97 (1.00) kept Peak 1134 (2.99, 5.36, 56.63 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.89, residual support = 62.5: * O T HB2 PHE 97 - HA PHE 97 3.01 +/- 0.03 99.273% * 99.7149% (1.00 10.00 2.89 62.50) = 100.000% kept QE LYS+ 106 - HA PHE 97 8.34 +/- 0.55 0.247% * 0.0724% (0.73 1.00 0.02 11.41) = 0.000% QE LYS+ 99 - HA PHE 97 7.80 +/- 0.48 0.362% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA PHE 97 9.93 +/- 0.83 0.094% * 0.0525% (0.53 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 97 12.78 +/- 0.44 0.018% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA PHE 97 15.19 +/- 0.54 0.006% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 1135 (2.36, 5.36, 56.63 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.44, residual support = 62.5: * O T HB3 PHE 97 - HA PHE 97 2.73 +/- 0.15 99.971% * 99.7224% (0.95 10.00 3.44 62.50) = 100.000% kept HB2 GLU- 100 - HA PHE 97 11.39 +/- 0.48 0.021% * 0.0766% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA PHE 97 14.79 +/- 0.29 0.004% * 0.0881% (0.84 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HA PHE 97 16.03 +/- 0.79 0.003% * 0.0945% (0.90 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA PHE 97 17.72 +/- 0.70 0.001% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1136 (5.36, 2.99, 40.60 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 2.89, residual support = 62.5: * O T HA PHE 97 - HB2 PHE 97 3.01 +/- 0.03 100.000% *100.0000% (1.00 10.00 2.89 62.50) = 100.000% kept Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1137 (2.99, 2.99, 40.60 ppm): 1 diagonal assignment: * HB2 PHE 97 - HB2 PHE 97 (1.00) kept Peak 1138 (2.36, 2.99, 40.60 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.31, residual support = 62.5: * O T HB3 PHE 97 - HB2 PHE 97 1.75 +/- 0.00 99.998% * 99.7224% (0.95 10.00 3.31 62.50) = 100.000% kept HB2 GLU- 100 - HB2 PHE 97 12.59 +/- 0.79 0.001% * 0.0766% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 PHE 97 12.99 +/- 0.35 0.001% * 0.0881% (0.84 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PHE 97 15.98 +/- 1.01 0.000% * 0.0945% (0.90 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HB2 PHE 97 19.50 +/- 0.68 0.000% * 0.0185% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 1139 (5.36, 2.36, 40.60 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.44, residual support = 62.5: * O T HA PHE 97 - HB3 PHE 97 2.73 +/- 0.15 100.000% *100.0000% (0.95 10.00 3.44 62.50) = 100.000% kept Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 1140 (2.99, 2.36, 40.60 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.31, residual support = 62.5: * O T HB2 PHE 97 - HB3 PHE 97 1.75 +/- 0.00 99.951% * 99.7149% (0.95 10.00 3.31 62.50) = 100.000% kept QE LYS+ 99 - HB3 PHE 97 6.98 +/- 0.63 0.030% * 0.0410% (0.39 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HB3 PHE 97 7.87 +/- 0.83 0.016% * 0.0724% (0.69 1.00 0.02 11.41) = 0.000% HB3 PHE 60 - HB3 PHE 97 11.37 +/- 1.13 0.002% * 0.0525% (0.50 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 PHE 97 15.43 +/- 0.53 0.000% * 0.0995% (0.94 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 PHE 97 15.24 +/- 0.64 0.000% * 0.0197% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 1141 (2.36, 2.36, 40.60 ppm): 1 diagonal assignment: * HB3 PHE 97 - HB3 PHE 97 (0.89) kept Peak 1142 (5.51, 5.51, 53.84 ppm): 1 diagonal assignment: * HA LEU 98 - HA LEU 98 (1.00) kept Peak 1143 (1.41, 5.51, 53.84 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 4.97, residual support = 81.6: * O T QB LEU 98 - HA LEU 98 2.20 +/- 0.05 99.930% * 99.2568% (0.87 10.00 4.97 81.58) = 100.000% kept HD3 LYS+ 121 - HA LEU 98 10.21 +/- 1.86 0.019% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LEU 98 8.15 +/- 0.36 0.041% * 0.0226% (0.20 1.00 0.02 0.82) = 0.000% HB2 LEU 80 - HA LEU 98 16.68 +/- 0.47 0.001% * 0.1104% (0.97 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LEU 98 13.53 +/- 1.87 0.002% * 0.0226% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LEU 98 17.31 +/- 0.43 0.000% * 0.1142% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LEU 98 13.90 +/- 0.50 0.002% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LEU 98 16.20 +/- 0.25 0.001% * 0.0602% (0.53 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LEU 98 17.27 +/- 0.58 0.000% * 0.0694% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LEU 98 16.94 +/- 1.16 0.001% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LEU 98 13.88 +/- 0.28 0.002% * 0.0177% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LEU 98 15.85 +/- 0.46 0.001% * 0.0353% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 98 21.91 +/- 2.38 0.000% * 0.0694% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 98 19.96 +/- 0.89 0.000% * 0.0226% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1144 (0.71, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 4.48, residual support = 79.3: * T QD1 LEU 98 - HA LEU 98 3.19 +/- 0.48 63.262% * 94.7427% (1.00 10.00 4.50 81.58) = 96.911% kept QD2 LEU 104 - HA LEU 98 3.59 +/- 0.40 36.722% * 5.2030% (0.31 1.00 3.56 6.20) = 3.089% kept QG2 ILE 19 - HA LEU 98 14.29 +/- 0.63 0.008% * 0.0356% (0.38 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 98 14.81 +/- 1.05 0.008% * 0.0187% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.02 A, kept. Peak 1145 (0.55, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 4.39, residual support = 81.6: * T QD2 LEU 98 - HA LEU 98 3.34 +/- 0.77 92.049% * 98.8770% (1.00 10.00 4.39 81.58) = 99.992% kept QG2 VAL 41 - HA LEU 98 5.53 +/- 0.47 7.660% * 0.0935% (0.95 1.00 0.02 29.38) = 0.008% T QD1 LEU 80 - HA LEU 98 15.18 +/- 1.46 0.024% * 0.9888% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 98 9.92 +/- 0.80 0.266% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1146 (5.51, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 4.97, residual support = 81.6: * O T HA LEU 98 - QB LEU 98 2.20 +/- 0.05 100.000% *100.0000% (0.87 10.00 4.97 81.58) = 100.000% kept Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1147 (1.41, 1.41, 47.50 ppm): 1 diagonal assignment: * QB LEU 98 - QB LEU 98 (0.75) kept Peak 1148 (0.71, 1.41, 47.50 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.53, residual support = 81.6: * O T QD1 LEU 98 - QB LEU 98 2.08 +/- 0.15 99.048% * 99.7344% (0.87 10.00 3.53 81.58) = 100.000% kept QD2 LEU 104 - QB LEU 98 4.66 +/- 0.38 0.945% * 0.0308% (0.27 1.00 0.02 6.20) = 0.000% T QD1 ILE 19 - QB LEU 98 12.18 +/- 0.86 0.003% * 0.1974% (0.17 10.00 0.02 0.02) = 0.000% QG2 ILE 19 - QB LEU 98 11.56 +/- 0.59 0.004% * 0.0374% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1149 (0.55, 1.41, 47.50 ppm): 4 chemical-shift based assignments, quality = 0.861, support = 3.31, residual support = 74.9: * O T QD2 LEU 98 - QB LEU 98 2.18 +/- 0.23 86.650% * 51.1151% (0.87 10.00 3.44 81.58) = 87.293% kept T QG2 VAL 41 - QB LEU 98 3.15 +/- 0.33 13.334% * 48.3528% (0.82 10.00 2.45 29.38) = 12.707% kept T QD1 LEU 80 - QB LEU 98 12.19 +/- 1.31 0.003% * 0.5112% (0.87 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QB LEU 98 9.73 +/- 0.72 0.013% * 0.0210% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1150 (5.51, 0.71, 25.69 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.5, residual support = 81.6: * T HA LEU 98 - QD1 LEU 98 3.19 +/- 0.48 100.000% *100.0000% (1.00 10.00 4.50 81.58) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.18 A, kept. Peak 1151 (1.41, 0.71, 25.69 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 3.53, residual support = 81.6: * O T QB LEU 98 - QD1 LEU 98 2.08 +/- 0.15 99.894% * 98.1517% (0.87 10.00 3.53 81.58) = 100.000% kept T HG LEU 80 - QD1 LEU 98 11.51 +/- 1.06 0.004% * 0.5508% (0.49 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 98 7.52 +/- 0.55 0.065% * 0.0224% (0.20 1.00 0.02 0.82) = 0.000% HD3 LYS+ 121 - QD1 LEU 98 10.83 +/- 1.51 0.011% * 0.1132% (1.00 1.00 0.02 0.02) = 0.000% T HG12 ILE 19 - QD1 LEU 98 13.99 +/- 0.55 0.001% * 0.6863% (0.61 10.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 LEU 98 11.15 +/- 0.76 0.005% * 0.1092% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 98 13.22 +/- 0.74 0.002% * 0.1129% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 98 12.99 +/- 0.77 0.002% * 0.0595% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 98 10.49 +/- 0.50 0.007% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 98 11.66 +/- 0.43 0.004% * 0.0282% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 98 13.47 +/- 0.75 0.002% * 0.0349% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 98 13.02 +/- 1.40 0.003% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 98 18.44 +/- 1.91 0.000% * 0.0686% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 98 17.52 +/- 0.97 0.000% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1152 (0.71, 0.71, 25.69 ppm): 1 diagonal assignment: * QD1 LEU 98 - QD1 LEU 98 (1.00) kept Peak 1153 (0.55, 0.71, 25.69 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.89, residual support = 81.6: * O T QD2 LEU 98 - QD1 LEU 98 2.03 +/- 0.06 97.399% * 98.8770% (1.00 10.00 2.89 81.58) = 99.997% kept QG2 VAL 41 - QD1 LEU 98 4.03 +/- 0.53 2.584% * 0.0935% (0.95 1.00 0.02 29.38) = 0.003% T QD1 LEU 80 - QD1 LEU 98 10.50 +/- 1.07 0.007% * 0.9888% (1.00 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD1 LEU 98 9.71 +/- 0.93 0.010% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1154 (5.51, 0.55, 25.87 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 4.39, residual support = 81.6: * T HA LEU 98 - QD2 LEU 98 3.34 +/- 0.77 99.972% * 99.4301% (1.00 10.00 4.39 81.58) = 100.000% kept T HA LEU 98 - QD1 LEU 80 15.18 +/- 1.46 0.028% * 0.5699% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1155 (1.41, 0.55, 25.87 ppm): 28 chemical-shift based assignments, quality = 0.783, support = 3.75, residual support = 81.7: * O T QB LEU 98 - QD2 LEU 98 2.18 +/- 0.23 41.320% * 57.4071% (0.87 10.00 3.44 81.58) = 79.095% kept O T HB2 LEU 80 - QD1 LEU 80 2.73 +/- 0.26 11.401% * 36.6100% (0.55 10.00 5.00 82.38) = 13.918% kept O HG LEU 80 - QD1 LEU 80 2.11 +/- 0.02 47.004% * 4.4579% (0.28 1.00 4.83 82.38) = 6.987% kept HB VAL 42 - QD2 LEU 98 5.56 +/- 0.73 0.176% * 0.0131% (0.20 1.00 0.02 0.82) = 0.000% T HB2 LEU 80 - QD2 LEU 98 10.83 +/- 0.78 0.003% * 0.6387% (0.97 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 80 8.25 +/- 1.37 0.029% * 0.0379% (0.57 1.00 0.02 0.02) = 0.000% T QB LEU 98 - QD1 LEU 80 12.19 +/- 1.31 0.002% * 0.3291% (0.50 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 98 10.48 +/- 1.99 0.008% * 0.0662% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 80 8.11 +/- 1.41 0.028% * 0.0059% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD2 LEU 98 11.72 +/- 0.85 0.002% * 0.0660% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD2 LEU 98 8.89 +/- 1.00 0.010% * 0.0102% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD2 LEU 98 10.98 +/- 1.15 0.003% * 0.0322% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 98 10.40 +/- 1.13 0.004% * 0.0165% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 98 12.23 +/- 1.10 0.001% * 0.0401% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 LEU 80 11.62 +/- 1.22 0.002% * 0.0230% (0.35 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 98 12.44 +/- 0.72 0.001% * 0.0348% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD2 LEU 98 11.27 +/- 1.20 0.002% * 0.0131% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 98 12.05 +/- 0.64 0.001% * 0.0204% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 80 13.77 +/- 1.23 0.001% * 0.0200% (0.30 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 80 13.39 +/- 1.49 0.001% * 0.0117% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 98 17.06 +/- 2.45 0.000% * 0.0401% (0.61 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 80 12.94 +/- 1.64 0.001% * 0.0075% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 80 16.60 +/- 2.40 0.000% * 0.0230% (0.35 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 80 14.36 +/- 2.08 0.001% * 0.0095% (0.14 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 98 15.67 +/- 0.82 0.000% * 0.0131% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 80 20.95 +/- 2.13 0.000% * 0.0379% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 80 18.12 +/- 1.58 0.000% * 0.0075% (0.11 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 80 18.50 +/- 2.04 0.000% * 0.0075% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 1156 (0.71, 0.55, 25.87 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.89, residual support = 81.6: * O T QD1 LEU 98 - QD2 LEU 98 2.03 +/- 0.06 99.549% * 98.8641% (1.00 10.00 2.89 81.58) = 99.999% kept T QD2 LEU 104 - QD2 LEU 98 5.73 +/- 0.80 0.368% * 0.3051% (0.31 10.00 0.02 6.20) = 0.001% T QD1 LEU 98 - QD1 LEU 80 10.50 +/- 1.07 0.007% * 0.5667% (0.57 10.00 0.02 0.02) = 0.000% QG2 ILE 19 - QD1 LEU 80 7.60 +/- 0.89 0.048% * 0.0213% (0.22 1.00 0.02 0.02) = 0.000% QG2 ILE 19 - QD2 LEU 98 9.75 +/- 1.13 0.010% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 98 10.53 +/- 1.16 0.007% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 80 9.57 +/- 0.99 0.011% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 80 15.72 +/- 1.25 0.001% * 0.1749% (0.18 10.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1157 (0.55, 0.55, 25.87 ppm): 2 diagonal assignments: * QD2 LEU 98 - QD2 LEU 98 (1.00) kept QD1 LEU 80 - QD1 LEU 80 (0.57) kept Peak 1158 (4.38, 4.38, 58.15 ppm): 1 diagonal assignment: * HA LYS+ 99 - HA LYS+ 99 (1.00) kept Peak 1160 (1.24, 4.38, 58.15 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 176.6: * O T HG3 LYS+ 99 - HA LYS+ 99 2.95 +/- 0.49 98.447% * 98.7502% (1.00 10.00 6.44 176.61) = 99.998% kept QG2 THR 39 - HA LYS+ 99 6.56 +/- 0.33 1.223% * 0.0639% (0.65 1.00 0.02 0.02) = 0.001% T HG3 LYS+ 38 - HA LYS+ 99 9.26 +/- 0.62 0.146% * 0.3706% (0.38 10.00 0.02 0.02) = 0.001% HG LEU 71 - HA LYS+ 99 9.36 +/- 0.77 0.166% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HA LYS+ 99 16.20 +/- 0.22 0.005% * 0.4060% (0.41 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 99 17.19 +/- 0.59 0.003% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 99 18.34 +/- 0.82 0.003% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 99 19.37 +/- 0.83 0.002% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 99 16.17 +/- 0.66 0.005% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LYS+ 99 22.96 +/- 0.36 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.11 A, kept. Peak 1161 (1.70, 4.38, 58.15 ppm): 10 chemical-shift based assignments, quality = 0.543, support = 5.95, residual support = 176.6: O T HB3 LYS+ 99 - HA LYS+ 99 2.70 +/- 0.27 89.219% * 28.6795% (0.41 10.00 5.99 176.61) = 77.679% kept * T QD LYS+ 99 - HA LYS+ 99 3.91 +/- 0.17 10.539% * 69.7607% (1.00 10.00 5.82 176.61) = 22.320% kept T QD LYS+ 106 - HA LYS+ 99 11.59 +/- 0.56 0.017% * 0.6961% (1.00 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LYS+ 99 7.82 +/- 0.80 0.211% * 0.0155% (0.22 1.00 0.02 1.24) = 0.000% T HB2 LEU 123 - HA LYS+ 99 15.18 +/- 0.89 0.003% * 0.2868% (0.41 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HA LYS+ 99 16.78 +/- 0.46 0.002% * 0.3670% (0.53 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 99 13.34 +/- 0.62 0.007% * 0.0644% (0.92 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 99 22.51 +/- 0.45 0.000% * 0.0559% (0.80 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 99 23.72 +/- 0.54 0.000% * 0.0479% (0.69 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 99 22.42 +/- 0.45 0.000% * 0.0262% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1162 (1.33, 4.38, 58.15 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.05, residual support = 176.6: * O T HG2 LYS+ 99 - HA LYS+ 99 2.63 +/- 0.36 97.787% * 98.5233% (1.00 10.00 7.05 176.61) = 99.998% kept T HG2 LYS+ 38 - HA LYS+ 99 8.71 +/- 0.46 0.102% * 0.9657% (0.98 10.00 0.02 0.02) = 0.001% HG LEU 98 - HA LYS+ 99 6.28 +/- 0.73 2.041% * 0.0219% (0.22 1.00 0.02 15.58) = 0.000% HB2 LEU 31 - HA LYS+ 99 10.21 +/- 0.62 0.043% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 99 13.35 +/- 0.43 0.007% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 99 13.05 +/- 1.34 0.009% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 99 15.82 +/- 0.41 0.003% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 99 14.94 +/- 0.42 0.004% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 99 18.94 +/- 0.37 0.001% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 99 17.63 +/- 0.29 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 99 16.64 +/- 0.25 0.002% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 99 22.26 +/- 0.35 0.000% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.02 A, kept. Peak 1163 (3.01, 4.38, 58.15 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.45, residual support = 176.6: * T QE LYS+ 99 - HA LYS+ 99 3.84 +/- 0.35 97.035% * 98.3577% (1.00 10.00 5.45 176.61) = 99.986% kept T QE LYS+ 102 - HA LYS+ 99 8.35 +/- 0.94 1.187% * 0.6756% (0.69 10.00 0.02 1.24) = 0.008% T QE LYS+ 38 - HA LYS+ 99 9.47 +/- 0.61 0.531% * 0.8821% (0.90 10.00 0.02 0.02) = 0.005% HB2 PHE 97 - HA LYS+ 99 8.08 +/- 0.39 1.215% * 0.0404% (0.41 1.00 0.02 0.02) = 0.001% HB3 TRP 27 - HA LYS+ 99 15.05 +/- 0.52 0.032% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.01 A, kept. Peak 1164 (4.38, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.0, residual support = 176.6: * O T HA LYS+ 99 - HB2 LYS+ 99 2.82 +/- 0.26 95.141% * 99.5483% (1.00 10.00 7.00 176.61) = 99.999% kept HA LEU 40 - HB2 LYS+ 99 4.73 +/- 0.66 4.758% * 0.0248% (0.25 1.00 0.02 15.03) = 0.001% HA ASN 35 - HB2 LYS+ 99 9.38 +/- 0.39 0.084% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 LYS+ 99 12.88 +/- 1.09 0.012% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LYS+ 99 20.76 +/- 1.29 0.001% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 LYS+ 99 20.80 +/- 0.55 0.001% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HA PHE 59 - HB2 LYS+ 99 17.37 +/- 0.93 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LYS+ 99 18.75 +/- 1.85 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LYS+ 99 20.87 +/- 0.89 0.001% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LYS+ 99 24.13 +/- 2.41 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1165 (1.77, 1.77, 37.34 ppm): 1 diagonal assignment: * HB2 LYS+ 99 - HB2 LYS+ 99 (1.00) kept Peak 1166 (1.24, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 176.6: * O T HG3 LYS+ 99 - HB2 LYS+ 99 2.46 +/- 0.17 99.885% * 98.7502% (1.00 10.00 6.44 176.61) = 100.000% kept T HG3 LYS+ 38 - HB2 LYS+ 99 10.64 +/- 0.65 0.017% * 0.3706% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HB2 LYS+ 99 8.28 +/- 0.52 0.084% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 99 11.85 +/- 0.86 0.009% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HB2 LYS+ 99 16.74 +/- 0.36 0.001% * 0.4060% (0.41 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 99 19.44 +/- 1.10 0.000% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 99 19.88 +/- 1.00 0.000% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 99 16.54 +/- 0.98 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 99 19.58 +/- 0.90 0.000% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LYS+ 99 22.33 +/- 0.51 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 1167 (1.70, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.566, support = 4.99, residual support = 176.6: O HB3 LYS+ 99 - HB2 LYS+ 99 1.75 +/- 0.00 89.042% * 25.1831% (0.41 4.74 176.61) = 73.641% kept * O QD LYS+ 99 - HB2 LYS+ 99 2.55 +/- 0.23 10.914% * 73.5399% (1.00 5.69 176.61) = 26.359% kept QD LYS+ 102 - HB2 LYS+ 99 6.99 +/- 1.08 0.041% * 0.0575% (0.22 0.02 1.24) = 0.000% QD LYS+ 106 - HB2 LYS+ 99 10.84 +/- 0.46 0.002% * 0.2577% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 99 15.41 +/- 0.81 0.000% * 0.2384% (0.92 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 99 14.20 +/- 0.98 0.000% * 0.1062% (0.41 0.02 0.02) = 0.000% QG1 ILE 56 - HB2 LYS+ 99 16.89 +/- 0.83 0.000% * 0.1359% (0.53 0.02 0.02) = 0.000% HB3 MET 92 - HB2 LYS+ 99 22.84 +/- 0.85 0.000% * 0.2068% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 111 - HB2 LYS+ 99 22.86 +/- 0.71 0.000% * 0.1774% (0.69 0.02 0.02) = 0.000% HG3 PRO 93 - HB2 LYS+ 99 22.84 +/- 0.67 0.000% * 0.0969% (0.38 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1168 (1.33, 1.77, 37.34 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.05, residual support = 176.6: * O HG2 LYS+ 99 - HB2 LYS+ 99 3.00 +/- 0.10 99.119% * 98.2805% (1.00 7.05 176.61) = 99.999% kept HG LEU 98 - HB2 LYS+ 99 7.26 +/- 0.70 0.738% * 0.0621% (0.22 0.02 15.58) = 0.000% HG2 LYS+ 38 - HB2 LYS+ 99 10.21 +/- 0.51 0.068% * 0.2733% (0.98 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 99 12.63 +/- 0.57 0.019% * 0.2329% (0.84 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 99 12.15 +/- 1.28 0.030% * 0.0861% (0.31 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 99 14.02 +/- 0.94 0.011% * 0.1579% (0.57 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 99 15.86 +/- 0.56 0.005% * 0.2025% (0.73 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 99 16.12 +/- 0.72 0.004% * 0.1250% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 99 21.50 +/- 0.46 0.001% * 0.2501% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 99 20.68 +/- 0.42 0.001% * 0.1915% (0.69 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 99 18.46 +/- 0.40 0.002% * 0.0951% (0.34 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 99 17.53 +/- 0.33 0.003% * 0.0430% (0.15 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1169 (3.01, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.18, residual support = 176.6: * QE LYS+ 99 - HB2 LYS+ 99 3.72 +/- 0.47 94.499% * 99.0653% (1.00 5.18 176.61) = 99.986% kept QE LYS+ 102 - HB2 LYS+ 99 7.50 +/- 1.35 3.672% * 0.2628% (0.69 0.02 1.24) = 0.010% HB2 PHE 97 - HB2 LYS+ 99 7.59 +/- 0.52 1.536% * 0.1573% (0.41 0.02 0.02) = 0.003% QE LYS+ 38 - HB2 LYS+ 99 10.33 +/- 0.70 0.282% * 0.3431% (0.90 0.02 0.02) = 0.001% HB3 TRP 27 - HB2 LYS+ 99 17.22 +/- 0.72 0.011% * 0.1715% (0.45 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.01 A, kept. Peak 1170 (4.38, 1.24, 26.01 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 6.44, residual support = 176.6: * O T HA LYS+ 99 - HG3 LYS+ 99 2.95 +/- 0.49 76.658% * 97.9094% (1.00 10.00 6.44 176.61) = 99.993% kept HA LEU 40 - HG3 LYS+ 99 4.00 +/- 1.11 18.408% * 0.0244% (0.25 1.00 0.02 15.03) = 0.006% HA ASN 35 - HG3 LYS+ 38 5.16 +/- 0.55 4.351% * 0.0099% (0.10 1.00 0.02 0.02) = 0.001% HA ASN 35 - HG3 LYS+ 99 8.09 +/- 0.63 0.264% * 0.0945% (0.97 1.00 0.02 0.02) = 0.000% T HA LYS+ 99 - HG3 LYS+ 38 9.26 +/- 0.62 0.120% * 0.1022% (0.10 10.00 0.02 0.02) = 0.000% T HA LYS+ 99 - HG12 ILE 89 16.20 +/- 0.22 0.004% * 0.3971% (0.41 10.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 99 13.04 +/- 1.19 0.015% * 0.0849% (0.87 1.00 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 99 22.14 +/- 1.34 0.001% * 0.9262% (0.95 10.00 0.02 0.02) = 0.000% HA LEU 40 - HG3 LYS+ 38 8.91 +/- 0.38 0.148% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG12 ILE 89 15.21 +/- 0.96 0.006% * 0.0376% (0.38 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG12 ILE 89 19.18 +/- 0.60 0.002% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG12 ILE 89 19.96 +/- 0.38 0.001% * 0.0383% (0.39 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 99 22.48 +/- 0.60 0.001% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 99 18.38 +/- 0.96 0.002% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG12 ILE 89 17.02 +/- 0.79 0.003% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG12 ILE 89 17.07 +/- 0.28 0.003% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 99 17.96 +/- 2.08 0.002% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG12 ILE 89 22.63 +/- 0.84 0.001% * 0.0344% (0.35 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 38 18.88 +/- 1.33 0.002% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 38 28.50 +/- 0.83 0.000% * 0.0966% (0.10 10.00 0.02 0.02) = 0.000% HA PRO 58 - HG12 ILE 89 18.68 +/- 0.51 0.002% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 99 21.67 +/- 1.03 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 99 22.98 +/- 2.70 0.000% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 38 17.61 +/- 1.42 0.003% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG12 ILE 89 22.76 +/- 0.93 0.001% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 38 20.52 +/- 2.38 0.001% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 38 24.50 +/- 0.57 0.000% * 0.0025% (0.03 1.00 0.02 0.02) = 0.000% HA SER 13 - HG12 ILE 89 28.53 +/- 2.06 0.000% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 38 30.28 +/- 0.71 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 38 26.82 +/- 0.51 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.02 A, kept. Peak 1172 (1.24, 1.24, 26.01 ppm): 3 diagonal assignments: * HG3 LYS+ 99 - HG3 LYS+ 99 (1.00) kept HG12 ILE 89 - HG12 ILE 89 (0.17) kept HG3 LYS+ 38 - HG3 LYS+ 38 (0.04) kept Peak 1175 (3.01, 1.24, 26.01 ppm): 15 chemical-shift based assignments, quality = 0.908, support = 4.69, residual support = 179.9: * O T QE LYS+ 99 - HG3 LYS+ 99 2.58 +/- 0.52 45.145% * 89.0505% (1.00 10.00 4.74 176.61) = 89.845% kept O T QE LYS+ 38 - HG3 LYS+ 38 2.46 +/- 0.35 54.501% * 8.3338% (0.09 10.00 4.27 208.56) = 10.151% kept T QE LYS+ 102 - HG3 LYS+ 99 8.67 +/- 1.54 0.245% * 0.6117% (0.69 10.00 0.02 1.24) = 0.003% T QE LYS+ 38 - HG3 LYS+ 99 8.48 +/- 0.73 0.033% * 0.7986% (0.90 10.00 0.02 0.02) = 0.001% T QE LYS+ 99 - HG3 LYS+ 38 8.18 +/- 0.92 0.045% * 0.0929% (0.10 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 99 9.57 +/- 0.52 0.014% * 0.0366% (0.41 1.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG12 ILE 89 14.35 +/- 1.12 0.002% * 0.2481% (0.28 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 38 13.09 +/- 1.85 0.005% * 0.0638% (0.07 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG12 ILE 89 17.36 +/- 0.52 0.000% * 0.3611% (0.41 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG12 ILE 89 11.42 +/- 0.50 0.005% * 0.0148% (0.17 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG12 ILE 89 11.87 +/- 0.43 0.004% * 0.0162% (0.18 1.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG12 ILE 89 23.02 +/- 0.49 0.000% * 0.3239% (0.36 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 99 17.75 +/- 1.02 0.000% * 0.0399% (0.45 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 38 17.22 +/- 0.66 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 38 19.43 +/- 0.48 0.000% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1176 (4.38, 1.70, 30.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.82, residual support = 176.6: * T HA LYS+ 99 - QD LYS+ 99 3.91 +/- 0.17 70.719% * 95.6295% (1.00 10.00 5.82 176.61) = 99.984% kept HA LEU 40 - QD LYS+ 99 4.62 +/- 0.47 28.085% * 0.0238% (0.25 1.00 0.02 15.03) = 0.010% T HA LEU 123 - QD LYS+ 99 10.25 +/- 1.01 0.262% * 0.8295% (0.87 10.00 0.02 0.02) = 0.003% T HA LYS+ 99 - QD LYS+ 106 11.59 +/- 0.56 0.114% * 0.7700% (0.81 10.00 0.02 0.02) = 0.001% HA ASN 35 - QD LYS+ 99 8.99 +/- 0.56 0.532% * 0.0923% (0.97 1.00 0.02 0.02) = 0.001% T HA ILE 56 - QD LYS+ 106 13.92 +/- 1.03 0.041% * 0.7283% (0.76 10.00 0.02 0.02) = 0.000% T HA LEU 123 - QD LYS+ 106 15.81 +/- 0.84 0.018% * 0.6679% (0.70 10.00 0.02 0.02) = 0.000% T HA ILE 56 - QD LYS+ 99 19.25 +/- 0.77 0.005% * 0.9046% (0.95 10.00 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 106 13.30 +/- 1.07 0.055% * 0.0643% (0.67 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD LYS+ 106 12.90 +/- 0.51 0.059% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD LYS+ 106 16.82 +/- 0.92 0.012% * 0.0743% (0.78 1.00 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 106 13.92 +/- 0.90 0.040% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 99 18.83 +/- 0.67 0.006% * 0.0799% (0.84 1.00 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 99 15.73 +/- 0.73 0.017% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 99 16.79 +/- 1.33 0.013% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 106 17.09 +/- 0.62 0.011% * 0.0119% (0.12 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 99 18.93 +/- 0.67 0.006% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 99 21.38 +/- 1.87 0.003% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 106 21.67 +/- 1.04 0.003% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 106 27.18 +/- 1.69 0.001% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.06 A, kept. Peak 1179 (1.33, 1.70, 30.22 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.84, residual support = 176.6: * O HG2 LYS+ 99 - QD LYS+ 99 2.39 +/- 0.17 99.274% * 91.6770% (1.00 1.00 5.84 176.61) = 99.998% kept QB ALA 88 - QD LYS+ 106 6.80 +/- 1.07 0.341% * 0.1836% (0.58 1.00 0.02 0.02) = 0.001% T HG2 LYS+ 111 - QD LYS+ 106 10.48 +/- 0.97 0.017% * 2.2673% (0.72 10.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 99 8.71 +/- 0.53 0.046% * 0.3078% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 106 7.81 +/- 1.12 0.146% * 0.0563% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 99 9.33 +/- 1.31 0.056% * 0.0969% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 99 8.58 +/- 0.58 0.054% * 0.0699% (0.22 1.00 0.02 15.58) = 0.000% HB2 LEU 31 - QD LYS+ 99 12.89 +/- 0.53 0.004% * 0.2623% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD LYS+ 106 13.05 +/- 0.50 0.004% * 0.2528% (0.81 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 106 11.16 +/- 0.67 0.012% * 0.0862% (0.27 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 99 12.71 +/- 0.73 0.005% * 0.1778% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 106 12.07 +/- 0.79 0.008% * 0.1133% (0.36 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 99 20.24 +/- 0.58 0.000% * 2.8160% (0.90 10.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 106 10.48 +/- 0.93 0.018% * 0.0390% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 106 13.49 +/- 0.67 0.003% * 0.1431% (0.46 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 106 15.25 +/- 1.08 0.002% * 0.2112% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 106 15.35 +/- 1.45 0.002% * 0.1737% (0.55 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 99 15.96 +/- 0.56 0.001% * 0.2280% (0.73 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 99 15.60 +/- 0.79 0.002% * 0.1408% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 106 15.59 +/- 0.92 0.002% * 0.0780% (0.25 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 106 19.01 +/- 0.94 0.000% * 0.2478% (0.79 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 99 17.96 +/- 0.44 0.001% * 0.1071% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 99 20.37 +/- 0.54 0.000% * 0.2157% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 99 17.38 +/- 0.29 0.001% * 0.0484% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1180 (1.24, 1.70, 30.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.27, residual support = 176.6: * O T HG3 LYS+ 99 - QD LYS+ 99 2.36 +/- 0.17 99.596% * 94.6730% (1.00 10.00 5.27 176.61) = 99.999% kept T HG12 ILE 89 - QD LYS+ 106 7.66 +/- 1.13 0.136% * 0.3134% (0.33 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 99 8.86 +/- 0.78 0.050% * 0.3553% (0.38 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 99 7.12 +/- 0.31 0.145% * 0.0612% (0.65 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 106 12.88 +/- 0.47 0.004% * 0.7623% (0.81 10.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 106 10.36 +/- 0.67 0.017% * 0.1697% (0.18 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 106 11.57 +/- 0.89 0.009% * 0.2600% (0.27 10.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 106 9.82 +/- 0.98 0.024% * 0.0493% (0.52 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 106 15.37 +/- 0.85 0.001% * 0.7606% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 99 11.42 +/- 0.79 0.009% * 0.0938% (0.99 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 99 19.01 +/- 0.80 0.000% * 0.9446% (1.00 10.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QD LYS+ 99 17.01 +/- 0.36 0.001% * 0.3892% (0.41 10.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 99 15.65 +/- 0.67 0.001% * 0.2108% (0.22 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 106 14.16 +/- 0.49 0.002% * 0.0493% (0.52 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 106 19.59 +/- 0.90 0.000% * 0.2861% (0.30 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 106 15.69 +/- 0.73 0.001% * 0.0756% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 99 20.94 +/- 0.65 0.000% * 0.3229% (0.34 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 99 17.97 +/- 0.68 0.001% * 0.0896% (0.95 1.00 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 99 18.99 +/- 0.91 0.000% * 0.0612% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 106 20.23 +/- 0.74 0.000% * 0.0721% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 1181 (3.01, 1.70, 30.22 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 176.6: * O T QE LYS+ 99 - QD LYS+ 99 2.09 +/- 0.02 99.677% * 96.3213% (1.00 10.00 4.42 176.61) = 99.999% kept T QE LYS+ 102 - QD LYS+ 99 8.17 +/- 1.32 0.054% * 0.6616% (0.69 10.00 0.02 1.24) = 0.000% T QE LYS+ 38 - QD LYS+ 99 8.46 +/- 0.75 0.027% * 0.8638% (0.90 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 106 9.14 +/- 1.38 0.029% * 0.5327% (0.55 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD LYS+ 106 6.11 +/- 0.43 0.173% * 0.0319% (0.33 1.00 0.02 11.41) = 0.000% T QE LYS+ 99 - QD LYS+ 106 12.03 +/- 0.66 0.003% * 0.7755% (0.81 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD LYS+ 99 7.99 +/- 0.58 0.036% * 0.0396% (0.41 1.00 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 106 18.37 +/- 0.73 0.000% * 0.6955% (0.72 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 15.41 +/- 1.17 0.001% * 0.0348% (0.36 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 17.09 +/- 0.44 0.000% * 0.0432% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 1188 (4.38, 3.01, 42.52 ppm): 30 chemical-shift based assignments, quality = 0.969, support = 5.3, residual support = 170.0: * T HA LYS+ 99 - QE LYS+ 99 3.84 +/- 0.35 34.910% * 95.9128% (1.00 10.00 5.45 176.61) = 95.910% kept HA LEU 40 - QE LYS+ 99 3.46 +/- 0.34 60.597% * 2.3488% (0.25 1.00 1.96 15.03) = 4.077% kept T HA LYS+ 99 - QE LYS+ 102 8.35 +/- 0.94 0.407% * 0.6541% (0.68 10.00 0.02 1.24) = 0.008% HA ASN 35 - QE LYS+ 38 6.04 +/- 0.62 2.956% * 0.0250% (0.26 1.00 0.02 0.02) = 0.002% T HA LYS+ 99 - QE LYS+ 38 9.47 +/- 0.61 0.167% * 0.2588% (0.27 10.00 0.02 0.02) = 0.001% HA ASN 35 - QE LYS+ 99 8.43 +/- 0.79 0.306% * 0.0926% (0.97 1.00 0.02 0.02) = 0.001% HA LEU 123 - QE LYS+ 99 9.35 +/- 1.03 0.213% * 0.0832% (0.87 1.00 0.02 0.02) = 0.001% HA ASN 35 - QE LYS+ 102 10.92 +/- 1.54 0.131% * 0.0631% (0.66 1.00 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 102 10.60 +/- 1.05 0.094% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 38 9.43 +/- 0.52 0.167% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 99 18.73 +/- 0.82 0.003% * 0.0907% (0.95 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 99 14.94 +/- 0.59 0.010% * 0.0239% (0.25 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 99 18.89 +/- 0.78 0.002% * 0.0801% (0.84 1.00 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 102 18.08 +/- 1.44 0.003% * 0.0567% (0.59 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 99 15.00 +/- 1.23 0.011% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 38 17.74 +/- 1.30 0.004% * 0.0224% (0.23 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 102 21.88 +/- 1.17 0.001% * 0.0546% (0.57 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 102 22.40 +/- 0.92 0.001% * 0.0619% (0.65 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 99 17.91 +/- 0.58 0.003% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 99 19.54 +/- 1.82 0.002% * 0.0130% (0.14 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 102 20.68 +/- 0.93 0.001% * 0.0163% (0.17 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 38 17.39 +/- 1.16 0.004% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 38 19.77 +/- 2.24 0.003% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 102 22.43 +/- 1.33 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 38 26.93 +/- 0.96 0.000% * 0.0245% (0.26 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 102 23.81 +/- 0.66 0.001% * 0.0101% (0.11 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 38 28.11 +/- 0.80 0.000% * 0.0216% (0.23 1.00 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 38 23.30 +/- 0.81 0.001% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 102 26.93 +/- 2.15 0.000% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 38 25.50 +/- 0.78 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1189 (1.72, 3.01, 42.52 ppm): 18 chemical-shift based assignments, quality = 0.439, support = 4.47, residual support = 176.6: O T QD LYS+ 99 - QE LYS+ 99 2.09 +/- 0.02 92.698% * 59.3752% (0.41 10.00 4.42 176.61) = 95.267% kept HB3 LYS+ 99 - QE LYS+ 99 3.49 +/- 0.53 7.137% * 38.3098% (1.00 1.00 5.31 176.61) = 4.732% kept T QD LYS+ 99 - QE LYS+ 102 8.17 +/- 1.32 0.046% * 0.4049% (0.28 10.00 0.02 1.24) = 0.000% T QD LYS+ 106 - QE LYS+ 102 9.14 +/- 1.38 0.027% * 0.3697% (0.26 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 102 7.74 +/- 1.21 0.053% * 0.0985% (0.68 1.00 0.02 1.24) = 0.000% T QD LYS+ 99 - QE LYS+ 38 8.46 +/- 0.75 0.026% * 0.1602% (0.11 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 12.03 +/- 0.66 0.003% * 0.5420% (0.38 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 38 10.38 +/- 0.79 0.007% * 0.0390% (0.27 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 99 15.58 +/- 0.55 0.001% * 0.1416% (0.98 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 102 16.46 +/- 1.09 0.000% * 0.0753% (0.52 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 14.16 +/- 0.70 0.001% * 0.0322% (0.22 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 18.37 +/- 0.73 0.000% * 0.1462% (0.10 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 102 18.09 +/- 0.88 0.000% * 0.0965% (0.67 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 99 19.00 +/- 0.46 0.000% * 0.1104% (0.76 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 17.15 +/- 0.76 0.000% * 0.0219% (0.15 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 38 22.91 +/- 0.57 0.000% * 0.0382% (0.26 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 18.29 +/- 0.71 0.000% * 0.0087% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 38 24.31 +/- 0.58 0.000% * 0.0298% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 1190 (1.24, 3.01, 42.52 ppm): 30 chemical-shift based assignments, quality = 0.902, support = 4.69, residual support = 180.1: * O T HG3 LYS+ 99 - QE LYS+ 99 2.58 +/- 0.52 44.999% * 88.1476% (1.00 10.00 4.74 176.61) = 89.126% kept O T HG3 LYS+ 38 - QE LYS+ 38 2.46 +/- 0.35 54.202% * 8.9252% (0.10 10.00 4.27 208.56) = 10.870% kept T HG3 LYS+ 99 - QE LYS+ 102 8.67 +/- 1.54 0.242% * 0.6011% (0.68 10.00 0.02 1.24) = 0.003% QG2 THR 39 - QE LYS+ 99 5.56 +/- 0.34 0.407% * 0.0570% (0.65 1.00 0.02 0.02) = 0.001% T HG3 LYS+ 38 - QE LYS+ 99 8.18 +/- 0.92 0.045% * 0.3308% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QE LYS+ 38 8.48 +/- 0.73 0.033% * 0.2378% (0.27 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QE LYS+ 102 13.09 +/- 1.85 0.005% * 0.2256% (0.26 10.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 99 10.10 +/- 0.79 0.012% * 0.0874% (0.99 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 38 8.06 +/- 0.45 0.043% * 0.0154% (0.17 1.00 0.02 15.37) = 0.000% T HG12 ILE 89 - QE LYS+ 102 14.35 +/- 1.12 0.002% * 0.2471% (0.28 10.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 99 17.36 +/- 0.52 0.000% * 0.3624% (0.41 10.00 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 102 12.58 +/- 0.94 0.004% * 0.0389% (0.44 1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 38 12.85 +/- 1.04 0.003% * 0.0236% (0.27 1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 102 15.23 +/- 0.80 0.001% * 0.0596% (0.68 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 99 16.45 +/- 0.62 0.001% * 0.0834% (0.95 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 99 18.17 +/- 0.94 0.000% * 0.0880% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 102 17.20 +/- 1.23 0.000% * 0.0389% (0.44 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 99 15.28 +/- 0.71 0.001% * 0.0196% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 99 19.22 +/- 1.06 0.000% * 0.0570% (0.65 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 102 21.00 +/- 0.81 0.000% * 0.0600% (0.68 1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 38 23.02 +/- 0.49 0.000% * 0.0978% (0.11 10.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 102 22.12 +/- 0.71 0.000% * 0.0569% (0.65 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 102 17.48 +/- 0.72 0.000% * 0.0134% (0.15 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 38 19.38 +/- 0.79 0.000% * 0.0225% (0.26 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 99 21.17 +/- 0.78 0.000% * 0.0301% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 102 21.67 +/- 1.33 0.000% * 0.0205% (0.23 1.00 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 38 23.69 +/- 0.94 0.000% * 0.0237% (0.27 1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 38 24.74 +/- 0.67 0.000% * 0.0154% (0.17 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 38 21.74 +/- 0.85 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 38 29.77 +/- 0.69 0.000% * 0.0081% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 1193 (3.01, 3.01, 42.52 ppm): 3 diagonal assignments: * QE LYS+ 99 - QE LYS+ 99 (1.00) kept QE LYS+ 102 - QE LYS+ 102 (0.47) kept QE LYS+ 38 - QE LYS+ 38 (0.24) kept Peak 1194 (3.81, 3.81, 57.72 ppm): 2 diagonal assignments: * HA GLU- 100 - HA GLU- 100 (1.00) kept HA LYS+ 38 - HA LYS+ 38 (0.01) kept Peak 1195 (2.37, 3.81, 57.72 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.1: * O T HB2 GLU- 100 - HA GLU- 100 2.86 +/- 0.22 91.422% * 99.1823% (1.00 10.00 4.26 75.12) = 99.994% kept T HB2 GLU- 100 - HA LYS+ 38 5.00 +/- 1.27 8.310% * 0.0599% (0.06 10.00 0.02 0.02) = 0.005% HB3 PHE 97 - HA GLU- 100 10.69 +/- 0.20 0.037% * 0.0889% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA GLU- 100 9.26 +/- 0.61 0.097% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA LYS+ 38 8.90 +/- 0.56 0.121% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HA GLU- 100 25.08 +/- 0.80 0.000% * 0.4447% (0.45 10.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA LYS+ 38 12.94 +/- 0.28 0.012% * 0.0054% (0.05 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 100 21.58 +/- 0.95 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 100 24.18 +/- 0.35 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% T HB2 PRO 58 - HA LYS+ 38 25.61 +/- 0.80 0.000% * 0.0269% (0.03 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 38 22.97 +/- 0.72 0.000% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA LYS+ 38 25.57 +/- 0.55 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1196 (2.04, 3.81, 57.72 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.1: * O T HB3 GLU- 100 - HA GLU- 100 2.51 +/- 0.19 86.589% * 99.2716% (1.00 10.00 4.26 75.12) = 99.991% kept T HB3 GLU- 100 - HA LYS+ 38 4.12 +/- 1.13 13.363% * 0.0600% (0.06 10.00 0.02 0.02) = 0.009% HB2 GLN 30 - HA GLU- 100 11.49 +/- 0.93 0.014% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 100 13.69 +/- 0.79 0.004% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 100 15.39 +/- 1.92 0.003% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 38 11.52 +/- 0.67 0.012% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 100 17.57 +/- 0.93 0.001% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 100 19.47 +/- 0.53 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 100 20.11 +/- 0.55 0.000% * 0.0861% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LYS+ 38 13.47 +/- 0.52 0.004% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 38 13.41 +/- 1.69 0.006% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 100 20.97 +/- 0.94 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 100 23.52 +/- 0.57 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 38 15.57 +/- 0.70 0.002% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 100 25.36 +/- 0.47 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLU- 100 30.87 +/- 0.78 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA LYS+ 38 20.61 +/- 0.66 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA LYS+ 38 23.11 +/- 0.45 0.000% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 38 20.08 +/- 0.75 0.000% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA LYS+ 38 25.49 +/- 0.53 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA LYS+ 38 32.21 +/- 0.90 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LYS+ 38 27.68 +/- 0.50 0.000% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1197 (2.23, 3.81, 57.72 ppm): 18 chemical-shift based assignments, quality = 0.985, support = 4.63, residual support = 73.9: * O T HG2 GLU- 100 - HA GLU- 100 3.39 +/- 0.53 43.717% * 98.3358% (1.00 10.00 4.70 75.12) = 98.419% kept T HG2 GLU- 100 - HA LYS+ 38 3.20 +/- 0.84 56.202% * 1.2284% (0.06 10.00 0.41 0.02) = 1.581% kept HB2 MET 96 - HA GLU- 100 12.49 +/- 0.41 0.012% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 100 12.08 +/- 0.93 0.019% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 100 14.80 +/- 0.32 0.004% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 100 14.86 +/- 0.57 0.004% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA LYS+ 38 11.50 +/- 0.79 0.027% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 18.53 +/- 1.16 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 100 24.49 +/- 0.60 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HB2 MET 96 - HA LYS+ 38 15.14 +/- 0.22 0.004% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 19.28 +/- 0.61 0.001% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LYS+ 38 15.01 +/- 0.31 0.004% * 0.0022% (0.02 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 38 17.31 +/- 0.30 0.002% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 100 27.47 +/- 0.80 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 17.44 +/- 0.98 0.002% * 0.0015% (0.02 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 38 26.12 +/- 0.62 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 20.21 +/- 0.44 0.001% * 0.0010% (0.01 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 38 30.00 +/- 0.63 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.03 A, kept. Peak 1198 (3.81, 2.37, 29.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.1: * O T HA GLU- 100 - HB2 GLU- 100 2.86 +/- 0.22 91.676% * 98.6741% (1.00 10.00 4.26 75.12) = 99.980% kept T HA LYS+ 38 - HB2 GLU- 100 5.00 +/- 1.27 8.322% * 0.2197% (0.22 10.00 0.02 0.02) = 0.020% T HD2 PRO 58 - HB2 GLU- 100 26.99 +/- 0.60 0.000% * 0.9672% (0.98 10.00 0.02 0.02) = 0.000% HA VAL 83 - HB2 GLU- 100 18.59 +/- 0.55 0.001% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLU- 100 28.21 +/- 0.72 0.000% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 1199 (2.37, 2.37, 29.04 ppm): 1 diagonal assignment: * HB2 GLU- 100 - HB2 GLU- 100 (1.00) kept Peak 1200 (2.04, 2.37, 29.04 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 75.1: * O T HB3 GLU- 100 - HB2 GLU- 100 1.75 +/- 0.00 99.999% * 99.3690% (1.00 10.00 2.00 75.12) = 100.000% kept HB2 GLN 30 - HB2 GLU- 100 13.79 +/- 1.08 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HB2 GLU- 100 15.98 +/- 1.03 0.000% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB2 GLU- 100 20.12 +/- 0.79 0.000% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HB2 GLU- 100 18.68 +/- 0.98 0.000% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HB2 GLU- 100 16.98 +/- 1.88 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB VAL 108 - HB2 GLU- 100 20.98 +/- 0.78 0.000% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 GLU- 100 25.00 +/- 0.49 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB2 GLU- 100 22.89 +/- 0.96 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 100 25.93 +/- 0.77 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB2 GLU- 100 32.38 +/- 0.91 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1201 (2.23, 2.37, 29.04 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.23, residual support = 75.1: * O T HG2 GLU- 100 - HB2 GLU- 100 2.88 +/- 0.13 99.970% * 99.5837% (1.00 10.00 3.23 75.12) = 100.000% kept HB2 MET 96 - HB2 GLU- 100 13.97 +/- 0.42 0.008% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 GLU- 100 15.04 +/- 0.89 0.006% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB2 GLU- 100 13.33 +/- 0.89 0.012% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 GLU- 100 17.10 +/- 1.04 0.002% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB2 GLU- 100 20.22 +/- 0.92 0.001% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLU- 100 26.52 +/- 0.54 0.000% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 GLU- 100 21.42 +/- 1.00 0.001% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 100 28.80 +/- 0.76 0.000% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.25 A, kept. Peak 1202 (3.81, 2.04, 29.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 75.1: * O T HA GLU- 100 - HB3 GLU- 100 2.51 +/- 0.19 86.632% * 99.5406% (1.00 10.00 4.26 75.12) = 99.966% kept T HA LYS+ 38 - HB3 GLU- 100 4.12 +/- 1.13 13.368% * 0.2216% (0.22 10.00 0.02 0.02) = 0.034% HA VAL 83 - HB3 GLU- 100 18.58 +/- 0.70 0.001% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB3 GLU- 100 26.87 +/- 0.90 0.000% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLU- 100 28.08 +/- 0.82 0.000% * 0.0409% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1203 (2.37, 2.04, 29.04 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 75.1: * O T HB2 GLU- 100 - HB3 GLU- 100 1.75 +/- 0.00 99.995% * 99.6840% (1.00 10.00 2.00 75.12) = 100.000% kept HB3 PHE 97 - HB3 GLU- 100 11.61 +/- 0.52 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 100 10.15 +/- 1.05 0.003% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 100 24.95 +/- 0.69 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HB3 GLU- 100 23.18 +/- 1.17 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 100 26.19 +/- 1.23 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1204 (2.04, 2.04, 29.04 ppm): 1 diagonal assignment: * HB3 GLU- 100 - HB3 GLU- 100 (1.00) kept Peak 1205 (2.23, 2.04, 29.04 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.23, residual support = 75.1: * O T HG2 GLU- 100 - HB3 GLU- 100 2.32 +/- 0.07 99.991% * 99.0882% (1.00 10.00 3.23 75.12) = 100.000% kept T HB VAL 70 - HB3 GLU- 100 12.91 +/- 1.25 0.004% * 0.3058% (0.31 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 100 14.04 +/- 0.57 0.002% * 0.0720% (0.73 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLU- 100 15.53 +/- 0.52 0.001% * 0.0860% (0.87 1.00 0.02 0.02) = 0.000% T QG GLN 17 - HB3 GLU- 100 19.61 +/- 1.23 0.000% * 0.2471% (0.25 10.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLU- 100 16.40 +/- 1.13 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLU- 100 26.26 +/- 0.93 0.000% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLU- 100 20.90 +/- 1.06 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 100 28.97 +/- 0.91 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 1206 (3.81, 2.23, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.957, support = 4.46, residual support = 70.9: * O T HA GLU- 100 - HG2 GLU- 100 3.39 +/- 0.53 43.764% * 95.3823% (1.00 10.00 4.70 75.12) = 94.416% kept T HA LYS+ 38 - HG2 GLU- 100 3.20 +/- 0.84 56.235% * 4.3898% (0.22 10.00 0.41 0.02) = 5.584% kept HA VAL 83 - HG2 GLU- 100 20.02 +/- 0.45 0.001% * 0.0952% (1.00 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLU- 100 26.74 +/- 0.68 0.000% * 0.0935% (0.98 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLU- 100 28.39 +/- 0.51 0.000% * 0.0392% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1207 (2.37, 2.23, 38.95 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.23, residual support = 75.1: * O T HB2 GLU- 100 - HG2 GLU- 100 2.88 +/- 0.13 99.937% * 99.6840% (1.00 10.00 3.23 75.12) = 100.000% kept HB3 PHE 97 - HG2 GLU- 100 11.72 +/- 0.58 0.025% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLU- 100 10.89 +/- 0.72 0.038% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HG2 GLU- 100 24.63 +/- 0.65 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLU- 100 24.05 +/- 0.88 0.000% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 100 25.81 +/- 0.96 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.14 A, kept. Peak 1208 (2.04, 2.23, 38.95 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.23, residual support = 75.1: * O T HB3 GLU- 100 - HG2 GLU- 100 2.32 +/- 0.07 99.993% * 98.4783% (1.00 10.00 3.23 75.12) = 100.000% kept T HB3 PRO 68 - HG2 GLU- 100 16.80 +/- 0.87 0.001% * 0.5575% (0.57 10.00 0.02 0.02) = 0.000% T QB GLU- 15 - HG2 GLU- 100 15.52 +/- 1.79 0.001% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 GLU- 100 13.51 +/- 0.95 0.003% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 GLU- 100 15.68 +/- 0.84 0.001% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% T HB2 GLN 17 - HG2 GLU- 100 21.82 +/- 0.96 0.000% * 0.2192% (0.22 10.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLU- 100 19.85 +/- 0.70 0.000% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLU- 100 22.10 +/- 0.54 0.000% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 GLU- 100 25.46 +/- 0.59 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 100 26.51 +/- 0.73 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLU- 100 32.41 +/- 0.63 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 1209 (2.23, 2.23, 38.95 ppm): 1 diagonal assignment: * HG2 GLU- 100 - HG2 GLU- 100 (1.00) kept Peak 1210 (4.14, 4.14, 45.70 ppm): 1 diagonal assignment: * HA1 GLY 101 - HA1 GLY 101 (1.00) kept Peak 1211 (3.52, 4.14, 45.70 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 15.4: * O T HA2 GLY 101 - HA1 GLY 101 1.75 +/- 0.00 100.000% * 99.9625% (1.00 10.00 2.00 15.44) = 100.000% kept HA LEU 63 - HA1 GLY 101 19.00 +/- 1.22 0.000% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 1212 (4.14, 3.52, 45.70 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 15.4: * O T HA1 GLY 101 - HA2 GLY 101 1.75 +/- 0.00 99.993% * 99.5312% (1.00 10.00 2.00 15.44) = 100.000% kept HA ALA 34 - HA2 GLY 101 9.80 +/- 1.24 0.005% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HA ASN 28 - HA2 GLY 101 11.48 +/- 2.26 0.002% * 0.0797% (0.80 1.00 0.02 0.02) = 0.000% HA THR 26 - HA2 GLY 101 17.40 +/- 2.23 0.000% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HA LEU 115 - HA2 GLY 101 20.00 +/- 0.49 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HA2 GLY 101 21.91 +/- 0.76 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HA ALA 124 - HA2 GLY 101 20.42 +/- 1.40 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HA2 GLY 101 29.42 +/- 1.49 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 1213 (3.52, 3.52, 45.70 ppm): 1 diagonal assignment: * HA2 GLY 101 - HA2 GLY 101 (1.00) kept Peak 1214 (4.60, 4.60, 54.68 ppm): 1 diagonal assignment: * HA LYS+ 102 - HA LYS+ 102 (1.00) kept Peak 1215 (1.81, 4.60, 54.68 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 159.7: * O T QB LYS+ 102 - HA LYS+ 102 2.36 +/- 0.08 97.640% * 99.0531% (1.00 10.00 6.31 159.71) = 99.999% kept HG12 ILE 103 - HA LYS+ 102 4.51 +/- 0.35 2.266% * 0.0338% (0.34 1.00 0.02 22.47) = 0.001% T HB VAL 41 - HA LYS+ 102 7.84 +/- 0.91 0.088% * 0.4821% (0.49 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 102 12.69 +/- 0.63 0.004% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 102 19.00 +/- 0.52 0.000% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HA LYS+ 102 21.81 +/- 0.44 0.000% * 0.0971% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 102 22.37 +/- 0.38 0.000% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 102 19.95 +/- 0.75 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 102 24.61 +/- 1.00 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 102 26.82 +/- 0.39 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1216 (1.45, 4.60, 54.68 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 159.7: * O T HG2 LYS+ 102 - HA LYS+ 102 3.17 +/- 0.56 99.809% * 99.3298% (1.00 10.00 5.75 159.71) = 100.000% kept HG LEU 40 - HA LYS+ 102 10.29 +/- 0.81 0.146% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 102 15.16 +/- 0.57 0.012% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 102 18.05 +/- 1.83 0.005% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 102 18.78 +/- 1.66 0.004% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 102 19.40 +/- 0.76 0.003% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA LYS+ 102 20.52 +/- 0.61 0.002% * 0.0862% (0.87 1.00 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 102 16.74 +/- 0.30 0.007% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 102 18.73 +/- 1.29 0.004% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 102 19.97 +/- 0.49 0.002% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 102 19.47 +/- 0.27 0.003% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 102 20.77 +/- 0.67 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 102 20.95 +/- 1.20 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1217 (1.38, 4.60, 54.68 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.7: * O T HG3 LYS+ 102 - HA LYS+ 102 3.08 +/- 0.59 81.348% * 96.7067% (1.00 10.00 5.05 159.71) = 99.991% kept QB LEU 98 - HA LYS+ 102 4.19 +/- 0.29 16.720% * 0.0330% (0.34 1.00 0.02 1.29) = 0.007% T HG3 LYS+ 106 - HA LYS+ 102 9.30 +/- 0.28 0.151% * 0.9148% (0.95 10.00 0.02 0.02) = 0.002% HG LEU 98 - HA LYS+ 102 6.56 +/- 0.53 1.737% * 0.0269% (0.28 1.00 0.02 1.29) = 0.001% T HG3 LYS+ 33 - HA LYS+ 102 15.56 +/- 0.57 0.006% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 102 12.85 +/- 0.50 0.020% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 102 24.84 +/- 1.01 0.000% * 0.9479% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 102 17.33 +/- 0.49 0.004% * 0.0965% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 102 15.33 +/- 0.37 0.007% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 102 17.31 +/- 1.25 0.004% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 102 20.95 +/- 0.70 0.001% * 0.0398% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 102 25.50 +/- 0.37 0.000% * 0.0959% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 102 24.29 +/- 2.66 0.000% * 0.0587% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 102 21.18 +/- 0.50 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1218 (1.68, 4.60, 54.68 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.7: * T QD LYS+ 102 - HA LYS+ 102 3.00 +/- 0.74 99.068% * 98.2489% (1.00 10.00 5.05 159.71) = 100.000% kept QD LYS+ 99 - HA LYS+ 102 7.98 +/- 0.45 0.565% * 0.0219% (0.22 1.00 0.02 1.24) = 0.000% QD LYS+ 106 - HA LYS+ 102 9.42 +/- 0.82 0.258% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HA LYS+ 102 11.33 +/- 1.01 0.075% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 102 14.67 +/- 0.34 0.014% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 102 23.92 +/- 0.57 0.001% * 0.6749% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 102 23.42 +/- 0.76 0.001% * 0.5562% (0.57 10.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 102 16.26 +/- 0.54 0.007% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 102 16.30 +/- 0.75 0.007% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 102 19.68 +/- 0.83 0.003% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 102 23.42 +/- 0.39 0.001% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 102 22.35 +/- 0.83 0.001% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.08 A, kept. Peak 1219 (3.02, 4.60, 54.68 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.7: * T QE LYS+ 102 - HA LYS+ 102 3.20 +/- 0.27 99.762% * 98.4155% (1.00 10.00 5.05 159.71) = 99.998% kept T QE LYS+ 99 - HA LYS+ 102 9.22 +/- 0.49 0.206% * 0.6760% (0.69 10.00 0.02 1.24) = 0.001% T QE LYS+ 38 - HA LYS+ 102 12.54 +/- 0.86 0.032% * 0.9085% (0.92 10.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 1220 (4.60, 1.81, 34.65 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 159.7: * O T HA LYS+ 102 - QB LYS+ 102 2.36 +/- 0.08 99.903% * 99.1785% (1.00 10.00 6.31 159.71) = 100.000% kept T HA LYS+ 102 - HB VAL 41 7.84 +/- 0.91 0.091% * 0.4456% (0.45 10.00 0.02 0.02) = 0.000% HA CYS 21 - HB VAL 41 13.86 +/- 0.64 0.003% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HA CYS 21 - QB LYS+ 102 19.93 +/- 0.59 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA ALA 20 - HB VAL 41 14.19 +/- 0.64 0.002% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QB LYS+ 102 19.17 +/- 0.57 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB VAL 41 19.76 +/- 0.71 0.000% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - QB LYS+ 102 20.26 +/- 0.57 0.000% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - QB LYS+ 102 24.77 +/- 0.62 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 41 21.74 +/- 0.65 0.000% * 0.0200% (0.20 1.00 0.02 0.02) = 0.000% HA TRP 49 - QB LYS+ 102 28.83 +/- 0.34 0.000% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 41 25.99 +/- 0.37 0.000% * 0.0288% (0.29 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1221 (1.81, 1.81, 34.65 ppm): 2 diagonal assignments: * QB LYS+ 102 - QB LYS+ 102 (1.00) kept HB VAL 41 - HB VAL 41 (0.22) kept Peak 1222 (1.45, 1.81, 34.65 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 159.7: * O T HG2 LYS+ 102 - QB LYS+ 102 2.33 +/- 0.14 99.205% * 96.6607% (1.00 10.00 5.31 159.71) = 100.000% kept HG LEU 40 - HB VAL 41 6.14 +/- 0.91 0.543% * 0.0348% (0.36 1.00 0.02 19.98) = 0.000% T HG2 LYS+ 102 - HB VAL 41 9.48 +/- 1.17 0.030% * 0.4343% (0.45 10.00 0.02 0.02) = 0.000% HG LEU 73 - HB VAL 41 7.58 +/- 0.86 0.149% * 0.0426% (0.44 1.00 0.02 0.02) = 0.000% HG LEU 40 - QB LYS+ 102 8.89 +/- 1.09 0.041% * 0.0774% (0.80 1.00 0.02 0.02) = 0.000% T HG LEU 67 - HB VAL 41 13.25 +/- 0.96 0.004% * 0.2983% (0.31 10.00 0.02 0.02) = 0.000% T HG LEU 67 - QB LYS+ 102 16.48 +/- 1.82 0.001% * 0.6640% (0.69 10.00 0.02 0.02) = 0.000% T QG LYS+ 66 - HB VAL 41 15.74 +/- 0.56 0.001% * 0.3767% (0.39 10.00 0.02 0.02) = 0.000% T QG LYS+ 66 - QB LYS+ 102 18.03 +/- 0.73 0.000% * 0.8385% (0.87 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HB VAL 41 12.15 +/- 1.29 0.007% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 102 14.66 +/- 0.75 0.002% * 0.0947% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QB LYS+ 102 15.91 +/- 1.98 0.001% * 0.0664% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 120 - QB LYS+ 102 14.25 +/- 0.39 0.002% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 102 17.51 +/- 0.68 0.001% * 0.0774% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB VAL 41 13.04 +/- 0.96 0.004% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 61 - HB VAL 41 14.63 +/- 0.46 0.002% * 0.0229% (0.24 1.00 0.02 0.02) = 0.000% HG LEU 80 - HB VAL 41 14.05 +/- 1.19 0.003% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HB VAL 41 16.27 +/- 1.10 0.001% * 0.0348% (0.36 1.00 0.02 0.02) = 0.000% QB ALA 61 - QB LYS+ 102 18.21 +/- 0.62 0.000% * 0.0509% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 102 17.91 +/- 0.40 0.001% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 120 - HB VAL 41 15.24 +/- 0.81 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 102 18.55 +/- 1.16 0.000% * 0.0330% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 115 - QB LYS+ 102 18.80 +/- 1.08 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB VAL 41 16.95 +/- 0.55 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 102 19.49 +/- 1.04 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - HB VAL 41 17.82 +/- 1.46 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 1223 (1.38, 1.81, 34.65 ppm): 28 chemical-shift based assignments, quality = 0.813, support = 4.52, residual support = 130.9: * O T HG3 LYS+ 102 - QB LYS+ 102 2.38 +/- 0.18 33.491% * 81.1240% (1.00 10.00 4.75 159.71) = 77.932% kept T QB LEU 98 - HB VAL 41 2.37 +/- 1.02 61.867% * 12.4339% (0.15 10.00 3.69 29.38) = 22.065% kept HG LEU 98 - HB VAL 41 3.87 +/- 0.92 3.952% * 0.0101% (0.12 1.00 0.02 29.38) = 0.001% T HB VAL 42 - HB VAL 41 6.11 +/- 0.20 0.107% * 0.3573% (0.44 10.00 0.02 19.10) = 0.001% QB LEU 98 - QB LYS+ 102 4.95 +/- 0.47 0.481% * 0.0277% (0.34 1.00 0.02 1.29) = 0.000% T HG3 LYS+ 106 - QB LYS+ 102 8.71 +/- 0.62 0.014% * 0.7674% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HB VAL 41 9.54 +/- 1.01 0.019% * 0.3448% (0.43 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB VAL 41 9.92 +/- 1.58 0.007% * 0.3645% (0.45 10.00 0.02 0.02) = 0.000% T HB VAL 42 - QB LYS+ 102 12.03 +/- 0.88 0.002% * 0.7952% (0.98 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB VAL 41 10.45 +/- 0.94 0.004% * 0.3448% (0.43 10.00 0.02 0.02) = 0.000% HG LEU 98 - QB LYS+ 102 7.17 +/- 0.49 0.042% * 0.0226% (0.28 1.00 0.02 1.29) = 0.000% T HG3 LYS+ 33 - QB LYS+ 102 14.60 +/- 1.22 0.001% * 0.7674% (0.95 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HB VAL 41 9.98 +/- 0.71 0.008% * 0.0364% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB VAL 41 18.05 +/- 1.00 0.000% * 0.3573% (0.44 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 102 22.37 +/- 1.17 0.000% * 0.7952% (0.98 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB LYS+ 102 22.80 +/- 0.53 0.000% * 0.8041% (0.99 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 102 16.72 +/- 0.61 0.000% * 0.0809% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB VAL 41 18.41 +/- 2.63 0.001% * 0.0221% (0.27 1.00 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 102 15.12 +/- 0.46 0.000% * 0.0304% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB VAL 41 13.27 +/- 0.43 0.001% * 0.0137% (0.17 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HB VAL 41 22.85 +/- 0.79 0.000% * 0.3613% (0.45 10.00 0.02 0.02) = 0.000% QB ALA 124 - QB LYS+ 102 14.35 +/- 1.34 0.001% * 0.0161% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 102 22.15 +/- 2.71 0.000% * 0.0492% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB VAL 41 14.39 +/- 0.65 0.001% * 0.0056% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 102 19.56 +/- 0.60 0.000% * 0.0334% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB VAL 41 17.07 +/- 0.83 0.000% * 0.0150% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB VAL 41 15.68 +/- 1.34 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 102 20.14 +/- 0.60 0.000% * 0.0125% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1224 (1.68, 1.81, 34.65 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 159.7: * O T QD LYS+ 102 - QB LYS+ 102 2.29 +/- 0.36 99.035% * 94.6216% (1.00 10.00 4.75 159.71) = 99.999% kept T QD LYS+ 38 - QB LYS+ 102 9.51 +/- 1.33 0.027% * 0.7577% (0.80 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HB VAL 41 9.46 +/- 0.91 0.036% * 0.4252% (0.45 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - QB LYS+ 102 5.94 +/- 1.14 0.641% * 0.0211% (0.22 1.00 0.02 1.24) = 0.000% T QD LYS+ 38 - HB VAL 41 10.83 +/- 0.35 0.012% * 0.3404% (0.36 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - QB LYS+ 102 8.81 +/- 0.75 0.061% * 0.0236% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB VAL 41 9.23 +/- 0.99 0.058% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB VAL 41 7.87 +/- 0.70 0.094% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% T HB2 LEU 123 - HB VAL 41 17.15 +/- 1.23 0.001% * 0.3925% (0.41 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 102 12.36 +/- 0.39 0.006% * 0.0498% (0.53 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB VAL 41 17.33 +/- 0.91 0.001% * 0.2407% (0.25 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 102 21.78 +/- 0.41 0.000% * 0.8951% (0.95 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 102 21.42 +/- 0.81 0.000% * 0.6500% (0.69 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB VAL 41 10.88 +/- 1.33 0.014% * 0.0106% (0.11 1.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HB VAL 41 19.63 +/- 0.65 0.000% * 0.4022% (0.43 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB VAL 41 12.78 +/- 0.50 0.005% * 0.0275% (0.29 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QB LYS+ 102 21.06 +/- 1.01 0.000% * 0.5357% (0.57 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 102 16.66 +/- 1.04 0.001% * 0.0873% (0.92 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB VAL 41 13.73 +/- 0.94 0.003% * 0.0224% (0.24 1.00 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 102 16.41 +/- 0.50 0.001% * 0.0612% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 102 15.87 +/- 0.79 0.001% * 0.0389% (0.41 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB VAL 41 22.88 +/- 0.93 0.000% * 0.2920% (0.31 10.00 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 102 20.97 +/- 0.88 0.000% * 0.0536% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB VAL 41 19.56 +/- 0.54 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.06 A, kept. Peak 1225 (3.02, 1.81, 34.65 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 159.7: * T QE LYS+ 102 - QB LYS+ 102 2.61 +/- 0.50 99.037% * 97.2926% (1.00 10.00 4.75 159.71) = 99.994% kept T QE LYS+ 99 - QB LYS+ 102 7.32 +/- 1.18 0.542% * 0.6683% (0.69 10.00 0.02 1.24) = 0.004% T QE LYS+ 99 - HB VAL 41 7.58 +/- 0.44 0.268% * 0.3003% (0.31 10.00 0.02 0.02) = 0.001% T QE LYS+ 38 - QB LYS+ 102 10.67 +/- 1.30 0.057% * 0.8981% (0.92 10.00 0.02 0.02) = 0.001% T QE LYS+ 102 - HB VAL 41 9.68 +/- 0.79 0.079% * 0.4372% (0.45 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HB VAL 41 11.95 +/- 0.48 0.017% * 0.4036% (0.41 10.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1226 (4.60, 1.45, 25.01 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 159.7: * O T HA LYS+ 102 - HG2 LYS+ 102 3.17 +/- 0.56 99.996% * 99.7392% (1.00 10.00 5.75 159.71) = 100.000% kept HA CYS 21 - HG2 LYS+ 102 22.59 +/- 0.82 0.001% * 0.0833% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG2 LYS+ 102 22.86 +/- 1.24 0.001% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG2 LYS+ 102 23.21 +/- 0.75 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG2 LYS+ 102 28.78 +/- 1.02 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG2 LYS+ 102 33.24 +/- 0.80 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.01 A, kept. Peak 1227 (1.81, 1.45, 25.01 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 159.7: * O T QB LYS+ 102 - HG2 LYS+ 102 2.33 +/- 0.14 99.828% * 98.4503% (1.00 10.00 5.31 159.71) = 100.000% kept T HB VAL 41 - HG2 LYS+ 102 9.48 +/- 1.17 0.030% * 0.4792% (0.49 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 LYS+ 102 7.26 +/- 0.60 0.139% * 0.0336% (0.34 1.00 0.02 22.47) = 0.000% HB2 LEU 71 - HG2 LYS+ 102 13.91 +/- 1.14 0.003% * 0.0950% (0.97 1.00 0.02 0.02) = 0.000% T QB LYS+ 66 - HG2 LYS+ 102 19.54 +/- 1.20 0.000% * 0.6763% (0.69 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG2 LYS+ 102 22.65 +/- 1.15 0.000% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 102 24.51 +/- 1.10 0.000% * 0.0909% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 102 20.35 +/- 1.52 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 102 25.79 +/- 1.50 0.000% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG2 LYS+ 102 28.97 +/- 1.08 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 1228 (1.45, 1.45, 25.01 ppm): 1 diagonal assignment: * HG2 LYS+ 102 - HG2 LYS+ 102 (1.00) kept Peak 1229 (1.38, 1.45, 25.01 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 159.7: * O T HG3 LYS+ 102 - HG2 LYS+ 102 1.75 +/- 0.00 99.931% * 96.7067% (1.00 10.00 4.42 159.71) = 100.000% kept T HG3 LYS+ 106 - HG2 LYS+ 102 11.19 +/- 1.19 0.002% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% QB LEU 98 - HG2 LYS+ 102 6.21 +/- 0.50 0.058% * 0.0330% (0.34 1.00 0.02 1.29) = 0.000% HG LEU 98 - HG2 LYS+ 102 8.76 +/- 0.71 0.007% * 0.0269% (0.28 1.00 0.02 1.29) = 0.000% T HG3 LYS+ 33 - HG2 LYS+ 102 16.16 +/- 1.46 0.000% * 0.9148% (0.95 10.00 0.02 0.02) = 0.000% HB VAL 42 - HG2 LYS+ 102 14.31 +/- 1.03 0.000% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HG2 LYS+ 102 25.89 +/- 1.43 0.000% * 0.9479% (0.98 10.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 102 19.16 +/- 0.79 0.000% * 0.0965% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 102 17.47 +/- 0.71 0.000% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 102 16.92 +/- 1.65 0.000% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 102 24.77 +/- 3.11 0.000% * 0.0587% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 102 23.09 +/- 1.25 0.000% * 0.0398% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG2 LYS+ 102 27.00 +/- 1.26 0.000% * 0.0959% (0.99 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG2 LYS+ 102 23.21 +/- 0.80 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1230 (1.68, 1.45, 25.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 159.7: * O T QD LYS+ 102 - HG2 LYS+ 102 2.21 +/- 0.08 99.809% * 98.2489% (1.00 10.00 4.42 159.71) = 100.000% kept QD LYS+ 99 - HG2 LYS+ 102 7.43 +/- 1.44 0.159% * 0.0219% (0.22 1.00 0.02 1.24) = 0.000% QD LYS+ 38 - HG2 LYS+ 102 10.22 +/- 1.70 0.018% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG2 LYS+ 102 11.18 +/- 1.49 0.012% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 102 15.24 +/- 1.52 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 102 24.32 +/- 1.40 0.000% * 0.5562% (0.57 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 102 25.50 +/- 1.57 0.000% * 0.6749% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 102 19.92 +/- 1.62 0.000% * 0.0907% (0.92 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 102 18.74 +/- 0.85 0.000% * 0.0636% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 102 18.26 +/- 0.98 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 102 25.59 +/- 1.04 0.000% * 0.0929% (0.95 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 102 24.66 +/- 1.27 0.000% * 0.0556% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 1231 (3.02, 1.45, 25.01 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 159.7: * O T QE LYS+ 102 - HG2 LYS+ 102 3.16 +/- 0.27 99.587% * 98.4155% (1.00 10.00 4.42 159.71) = 99.997% kept T QE LYS+ 99 - HG2 LYS+ 102 8.87 +/- 1.40 0.336% * 0.6760% (0.69 10.00 0.02 1.24) = 0.002% T QE LYS+ 38 - HG2 LYS+ 102 11.37 +/- 1.68 0.077% * 0.9085% (0.92 10.00 0.02 0.02) = 0.001% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1232 (4.60, 1.38, 25.01 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.7: * O T HA LYS+ 102 - HG3 LYS+ 102 3.08 +/- 0.59 99.617% * 97.9004% (1.00 10.00 5.05 159.71) = 100.000% kept T HA LYS+ 102 - HG3 LYS+ 106 9.30 +/- 0.28 0.216% * 0.1784% (0.18 10.00 0.02 0.02) = 0.000% T HA LYS+ 102 - HG3 LYS+ 33 15.56 +/- 0.57 0.009% * 0.4863% (0.50 10.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 33 13.18 +/- 1.39 0.044% * 0.0406% (0.41 1.00 0.02 0.02) = 0.000% T HA LYS+ 102 - HG3 LYS+ 65 24.84 +/- 1.01 0.001% * 0.7967% (0.81 10.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 106 11.79 +/- 0.14 0.049% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 65 13.47 +/- 1.16 0.024% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 65 17.02 +/- 1.13 0.006% * 0.0665% (0.68 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 33 14.78 +/- 0.99 0.017% * 0.0096% (0.10 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 65 18.46 +/- 1.18 0.003% * 0.0357% (0.36 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 102 22.89 +/- 1.17 0.001% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 65 22.06 +/- 1.34 0.001% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 102 22.47 +/- 1.44 0.001% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 65 22.59 +/- 1.03 0.001% * 0.0388% (0.40 1.00 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 106 20.06 +/- 0.37 0.002% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 106 19.80 +/- 0.65 0.002% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 102 23.50 +/- 1.10 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 106 19.02 +/- 0.41 0.003% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 33 26.30 +/- 0.87 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 102 28.70 +/- 1.43 0.000% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 33 27.91 +/- 0.58 0.000% * 0.0237% (0.24 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 33 29.67 +/- 1.13 0.000% * 0.0315% (0.32 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 106 24.60 +/- 0.40 0.001% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 102 33.16 +/- 1.24 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.03 A, kept. Peak 1233 (1.81, 1.38, 25.01 ppm): 40 chemical-shift based assignments, quality = 0.965, support = 4.91, residual support = 159.6: * O T QB LYS+ 102 - HG3 LYS+ 102 2.38 +/- 0.18 51.193% * 79.0468% (1.00 10.00 4.75 159.71) = 82.550% kept O QB LYS+ 65 - HG3 LYS+ 65 2.41 +/- 0.16 47.645% * 17.9527% (0.80 1.00 5.69 158.81) = 17.449% kept HB3 GLN 17 - HG3 LYS+ 65 6.53 +/- 1.71 0.480% * 0.0313% (0.40 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 102 9.92 +/- 1.58 0.015% * 0.3848% (0.49 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 65 6.59 +/- 0.44 0.125% * 0.0442% (0.56 1.00 0.02 26.93) = 0.000% HG12 ILE 103 - HG3 LYS+ 102 6.95 +/- 1.12 0.183% * 0.0270% (0.34 1.00 0.02 22.47) = 0.000% T QB LYS+ 102 - HG3 LYS+ 106 8.71 +/- 0.62 0.023% * 0.1440% (0.18 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 33 9.54 +/- 1.01 0.016% * 0.1911% (0.24 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 33 7.15 +/- 0.69 0.075% * 0.0379% (0.48 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 106 5.99 +/- 0.41 0.222% * 0.0049% (0.06 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 106 10.45 +/- 0.94 0.008% * 0.0701% (0.09 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 33 14.60 +/- 1.22 0.001% * 0.3927% (0.50 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 102 14.49 +/- 1.40 0.001% * 0.0763% (0.97 1.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 65 18.05 +/- 1.00 0.000% * 0.3131% (0.40 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 65 14.02 +/- 0.87 0.001% * 0.0621% (0.79 1.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 65 22.37 +/- 1.17 0.000% * 0.6433% (0.81 10.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 12.92 +/- 0.95 0.002% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 33 14.91 +/- 1.24 0.001% * 0.0191% (0.24 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 106 14.00 +/- 0.44 0.001% * 0.0139% (0.18 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 33 16.24 +/- 1.57 0.001% * 0.0270% (0.34 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 33 16.96 +/- 0.94 0.000% * 0.0385% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 65 18.39 +/- 1.50 0.000% * 0.0594% (0.75 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 106 14.30 +/- 0.36 0.001% * 0.0133% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 102 20.00 +/- 1.21 0.000% * 0.0543% (0.69 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 33 15.95 +/- 0.50 0.001% * 0.0134% (0.17 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 106 16.23 +/- 0.75 0.001% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 102 23.10 +/- 1.28 0.000% * 0.0775% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 102 24.33 +/- 1.42 0.000% * 0.0730% (0.92 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 106 18.67 +/- 0.53 0.000% * 0.0141% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 20.71 +/- 1.42 0.000% * 0.0122% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 65 22.80 +/- 1.17 0.000% * 0.0219% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 15.84 +/- 0.64 0.001% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 33 25.60 +/- 0.90 0.000% * 0.0362% (0.46 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 102 26.37 +/- 1.78 0.000% * 0.0385% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 21.19 +/- 1.50 0.000% * 0.0099% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 21.29 +/- 2.18 0.000% * 0.0061% (0.08 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 18.61 +/- 0.48 0.000% * 0.0022% (0.03 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 106 23.02 +/- 0.67 0.000% * 0.0070% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 28.76 +/- 1.42 0.000% * 0.0122% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 29.71 +/- 0.75 0.000% * 0.0061% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 1234 (1.45, 1.38, 25.01 ppm): 52 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 159.7: * O T HG2 LYS+ 102 - HG3 LYS+ 102 1.75 +/- 0.00 99.023% * 96.9231% (1.00 10.00 4.42 159.71) = 100.000% kept QB ALA 61 - HG3 LYS+ 65 4.57 +/- 0.97 0.785% * 0.0415% (0.43 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 65 5.88 +/- 1.01 0.151% * 0.0684% (0.71 1.00 0.02 26.93) = 0.000% HB3 LEU 67 - HG3 LYS+ 65 8.90 +/- 1.02 0.008% * 0.0542% (0.56 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 106 11.19 +/- 1.19 0.002% * 0.1766% (0.18 10.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 33 9.07 +/- 0.84 0.007% * 0.0472% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 65 9.52 +/- 1.07 0.005% * 0.0542% (0.56 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 102 11.47 +/- 1.49 0.002% * 0.0776% (0.80 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 33 16.16 +/- 1.46 0.000% * 0.4815% (0.50 10.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 33 11.86 +/- 1.22 0.001% * 0.0386% (0.40 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 33 9.89 +/- 0.82 0.004% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 65 13.50 +/- 1.07 0.001% * 0.0773% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 33 14.44 +/- 2.89 0.001% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 65 11.98 +/- 1.31 0.001% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 106 11.09 +/- 0.55 0.002% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 33 13.39 +/- 1.77 0.001% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 106 11.39 +/- 0.65 0.001% * 0.0141% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 65 14.95 +/- 1.31 0.000% * 0.0632% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 65 15.59 +/- 0.94 0.000% * 0.0632% (0.65 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 102 17.27 +/- 1.17 0.000% * 0.0950% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 65 13.74 +/- 0.68 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 65 25.89 +/- 1.43 0.000% * 0.7888% (0.81 10.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 65 14.99 +/- 1.15 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 102 19.23 +/- 2.40 0.000% * 0.0666% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 65 15.77 +/- 0.96 0.000% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 106 14.96 +/- 0.47 0.000% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 33 17.69 +/- 1.41 0.000% * 0.0418% (0.43 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 106 12.37 +/- 0.18 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 106 12.07 +/- 0.25 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 102 19.88 +/- 2.22 0.000% * 0.0666% (0.69 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 33 16.67 +/- 0.80 0.000% * 0.0253% (0.26 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 106 12.96 +/- 0.98 0.001% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 102 20.96 +/- 1.55 0.000% * 0.0776% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 33 16.59 +/- 1.68 0.000% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 102 17.26 +/- 1.17 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 102 21.54 +/- 1.19 0.000% * 0.0841% (0.87 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 106 16.92 +/- 1.92 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 106 17.25 +/- 0.79 0.000% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 106 15.84 +/- 0.40 0.000% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 106 17.46 +/- 2.28 0.000% * 0.0121% (0.13 1.00 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 102 21.49 +/- 1.10 0.000% * 0.0510% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 102 21.15 +/- 1.48 0.000% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 102 21.00 +/- 1.10 0.000% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 65 21.68 +/- 1.60 0.000% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 33 23.24 +/- 0.86 0.000% * 0.0386% (0.40 1.00 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 106 17.65 +/- 1.22 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 102 22.44 +/- 1.47 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 102 22.68 +/- 1.50 0.000% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 33 20.38 +/- 1.35 0.000% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 33 22.64 +/- 0.57 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 33 24.53 +/- 1.48 0.000% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 106 20.85 +/- 0.64 0.000% * 0.0044% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1235 (1.38, 1.38, 25.01 ppm): 4 diagonal assignments: * HG3 LYS+ 102 - HG3 LYS+ 102 (1.00) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.80) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.47) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.17) kept Peak 1236 (1.68, 1.38, 25.01 ppm): 48 chemical-shift based assignments, quality = 0.8, support = 4.1, residual support = 159.4: * O T QD LYS+ 102 - HG3 LYS+ 102 2.47 +/- 0.12 26.375% * 65.5866% (1.00 10.00 4.00 159.71) = 62.840% kept O T QD LYS+ 65 - HG3 LYS+ 65 2.38 +/- 0.16 33.848% * 30.2178% (0.46 10.00 4.28 158.81) = 37.155% kept O QD LYS+ 106 - HG3 LYS+ 106 2.31 +/- 0.17 39.688% * 0.0030% (0.05 1.00 0.02 135.17) = 0.004% T QD LYS+ 102 - HG3 LYS+ 106 10.16 +/- 0.79 0.006% * 0.1195% (0.18 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 102 8.07 +/- 1.32 0.035% * 0.0146% (0.22 1.00 0.02 1.24) = 0.000% T HB2 LEU 73 - HG3 LYS+ 33 11.34 +/- 0.95 0.003% * 0.1339% (0.20 10.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 102 11.08 +/- 1.76 0.005% * 0.0525% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 33 10.12 +/- 1.25 0.007% * 0.0261% (0.40 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 65 14.15 +/- 1.05 0.001% * 0.2194% (0.33 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 102 10.71 +/- 1.67 0.010% * 0.0164% (0.25 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 33 15.48 +/- 1.11 0.000% * 0.3258% (0.50 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 106 9.48 +/- 0.42 0.008% * 0.0063% (0.10 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 106 14.71 +/- 0.52 0.001% * 0.0821% (0.13 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 33 17.45 +/- 1.36 0.000% * 0.1845% (0.28 10.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 102 18.56 +/- 1.13 0.000% * 0.2696% (0.41 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 65 14.81 +/- 0.95 0.001% * 0.0493% (0.75 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 106 15.11 +/- 0.56 0.001% * 0.0491% (0.07 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 102 15.36 +/- 1.42 0.001% * 0.0345% (0.53 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 65 22.79 +/- 1.24 0.000% * 0.3666% (0.56 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 65 24.27 +/- 0.95 0.000% * 0.5337% (0.81 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 33 12.67 +/- 1.08 0.002% * 0.0073% (0.11 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 102 25.18 +/- 1.67 0.000% * 0.4505% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 102 24.78 +/- 1.53 0.000% * 0.3713% (0.57 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 106 10.80 +/- 0.31 0.004% * 0.0027% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 65 18.12 +/- 1.40 0.000% * 0.0505% (0.77 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 102 18.64 +/- 0.91 0.000% * 0.0424% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 33 17.07 +/- 1.56 0.000% * 0.0211% (0.32 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 65 17.51 +/- 0.74 0.000% * 0.0281% (0.43 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 102 20.26 +/- 1.54 0.000% * 0.0605% (0.92 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 106 20.46 +/- 0.63 0.000% * 0.0677% (0.10 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 106 14.57 +/- 1.21 0.001% * 0.0068% (0.10 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 106 15.66 +/- 0.34 0.000% * 0.0113% (0.17 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 106 15.73 +/- 0.67 0.000% * 0.0110% (0.17 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 106 15.02 +/- 0.38 0.001% * 0.0077% (0.12 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 65 21.45 +/- 1.05 0.000% * 0.0427% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 65 17.91 +/- 0.93 0.000% * 0.0119% (0.18 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 65 21.17 +/- 1.01 0.000% * 0.0302% (0.46 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 106 17.58 +/- 0.60 0.000% * 0.0096% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 33 22.13 +/- 1.90 0.000% * 0.0301% (0.46 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 33 30.84 +/- 0.73 0.000% * 0.2238% (0.34 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 65 22.74 +/- 1.14 0.000% * 0.0345% (0.53 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 102 25.44 +/- 1.39 0.000% * 0.0620% (0.95 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 33 21.09 +/- 1.34 0.000% * 0.0171% (0.26 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 102 24.39 +/- 1.57 0.000% * 0.0371% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 65 20.44 +/- 0.86 0.000% * 0.0133% (0.20 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 33 19.18 +/- 0.84 0.000% * 0.0081% (0.12 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 33 25.73 +/- 0.94 0.000% * 0.0308% (0.47 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 33 26.34 +/- 0.96 0.000% * 0.0184% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1237 (3.02, 1.38, 25.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 159.7: * O T QE LYS+ 102 - HG3 LYS+ 102 2.28 +/- 0.25 99.898% * 94.7812% (1.00 10.00 4.00 159.71) = 100.000% kept T QE LYS+ 99 - HG3 LYS+ 102 9.54 +/- 1.37 0.028% * 0.6511% (0.69 10.00 0.02 1.24) = 0.000% T QE LYS+ 38 - HG3 LYS+ 33 10.30 +/- 1.25 0.021% * 0.4346% (0.46 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 102 12.22 +/- 1.75 0.007% * 0.8749% (0.92 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 106 9.46 +/- 1.11 0.026% * 0.1727% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 33 11.35 +/- 1.37 0.011% * 0.3234% (0.34 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 106 11.70 +/- 0.63 0.007% * 0.1186% (0.13 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 33 16.08 +/- 1.22 0.002% * 0.4708% (0.50 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 65 16.34 +/- 0.94 0.001% * 0.5298% (0.56 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 65 22.33 +/- 1.36 0.000% * 0.7120% (0.75 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 65 24.44 +/- 0.83 0.000% * 0.7713% (0.81 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 106 18.97 +/- 0.67 0.000% * 0.1594% (0.17 10.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1238 (4.60, 1.68, 29.29 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.7: * T HA LYS+ 102 - QD LYS+ 102 3.00 +/- 0.74 97.271% * 99.0980% (1.00 10.00 5.05 159.71) = 100.000% kept HA1 GLY 109 - HD2 LYS+ 111 6.05 +/- 0.30 2.661% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% T HA LYS+ 102 - QD LYS+ 65 23.42 +/- 0.76 0.001% * 0.2505% (0.25 10.00 0.02 0.02) = 0.000% T HA LYS+ 102 - HD2 LYS+ 111 23.92 +/- 0.57 0.001% * 0.2591% (0.26 10.00 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 65 16.01 +/- 1.14 0.009% * 0.0209% (0.21 1.00 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 65 12.81 +/- 1.08 0.034% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 102 20.98 +/- 1.02 0.001% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 102 20.54 +/- 0.91 0.002% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HA CYS 50 - HD2 LYS+ 111 16.35 +/- 0.69 0.007% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 65 16.99 +/- 0.83 0.006% * 0.0112% (0.11 1.00 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 65 20.03 +/- 1.07 0.002% * 0.0162% (0.16 1.00 0.02 0.02) = 0.000% HA TRP 49 - HD2 LYS+ 111 20.74 +/- 0.89 0.002% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 102 21.60 +/- 0.85 0.001% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 65 21.02 +/- 0.88 0.002% * 0.0122% (0.12 1.00 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 102 26.23 +/- 0.78 0.000% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 102 30.17 +/- 0.84 0.000% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% HA CYS 21 - HD2 LYS+ 111 26.86 +/- 0.44 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 20 - HD2 LYS+ 111 23.81 +/- 0.53 0.001% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 1239 (1.81, 1.68, 29.29 ppm): 30 chemical-shift based assignments, quality = 0.827, support = 4.85, residual support = 159.5: * O T QB LYS+ 102 - QD LYS+ 102 2.29 +/- 0.36 44.939% * 77.3438% (1.00 10.00 4.75 159.71) = 76.961% kept O T QB LYS+ 65 - QD LYS+ 65 2.17 +/- 0.11 54.298% * 19.1619% (0.25 10.00 5.17 158.81) = 23.038% kept HB3 GLN 17 - QD LYS+ 65 6.10 +/- 1.67 0.549% * 0.0095% (0.12 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 102 9.46 +/- 0.91 0.011% * 0.3765% (0.49 10.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 102 6.63 +/- 0.74 0.110% * 0.0264% (0.34 1.00 0.02 22.47) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 9.82 +/- 0.56 0.007% * 0.1867% (0.24 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 65 6.53 +/- 0.28 0.078% * 0.0134% (0.17 1.00 0.02 26.93) = 0.000% HB2 LEU 71 - QD LYS+ 102 13.57 +/- 0.81 0.001% * 0.0746% (0.97 1.00 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 65 12.19 +/- 0.96 0.002% * 0.0302% (0.04 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 21.22 +/- 0.61 0.000% * 0.7581% (0.98 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 17.16 +/- 1.20 0.000% * 0.1805% (0.23 10.00 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 22.31 +/- 0.81 0.000% * 0.7140% (0.92 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 17.33 +/- 0.91 0.000% * 0.0952% (0.12 10.00 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 19.49 +/- 0.92 0.000% * 0.1982% (0.26 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 13.71 +/- 0.84 0.001% * 0.0189% (0.24 1.00 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 102 19.05 +/- 1.14 0.000% * 0.1193% (0.15 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 21.06 +/- 1.01 0.000% * 0.1955% (0.25 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 21.42 +/- 0.81 0.000% * 0.2022% (0.26 10.00 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 111 11.10 +/- 0.88 0.003% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 18.40 +/- 0.71 0.000% * 0.0531% (0.69 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HD2 LYS+ 111 17.51 +/- 0.98 0.000% * 0.0312% (0.04 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 22.88 +/- 0.93 0.000% * 0.0984% (0.13 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 18.37 +/- 1.01 0.000% * 0.0139% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 24.19 +/- 0.99 0.000% * 0.0376% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 24.01 +/- 0.57 0.000% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 20.43 +/- 0.68 0.000% * 0.0069% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 21.61 +/- 0.85 0.000% * 0.0067% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 65 19.46 +/- 1.17 0.000% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 102 26.21 +/- 0.83 0.000% * 0.0119% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 26.72 +/- 0.88 0.000% * 0.0098% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 1240 (1.45, 1.68, 29.29 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 4.42, residual support = 159.7: * O T HG2 LYS+ 102 - QD LYS+ 102 2.21 +/- 0.08 96.835% * 98.4875% (1.00 10.00 4.42 159.71) = 100.000% kept QB ALA 61 - QD LYS+ 65 4.55 +/- 0.64 2.297% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QD LYS+ 65 5.64 +/- 0.79 0.515% * 0.0216% (0.22 1.00 0.02 26.93) = 0.000% QB ALA 110 - HD2 LYS+ 111 6.38 +/- 0.22 0.175% * 0.0079% (0.08 1.00 0.02 9.12) = 0.000% HB3 LEU 115 - HD2 LYS+ 111 8.47 +/- 0.84 0.039% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 102 10.85 +/- 0.91 0.008% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 65 9.02 +/- 0.96 0.031% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 65 9.49 +/- 1.14 0.024% * 0.0171% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 115 - HD2 LYS+ 111 8.23 +/- 0.87 0.047% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 102 16.05 +/- 0.91 0.001% * 0.0965% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 65 13.20 +/- 0.91 0.002% * 0.0244% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 65 11.46 +/- 1.52 0.007% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 65 14.20 +/- 1.22 0.002% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 120 - HD2 LYS+ 111 11.80 +/- 0.73 0.005% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 102 17.83 +/- 1.79 0.000% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 102 18.40 +/- 1.57 0.000% * 0.0677% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 65 15.11 +/- 0.79 0.001% * 0.0199% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 102 15.82 +/- 0.88 0.001% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 102 19.33 +/- 0.97 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 65 12.82 +/- 0.77 0.003% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QD LYS+ 102 19.81 +/- 0.70 0.000% * 0.0854% (0.87 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QD LYS+ 65 24.32 +/- 1.40 0.000% * 0.2489% (0.25 10.00 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 111 15.31 +/- 0.62 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HD2 LYS+ 111 25.50 +/- 1.57 0.000% * 0.2575% (0.26 10.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 65 14.12 +/- 1.09 0.002% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD LYS+ 102 19.75 +/- 0.52 0.000% * 0.0518% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 65 14.64 +/- 0.81 0.001% * 0.0077% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 102 19.34 +/- 1.66 0.000% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 LYS+ 111 18.11 +/- 1.18 0.000% * 0.0223% (0.23 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 102 19.21 +/- 0.62 0.000% * 0.0304% (0.31 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 102 20.84 +/- 0.98 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 102 20.61 +/- 1.03 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 40 - HD2 LYS+ 111 21.57 +/- 0.71 0.000% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 111 23.48 +/- 0.56 0.000% * 0.0252% (0.26 1.00 0.02 0.02) = 0.000% HG LEU 67 - HD2 LYS+ 111 22.92 +/- 2.42 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 111 22.83 +/- 1.40 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 65 20.32 +/- 1.03 0.000% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 111 25.10 +/- 1.16 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 111 27.66 +/- 0.74 0.000% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.01 A, kept. Peak 1241 (1.38, 1.68, 29.29 ppm): 42 chemical-shift based assignments, quality = 0.822, support = 4.07, residual support = 159.5: * O T HG3 LYS+ 102 - QD LYS+ 102 2.47 +/- 0.12 44.213% * 76.0877% (1.00 10.00 4.00 159.71) = 76.361% kept O T HG3 LYS+ 65 - QD LYS+ 65 2.38 +/- 0.16 55.244% * 18.8507% (0.25 10.00 4.28 158.81) = 23.639% kept T HG3 LYS+ 106 - QD LYS+ 102 10.16 +/- 0.79 0.011% * 0.7198% (0.95 10.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HD2 LYS+ 111 5.83 +/- 0.51 0.286% * 0.0197% (0.26 1.00 0.02 26.48) = 0.000% QB LEU 98 - QD LYS+ 102 6.23 +/- 0.52 0.187% * 0.0260% (0.34 1.00 0.02 1.29) = 0.000% HG LEU 98 - QD LYS+ 102 8.55 +/- 0.86 0.032% * 0.0212% (0.28 1.00 0.02 1.29) = 0.000% T HG3 LYS+ 33 - QD LYS+ 102 15.48 +/- 1.11 0.001% * 0.7198% (0.95 10.00 0.02 0.02) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 11.10 +/- 0.67 0.006% * 0.0818% (0.11 10.00 0.02 0.02) = 0.000% T HB3 LEU 73 - QD LYS+ 102 18.05 +/- 0.91 0.000% * 0.7592% (1.00 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD2 LYS+ 111 14.71 +/- 0.52 0.001% * 0.1882% (0.25 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 102 13.83 +/- 0.57 0.001% * 0.0746% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 65 17.45 +/- 1.36 0.000% * 0.1819% (0.24 10.00 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 65 12.23 +/- 0.70 0.003% * 0.0189% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD LYS+ 65 13.17 +/- 0.94 0.002% * 0.0192% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 102 24.27 +/- 0.95 0.000% * 0.7458% (0.98 10.00 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 65 13.50 +/- 1.78 0.002% * 0.0117% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 65 20.46 +/- 0.63 0.000% * 0.1819% (0.24 10.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 15.74 +/- 1.00 0.001% * 0.0286% (0.38 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD2 LYS+ 111 22.79 +/- 1.24 0.000% * 0.1950% (0.26 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 15.83 +/- 1.66 0.001% * 0.0151% (0.20 1.00 0.02 0.02) = 0.000% T HB3 LEU 73 - HD2 LYS+ 111 23.90 +/- 0.44 0.000% * 0.1985% (0.26 10.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 65 16.94 +/- 1.22 0.001% * 0.0191% (0.25 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 65 24.78 +/- 1.53 0.000% * 0.1923% (0.25 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 65 12.33 +/- 1.00 0.003% * 0.0030% (0.04 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD2 LYS+ 111 25.18 +/- 1.67 0.000% * 0.1989% (0.26 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.53 +/- 0.94 0.002% * 0.0038% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 15.70 +/- 0.86 0.001% * 0.0079% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 102 23.11 +/- 2.52 0.000% * 0.0461% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 21.12 +/- 0.95 0.000% * 0.0313% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 102 24.57 +/- 0.66 0.000% * 0.0754% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 16.84 +/- 0.72 0.000% * 0.0075% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 42 - HD2 LYS+ 111 19.84 +/- 0.54 0.000% * 0.0195% (0.26 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 65 17.15 +/- 0.65 0.000% * 0.0066% (0.09 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD2 LYS+ 111 30.84 +/- 0.73 0.000% * 0.1882% (0.25 10.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 18.80 +/- 0.67 0.000% * 0.0072% (0.09 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.58 +/- 1.02 0.000% * 0.0053% (0.07 1.00 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 111 19.51 +/- 0.50 0.000% * 0.0068% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 102 21.57 +/- 0.82 0.000% * 0.0117% (0.15 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 20.29 +/- 0.93 0.000% * 0.0055% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 19.64 +/- 0.70 0.000% * 0.0039% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 LYS+ 111 21.78 +/- 0.56 0.000% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 111 31.59 +/- 1.70 0.000% * 0.0121% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1242 (1.68, 1.68, 29.29 ppm): 3 diagonal assignments: * QD LYS+ 102 - QD LYS+ 102 (1.00) kept HD2 LYS+ 111 - HD2 LYS+ 111 (0.18) kept QD LYS+ 65 - QD LYS+ 65 (0.14) kept Peak 1243 (3.02, 1.68, 29.29 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 159.7: * O T QE LYS+ 102 - QD LYS+ 102 2.12 +/- 0.02 99.968% * 97.1326% (1.00 10.00 4.00 159.71) = 100.000% kept T QE LYS+ 99 - QD LYS+ 102 8.99 +/- 1.14 0.024% * 0.6672% (0.69 10.00 0.02 1.24) = 0.000% T QE LYS+ 38 - QD LYS+ 102 10.97 +/- 1.39 0.008% * 0.8966% (0.92 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - QD LYS+ 65 15.58 +/- 0.78 0.001% * 0.1686% (0.17 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 65 20.81 +/- 1.12 0.000% * 0.2266% (0.23 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - HD2 LYS+ 111 22.25 +/- 1.36 0.000% * 0.2539% (0.26 10.00 0.02 0.02) = 0.000% T QE LYS+ 99 - HD2 LYS+ 111 21.51 +/- 1.01 0.000% * 0.1744% (0.18 10.00 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 65 22.88 +/- 0.84 0.000% * 0.2455% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 38 - HD2 LYS+ 111 30.34 +/- 0.71 0.000% * 0.2344% (0.24 10.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1244 (4.60, 3.02, 42.50 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 159.7: * T HA LYS+ 102 - QE LYS+ 102 3.20 +/- 0.27 99.745% * 98.6090% (1.00 10.00 5.05 159.71) = 99.999% kept T HA LYS+ 102 - QE LYS+ 99 9.22 +/- 0.49 0.206% * 0.6725% (0.68 10.00 0.02 1.24) = 0.001% T HA LYS+ 102 - QE LYS+ 38 12.54 +/- 0.86 0.032% * 0.2257% (0.23 10.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 99 18.59 +/- 0.39 0.003% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 102 20.93 +/- 0.69 0.001% * 0.0824% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 102 19.73 +/- 1.25 0.002% * 0.0480% (0.49 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 99 20.48 +/- 0.65 0.002% * 0.0327% (0.33 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 99 18.06 +/- 0.44 0.003% * 0.0133% (0.13 1.00 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 38 21.22 +/- 0.37 0.001% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 102 21.50 +/- 0.52 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 99 24.03 +/- 0.80 0.001% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 102 25.68 +/- 0.91 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 102 29.61 +/- 0.91 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 99 28.27 +/- 0.62 0.000% * 0.0435% (0.44 1.00 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 38 22.18 +/- 0.46 0.001% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 38 28.57 +/- 0.62 0.000% * 0.0110% (0.11 1.00 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 38 30.73 +/- 0.70 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 38 34.43 +/- 0.53 0.000% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.08 A, kept. Peak 1245 (1.81, 3.02, 42.50 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 159.7: * T QB LYS+ 102 - QE LYS+ 102 2.61 +/- 0.50 97.540% * 97.3354% (1.00 10.00 4.75 159.71) = 99.994% kept T QB LYS+ 102 - QE LYS+ 99 7.32 +/- 1.18 0.531% * 0.6638% (0.68 10.00 0.02 1.24) = 0.004% T HB VAL 41 - QE LYS+ 99 7.58 +/- 0.44 0.261% * 0.3231% (0.33 10.00 0.02 0.02) = 0.001% HG12 ILE 103 - QE LYS+ 102 6.08 +/- 0.68 1.258% * 0.0332% (0.34 1.00 0.02 22.47) = 0.000% T HB VAL 41 - QE LYS+ 102 9.68 +/- 0.79 0.078% * 0.4738% (0.49 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - QE LYS+ 38 10.67 +/- 1.30 0.056% * 0.2228% (0.23 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 99 8.43 +/- 0.55 0.121% * 0.0641% (0.66 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QE LYS+ 38 11.95 +/- 0.48 0.017% * 0.1085% (0.11 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 99 10.67 +/- 0.57 0.033% * 0.0456% (0.47 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 99 10.42 +/- 0.64 0.036% * 0.0226% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 102 13.88 +/- 0.66 0.007% * 0.0939% (0.97 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 99 13.94 +/- 0.56 0.006% * 0.0651% (0.67 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 99 11.28 +/- 1.18 0.030% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 38 12.53 +/- 0.45 0.012% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 102 18.61 +/- 0.66 0.001% * 0.0669% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 99 16.99 +/- 0.98 0.002% * 0.0323% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 102 21.37 +/- 0.62 0.001% * 0.0954% (0.98 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 102 21.68 +/- 1.07 0.000% * 0.0899% (0.92 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 99 20.59 +/- 0.62 0.001% * 0.0613% (0.63 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 38 15.38 +/- 0.70 0.004% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 38 17.20 +/- 0.79 0.002% * 0.0153% (0.16 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 38 19.70 +/- 0.80 0.001% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 102 19.16 +/- 1.17 0.001% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 102 24.43 +/- 0.91 0.000% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 38 21.03 +/- 1.11 0.001% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 38 19.94 +/- 1.54 0.001% * 0.0034% (0.04 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 102 25.54 +/- 1.12 0.000% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 99 24.68 +/- 0.74 0.000% * 0.0102% (0.11 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 38 28.31 +/- 0.71 0.000% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 38 32.37 +/- 0.66 0.000% * 0.0034% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.03 A, kept. Peak 1246 (1.45, 3.02, 42.50 ppm): 39 chemical-shift based assignments, quality = 0.981, support = 4.33, residual support = 153.7: * O T HG2 LYS+ 102 - QE LYS+ 102 3.16 +/- 0.27 57.952% * 92.4230% (1.00 10.00 4.42 159.71) = 95.879% kept HG LEU 40 - QE LYS+ 99 3.57 +/- 0.88 41.123% * 5.5941% (0.55 1.00 2.22 15.03) = 4.118% kept T HG2 LYS+ 102 - QE LYS+ 99 8.87 +/- 1.40 0.213% * 0.6303% (0.68 10.00 0.02 1.24) = 0.002% T HG2 LYS+ 102 - QE LYS+ 38 11.37 +/- 1.68 0.055% * 0.2116% (0.23 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 99 9.07 +/- 1.96 0.235% * 0.0433% (0.47 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 99 9.51 +/- 1.98 0.222% * 0.0433% (0.47 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 102 11.27 +/- 1.00 0.035% * 0.0740% (0.80 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 99 12.19 +/- 0.49 0.019% * 0.0618% (0.67 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 99 12.21 +/- 0.75 0.021% * 0.0547% (0.59 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 99 10.86 +/- 0.74 0.038% * 0.0157% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 38 11.63 +/- 0.59 0.025% * 0.0169% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 102 16.15 +/- 0.71 0.003% * 0.0906% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 99 15.70 +/- 0.90 0.005% * 0.0505% (0.55 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 99 14.49 +/- 0.57 0.007% * 0.0332% (0.36 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 102 18.16 +/- 1.69 0.002% * 0.0635% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 102 18.71 +/- 1.47 0.002% * 0.0635% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 102 18.91 +/- 1.13 0.001% * 0.0740% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 102 15.76 +/- 0.97 0.004% * 0.0230% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 38 15.42 +/- 1.37 0.006% * 0.0145% (0.16 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 102 19.96 +/- 0.65 0.001% * 0.0802% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 38 16.07 +/- 0.50 0.004% * 0.0207% (0.22 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 99 15.54 +/- 0.61 0.004% * 0.0157% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 99 16.59 +/- 1.17 0.004% * 0.0157% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 38 15.91 +/- 0.77 0.004% * 0.0145% (0.16 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 102 19.70 +/- 0.49 0.001% * 0.0486% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 102 18.99 +/- 1.23 0.001% * 0.0315% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 102 18.67 +/- 0.84 0.001% * 0.0285% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 99 17.64 +/- 0.60 0.002% * 0.0195% (0.21 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 38 18.75 +/- 1.00 0.001% * 0.0184% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 99 19.74 +/- 0.98 0.001% * 0.0215% (0.23 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 102 20.24 +/- 1.29 0.001% * 0.0230% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 102 21.10 +/- 0.87 0.001% * 0.0230% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 38 20.22 +/- 0.69 0.001% * 0.0111% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 38 18.07 +/- 0.58 0.002% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 38 18.47 +/- 0.79 0.002% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 38 24.41 +/- 1.14 0.000% * 0.0169% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 38 22.77 +/- 1.02 0.000% * 0.0072% (0.08 1.00 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 38 24.38 +/- 0.62 0.000% * 0.0065% (0.07 1.00 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 38 25.42 +/- 1.11 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.08 A, kept. Peak 1247 (1.38, 3.02, 42.50 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 159.7: * O T HG3 LYS+ 102 - QE LYS+ 102 2.28 +/- 0.25 99.047% * 93.0940% (1.00 10.00 4.00 159.71) = 99.999% kept T HG3 LYS+ 106 - QE LYS+ 102 9.46 +/- 1.11 0.026% * 0.8806% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 99 9.54 +/- 1.37 0.027% * 0.6349% (0.68 10.00 0.02 1.24) = 0.000% QB LEU 98 - QE LYS+ 102 6.27 +/- 0.29 0.363% * 0.0318% (0.34 1.00 0.02 1.29) = 0.000% T HG3 LYS+ 33 - QE LYS+ 99 11.35 +/- 1.37 0.010% * 0.6006% (0.65 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 99 11.70 +/- 0.63 0.007% * 0.6006% (0.65 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 38 10.30 +/- 1.25 0.020% * 0.2016% (0.22 10.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 99 6.91 +/- 0.37 0.169% * 0.0217% (0.23 1.00 0.02 15.58) = 0.000% HB VAL 42 - QE LYS+ 99 8.49 +/- 0.61 0.046% * 0.0622% (0.67 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 99 8.73 +/- 1.33 0.148% * 0.0126% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 102 8.46 +/- 0.61 0.062% * 0.0259% (0.28 1.00 0.02 1.29) = 0.000% T HG3 LYS+ 33 - QE LYS+ 102 16.08 +/- 1.22 0.002% * 0.8806% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 38 12.22 +/- 1.75 0.007% * 0.2131% (0.23 10.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 99 8.88 +/- 0.62 0.036% * 0.0177% (0.19 1.00 0.02 15.58) = 0.000% T HG3 LYS+ 65 - QE LYS+ 99 16.34 +/- 0.94 0.001% * 0.6223% (0.67 10.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 102 13.93 +/- 0.43 0.003% * 0.0913% (0.98 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 99 14.49 +/- 0.44 0.002% * 0.0633% (0.68 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 102 24.44 +/- 0.83 0.000% * 0.9125% (0.98 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 38 18.97 +/- 0.67 0.000% * 0.2016% (0.22 10.00 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 38 11.20 +/- 0.61 0.009% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 102 18.08 +/- 0.61 0.001% * 0.0929% (1.00 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 102 15.15 +/- 0.93 0.001% * 0.0349% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 102 16.17 +/- 1.62 0.002% * 0.0184% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 38 15.04 +/- 0.56 0.001% * 0.0209% (0.22 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 99 17.66 +/- 2.40 0.001% * 0.0385% (0.41 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 38 22.33 +/- 1.36 0.000% * 0.2089% (0.22 10.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 99 17.43 +/- 0.38 0.001% * 0.0238% (0.26 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 38 17.12 +/- 2.69 0.001% * 0.0129% (0.14 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 99 21.02 +/- 0.77 0.000% * 0.0629% (0.68 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 38 14.26 +/- 0.85 0.002% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 38 14.74 +/- 1.59 0.002% * 0.0042% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 38 18.21 +/- 0.41 0.000% * 0.0213% (0.23 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 99 19.04 +/- 0.70 0.000% * 0.0261% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 102 20.55 +/- 1.11 0.000% * 0.0383% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 102 24.05 +/- 1.03 0.000% * 0.0923% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 102 23.57 +/- 2.56 0.000% * 0.0565% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 99 18.04 +/- 0.62 0.000% * 0.0098% (0.11 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 102 21.40 +/- 0.51 0.000% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 38 21.33 +/- 0.48 0.000% * 0.0080% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 38 29.98 +/- 0.77 0.000% * 0.0211% (0.23 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 38 26.57 +/- 0.82 0.000% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 38 22.91 +/- 0.68 0.000% * 0.0033% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.02 A, kept. Peak 1248 (1.68, 3.02, 42.50 ppm): 36 chemical-shift based assignments, quality = 0.858, support = 4.05, residual support = 163.5: * O T QD LYS+ 102 - QE LYS+ 102 2.12 +/- 0.02 31.671% * 80.9241% (1.00 10.00 4.00 159.71) = 83.134% kept O T QD LYS+ 99 - QE LYS+ 99 2.09 +/- 0.02 34.752% * 12.2869% (0.15 10.00 4.42 176.61) = 13.850% kept O QD LYS+ 38 - QE LYS+ 38 2.10 +/- 0.03 33.476% * 2.7766% (0.18 1.00 3.74 208.56) = 3.015% kept T QD LYS+ 102 - QE LYS+ 99 8.99 +/- 1.14 0.007% * 0.5519% (0.68 10.00 0.02 1.24) = 0.000% T QD LYS+ 99 - QE LYS+ 102 8.17 +/- 1.32 0.019% * 0.1802% (0.22 10.00 0.02 1.24) = 0.000% T QD LYS+ 106 - QE LYS+ 102 9.14 +/- 1.38 0.010% * 0.2018% (0.25 10.00 0.02 0.02) = 0.000% QD LYS+ 38 - QE LYS+ 99 6.84 +/- 0.87 0.039% * 0.0442% (0.55 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 38 10.97 +/- 1.39 0.002% * 0.1852% (0.23 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 38 8.46 +/- 0.75 0.010% * 0.0412% (0.05 10.00 0.02 0.02) = 0.000% QD LYS+ 38 - QE LYS+ 102 10.96 +/- 1.78 0.003% * 0.0648% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 12.03 +/- 0.66 0.001% * 0.1376% (0.17 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 99 9.61 +/- 0.93 0.004% * 0.0290% (0.36 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 99 11.04 +/- 0.98 0.002% * 0.0509% (0.63 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 99 15.58 +/- 0.78 0.000% * 0.3125% (0.39 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 102 14.13 +/- 1.15 0.000% * 0.0426% (0.53 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 102 22.25 +/- 1.36 0.000% * 0.5559% (0.69 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 99 21.51 +/- 1.01 0.000% * 0.3791% (0.47 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 102 22.88 +/- 0.84 0.000% * 0.4582% (0.57 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 14.16 +/- 0.70 0.000% * 0.0227% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 102 16.59 +/- 1.02 0.000% * 0.0524% (0.65 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 102 18.73 +/- 1.49 0.000% * 0.0747% (0.92 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 38 20.81 +/- 1.12 0.000% * 0.1049% (0.13 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 17.15 +/- 0.76 0.000% * 0.0333% (0.41 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 18.37 +/- 0.73 0.000% * 0.0462% (0.06 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 99 18.70 +/- 0.49 0.000% * 0.0357% (0.44 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 102 22.70 +/- 1.01 0.000% * 0.0766% (0.95 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 99 21.38 +/- 0.59 0.000% * 0.0522% (0.65 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 102 21.56 +/- 1.37 0.000% * 0.0458% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 38 19.84 +/- 1.19 0.000% * 0.0171% (0.21 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 99 21.90 +/- 0.58 0.000% * 0.0312% (0.39 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 38 18.87 +/- 0.86 0.000% * 0.0097% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 18.29 +/- 0.71 0.000% * 0.0076% (0.09 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 38 30.34 +/- 0.71 0.000% * 0.1272% (0.16 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 38 22.09 +/- 0.61 0.000% * 0.0120% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 38 28.90 +/- 0.71 0.000% * 0.0175% (0.22 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 38 29.09 +/- 0.52 0.000% * 0.0105% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 1249 (3.02, 3.02, 42.50 ppm): 3 diagonal assignments: * QE LYS+ 102 - QE LYS+ 102 (1.00) kept QE LYS+ 99 - QE LYS+ 99 (0.47) kept QE LYS+ 38 - QE LYS+ 38 (0.21) kept Peak 1250 (4.28, 4.28, 62.30 ppm): 2 diagonal assignments: * HA ILE 103 - HA ILE 103 (1.00) kept HA THR 39 - HA THR 39 (0.24) kept Peak 1251 (1.86, 4.28, 62.30 ppm): 26 chemical-shift based assignments, quality = 0.751, support = 5.76, residual support = 138.2: * O T HB ILE 103 - HA ILE 103 2.95 +/- 0.05 29.929% * 82.5223% (1.00 10.00 5.66 138.18) = 68.944% kept O T HG12 ILE 103 - HA ILE 103 2.56 +/- 0.24 68.119% * 16.3310% (0.20 10.00 5.98 138.18) = 31.054% kept QB LYS+ 106 - HA ILE 103 6.10 +/- 0.23 0.408% * 0.0661% (0.80 1.00 0.02 0.02) = 0.001% HB3 ASP- 105 - HA ILE 103 6.85 +/- 0.17 0.199% * 0.0818% (0.99 1.00 0.02 4.34) = 0.000% HB3 LYS+ 38 - HA THR 39 5.06 +/- 0.07 1.207% * 0.0068% (0.08 1.00 0.02 15.37) = 0.000% QB LYS+ 33 - HA THR 39 7.75 +/- 0.49 0.099% * 0.0258% (0.31 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA THR 39 10.37 +/- 0.96 0.019% * 0.0272% (0.33 1.00 0.02 0.02) = 0.000% T HB ILE 103 - HA THR 39 15.26 +/- 0.41 0.002% * 0.2726% (0.33 10.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 103 14.27 +/- 0.38 0.002% * 0.0781% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 103 13.03 +/- 0.41 0.004% * 0.0206% (0.25 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA THR 39 14.08 +/- 0.32 0.003% * 0.0270% (0.33 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 103 17.82 +/- 0.50 0.001% * 0.0740% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 103 18.98 +/- 1.98 0.001% * 0.0823% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 103 18.24 +/- 0.35 0.001% * 0.0689% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA ILE 103 16.68 +/- 0.65 0.001% * 0.0339% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA THR 39 15.40 +/- 0.25 0.002% * 0.0218% (0.26 1.00 0.02 0.02) = 0.000% HG LEU 123 - HA THR 39 15.44 +/- 1.49 0.002% * 0.0112% (0.14 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA ILE 103 18.59 +/- 0.71 0.001% * 0.0310% (0.38 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA THR 39 14.03 +/- 0.58 0.003% * 0.0054% (0.07 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ILE 103 25.59 +/- 0.94 0.000% * 0.0823% (1.00 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA ILE 103 22.83 +/- 0.44 0.000% * 0.0339% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA THR 39 24.25 +/- 0.38 0.000% * 0.0228% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA THR 39 26.85 +/- 0.85 0.000% * 0.0245% (0.30 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA THR 39 23.41 +/- 0.54 0.000% * 0.0102% (0.12 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA THR 39 28.74 +/- 1.00 0.000% * 0.0272% (0.33 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA THR 39 29.06 +/- 0.63 0.000% * 0.0112% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1252 (0.98, 4.28, 62.30 ppm): 16 chemical-shift based assignments, quality = 0.95, support = 5.34, residual support = 138.2: * O T QG2 ILE 103 - HA ILE 103 2.71 +/- 0.11 79.380% * 68.5552% (1.00 10.00 5.38 138.18) = 90.961% kept T QD1 ILE 103 - HA ILE 103 3.57 +/- 0.32 17.592% * 30.7355% (0.45 10.00 4.92 138.18) = 9.038% kept QD2 LEU 40 - HA ILE 103 5.63 +/- 0.30 1.032% * 0.0662% (0.97 1.00 0.02 0.02) = 0.001% QD2 LEU 40 - HA THR 39 5.59 +/- 0.22 1.052% * 0.0219% (0.32 1.00 0.02 23.45) = 0.000% QD2 LEU 71 - HA THR 39 6.13 +/- 0.63 0.717% * 0.0128% (0.19 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA THR 39 7.98 +/- 0.88 0.173% * 0.0222% (0.32 1.00 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 12.94 +/- 0.36 0.007% * 0.2265% (0.33 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA ILE 103 11.87 +/- 1.51 0.015% * 0.0672% (0.98 1.00 0.02 0.02) = 0.000% T QD1 ILE 103 - HA THR 39 13.36 +/- 0.70 0.006% * 0.1015% (0.15 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 12.16 +/- 0.43 0.010% * 0.0388% (0.57 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 13.14 +/- 0.41 0.006% * 0.0191% (0.28 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA ILE 103 14.35 +/- 0.38 0.004% * 0.0282% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 18.67 +/- 0.54 0.001% * 0.0672% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 13.82 +/- 0.89 0.005% * 0.0063% (0.09 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 19.53 +/- 0.91 0.001% * 0.0222% (0.32 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA THR 39 18.44 +/- 0.47 0.001% * 0.0093% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1253 (0.96, 4.28, 62.30 ppm): 14 chemical-shift based assignments, quality = 0.553, support = 5.17, residual support = 138.2: O T QG2 ILE 103 - HA ILE 103 2.71 +/- 0.11 79.384% * 21.1374% (0.25 10.00 5.38 138.18) = 54.931% kept * T QD1 ILE 103 - HA ILE 103 3.57 +/- 0.32 17.593% * 78.2519% (0.92 10.00 4.92 138.18) = 45.068% kept QD2 LEU 71 - HA THR 39 6.13 +/- 0.63 0.717% * 0.0234% (0.28 1.00 0.02 0.02) = 0.001% QD2 LEU 40 - HA ILE 103 5.63 +/- 0.30 1.032% * 0.0131% (0.15 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA THR 39 5.59 +/- 0.22 1.052% * 0.0043% (0.05 1.00 0.02 23.45) = 0.000% T QD1 ILE 103 - HA THR 39 13.36 +/- 0.70 0.006% * 0.2585% (0.30 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA THR 39 7.98 +/- 0.88 0.173% * 0.0049% (0.06 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 12.16 +/- 0.43 0.010% * 0.0708% (0.84 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 13.14 +/- 0.41 0.006% * 0.0846% (1.00 1.00 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 12.94 +/- 0.36 0.007% * 0.0698% (0.08 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA ILE 103 11.87 +/- 1.51 0.015% * 0.0148% (0.18 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 13.82 +/- 0.89 0.005% * 0.0279% (0.33 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 18.67 +/- 0.54 0.001% * 0.0289% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 19.53 +/- 0.91 0.001% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1254 (4.28, 1.86, 38.31 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.66, residual support = 138.2: * O T HA ILE 103 - HB ILE 103 2.95 +/- 0.05 99.943% * 98.6567% (1.00 10.00 5.66 138.18) = 100.000% kept T HA THR 39 - HB ILE 103 15.26 +/- 0.41 0.005% * 0.7164% (0.73 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HB ILE 103 13.41 +/- 0.39 0.012% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HA SER 85 - HB ILE 103 14.27 +/- 0.62 0.008% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB ILE 103 11.65 +/- 0.65 0.028% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB THR 77 - HB ILE 103 19.66 +/- 0.51 0.001% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB ILE 103 22.43 +/- 0.65 0.001% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB ILE 103 20.35 +/- 0.79 0.001% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB ILE 103 27.01 +/- 0.51 0.000% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HA MET 11 - HB ILE 103 32.42 +/- 4.09 0.000% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB ILE 103 27.21 +/- 1.33 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB ILE 103 30.58 +/- 2.70 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1255 (1.86, 1.86, 38.31 ppm): 1 diagonal assignment: * HB ILE 103 - HB ILE 103 (1.00) kept Peak 1256 (0.98, 1.86, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.885, support = 4.89, residual support = 138.2: * O T QG2 ILE 103 - HB ILE 103 2.12 +/- 0.02 62.945% * 68.8462% (1.00 10.00 4.93 138.18) = 79.129% kept O T QD1 ILE 103 - HB ILE 103 2.34 +/- 0.22 37.031% * 30.8659% (0.45 10.00 4.72 138.18) = 20.871% kept QD2 LEU 40 - HB ILE 103 8.02 +/- 0.28 0.022% * 0.0664% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 14.18 +/- 1.58 0.001% * 0.0675% (0.98 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 14.36 +/- 0.50 0.001% * 0.0390% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 103 15.48 +/- 0.45 0.000% * 0.0283% (0.41 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 14.85 +/- 0.36 0.001% * 0.0191% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 20.40 +/- 0.58 0.000% * 0.0675% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 1257 (0.96, 1.86, 38.31 ppm): 7 chemical-shift based assignments, quality = 0.711, support = 4.79, residual support = 138.2: * O T QD1 ILE 103 - HB ILE 103 2.34 +/- 0.22 37.031% * 78.5650% (0.92 10.00 4.72 138.18) = 68.533% kept O T QG2 ILE 103 - HB ILE 103 2.12 +/- 0.02 62.945% * 21.2220% (0.25 10.00 4.93 138.18) = 31.467% kept QD2 LEU 40 - HB ILE 103 8.02 +/- 0.28 0.022% * 0.0131% (0.15 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 14.36 +/- 0.50 0.001% * 0.0711% (0.84 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 14.85 +/- 0.36 0.001% * 0.0849% (1.00 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 14.18 +/- 1.58 0.001% * 0.0149% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 20.40 +/- 0.58 0.000% * 0.0290% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 1258 (4.28, 0.98, 18.17 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.38, residual support = 138.2: * O T HA ILE 103 - QG2 ILE 103 2.71 +/- 0.11 99.891% * 98.6567% (1.00 10.00 5.38 138.18) = 100.000% kept T HA THR 39 - QG2 ILE 103 12.94 +/- 0.36 0.009% * 0.7164% (0.73 10.00 0.02 0.02) = 0.000% HA ASP- 44 - QG2 ILE 103 10.07 +/- 0.34 0.040% * 0.0933% (0.95 1.00 0.02 0.02) = 0.000% HA SER 85 - QG2 ILE 103 11.76 +/- 0.54 0.016% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 ILE 103 10.21 +/- 0.50 0.037% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB THR 77 - QG2 ILE 103 15.63 +/- 0.40 0.003% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HA ALA 57 - QG2 ILE 103 15.51 +/- 0.74 0.003% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 ILE 103 18.52 +/- 0.47 0.001% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 ILE 103 21.07 +/- 0.43 0.000% * 0.0598% (0.61 1.00 0.02 0.02) = 0.000% HA MET 11 - QG2 ILE 103 27.20 +/- 3.21 0.000% * 0.0911% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 ILE 103 22.48 +/- 0.98 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 ILE 103 25.57 +/- 2.03 0.000% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1259 (1.86, 0.98, 18.17 ppm): 13 chemical-shift based assignments, quality = 0.985, support = 4.94, residual support = 138.2: * O T HB ILE 103 - QG2 ILE 103 2.12 +/- 0.02 87.834% * 82.9317% (1.00 10.00 4.93 138.18) = 98.166% kept O T HG12 ILE 103 - QG2 ILE 103 3.17 +/- 0.15 8.278% * 16.4121% (0.20 10.00 5.36 138.18) = 1.831% kept QB LYS+ 106 - QG2 ILE 103 3.73 +/- 0.32 3.453% * 0.0664% (0.80 1.00 0.02 0.02) = 0.003% HB3 ASP- 105 - QG2 ILE 103 5.18 +/- 0.24 0.429% * 0.0822% (0.99 1.00 0.02 4.34) = 0.000% HB3 GLN 90 - QG2 ILE 103 13.61 +/- 0.36 0.001% * 0.0744% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 ILE 103 14.15 +/- 0.34 0.001% * 0.0785% (0.95 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 103 14.93 +/- 0.34 0.001% * 0.0693% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 ILE 103 14.30 +/- 0.49 0.001% * 0.0341% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 103 17.53 +/- 1.82 0.000% * 0.0827% (1.00 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 ILE 103 13.40 +/- 0.34 0.001% * 0.0207% (0.25 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG2 ILE 103 14.69 +/- 0.62 0.001% * 0.0311% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 ILE 103 17.84 +/- 0.43 0.000% * 0.0341% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 ILE 103 20.74 +/- 0.66 0.000% * 0.0827% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 1260 (0.98, 0.98, 18.17 ppm): 1 diagonal assignment: * QG2 ILE 103 - QG2 ILE 103 (1.00) kept Peak 1261 (0.96, 0.98, 18.17 ppm): 1 diagonal assignment: QG2 ILE 103 - QG2 ILE 103 (0.25) kept Reference assignment not found: QD1 ILE 103 - QG2 ILE 103 Peak 1262 (4.28, 0.96, 13.94 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 4.92, residual support = 138.2: * T HA ILE 103 - QD1 ILE 103 3.57 +/- 0.32 97.916% * 98.6567% (0.92 10.00 4.92 138.18) = 99.999% kept HA ASP- 86 - QD1 ILE 103 7.72 +/- 0.76 1.364% * 0.0274% (0.26 1.00 0.02 0.02) = 0.000% HA SER 85 - QD1 ILE 103 9.75 +/- 0.79 0.317% * 0.0967% (0.90 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QD1 ILE 103 9.66 +/- 0.75 0.302% * 0.0933% (0.87 1.00 0.02 0.02) = 0.000% T HA THR 39 - QD1 ILE 103 13.36 +/- 0.70 0.037% * 0.7164% (0.67 10.00 0.02 0.02) = 0.000% HB THR 77 - QD1 ILE 103 14.23 +/- 0.75 0.030% * 0.0967% (0.90 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QD1 ILE 103 16.55 +/- 0.66 0.012% * 0.0790% (0.74 1.00 0.02 0.02) = 0.000% HA ALA 57 - QD1 ILE 103 15.73 +/- 0.88 0.016% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - QD1 ILE 103 20.80 +/- 0.87 0.003% * 0.0598% (0.56 1.00 0.02 0.02) = 0.000% HA MET 11 - QD1 ILE 103 26.65 +/- 3.47 0.001% * 0.0911% (0.85 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 ILE 103 22.07 +/- 1.19 0.002% * 0.0220% (0.21 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 ILE 103 25.07 +/- 2.29 0.001% * 0.0305% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 1263 (1.86, 0.96, 13.94 ppm): 13 chemical-shift based assignments, quality = 0.746, support = 4.7, residual support = 138.2: * O T HB ILE 103 - QD1 ILE 103 2.34 +/- 0.22 37.180% * 82.9317% (0.92 10.00 4.72 138.18) = 76.122% kept O T HG12 ILE 103 - QD1 ILE 103 2.14 +/- 0.01 58.916% * 16.4121% (0.18 10.00 4.61 138.18) = 23.871% kept QB LYS+ 106 - QD1 ILE 103 4.19 +/- 0.96 3.832% * 0.0664% (0.74 1.00 0.02 0.02) = 0.006% HB3 ASP- 105 - QD1 ILE 103 7.51 +/- 0.87 0.066% * 0.0822% (0.91 1.00 0.02 4.34) = 0.000% HB3 GLN 90 - QD1 ILE 103 12.19 +/- 0.83 0.002% * 0.0744% (0.83 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 103 13.00 +/- 0.53 0.001% * 0.0693% (0.77 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 ILE 103 13.34 +/- 0.53 0.001% * 0.0785% (0.87 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 103 13.77 +/- 0.78 0.001% * 0.0207% (0.23 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD1 ILE 103 15.14 +/- 1.07 0.001% * 0.0311% (0.35 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD1 ILE 103 18.56 +/- 1.61 0.000% * 0.0827% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD1 ILE 103 16.25 +/- 0.96 0.000% * 0.0341% (0.38 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 ILE 103 17.84 +/- 0.90 0.000% * 0.0341% (0.38 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 ILE 103 20.88 +/- 1.19 0.000% * 0.0827% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1264 (0.98, 0.96, 13.94 ppm): 1 diagonal assignment: QD1 ILE 103 - QD1 ILE 103 (0.41) kept Reference assignment not found: QG2 ILE 103 - QD1 ILE 103 Peak 1265 (0.96, 0.96, 13.94 ppm): 1 diagonal assignment: * QD1 ILE 103 - QD1 ILE 103 (0.85) kept Peak 1266 (4.32, 4.32, 55.17 ppm): 1 diagonal assignment: * HA LEU 104 - HA LEU 104 (1.00) kept Peak 1267 (1.04, 4.32, 55.17 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 5.98, residual support = 217.8: * O T HB2 LEU 104 - HA LEU 104 3.02 +/- 0.01 99.917% * 99.7433% (0.87 10.00 5.98 217.76) = 100.000% kept QG2 VAL 108 - HA LEU 104 10.72 +/- 0.33 0.050% * 0.1110% (0.96 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HA LEU 104 12.42 +/- 0.50 0.021% * 0.0651% (0.56 1.00 0.02 0.02) = 0.000% HG LEU 63 - HA LEU 104 14.15 +/- 0.70 0.010% * 0.0201% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 104 20.74 +/- 0.81 0.001% * 0.0605% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1268 (0.86, 4.32, 55.17 ppm): 6 chemical-shift based assignments, quality = 0.763, support = 5.31, residual support = 217.8: * O T HB3 LEU 104 - HA LEU 104 2.50 +/- 0.06 99.956% * 99.4463% (0.76 10.00 5.31 217.76) = 100.000% kept QG1 VAL 70 - HA LEU 104 10.37 +/- 0.63 0.022% * 0.1256% (0.96 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 104 11.44 +/- 0.61 0.012% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 104 12.81 +/- 0.57 0.006% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA LEU 104 13.82 +/- 0.66 0.004% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 104 16.12 +/- 1.12 0.002% * 0.1167% (0.89 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 1269 (1.53, 4.32, 55.17 ppm): 9 chemical-shift based assignments, quality = 0.998, support = 5.86, residual support = 217.8: * O T HG LEU 104 - HA LEU 104 3.41 +/- 0.16 98.633% * 99.5259% (1.00 10.00 5.86 217.76) = 99.999% kept HB3 LYS+ 121 - HA LEU 104 7.98 +/- 0.93 0.780% * 0.0995% (1.00 1.00 0.02 0.02) = 0.001% HD2 LYS+ 121 - HA LEU 104 8.51 +/- 0.96 0.560% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LEU 104 16.38 +/- 0.30 0.008% * 0.0976% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 104 18.00 +/- 0.69 0.005% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LEU 104 19.80 +/- 0.84 0.003% * 0.0960% (0.96 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HA LEU 104 17.96 +/- 1.27 0.005% * 0.0374% (0.37 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 104 18.64 +/- 0.44 0.004% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 104 21.58 +/- 0.84 0.002% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.15 A, kept. Peak 1270 (0.60, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.963, support = 5.31, residual support = 217.8: * T QD1 LEU 104 - HA LEU 104 3.55 +/- 0.10 99.725% * 98.8828% (0.96 10.00 5.31 217.76) = 99.999% kept T QD1 LEU 63 - HA LEU 104 10.61 +/- 0.90 0.160% * 0.4212% (0.41 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - HA LEU 104 13.80 +/- 0.56 0.030% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 104 13.59 +/- 0.52 0.034% * 0.0783% (0.76 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 104 15.30 +/- 0.89 0.017% * 0.0889% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HA LEU 104 13.95 +/- 0.26 0.028% * 0.0255% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 104 17.86 +/- 0.86 0.006% * 0.0820% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.17 A, kept. Peak 1271 (0.73, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.88, residual support = 217.8: * T QD2 LEU 104 - HA LEU 104 1.94 +/- 0.22 99.846% * 98.7440% (1.00 10.00 5.88 217.76) = 100.000% kept T QD1 LEU 98 - HA LEU 104 6.30 +/- 0.55 0.114% * 0.3048% (0.31 10.00 0.02 6.20) = 0.000% T QG1 VAL 41 - HA LEU 104 7.86 +/- 0.22 0.029% * 0.1954% (0.20 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA LEU 104 9.57 +/- 0.48 0.010% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HA LEU 104 16.38 +/- 0.79 0.000% * 0.5590% (0.56 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 104 18.23 +/- 1.14 0.000% * 0.0953% (0.96 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HA LEU 104 18.83 +/- 0.48 0.000% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.01 A, kept. Peak 1272 (4.32, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 5.98, residual support = 217.8: * O T HA LEU 104 - HB2 LEU 104 3.02 +/- 0.01 99.981% * 99.7454% (0.87 10.00 5.98 217.76) = 100.000% kept HA TRP 87 - HB2 LEU 104 13.19 +/- 0.56 0.015% * 0.0448% (0.39 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB2 LEU 104 16.83 +/- 0.56 0.003% * 0.0687% (0.60 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB2 LEU 104 23.65 +/- 1.39 0.000% * 0.0764% (0.66 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 LEU 104 27.32 +/- 2.55 0.000% * 0.0647% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1273 (1.04, 1.04, 43.48 ppm): 1 diagonal assignment: * HB2 LEU 104 - HB2 LEU 104 (0.75) kept Peak 1274 (0.86, 1.04, 43.48 ppm): 6 chemical-shift based assignments, quality = 0.663, support = 5.42, residual support = 217.8: * O T HB3 LEU 104 - HB2 LEU 104 1.75 +/- 0.00 99.980% * 99.4463% (0.66 10.00 5.42 217.76) = 100.000% kept QG1 VAL 70 - HB2 LEU 104 8.04 +/- 0.59 0.012% * 0.1256% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 104 9.53 +/- 0.68 0.004% * 0.1290% (0.86 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 104 10.82 +/- 0.53 0.002% * 0.1290% (0.86 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 104 10.90 +/- 0.64 0.002% * 0.0535% (0.36 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 104 13.80 +/- 1.11 0.000% * 0.1167% (0.78 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 1275 (1.53, 1.04, 43.48 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 6.0, residual support = 217.8: * O T HG LEU 104 - HB2 LEU 104 2.32 +/- 0.15 99.414% * 99.5259% (0.87 10.00 6.00 217.76) = 100.000% kept HB3 LYS+ 121 - HB2 LEU 104 6.94 +/- 1.11 0.247% * 0.0995% (0.87 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 104 7.18 +/- 1.50 0.333% * 0.0307% (0.27 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LEU 104 15.54 +/- 0.33 0.001% * 0.0976% (0.85 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 LEU 104 15.59 +/- 0.67 0.001% * 0.0684% (0.60 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 LEU 104 17.38 +/- 0.87 0.001% * 0.0960% (0.84 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB2 LEU 104 15.90 +/- 1.34 0.001% * 0.0374% (0.33 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 104 16.94 +/- 0.49 0.001% * 0.0197% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 104 18.63 +/- 0.86 0.000% * 0.0248% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1276 (0.60, 1.04, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.837, support = 5.42, residual support = 217.8: * O T QD1 LEU 104 - HB2 LEU 104 2.62 +/- 0.23 99.836% * 98.8828% (0.84 10.00 5.42 217.76) = 99.999% kept T QD1 LEU 63 - HB2 LEU 104 8.30 +/- 0.90 0.125% * 0.4212% (0.36 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - HB2 LEU 104 11.94 +/- 0.60 0.013% * 0.4212% (0.36 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 104 11.89 +/- 0.62 0.013% * 0.0783% (0.66 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 104 14.44 +/- 0.87 0.004% * 0.0889% (0.75 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 LEU 104 13.03 +/- 0.23 0.007% * 0.0255% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 104 16.58 +/- 0.83 0.002% * 0.0820% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1277 (0.73, 1.04, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 6.19, residual support = 217.7: * O T QD2 LEU 104 - HB2 LEU 104 3.12 +/- 0.03 95.123% * 99.0156% (0.87 10.00 6.19 217.76) = 99.996% kept T QG1 VAL 41 - HB2 LEU 104 6.52 +/- 0.33 1.208% * 0.1960% (0.17 10.00 0.02 0.02) = 0.003% QD1 LEU 98 - HB2 LEU 104 5.84 +/- 0.72 3.294% * 0.0306% (0.27 1.00 0.02 6.20) = 0.001% QG1 VAL 43 - HB2 LEU 104 8.02 +/- 0.48 0.352% * 0.0338% (0.30 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HB2 LEU 104 13.97 +/- 0.82 0.013% * 0.5606% (0.49 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB2 LEU 104 15.99 +/- 1.21 0.006% * 0.0956% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB2 LEU 104 17.05 +/- 0.52 0.004% * 0.0680% (0.60 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1278 (4.32, 0.86, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.763, support = 5.31, residual support = 217.8: * O T HA LEU 104 - HB3 LEU 104 2.50 +/- 0.06 99.996% * 99.7454% (0.76 10.00 5.31 217.76) = 100.000% kept HA TRP 87 - HB3 LEU 104 14.40 +/- 0.58 0.003% * 0.0448% (0.34 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HB3 LEU 104 18.14 +/- 0.55 0.001% * 0.0687% (0.52 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HB3 LEU 104 24.90 +/- 1.43 0.000% * 0.0764% (0.58 1.00 0.02 0.02) = 0.000% HA ALA 12 - HB3 LEU 104 28.49 +/- 2.62 0.000% * 0.0647% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 1279 (1.04, 0.86, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.663, support = 5.42, residual support = 217.8: * O T HB2 LEU 104 - HB3 LEU 104 1.75 +/- 0.00 99.995% * 99.7433% (0.66 10.00 5.42 217.76) = 100.000% kept QG2 VAL 108 - HB3 LEU 104 11.02 +/- 0.28 0.002% * 0.1110% (0.74 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LEU 104 10.86 +/- 0.47 0.002% * 0.0651% (0.43 1.00 0.02 0.02) = 0.000% HG LEU 63 - HB3 LEU 104 12.09 +/- 0.69 0.001% * 0.0201% (0.13 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 104 19.43 +/- 0.92 0.000% * 0.0605% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1280 (0.86, 0.86, 43.48 ppm): 1 diagonal assignment: * HB3 LEU 104 - HB3 LEU 104 (0.58) kept Peak 1281 (1.53, 0.86, 43.48 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.28, residual support = 217.8: * O T HG LEU 104 - HB3 LEU 104 2.92 +/- 0.16 96.528% * 99.5259% (0.76 10.00 5.28 217.76) = 99.997% kept HB3 LYS+ 121 - HB3 LEU 104 6.10 +/- 1.02 2.056% * 0.0995% (0.76 1.00 0.02 0.02) = 0.002% HD2 LYS+ 121 - HB3 LEU 104 6.66 +/- 1.29 1.401% * 0.0307% (0.24 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB3 LEU 104 15.87 +/- 0.32 0.004% * 0.0976% (0.75 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 LEU 104 15.86 +/- 0.71 0.004% * 0.0684% (0.52 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 LEU 104 18.84 +/- 0.90 0.001% * 0.0960% (0.74 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB3 LEU 104 17.22 +/- 1.38 0.003% * 0.0374% (0.29 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB3 LEU 104 18.35 +/- 0.47 0.002% * 0.0197% (0.15 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LEU 104 19.53 +/- 0.81 0.001% * 0.0248% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1282 (0.60, 0.86, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.738, support = 5.0, residual support = 217.8: * O T QD1 LEU 104 - HB3 LEU 104 2.18 +/- 0.28 99.962% * 98.8828% (0.74 10.00 5.00 217.76) = 100.000% kept T QD1 LEU 63 - HB3 LEU 104 9.03 +/- 0.87 0.028% * 0.4212% (0.31 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 104 13.35 +/- 0.57 0.002% * 0.4212% (0.31 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 104 12.30 +/- 0.55 0.005% * 0.0783% (0.58 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 104 15.82 +/- 0.87 0.001% * 0.0889% (0.66 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HB3 LEU 104 14.18 +/- 0.25 0.002% * 0.0255% (0.19 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 104 18.01 +/- 0.82 0.000% * 0.0820% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 1283 (0.73, 0.86, 43.48 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 5.43, residual support = 217.8: * O T QD2 LEU 104 - HB3 LEU 104 2.73 +/- 0.14 99.289% * 99.0156% (0.76 10.00 5.43 217.76) = 99.999% kept T QG1 VAL 41 - HB3 LEU 104 7.65 +/- 0.27 0.216% * 0.1960% (0.15 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - HB3 LEU 104 7.07 +/- 0.66 0.426% * 0.0306% (0.24 1.00 0.02 6.20) = 0.000% T QG2 VAL 18 - HB3 LEU 104 15.06 +/- 0.83 0.004% * 0.5606% (0.43 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 LEU 104 9.47 +/- 0.47 0.061% * 0.0338% (0.26 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HB3 LEU 104 17.24 +/- 1.24 0.002% * 0.0956% (0.74 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HB3 LEU 104 18.29 +/- 0.53 0.001% * 0.0680% (0.52 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1284 (4.32, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 5.86, residual support = 217.8: * O T HA LEU 104 - HG LEU 104 3.41 +/- 0.16 99.968% * 99.7454% (1.00 10.00 5.86 217.76) = 100.000% kept HA TRP 87 - HG LEU 104 13.85 +/- 0.60 0.023% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% HA ASP- 86 - HG LEU 104 17.07 +/- 0.59 0.007% * 0.0687% (0.69 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HG LEU 104 23.42 +/- 1.56 0.001% * 0.0764% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 12 - HG LEU 104 26.74 +/- 2.80 0.001% * 0.0647% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1285 (1.04, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 6.0, residual support = 217.8: * O T HB2 LEU 104 - HG LEU 104 2.32 +/- 0.15 99.984% * 99.7433% (0.87 10.00 6.00 217.76) = 100.000% kept QG2 VAL 108 - HG LEU 104 11.86 +/- 0.21 0.006% * 0.1110% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 104 11.95 +/- 0.48 0.006% * 0.0651% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 63 - HG LEU 104 12.86 +/- 0.88 0.004% * 0.0201% (0.18 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HG LEU 104 21.18 +/- 0.95 0.000% * 0.0605% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 1286 (0.86, 1.53, 26.82 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 5.28, residual support = 217.8: * O T HB3 LEU 104 - HG LEU 104 2.92 +/- 0.16 99.589% * 99.4463% (0.76 10.00 5.28 217.76) = 99.999% kept QG1 VAL 70 - HG LEU 104 8.07 +/- 0.76 0.277% * 0.1256% (0.97 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 104 10.41 +/- 0.61 0.055% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - HG LEU 104 10.61 +/- 0.81 0.050% * 0.1290% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 104 12.06 +/- 0.59 0.022% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 104 14.45 +/- 1.20 0.008% * 0.1167% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 1287 (1.53, 1.53, 26.82 ppm): 1 diagonal assignment: * HG LEU 104 - HG LEU 104 (1.00) kept Peak 1288 (0.60, 1.53, 26.82 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.28, residual support = 217.8: * O T QD1 LEU 104 - HG LEU 104 2.11 +/- 0.01 99.980% * 98.8828% (0.97 10.00 5.28 217.76) = 100.000% kept T QD1 LEU 63 - HG LEU 104 9.63 +/- 0.90 0.013% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 104 11.85 +/- 0.60 0.003% * 0.4212% (0.41 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - HG LEU 104 13.62 +/- 0.64 0.001% * 0.0783% (0.76 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 104 14.48 +/- 0.89 0.001% * 0.0889% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 104 16.76 +/- 0.90 0.000% * 0.0820% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - HG LEU 104 14.11 +/- 0.26 0.001% * 0.0255% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 1289 (0.73, 1.53, 26.82 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.87, residual support = 217.8: * O T QD2 LEU 104 - HG LEU 104 2.13 +/- 0.00 99.184% * 99.0156% (1.00 10.00 5.87 217.76) = 99.999% kept T QG1 VAL 41 - HG LEU 104 5.37 +/- 0.42 0.427% * 0.1960% (0.20 10.00 0.02 0.02) = 0.001% QD1 LEU 98 - HG LEU 104 5.72 +/- 0.67 0.357% * 0.0306% (0.31 1.00 0.02 6.20) = 0.000% QG1 VAL 43 - HG LEU 104 8.32 +/- 0.56 0.030% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - HG LEU 104 14.71 +/- 0.84 0.001% * 0.5606% (0.57 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - HG LEU 104 15.98 +/- 1.19 0.001% * 0.0956% (0.97 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 104 18.07 +/- 0.56 0.000% * 0.0680% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 1290 (4.32, 0.60, 26.08 ppm): 15 chemical-shift based assignments, quality = 0.963, support = 5.31, residual support = 217.8: * T HA LEU 104 - QD1 LEU 104 3.55 +/- 0.10 99.409% * 99.2875% (0.96 10.00 5.31 217.76) = 100.000% kept T HA LEU 104 - QD1 LEU 63 10.61 +/- 0.90 0.160% * 0.1829% (0.18 10.00 0.02 0.02) = 0.000% T HA LEU 104 - QD1 LEU 73 13.80 +/- 0.56 0.030% * 0.1829% (0.18 10.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 104 13.17 +/- 0.65 0.043% * 0.0446% (0.43 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 73 11.31 +/- 1.02 0.115% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 104 15.95 +/- 0.65 0.013% * 0.0684% (0.66 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 73 12.37 +/- 0.66 0.059% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 73 11.90 +/- 0.70 0.075% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 73 14.53 +/- 2.05 0.033% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 104 19.64 +/- 1.45 0.004% * 0.0760% (0.74 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 63 13.98 +/- 0.98 0.029% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 63 15.49 +/- 0.60 0.015% * 0.0140% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 104 22.36 +/- 2.40 0.002% * 0.0644% (0.62 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 63 16.87 +/- 0.98 0.009% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 63 19.59 +/- 1.25 0.004% * 0.0119% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 1291 (1.04, 0.60, 26.08 ppm): 15 chemical-shift based assignments, quality = 0.644, support = 4.85, residual support = 185.5: * O T HB2 LEU 104 - QD1 LEU 104 2.62 +/- 0.23 15.721% * 86.3342% (0.84 10.00 5.42 217.76) = 74.674% kept T QD1 ILE 119 - QD1 LEU 63 2.43 +/- 0.56 32.465% * 9.0606% (0.10 10.00 1.75 4.43) = 16.183% kept O T HG LEU 63 - QD1 LEU 63 2.10 +/- 0.02 51.758% * 3.2104% (0.03 10.00 5.66 242.47) = 9.142% kept T QD1 ILE 119 - QD1 LEU 104 9.71 +/- 0.36 0.005% * 0.5635% (0.55 10.00 0.02 0.02) = 0.000% T HB2 LEU 104 - QD1 LEU 63 8.30 +/- 0.90 0.017% * 0.1590% (0.15 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 10.36 +/- 0.70 0.004% * 0.1743% (0.17 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 104 10.70 +/- 0.44 0.003% * 0.0961% (0.93 1.00 0.02 0.02) = 0.000% T QD1 ILE 119 - QD1 LEU 73 11.21 +/- 0.82 0.003% * 0.1038% (0.10 10.00 0.02 0.02) = 0.000% T HB2 LEU 104 - QD1 LEU 73 11.94 +/- 0.60 0.002% * 0.1590% (0.15 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 63 8.76 +/- 0.94 0.012% * 0.0177% (0.17 1.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 73 11.74 +/- 0.87 0.002% * 0.0321% (0.03 10.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 9.66 +/- 1.03 0.006% * 0.0096% (0.09 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 73 11.60 +/- 0.90 0.002% * 0.0177% (0.17 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 17.57 +/- 0.87 0.000% * 0.0524% (0.51 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 18.42 +/- 0.84 0.000% * 0.0096% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 1292 (0.86, 0.60, 26.08 ppm): 18 chemical-shift based assignments, quality = 0.713, support = 5.03, residual support = 218.6: * O T HB3 LEU 104 - QD1 LEU 104 2.18 +/- 0.28 54.233% * 89.6045% (0.74 10.00 5.00 217.76) = 96.342% kept O T HB3 LEU 63 - QD1 LEU 63 2.56 +/- 0.15 20.719% * 8.8779% (0.07 10.00 5.94 242.47) = 3.647% kept QD1 LEU 71 - QD1 LEU 73 2.85 +/- 0.84 23.601% * 0.0214% (0.18 1.00 0.02 0.02) = 0.010% QG1 VAL 70 - QD1 LEU 104 6.17 +/- 0.56 0.117% * 0.1132% (0.93 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 63 4.85 +/- 0.74 0.619% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 63 5.41 +/- 0.58 0.298% * 0.0208% (0.17 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 73 5.56 +/- 0.66 0.227% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 9.76 +/- 0.72 0.008% * 0.4820% (0.40 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 7.93 +/- 0.61 0.024% * 0.1162% (0.96 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 63 9.03 +/- 0.87 0.011% * 0.1650% (0.14 10.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 63 6.59 +/- 0.78 0.086% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 9.24 +/- 0.74 0.014% * 0.1162% (0.96 1.00 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 10.25 +/- 0.89 0.005% * 0.0888% (0.07 10.00 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 8.66 +/- 0.38 0.016% * 0.0208% (0.17 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 8.45 +/- 0.74 0.016% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 12.45 +/- 1.10 0.002% * 0.1052% (0.87 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 73 13.35 +/- 0.57 0.001% * 0.1650% (0.14 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 12.77 +/- 0.97 0.001% * 0.0214% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1293 (1.53, 0.60, 26.08 ppm): 27 chemical-shift based assignments, quality = 0.965, support = 5.28, residual support = 217.8: * O T HG LEU 104 - QD1 LEU 104 2.11 +/- 0.01 96.936% * 98.9901% (0.97 10.00 5.28 217.76) = 100.000% kept HB3 LYS+ 121 - QD1 LEU 104 6.23 +/- 0.96 0.225% * 0.0990% (0.97 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 73 4.13 +/- 0.41 2.115% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 104 6.71 +/- 1.40 0.219% * 0.0306% (0.30 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QD1 LEU 63 9.63 +/- 0.90 0.012% * 0.1823% (0.18 10.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 63 7.44 +/- 0.90 0.083% * 0.0125% (0.12 1.00 0.02 5.59) = 0.000% HG2 LYS+ 33 - QD1 LEU 73 6.52 +/- 0.59 0.131% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 63 7.74 +/- 0.72 0.047% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 63 7.05 +/- 1.03 0.117% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QD1 LEU 73 11.85 +/- 0.60 0.003% * 0.1823% (0.18 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 73 8.57 +/- 0.79 0.026% * 0.0176% (0.17 1.00 0.02 40.72) = 0.000% HD3 LYS+ 74 - QD1 LEU 63 8.66 +/- 0.86 0.024% * 0.0176% (0.17 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 63 8.08 +/- 0.55 0.037% * 0.0045% (0.04 1.00 0.02 1.45) = 0.000% HB3 LYS+ 111 - QD1 LEU 63 10.24 +/- 0.71 0.008% * 0.0179% (0.17 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 104 12.94 +/- 0.55 0.002% * 0.0680% (0.66 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 104 12.93 +/- 1.32 0.002% * 0.0372% (0.36 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 104 15.08 +/- 0.40 0.001% * 0.0970% (0.95 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 104 16.19 +/- 0.95 0.001% * 0.0955% (0.93 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 104 14.85 +/- 0.58 0.001% * 0.0196% (0.19 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 73 14.22 +/- 0.70 0.001% * 0.0125% (0.12 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 104 16.02 +/- 0.97 0.001% * 0.0247% (0.24 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 73 12.54 +/- 0.91 0.002% * 0.0045% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 63 13.73 +/- 1.39 0.002% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 73 15.92 +/- 1.06 0.001% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 63 12.76 +/- 0.81 0.002% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 73 17.66 +/- 0.63 0.000% * 0.0179% (0.17 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 73 15.40 +/- 1.48 0.001% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1294 (0.60, 0.60, 26.08 ppm): 3 diagonal assignments: * QD1 LEU 104 - QD1 LEU 104 (0.93) kept QD1 LEU 73 - QD1 LEU 73 (0.07) kept QD1 LEU 63 - QD1 LEU 63 (0.07) kept Peak 1295 (0.73, 0.60, 26.08 ppm): 21 chemical-shift based assignments, quality = 0.965, support = 5.48, residual support = 217.8: * O T QD2 LEU 104 - QD1 LEU 104 2.10 +/- 0.03 89.780% * 98.3006% (0.97 10.00 5.48 217.76) = 99.998% kept T QG1 VAL 41 - QD1 LEU 104 5.37 +/- 0.53 0.420% * 0.1945% (0.19 10.00 0.02 0.02) = 0.001% QG1 VAL 43 - QD1 LEU 73 3.92 +/- 0.86 8.113% * 0.0062% (0.06 1.00 0.02 8.25) = 0.001% T QG2 VAL 18 - QD1 LEU 63 5.97 +/- 0.43 0.192% * 0.1025% (0.10 10.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 73 4.88 +/- 0.66 0.879% * 0.0175% (0.17 1.00 0.02 4.72) = 0.000% T QG2 VAL 18 - QD1 LEU 73 7.04 +/- 0.32 0.065% * 0.1025% (0.10 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 73 6.25 +/- 0.42 0.142% * 0.0358% (0.04 10.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 104 6.21 +/- 0.63 0.165% * 0.0303% (0.30 1.00 0.02 6.20) = 0.000% T QD2 LEU 104 - QD1 LEU 63 9.40 +/- 0.76 0.012% * 0.1810% (0.18 10.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 104 12.47 +/- 0.99 0.002% * 0.5565% (0.55 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 8.04 +/- 0.69 0.035% * 0.0335% (0.33 1.00 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 73 11.24 +/- 0.37 0.004% * 0.1810% (0.18 10.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 8.89 +/- 0.72 0.017% * 0.0358% (0.04 10.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 7.31 +/- 0.75 0.057% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 73 7.33 +/- 0.59 0.056% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 73 8.66 +/- 0.45 0.019% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 63 10.09 +/- 1.32 0.010% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 104 13.74 +/- 0.99 0.001% * 0.0949% (0.93 1.00 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 63 8.89 +/- 1.10 0.021% * 0.0056% (0.05 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 63 9.87 +/- 0.60 0.009% * 0.0124% (0.12 1.00 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 104 15.80 +/- 0.70 0.001% * 0.0675% (0.66 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1296 (4.32, 0.73, 22.45 ppm): 15 chemical-shift based assignments, quality = 0.998, support = 5.88, residual support = 217.8: * T HA LEU 104 - QD2 LEU 104 1.94 +/- 0.22 99.950% * 99.4871% (1.00 10.00 5.88 217.76) = 100.000% kept T HA LEU 104 - QG1 VAL 41 7.86 +/- 0.22 0.029% * 0.0534% (0.05 10.00 0.02 0.02) = 0.000% HA GLU- 14 - QG2 VAL 18 9.97 +/- 0.53 0.011% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% HA TRP 87 - QD2 LEU 104 11.83 +/- 0.59 0.002% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% T HA LEU 104 - QG2 VAL 18 16.38 +/- 0.79 0.000% * 0.1529% (0.15 10.00 0.02 0.02) = 0.000% HA ASP- 86 - QD2 LEU 104 14.54 +/- 0.64 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG2 VAL 18 14.73 +/- 0.84 0.001% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG1 VAL 41 11.43 +/- 0.49 0.003% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD2 LEU 104 21.30 +/- 1.37 0.000% * 0.0762% (0.76 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG1 VAL 41 12.85 +/- 0.52 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD2 LEU 104 23.88 +/- 2.46 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HA TRP 87 - QG2 VAL 18 16.54 +/- 0.53 0.000% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QG1 VAL 41 15.58 +/- 1.24 0.001% * 0.0041% (0.04 1.00 0.02 0.02) = 0.000% HA ASP- 86 - QG2 VAL 18 18.22 +/- 0.52 0.000% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HA ALA 12 - QG1 VAL 41 17.97 +/- 2.30 0.000% * 0.0035% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1297 (1.04, 0.73, 22.45 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 6.19, residual support = 217.8: * O T HB2 LEU 104 - QD2 LEU 104 3.12 +/- 0.03 96.994% * 99.4846% (0.87 10.00 6.19 217.76) = 99.999% kept T HB2 LEU 104 - QG1 VAL 41 6.52 +/- 0.33 1.236% * 0.0534% (0.05 10.00 0.02 0.02) = 0.001% QG2 VAL 108 - QD2 LEU 104 10.34 +/- 0.25 0.075% * 0.1107% (0.97 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 18 7.21 +/- 0.36 0.674% * 0.0100% (0.09 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QD2 LEU 104 11.13 +/- 0.39 0.049% * 0.0649% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 63 - QG2 VAL 18 7.26 +/- 0.61 0.754% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% T HB2 LEU 104 - QG2 VAL 18 13.97 +/- 0.82 0.013% * 0.1529% (0.13 10.00 0.02 0.02) = 0.000% HG LEU 63 - QD2 LEU 104 12.34 +/- 0.68 0.027% * 0.0201% (0.18 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 VAL 18 12.21 +/- 0.95 0.032% * 0.0170% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG1 VAL 41 11.48 +/- 0.37 0.041% * 0.0059% (0.05 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG2 VAL 18 13.11 +/- 0.92 0.019% * 0.0093% (0.08 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 41 11.38 +/- 0.61 0.045% * 0.0035% (0.03 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD2 LEU 104 18.73 +/- 0.72 0.002% * 0.0603% (0.53 1.00 0.02 0.02) = 0.000% HG LEU 63 - QG1 VAL 41 11.74 +/- 0.75 0.039% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 41 19.72 +/- 0.87 0.002% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1298 (0.86, 0.73, 22.45 ppm): 18 chemical-shift based assignments, quality = 0.449, support = 4.62, residual support = 146.9: O T QG1 VAL 18 - QG2 VAL 18 2.02 +/- 0.06 83.842% * 15.0261% (0.14 10.00 3.82 76.97) = 50.344% kept * O T HB3 LEU 104 - QD2 LEU 104 2.73 +/- 0.14 14.912% * 83.3286% (0.76 10.00 5.43 217.76) = 49.655% kept QD1 LEU 71 - QG1 VAL 41 4.77 +/- 0.71 0.854% * 0.0058% (0.05 1.00 0.02 4.00) = 0.000% QG1 VAL 70 - QD2 LEU 104 8.15 +/- 0.50 0.022% * 0.1052% (0.97 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG1 VAL 41 7.65 +/- 0.27 0.029% * 0.0448% (0.04 10.00 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 13.59 +/- 1.01 0.001% * 0.9779% (0.90 10.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG2 VAL 18 7.87 +/- 1.15 0.057% * 0.0162% (0.15 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QG2 VAL 18 7.31 +/- 1.00 0.053% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 9.81 +/- 0.63 0.007% * 0.1081% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 18 6.39 +/- 0.72 0.108% * 0.0069% (0.06 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 104 10.06 +/- 0.62 0.006% * 0.1081% (0.99 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - QG1 VAL 41 6.51 +/- 0.39 0.082% * 0.0057% (0.05 1.00 0.02 2.73) = 0.000% T QG1 VAL 18 - QG1 VAL 41 10.06 +/- 1.06 0.007% * 0.0525% (0.05 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 9.64 +/- 0.92 0.009% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 11.81 +/- 0.62 0.002% * 0.0448% (0.41 1.00 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 15.06 +/- 0.83 0.001% * 0.1280% (0.12 10.00 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 10.93 +/- 0.87 0.004% * 0.0058% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 10.35 +/- 0.55 0.005% * 0.0024% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1299 (1.53, 0.73, 22.45 ppm): 27 chemical-shift based assignments, quality = 1.0, support = 5.87, residual support = 217.8: * O T HG LEU 104 - QD2 LEU 104 2.13 +/- 0.00 95.646% * 99.1829% (1.00 10.00 5.87 217.76) = 99.998% kept HG2 LYS+ 65 - QG2 VAL 18 4.72 +/- 1.39 3.115% * 0.0448% (0.04 1.00 0.24 0.02) = 0.001% T HG LEU 104 - QG1 VAL 41 5.37 +/- 0.42 0.412% * 0.0533% (0.05 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG2 VAL 18 5.43 +/- 0.86 0.544% * 0.0147% (0.15 1.00 0.02 0.99) = 0.000% HB3 LYS+ 121 - QD2 LEU 104 7.61 +/- 0.86 0.059% * 0.0992% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 104 8.16 +/- 1.03 0.042% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QG2 VAL 18 8.72 +/- 0.98 0.029% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG1 VAL 41 7.02 +/- 1.02 0.105% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% T HG LEU 104 - QG2 VAL 18 14.71 +/- 0.84 0.001% * 0.1524% (0.15 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 104 15.45 +/- 0.26 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD2 LEU 104 13.76 +/- 1.16 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 104 15.05 +/- 0.61 0.001% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QG2 VAL 18 9.35 +/- 0.60 0.015% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD2 LEU 104 17.16 +/- 0.71 0.000% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG1 VAL 41 11.81 +/- 1.04 0.004% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG2 VAL 18 12.11 +/- 0.82 0.003% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 104 15.20 +/- 0.38 0.001% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG2 VAL 18 14.91 +/- 0.88 0.001% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG2 VAL 18 15.22 +/- 0.54 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QG1 VAL 41 9.86 +/- 0.30 0.010% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG1 VAL 41 11.77 +/- 1.60 0.005% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG1 VAL 41 13.94 +/- 0.73 0.001% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 104 18.10 +/- 0.90 0.000% * 0.0247% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG2 VAL 18 14.18 +/- 1.40 0.001% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - QG1 VAL 41 14.29 +/- 0.56 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG1 VAL 41 17.64 +/- 0.23 0.000% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QG1 VAL 41 15.35 +/- 0.74 0.001% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1300 (0.60, 0.73, 22.45 ppm): 21 chemical-shift based assignments, quality = 0.965, support = 5.48, residual support = 217.8: * O T QD1 LEU 104 - QD2 LEU 104 2.10 +/- 0.03 98.995% * 98.4528% (0.97 10.00 5.48 217.76) = 99.999% kept T QD1 LEU 104 - QG1 VAL 41 5.37 +/- 0.53 0.453% * 0.0529% (0.05 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QG2 VAL 18 5.97 +/- 0.43 0.206% * 0.0644% (0.06 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 9.40 +/- 0.76 0.013% * 0.4194% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QG2 VAL 18 7.04 +/- 0.32 0.072% * 0.0644% (0.06 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QG1 VAL 41 6.25 +/- 0.42 0.161% * 0.0225% (0.02 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 11.24 +/- 0.37 0.004% * 0.4194% (0.41 10.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QG1 VAL 41 8.89 +/- 0.72 0.019% * 0.0225% (0.02 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QG2 VAL 18 12.47 +/- 0.99 0.003% * 0.1513% (0.15 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 18 8.54 +/- 0.51 0.023% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 104 12.37 +/- 0.52 0.002% * 0.0780% (0.76 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 104 12.89 +/- 0.82 0.002% * 0.0885% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QG2 VAL 18 10.65 +/- 0.70 0.006% * 0.0126% (0.12 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QG1 VAL 41 9.30 +/- 0.81 0.016% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 104 15.03 +/- 0.71 0.001% * 0.0817% (0.80 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QD2 LEU 104 12.58 +/- 0.32 0.002% * 0.0254% (0.25 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QG2 VAL 18 11.90 +/- 0.78 0.003% * 0.0136% (0.13 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QG2 VAL 18 10.60 +/- 0.61 0.006% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QG1 VAL 41 10.91 +/- 0.57 0.005% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG1 VAL 41 13.02 +/- 0.52 0.002% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% QG2 ILE 89 - QG1 VAL 41 11.34 +/- 0.25 0.004% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1301 (0.73, 0.73, 22.45 ppm): 3 diagonal assignments: * QD2 LEU 104 - QD2 LEU 104 (1.00) kept QG2 VAL 18 - QG2 VAL 18 (0.09) kept QG1 VAL 41 - QG1 VAL 41 (0.01) kept Peak 1302 (4.80, 4.80, 54.18 ppm): 1 diagonal assignment: * HA ASP- 105 - HA ASP- 105 (1.00) kept Peak 1303 (2.23, 4.80, 54.18 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 3.12, residual support = 41.2: * O T HB2 ASP- 105 - HA ASP- 105 2.67 +/- 0.09 99.877% * 99.5527% (0.95 10.00 3.12 41.18) = 100.000% kept HB2 MET 96 - HA ASP- 105 8.85 +/- 0.19 0.077% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 105 10.15 +/- 0.56 0.035% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 105 14.85 +/- 0.60 0.004% * 0.1032% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 70 - HA ASP- 105 13.87 +/- 0.67 0.005% * 0.0234% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 105 18.65 +/- 1.31 0.001% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ASP- 105 22.35 +/- 0.42 0.000% * 0.1050% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 105 22.71 +/- 0.52 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% QG GLN 17 - HA ASP- 105 20.69 +/- 0.59 0.000% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 1304 (4.80, 2.23, 47.73 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.12, residual support = 41.2: * O T HA ASP- 105 - HB2 ASP- 105 2.67 +/- 0.09 99.999% * 99.7814% (0.95 10.00 3.12 41.18) = 100.000% kept HA LEU 80 - HB2 ASP- 105 21.83 +/- 0.58 0.000% * 0.0763% (0.72 1.00 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 105 25.00 +/- 0.62 0.000% * 0.0895% (0.85 1.00 0.02 0.02) = 0.000% HA THR 23 - HB2 ASP- 105 23.78 +/- 0.54 0.000% * 0.0374% (0.36 1.00 0.02 0.02) = 0.000% HA ASP- 78 - HB2 ASP- 105 23.46 +/- 0.39 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1305 (2.23, 2.23, 47.73 ppm): 1 diagonal assignment: * HB2 ASP- 105 - HB2 ASP- 105 (0.89) kept Peak 1306 (5.63, 5.63, 56.31 ppm): 1 diagonal assignment: * HA LYS+ 106 - HA LYS+ 106 (1.00) kept Peak 1307 (1.87, 5.63, 56.31 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 135.2: * O T QB LYS+ 106 - HA LYS+ 106 2.14 +/- 0.00 99.029% * 99.1664% (1.00 10.00 6.31 135.17) = 99.999% kept HB3 ASP- 105 - HA LYS+ 106 4.69 +/- 0.19 0.926% * 0.0860% (0.87 1.00 0.02 20.24) = 0.001% HB ILE 103 - HA LYS+ 106 8.08 +/- 0.44 0.037% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 106 11.82 +/- 0.68 0.004% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 106 14.39 +/- 0.52 0.001% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 106 13.53 +/- 0.70 0.002% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 106 16.86 +/- 0.35 0.000% * 0.0989% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 106 17.22 +/- 0.39 0.000% * 0.0938% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 106 15.63 +/- 0.42 0.001% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 106 18.81 +/- 2.12 0.000% * 0.0758% (0.76 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 106 19.17 +/- 0.93 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 106 18.27 +/- 0.27 0.000% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 106 15.98 +/- 0.66 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1309 (1.56, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.03, residual support = 135.2: * O T HG2 LYS+ 106 - HA LYS+ 106 3.94 +/- 0.20 99.429% * 98.2431% (1.00 10.00 5.03 135.17) = 100.000% kept T QG LYS+ 81 - HA LYS+ 106 16.94 +/- 0.37 0.016% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 106 18.53 +/- 1.22 0.010% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 106 9.70 +/- 0.25 0.466% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 106 13.19 +/- 0.75 0.078% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.16 A, kept. Peak 1310 (1.70, 5.63, 56.31 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.8, residual support = 135.2: * T QD LYS+ 106 - HA LYS+ 106 3.98 +/- 0.28 97.834% * 98.5750% (1.00 10.00 4.80 135.17) = 99.997% kept T QD LYS+ 99 - HA LYS+ 106 11.18 +/- 0.40 0.218% * 0.9836% (1.00 10.00 0.02 0.02) = 0.002% QG1 ILE 56 - HA LYS+ 106 8.71 +/- 0.91 1.089% * 0.0480% (0.49 1.00 0.02 0.02) = 0.001% HB3 MET 92 - HA LYS+ 106 12.50 +/- 1.01 0.127% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA LYS+ 106 10.77 +/- 0.55 0.278% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 106 13.07 +/- 0.50 0.085% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 106 13.09 +/- 0.43 0.086% * 0.0716% (0.73 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 106 12.95 +/- 0.27 0.090% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LYS+ 106 12.29 +/- 0.63 0.136% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 106 14.07 +/- 0.64 0.056% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.03 A, kept. Peak 1311 (2.98, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 0.93, support = 4.68, residual support = 103.3: * T QE LYS+ 106 - HA LYS+ 106 4.40 +/- 0.35 27.241% * 88.3672% (1.00 10.00 5.06 135.17) = 74.290% kept HB2 PHE 97 - HA LYS+ 106 3.67 +/- 0.35 72.587% * 11.4766% (0.73 1.00 3.58 11.41) = 25.710% kept HB3 PHE 60 - HA LYS+ 106 10.74 +/- 0.99 0.153% * 0.0836% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HA LYS+ 106 15.27 +/- 0.44 0.014% * 0.0607% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 106 18.31 +/- 0.86 0.005% * 0.0120% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 5.49 A violated in 0 structures by 0.00 A, kept. Peak 1312 (5.63, 1.87, 37.27 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.31, residual support = 135.2: * O T HA LYS+ 106 - QB LYS+ 106 2.14 +/- 0.00 100.000% *100.0000% (1.00 10.00 6.31 135.17) = 100.000% kept Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1313 (1.87, 1.87, 37.27 ppm): 1 diagonal assignment: * QB LYS+ 106 - QB LYS+ 106 (1.00) kept Peak 1315 (1.56, 1.87, 37.27 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 135.2: * O T HG2 LYS+ 106 - QB LYS+ 106 2.29 +/- 0.11 99.964% * 98.2431% (1.00 10.00 5.31 135.17) = 100.000% kept T QG LYS+ 81 - QB LYS+ 106 14.19 +/- 0.38 0.002% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 106 17.14 +/- 1.07 0.001% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 106 8.95 +/- 0.25 0.029% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 106 12.44 +/- 0.67 0.004% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 1316 (1.70, 1.87, 37.27 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.06, residual support = 135.2: * O T QD LYS+ 106 - QB LYS+ 106 2.37 +/- 0.24 99.858% * 97.1433% (1.00 10.00 5.06 135.17) = 99.999% kept T QG1 ILE 56 - QB LYS+ 106 8.66 +/- 0.94 0.059% * 0.4728% (0.49 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QB LYS+ 106 10.89 +/- 0.34 0.012% * 0.9693% (1.00 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 106 11.96 +/- 0.35 0.007% * 0.7054% (0.73 10.00 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 106 10.68 +/- 1.05 0.015% * 0.0811% (0.84 1.00 0.02 0.02) = 0.000% T HB2 LEU 123 - QB LYS+ 106 14.56 +/- 0.57 0.002% * 0.4355% (0.45 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QB LYS+ 106 10.38 +/- 0.44 0.017% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 106 12.10 +/- 0.57 0.007% * 0.0919% (0.95 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QB LYS+ 106 10.60 +/- 0.72 0.015% * 0.0242% (0.25 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QB LYS+ 106 11.74 +/- 0.33 0.008% * 0.0399% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.01 A, kept. Peak 1317 (2.98, 1.87, 37.27 ppm): 5 chemical-shift based assignments, quality = 0.994, support = 5.23, residual support = 132.2: * T QE LYS+ 106 - QB LYS+ 106 2.59 +/- 0.58 95.504% * 65.7967% (1.00 10.00 5.32 135.17) = 97.640% kept T HB2 PHE 97 - QB LYS+ 106 4.72 +/- 0.29 4.456% * 34.0869% (0.73 10.00 1.43 11.41) = 2.360% kept HB3 PHE 60 - QB LYS+ 106 10.97 +/- 0.85 0.028% * 0.0622% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QB LYS+ 106 13.39 +/- 0.43 0.009% * 0.0452% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 106 16.41 +/- 0.82 0.003% * 0.0089% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1324 (5.63, 1.56, 25.37 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.03, residual support = 135.2: * O T HA LYS+ 106 - HG2 LYS+ 106 3.94 +/- 0.20 99.973% * 99.1803% (1.00 10.00 5.03 135.17) = 100.000% kept T HA LYS+ 106 - HG2 LYS+ 33 18.53 +/- 1.22 0.010% * 0.6015% (0.61 10.00 0.02 0.02) = 0.000% T HA LYS+ 106 - QG LYS+ 81 16.94 +/- 0.37 0.017% * 0.2182% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 1325 (1.87, 1.56, 25.37 ppm): 39 chemical-shift based assignments, quality = 0.725, support = 5.27, residual support = 136.0: * O T QB LYS+ 106 - HG2 LYS+ 106 2.29 +/- 0.11 26.808% * 54.3218% (1.00 10.00 5.31 135.17) = 50.669% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.26 +/- 0.08 28.522% * 31.1646% (0.57 10.00 5.67 158.87) = 30.928% kept O T QB LYS+ 81 - QG LYS+ 81 2.10 +/- 0.02 44.350% * 11.9258% (0.22 10.00 4.52 100.00) = 18.403% kept HB ILE 103 - HG2 LYS+ 106 5.99 +/- 0.83 0.113% * 0.0435% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 106 6.44 +/- 0.46 0.062% * 0.0471% (0.87 1.00 0.02 20.24) = 0.000% HB3 GLN 30 - HG2 LYS+ 33 5.97 +/- 0.40 0.089% * 0.0135% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG LYS+ 81 7.59 +/- 1.86 0.047% * 0.0117% (0.22 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 16.73 +/- 0.78 0.000% * 0.5420% (1.00 10.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 10.78 +/- 1.23 0.003% * 0.0200% (0.37 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - QG LYS+ 81 14.19 +/- 0.38 0.000% * 0.1195% (0.22 10.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 17.14 +/- 1.07 0.000% * 0.3294% (0.61 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 18.70 +/- 0.67 0.000% * 0.5139% (0.95 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 13.97 +/- 0.75 0.001% * 0.0532% (0.98 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 14.65 +/- 0.85 0.000% * 0.0415% (0.76 1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 20.69 +/- 0.61 0.000% * 0.3287% (0.61 10.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 14.49 +/- 1.57 0.000% * 0.0252% (0.46 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 18.39 +/- 0.55 0.000% * 0.1131% (0.21 10.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 14.70 +/- 1.07 0.000% * 0.0151% (0.28 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 12.26 +/- 1.21 0.001% * 0.0033% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 17.86 +/- 0.94 0.000% * 0.0264% (0.49 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 17.30 +/- 0.67 0.000% * 0.0223% (0.41 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 18.53 +/- 1.37 0.000% * 0.0286% (0.53 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 19.18 +/- 0.47 0.000% * 0.0329% (0.61 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 21.93 +/- 2.15 0.000% * 0.0415% (0.76 1.00 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 16.67 +/- 0.97 0.000% * 0.0091% (0.17 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 21.95 +/- 1.06 0.000% * 0.0454% (0.84 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 15.23 +/- 0.52 0.000% * 0.0049% (0.09 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 18.33 +/- 1.10 0.000% * 0.0100% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 18.76 +/- 0.43 0.000% * 0.0096% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 19.60 +/- 0.79 0.000% * 0.0084% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 25.15 +/- 1.51 0.000% * 0.0323% (0.59 1.00 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 24.15 +/- 1.07 0.000% * 0.0252% (0.46 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 20.85 +/- 0.34 0.000% * 0.0104% (0.19 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 28.24 +/- 1.58 0.000% * 0.0275% (0.51 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 23.35 +/- 1.31 0.000% * 0.0051% (0.09 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 26.51 +/- 0.93 0.000% * 0.0092% (0.17 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 27.16 +/- 0.86 0.000% * 0.0091% (0.17 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 26.30 +/- 0.44 0.000% * 0.0072% (0.13 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 21.89 +/- 0.56 0.000% * 0.0018% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 1327 (1.56, 1.56, 25.37 ppm): 3 diagonal assignments: * HG2 LYS+ 106 - HG2 LYS+ 106 (1.00) kept HG2 LYS+ 33 - HG2 LYS+ 33 (0.46) kept QG LYS+ 81 - QG LYS+ 81 (0.22) kept Peak 1328 (1.70, 1.56, 25.37 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.11, residual support = 135.2: * O T QD LYS+ 106 - HG2 LYS+ 106 2.38 +/- 0.13 99.905% * 96.6493% (1.00 10.00 4.11 135.17) = 100.000% kept T QD LYS+ 99 - HG2 LYS+ 106 12.02 +/- 0.37 0.006% * 0.9643% (1.00 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 33 12.89 +/- 1.27 0.005% * 0.5849% (0.61 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 33 10.34 +/- 0.60 0.017% * 0.0554% (0.57 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 106 11.44 +/- 1.11 0.010% * 0.0470% (0.49 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 106 10.85 +/- 0.94 0.013% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - QG LYS+ 81 15.62 +/- 0.86 0.001% * 0.2127% (0.22 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 106 11.51 +/- 0.50 0.008% * 0.0363% (0.38 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 33 18.87 +/- 1.41 0.001% * 0.5862% (0.61 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 106 13.79 +/- 1.34 0.003% * 0.0807% (0.84 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 106 14.28 +/- 1.02 0.003% * 0.0702% (0.73 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QG LYS+ 81 12.20 +/- 1.33 0.008% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 106 15.46 +/- 0.91 0.001% * 0.0914% (0.95 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QG LYS+ 81 12.86 +/- 0.35 0.004% * 0.0201% (0.21 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 33 13.62 +/- 1.39 0.004% * 0.0220% (0.23 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 106 15.19 +/- 0.44 0.002% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 106 16.83 +/- 0.88 0.001% * 0.0433% (0.45 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - QG LYS+ 81 22.18 +/- 0.34 0.000% * 0.2122% (0.22 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QG LYS+ 81 13.83 +/- 0.69 0.003% * 0.0087% (0.09 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 33 15.80 +/- 1.31 0.002% * 0.0146% (0.15 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QG LYS+ 81 15.20 +/- 0.83 0.002% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 33 20.15 +/- 1.04 0.000% * 0.0285% (0.30 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 33 21.82 +/- 2.12 0.000% * 0.0263% (0.27 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 33 25.51 +/- 0.92 0.000% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QG LYS+ 81 21.88 +/- 0.95 0.000% * 0.0154% (0.16 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 33 24.83 +/- 1.09 0.000% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QG LYS+ 81 20.54 +/- 1.15 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 33 30.20 +/- 1.30 0.000% * 0.0426% (0.44 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG LYS+ 81 22.74 +/- 0.37 0.000% * 0.0080% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QG LYS+ 81 27.69 +/- 0.66 0.000% * 0.0095% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.55 A violated in 0 structures by 0.00 A, kept. Peak 1329 (2.98, 1.56, 25.37 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 4.36, residual support = 135.2: * O T QE LYS+ 106 - HG2 LYS+ 106 2.58 +/- 0.39 98.968% * 98.7341% (1.00 10.00 4.36 135.17) = 99.999% kept HB2 PHE 97 - HG2 LYS+ 106 6.11 +/- 0.23 0.769% * 0.0717% (0.73 1.00 0.02 11.41) = 0.001% HB2 ASN 35 - HG2 LYS+ 33 7.84 +/- 0.72 0.191% * 0.0081% (0.08 1.00 0.02 0.69) = 0.000% HB3 TRP 27 - HG2 LYS+ 33 11.27 +/- 0.44 0.021% * 0.0411% (0.42 1.00 0.02 0.02) = 0.000% T QE LYS+ 106 - QG LYS+ 81 15.54 +/- 1.43 0.002% * 0.2172% (0.22 10.00 0.02 0.02) = 0.000% HB3 TRP 27 - QG LYS+ 81 10.40 +/- 0.52 0.034% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T QE LYS+ 106 - HG2 LYS+ 33 19.51 +/- 0.96 0.001% * 0.5988% (0.61 10.00 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 106 14.38 +/- 0.96 0.004% * 0.0934% (0.95 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 106 16.59 +/- 0.80 0.002% * 0.0678% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 33 16.51 +/- 1.18 0.002% * 0.0566% (0.57 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 33 16.29 +/- 1.36 0.002% * 0.0435% (0.44 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QG LYS+ 81 16.53 +/- 0.46 0.002% * 0.0206% (0.21 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 18.72 +/- 1.20 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - QG LYS+ 81 18.88 +/- 0.36 0.001% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 21.55 +/- 0.93 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 1330 (5.63, 1.70, 30.09 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.8, residual support = 135.2: * T HA LYS+ 106 - QD LYS+ 106 3.98 +/- 0.28 99.777% * 99.1942% (0.99 10.00 4.80 135.17) = 99.998% kept T HA LYS+ 106 - QD LYS+ 99 11.18 +/- 0.40 0.223% * 0.8058% (0.81 10.00 0.02 0.02) = 0.002% Distance limit 4.81 A violated in 0 structures by 0.00 A, kept. Peak 1331 (1.87, 1.70, 30.09 ppm): 26 chemical-shift based assignments, quality = 0.991, support = 5.06, residual support = 135.2: * O T QB LYS+ 106 - QD LYS+ 106 2.37 +/- 0.24 98.026% * 96.5416% (0.99 10.00 5.06 135.17) = 99.998% kept HB ILE 103 - QD LYS+ 106 5.67 +/- 0.83 0.858% * 0.0773% (0.79 1.00 0.02 0.02) = 0.001% HB3 ASP- 105 - QD LYS+ 106 6.15 +/- 0.67 0.667% * 0.0837% (0.86 1.00 0.02 20.24) = 0.001% HB3 LYS+ 38 - QD LYS+ 99 6.49 +/- 0.54 0.294% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - QD LYS+ 99 10.89 +/- 0.34 0.012% * 0.7842% (0.81 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 99 8.10 +/- 0.50 0.074% * 0.0680% (0.70 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 106 13.11 +/- 0.77 0.004% * 0.7378% (0.76 10.00 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 99 9.53 +/- 0.30 0.028% * 0.0628% (0.64 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 99 12.47 +/- 1.78 0.009% * 0.0599% (0.62 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 99 11.95 +/- 0.56 0.007% * 0.0742% (0.76 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 106 12.40 +/- 1.09 0.006% * 0.0946% (0.97 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 99 19.92 +/- 0.68 0.000% * 0.5993% (0.62 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 106 15.13 +/- 1.01 0.002% * 0.0963% (0.99 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 106 13.09 +/- 1.03 0.004% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 99 14.07 +/- 0.50 0.003% * 0.0322% (0.33 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 106 17.33 +/- 0.80 0.001% * 0.0913% (0.94 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 106 16.15 +/- 1.05 0.001% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 106 17.74 +/- 0.67 0.001% * 0.0586% (0.60 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 106 20.17 +/- 2.01 0.000% * 0.0738% (0.76 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 106 19.72 +/- 0.89 0.000% * 0.0806% (0.83 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 99 22.01 +/- 0.29 0.000% * 0.0782% (0.80 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 99 22.69 +/- 0.33 0.000% * 0.0769% (0.79 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 106 17.75 +/- 0.77 0.001% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 99 25.84 +/- 0.79 0.000% * 0.0655% (0.67 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 99 19.90 +/- 0.72 0.000% * 0.0121% (0.12 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 99 22.89 +/- 0.59 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.01 A, kept. Peak 1333 (1.56, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 4.11, residual support = 135.2: * O T HG2 LYS+ 106 - QD LYS+ 106 2.38 +/- 0.13 99.957% * 96.1045% (0.99 10.00 4.11 135.17) = 100.000% kept T HG2 LYS+ 106 - QD LYS+ 99 12.02 +/- 0.37 0.006% * 0.7807% (0.81 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 99 12.89 +/- 1.27 0.005% * 0.5966% (0.62 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 106 15.62 +/- 0.86 0.001% * 0.9525% (0.98 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 106 9.64 +/- 0.98 0.026% * 0.0148% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 106 18.87 +/- 1.41 0.001% * 0.7345% (0.76 10.00 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 99 22.18 +/- 0.34 0.000% * 0.7738% (0.80 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 106 14.85 +/- 0.68 0.002% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 99 18.68 +/- 1.06 0.000% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 99 18.63 +/- 0.51 0.000% * 0.0120% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.04 A, kept. Peak 1334 (1.70, 1.70, 30.09 ppm): 2 diagonal assignments: * QD LYS+ 106 - QD LYS+ 106 (1.00) kept QD LYS+ 99 - QD LYS+ 99 (0.80) kept Peak 1335 (2.98, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.23, residual support = 135.2: * O T QE LYS+ 106 - QD LYS+ 106 2.09 +/- 0.03 99.774% * 98.7514% (0.99 10.00 3.23 135.17) = 100.000% kept HB2 PHE 97 - QD LYS+ 106 6.11 +/- 0.43 0.176% * 0.0717% (0.72 1.00 0.02 11.41) = 0.000% T QE LYS+ 106 - QD LYS+ 99 11.82 +/- 1.07 0.004% * 0.8022% (0.81 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD LYS+ 99 7.99 +/- 0.58 0.037% * 0.0583% (0.58 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 106 13.28 +/- 0.88 0.002% * 0.0934% (0.94 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 99 11.01 +/- 0.69 0.005% * 0.0109% (0.11 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 99 15.36 +/- 0.86 0.001% * 0.0759% (0.76 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 15.41 +/- 1.17 0.001% * 0.0678% (0.68 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 17.09 +/- 0.44 0.000% * 0.0551% (0.55 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 106 17.37 +/- 1.11 0.000% * 0.0134% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 1336 (5.63, 2.98, 42.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.06, residual support = 135.2: * T HA LYS+ 106 - QE LYS+ 106 4.40 +/- 0.35 100.000% *100.0000% (1.00 10.00 5.06 135.17) = 100.000% kept Distance limit 5.45 A violated in 0 structures by 0.00 A, kept. Peak 1337 (1.87, 2.98, 42.19 ppm): 13 chemical-shift based assignments, quality = 0.995, support = 5.26, residual support = 131.1: * T QB LYS+ 106 - QE LYS+ 106 2.59 +/- 0.58 93.544% * 53.3343% (1.00 10.00 5.32 135.17) = 96.427% kept T HB3 ASP- 105 - QE LYS+ 106 6.54 +/- 1.21 3.994% * 46.2637% (0.87 10.00 3.49 20.24) = 3.571% kept HB ILE 103 - QE LYS+ 106 6.55 +/- 0.94 2.421% * 0.0427% (0.80 1.00 0.02 0.02) = 0.002% HB3 GLN 90 - QE LYS+ 106 12.08 +/- 1.84 0.011% * 0.0523% (0.98 1.00 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 106 12.79 +/- 1.07 0.010% * 0.0408% (0.76 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 106 15.06 +/- 1.51 0.003% * 0.0532% (1.00 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 106 12.56 +/- 1.66 0.009% * 0.0148% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QE LYS+ 106 17.89 +/- 0.50 0.002% * 0.0505% (0.95 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 106 18.49 +/- 0.94 0.002% * 0.0323% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 106 16.66 +/- 0.69 0.002% * 0.0219% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 106 19.35 +/- 1.14 0.001% * 0.0445% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 106 20.60 +/- 1.78 0.001% * 0.0408% (0.76 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - QE LYS+ 106 17.64 +/- 0.93 0.002% * 0.0082% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.03 A, kept. Peak 1339 (1.56, 2.98, 42.19 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.36, residual support = 135.2: * O T HG2 LYS+ 106 - QE LYS+ 106 2.58 +/- 0.39 99.915% * 98.2431% (1.00 10.00 4.36 135.17) = 100.000% kept T QG LYS+ 81 - QE LYS+ 106 15.54 +/- 1.43 0.002% * 0.9737% (0.99 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 106 9.07 +/- 0.88 0.079% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QE LYS+ 106 19.51 +/- 0.96 0.001% * 0.7508% (0.76 10.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 106 14.92 +/- 1.07 0.003% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.02 A, kept. Peak 1340 (1.70, 2.98, 42.19 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.23, residual support = 135.2: * O T QD LYS+ 106 - QE LYS+ 106 2.09 +/- 0.03 99.962% * 98.5861% (0.99 10.00 3.23 135.17) = 100.000% kept T QD LYS+ 99 - QE LYS+ 106 11.82 +/- 1.07 0.004% * 0.9925% (1.00 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 106 10.04 +/- 1.12 0.010% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 106 11.84 +/- 1.65 0.004% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QE LYS+ 106 11.77 +/- 0.90 0.003% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 106 11.57 +/- 1.03 0.004% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QE LYS+ 106 10.71 +/- 1.32 0.009% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 106 14.80 +/- 0.79 0.001% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 106 13.21 +/- 1.00 0.002% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 106 15.44 +/- 1.31 0.001% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1341 (2.98, 2.98, 42.19 ppm): 1 diagonal assignment: * QE LYS+ 106 - QE LYS+ 106 (1.00) kept Peak 1342 (4.48, 4.48, 62.32 ppm): 1 diagonal assignment: * HA VAL 107 - HA VAL 107 (1.00) kept Peak 1343 (2.40, 4.48, 62.32 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 3.31, residual support = 55.0: * O T HB VAL 107 - HA VAL 107 3.00 +/- 0.01 99.794% * 99.6302% (0.73 10.00 3.31 55.04) = 100.000% kept QE LYS+ 112 - HA VAL 107 9.99 +/- 0.53 0.077% * 0.0423% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HA VAL 107 9.50 +/- 0.16 0.100% * 0.0186% (0.14 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HA VAL 107 11.90 +/- 0.43 0.026% * 0.0423% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HA VAL 107 19.75 +/- 0.76 0.001% * 0.1049% (0.76 1.00 0.02 0.02) = 0.000% QG GLN 32 - HA VAL 107 22.58 +/- 0.66 0.001% * 0.1345% (0.98 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HA VAL 107 19.63 +/- 0.75 0.001% * 0.0272% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 1344 (4.48, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.31, residual support = 55.0: * O T HA VAL 107 - HB VAL 107 3.00 +/- 0.01 98.853% * 99.7511% (0.73 10.00 3.31 55.04) = 100.000% kept HA ALA 110 - HB VAL 107 6.41 +/- 0.35 1.109% * 0.0308% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB VAL 107 13.50 +/- 0.96 0.014% * 0.0963% (0.70 1.00 0.02 0.02) = 0.000% HA PRO 52 - HB VAL 107 13.41 +/- 0.59 0.013% * 0.0197% (0.14 1.00 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 107 14.19 +/- 0.59 0.009% * 0.0222% (0.16 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB VAL 107 17.55 +/- 0.40 0.002% * 0.0799% (0.58 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1345 (2.40, 2.40, 36.05 ppm): 1 diagonal assignment: * HB VAL 107 - HB VAL 107 (0.53) kept Peak 1346 (4.56, 4.56, 62.51 ppm): 1 diagonal assignment: * HA VAL 108 - HA VAL 108 (1.00) kept Peak 1347 (2.05, 4.56, 62.51 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.3: * O T HB VAL 108 - HA VAL 108 2.59 +/- 0.36 99.455% * 99.4465% (1.00 10.00 3.30 60.31) = 100.000% kept HB2 PRO 93 - HA VAL 108 6.90 +/- 0.88 0.521% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 119 - HA VAL 108 11.40 +/- 0.29 0.018% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA VAL 108 14.46 +/- 0.76 0.005% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA VAL 108 19.42 +/- 0.54 0.001% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA VAL 108 22.07 +/- 0.55 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA VAL 108 20.88 +/- 0.49 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA VAL 108 23.35 +/- 0.84 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA VAL 108 34.56 +/- 3.35 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1348 (0.89, 4.56, 62.51 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 60.3: * O T QG1 VAL 108 - HA VAL 108 2.63 +/- 0.03 99.976% * 99.8607% (1.00 10.00 3.97 60.31) = 100.000% kept QD1 LEU 40 - HA VAL 108 12.58 +/- 0.32 0.009% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HA VAL 108 13.94 +/- 0.87 0.005% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA VAL 108 12.69 +/- 0.68 0.008% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HA VAL 108 16.18 +/- 1.21 0.002% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1349 (1.03, 4.56, 62.51 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.3: * O T QG2 VAL 108 - HA VAL 108 2.70 +/- 0.48 99.864% * 99.7938% (1.00 10.00 3.30 60.31) = 100.000% kept QD1 ILE 119 - HA VAL 108 9.38 +/- 0.47 0.095% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA VAL 108 11.13 +/- 0.51 0.032% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 108 13.52 +/- 0.15 0.009% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.16 A, kept. Peak 1350 (4.56, 2.05, 32.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.3: * O T HA VAL 108 - HB VAL 108 2.59 +/- 0.36 98.079% * 99.8175% (1.00 10.00 3.30 60.31) = 99.999% kept HA1 GLY 109 - HB VAL 108 5.44 +/- 0.28 1.912% * 0.0308% (0.31 1.00 0.02 8.22) = 0.001% HA ALA 47 - HB VAL 108 13.57 +/- 1.21 0.005% * 0.0978% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 108 14.22 +/- 1.08 0.004% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 108 18.78 +/- 1.04 0.001% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1351 (2.05, 2.05, 32.95 ppm): 1 diagonal assignment: * HB VAL 108 - HB VAL 108 (1.00) kept Peak 1352 (0.89, 2.05, 32.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.3: * O T QG1 VAL 108 - HB VAL 108 2.13 +/- 0.01 99.995% * 99.8607% (1.00 10.00 3.44 60.31) = 100.000% kept QD1 LEU 40 - HB VAL 108 12.82 +/- 0.32 0.002% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB VAL 108 15.23 +/- 0.85 0.001% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB VAL 108 13.92 +/- 1.11 0.001% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HB VAL 108 17.00 +/- 1.22 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1353 (1.03, 2.05, 32.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 60.3: * O T QG2 VAL 108 - HB VAL 108 2.14 +/- 0.01 99.990% * 99.1471% (1.00 10.00 3.00 60.31) = 100.000% kept T QD1 ILE 119 - HB VAL 108 10.82 +/- 0.56 0.006% * 0.7200% (0.73 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB VAL 108 13.01 +/- 0.14 0.002% * 0.0957% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 108 13.34 +/- 0.51 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1354 (4.56, 0.89, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.993, support = 3.96, residual support = 59.8: * O T HA VAL 108 - QG1 VAL 108 2.63 +/- 0.03 81.897% * 95.2154% (1.00 10.00 3.97 60.31) = 98.936% kept HA1 GLY 109 - QG1 VAL 108 3.39 +/- 0.10 18.067% * 4.6400% (0.31 1.00 3.16 8.22) = 1.064% kept HA ALA 47 - QG1 VAL 108 10.72 +/- 0.77 0.020% * 0.0933% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 108 11.24 +/- 0.64 0.014% * 0.0325% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 108 14.83 +/- 0.63 0.003% * 0.0188% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 1355 (2.05, 0.89, 21.81 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.3: * O T HB VAL 108 - QG1 VAL 108 2.13 +/- 0.01 99.909% * 99.4465% (1.00 10.00 3.44 60.31) = 100.000% kept HB2 PRO 93 - QG1 VAL 108 7.29 +/- 0.81 0.086% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB ILE 119 - QG1 VAL 108 11.95 +/- 0.24 0.003% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG1 VAL 108 13.51 +/- 0.76 0.002% * 0.0986% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG1 VAL 108 17.72 +/- 0.49 0.000% * 0.0918% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG1 VAL 108 19.53 +/- 0.42 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG1 VAL 108 18.90 +/- 0.47 0.000% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG1 VAL 108 21.95 +/- 0.68 0.000% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 108 30.81 +/- 3.03 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 1356 (0.89, 0.89, 21.81 ppm): 1 diagonal assignment: * QG1 VAL 108 - QG1 VAL 108 (1.00) kept Peak 1357 (1.03, 0.89, 21.81 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.3: * O T QG2 VAL 108 - QG1 VAL 108 2.09 +/- 0.04 99.985% * 99.7938% (1.00 10.00 3.44 60.31) = 100.000% kept QD1 ILE 119 - QG1 VAL 108 10.02 +/- 0.39 0.009% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 108 12.69 +/- 0.14 0.002% * 0.0963% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 108 11.19 +/- 0.36 0.004% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1358 (4.56, 1.03, 20.80 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.29, residual support = 60.2: * O T HA VAL 108 - QG2 VAL 108 2.70 +/- 0.48 94.984% * 96.3203% (1.00 10.00 3.30 60.31) = 99.808% kept HA1 GLY 109 - QG2 VAL 108 4.99 +/- 0.39 4.985% * 3.5334% (0.31 1.00 2.38 8.22) = 0.192% HA ALA 47 - QG2 VAL 108 11.69 +/- 1.14 0.016% * 0.0944% (0.98 1.00 0.02 0.02) = 0.000% HA CYS 50 - QG2 VAL 108 12.29 +/- 0.98 0.012% * 0.0329% (0.34 1.00 0.02 0.02) = 0.000% HA TRP 49 - QG2 VAL 108 16.10 +/- 0.93 0.002% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.06 A, kept. Peak 1359 (2.05, 1.03, 20.80 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 60.3: * O T HB VAL 108 - QG2 VAL 108 2.14 +/- 0.01 99.936% * 98.6316% (1.00 10.00 3.00 60.31) = 100.000% kept T HB ILE 119 - QG2 VAL 108 10.63 +/- 0.26 0.007% * 0.9105% (0.92 10.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG2 VAL 108 7.93 +/- 1.02 0.054% * 0.0790% (0.80 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 VAL 108 14.47 +/- 0.93 0.001% * 0.0978% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 108 16.20 +/- 1.02 0.001% * 0.0910% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 108 17.29 +/- 0.50 0.000% * 0.0856% (0.87 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 108 17.54 +/- 1.00 0.000% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 108 20.26 +/- 0.86 0.000% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG2 VAL 108 29.50 +/- 3.57 0.000% * 0.0133% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1360 (0.89, 1.03, 20.80 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 60.3: * O T QG1 VAL 108 - QG2 VAL 108 2.09 +/- 0.04 99.986% * 99.8607% (1.00 10.00 3.44 60.31) = 100.000% kept QD1 LEU 40 - QG2 VAL 108 10.40 +/- 0.39 0.007% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 108 12.61 +/- 0.83 0.002% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QG2 VAL 108 11.65 +/- 0.79 0.004% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - QG2 VAL 108 14.08 +/- 1.10 0.001% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.00 A, kept. Peak 1361 (1.03, 1.03, 20.80 ppm): 1 diagonal assignment: * QG2 VAL 108 - QG2 VAL 108 (1.00) kept Peak 1362 (4.58, 4.58, 43.34 ppm): 1 diagonal assignment: * HA1 GLY 109 - HA1 GLY 109 (1.00) kept Peak 1363 (3.67, 4.58, 43.34 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 8.92: * O T HA2 GLY 109 - HA1 GLY 109 1.75 +/- 0.00 99.998% * 98.9563% (1.00 10.00 2.00 8.92) = 100.000% kept T HB2 TRP 49 - HA1 GLY 109 16.38 +/- 0.89 0.000% * 0.7924% (0.80 10.00 0.02 0.02) = 0.000% HA THR 118 - HA1 GLY 109 12.85 +/- 0.29 0.001% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 84 - HA1 GLY 109 13.92 +/- 0.74 0.000% * 0.0936% (0.95 1.00 0.02 0.02) = 0.000% HA ILE 119 - HA1 GLY 109 14.33 +/- 0.25 0.000% * 0.0719% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1364 (4.58, 3.67, 43.34 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 8.92: * O T HA1 GLY 109 - HA2 GLY 109 1.75 +/- 0.00 99.630% * 97.8789% (1.00 10.00 2.00 8.92) = 100.000% kept HA VAL 108 - HA2 GLY 109 4.46 +/- 0.03 0.368% * 0.0302% (0.31 1.00 0.02 8.22) = 0.000% T HA CYS 50 - HA2 GLY 109 11.68 +/- 0.78 0.001% * 0.9766% (1.00 10.00 0.02 0.02) = 0.000% T HA TRP 49 - HA2 GLY 109 15.92 +/- 0.81 0.000% * 0.9446% (0.97 10.00 0.02 0.02) = 0.000% HA ALA 47 - HA2 GLY 109 12.41 +/- 0.87 0.001% * 0.0402% (0.41 1.00 0.02 0.02) = 0.000% HA CYS 21 - HA2 GLY 109 21.83 +/- 0.58 0.000% * 0.0818% (0.84 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HA2 GLY 109 21.38 +/- 0.27 0.000% * 0.0476% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1365 (3.67, 3.67, 43.34 ppm): 1 diagonal assignment: * HA2 GLY 109 - HA2 GLY 109 (1.00) kept Peak 1366 (4.46, 4.46, 51.13 ppm): 1 diagonal assignment: * HA ALA 110 - HA ALA 110 (1.00) kept Peak 1367 (1.42, 4.46, 51.13 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 1.31, residual support = 9.58: * O T QB ALA 110 - HA ALA 110 2.13 +/- 0.01 99.989% * 97.7122% (1.00 10.00 1.31 9.58) = 100.000% kept T QB ALA 61 - HA ALA 110 10.61 +/- 0.47 0.007% * 1.3807% (0.92 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 110 14.80 +/- 1.10 0.001% * 0.0787% (0.53 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HA ALA 110 15.24 +/- 1.19 0.001% * 0.0907% (0.61 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 110 14.74 +/- 0.65 0.001% * 0.0728% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 110 18.70 +/- 1.14 0.000% * 0.1492% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 110 18.65 +/- 1.19 0.000% * 0.1198% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 110 18.25 +/- 1.06 0.000% * 0.1027% (0.69 1.00 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 110 17.39 +/- 0.56 0.000% * 0.0615% (0.41 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 110 16.19 +/- 0.36 0.001% * 0.0373% (0.25 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 110 21.23 +/- 0.82 0.000% * 0.1482% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 110 23.29 +/- 1.07 0.000% * 0.0462% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1368 (4.46, 1.42, 18.06 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 1.31, residual support = 9.58: * O T HA ALA 110 - QB ALA 110 2.13 +/- 0.01 99.428% * 98.1992% (1.00 10.00 1.31 9.58) = 99.999% kept HA PHE 55 - QB ALA 110 5.72 +/- 0.86 0.410% * 0.1304% (0.87 1.00 0.02 0.55) = 0.001% T HA ALA 110 - QB ALA 61 10.61 +/- 0.47 0.007% * 1.1123% (0.74 10.00 0.02 0.02) = 0.000% HA PHE 55 - QB ALA 61 8.54 +/- 1.08 0.033% * 0.0965% (0.64 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 110 7.68 +/- 0.18 0.045% * 0.0464% (0.31 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 110 7.84 +/- 1.03 0.061% * 0.0297% (0.20 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 110 10.38 +/- 0.67 0.008% * 0.1473% (0.98 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 61 11.33 +/- 0.41 0.004% * 0.0309% (0.21 1.00 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 110 13.44 +/- 0.36 0.002% * 0.0418% (0.28 1.00 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 61 13.10 +/- 0.32 0.002% * 0.0343% (0.23 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 61 16.44 +/- 0.90 0.000% * 0.1090% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 61 16.14 +/- 0.47 0.001% * 0.0220% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 1369 (1.42, 1.42, 18.06 ppm): 2 diagonal assignments: * QB ALA 110 - QB ALA 110 (1.00) kept QB ALA 61 - QB ALA 61 (0.68) kept Peak 1370 (4.53, 4.53, 54.74 ppm): 1 diagonal assignment: * HA LYS+ 111 - HA LYS+ 111 (1.00) kept Peak 1371 (2.02, 4.53, 54.74 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.98, residual support = 315.2: * O T HB2 LYS+ 111 - HA LYS+ 111 2.63 +/- 0.07 96.786% * 98.9314% (1.00 10.00 7.98 315.20) = 99.998% kept QB GLU- 114 - HA LYS+ 111 4.92 +/- 0.71 3.188% * 0.0560% (0.57 1.00 0.02 5.29) = 0.002% HB ILE 119 - HA LYS+ 111 10.49 +/- 0.34 0.025% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HA LYS+ 111 26.57 +/- 0.59 0.000% * 0.4816% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 111 22.88 +/- 0.80 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 111 24.97 +/- 0.85 0.000% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 111 24.86 +/- 1.17 0.000% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 111 23.15 +/- 0.68 0.000% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LYS+ 111 23.89 +/- 1.86 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 111 31.05 +/- 0.48 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 111 25.16 +/- 0.59 0.000% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LYS+ 111 27.48 +/- 0.65 0.000% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1372 (1.33, 4.53, 54.74 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 315.2: * O T HG2 LYS+ 111 - HA LYS+ 111 3.55 +/- 0.07 99.224% * 99.2615% (1.00 10.00 7.31 315.20) = 100.000% kept HB3 PRO 93 - HA LYS+ 111 8.48 +/- 0.62 0.617% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 111 14.11 +/- 1.31 0.031% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 111 14.71 +/- 0.76 0.021% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 111 14.13 +/- 0.66 0.027% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 111 12.55 +/- 0.49 0.054% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 111 15.50 +/- 0.60 0.015% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 111 19.06 +/- 0.51 0.004% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 111 19.07 +/- 0.89 0.004% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 111 21.91 +/- 1.06 0.002% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LYS+ 111 24.12 +/- 0.52 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA LYS+ 111 26.56 +/- 0.48 0.001% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LYS+ 111 31.02 +/- 0.51 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.10 A, kept. Peak 1373 (1.22, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 315.2: * O T HG3 LYS+ 111 - HA LYS+ 111 2.29 +/- 0.13 99.857% * 99.3524% (1.00 10.00 7.31 315.20) = 100.000% kept HD2 LYS+ 112 - HA LYS+ 111 7.00 +/- 0.52 0.141% * 0.0373% (0.38 1.00 0.02 26.48) = 0.000% T HG2 LYS+ 74 - HA LYS+ 111 16.94 +/- 0.81 0.001% * 0.3729% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 111 15.35 +/- 0.61 0.001% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 111 23.33 +/- 0.37 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 111 23.73 +/- 0.72 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 111 23.92 +/- 0.55 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 111 24.69 +/- 0.65 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 1374 (1.69, 4.53, 54.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.2: * T HD2 LYS+ 111 - HA LYS+ 111 3.06 +/- 0.29 99.537% * 98.3525% (1.00 10.00 6.21 315.20) = 100.000% kept HG3 PRO 93 - HA LYS+ 111 8.66 +/- 0.60 0.249% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 111 9.60 +/- 1.39 0.169% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HA LYS+ 111 12.17 +/- 0.90 0.035% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 111 22.68 +/- 0.78 0.001% * 0.6756% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 111 16.91 +/- 0.41 0.004% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 18.74 +/- 1.03 0.002% * 0.1518% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 111 20.33 +/- 0.44 0.001% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 111 20.54 +/- 0.58 0.001% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 111 27.96 +/- 0.52 0.000% * 0.3036% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 21.60 +/- 0.73 0.001% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.01 A, kept. Peak 1375 (1.64, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.2: * T HD3 LYS+ 111 - HA LYS+ 111 4.14 +/- 0.05 99.400% * 98.5544% (1.00 10.00 6.21 315.20) = 99.999% kept QB ALA 57 - HA LYS+ 111 10.26 +/- 0.59 0.462% * 0.0983% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 18.74 +/- 1.03 0.012% * 0.2457% (0.25 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 111 15.93 +/- 0.68 0.032% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 111 13.89 +/- 0.45 0.071% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 111 17.86 +/- 0.76 0.016% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HA LYS+ 111 26.49 +/- 1.27 0.002% * 0.8839% (0.90 10.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 21.60 +/- 0.73 0.005% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.17 A, kept. Peak 1376 (3.06, 4.53, 54.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 315.2: * T QE LYS+ 111 - HA LYS+ 111 2.79 +/- 0.37 99.988% * 99.8490% (1.00 10.00 5.62 315.20) = 100.000% kept HB2 PHE 45 - HA LYS+ 111 13.32 +/- 0.49 0.011% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HA LYS+ 111 22.20 +/- 0.65 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1377 (4.53, 2.02, 33.52 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 7.98, residual support = 315.2: * O T HA LYS+ 111 - HB2 LYS+ 111 2.63 +/- 0.07 99.986% * 99.7221% (1.00 10.00 7.98 315.20) = 100.000% kept HA PRO 52 - HB2 LYS+ 111 11.72 +/- 0.68 0.014% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - HG3 GLN 30 26.57 +/- 0.59 0.000% * 0.2004% (0.20 10.00 0.02 0.02) = 0.000% HA PRO 52 - HG3 GLN 30 25.44 +/- 0.79 0.000% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1378 (2.02, 2.02, 33.52 ppm): 2 diagonal assignments: * HB2 LYS+ 111 - HB2 LYS+ 111 (1.00) kept HG3 GLN 30 - HG3 GLN 30 (0.10) kept Peak 1379 (1.33, 2.02, 33.52 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 315.2: * O T HG2 LYS+ 111 - HB2 LYS+ 111 2.76 +/- 0.03 99.585% * 98.9173% (1.00 10.00 7.31 315.20) = 100.000% kept HB2 LEU 31 - HG3 GLN 30 7.41 +/- 0.26 0.273% * 0.0197% (0.20 1.00 0.02 52.14) = 0.000% HB3 PRO 93 - HB2 LYS+ 111 9.91 +/- 0.62 0.052% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 111 14.91 +/- 0.78 0.004% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 111 14.83 +/- 1.33 0.005% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 111 13.65 +/- 0.75 0.007% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 GLN 30 12.10 +/- 0.86 0.015% * 0.0184% (0.19 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 GLN 30 12.83 +/- 1.10 0.011% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 111 13.47 +/- 0.58 0.008% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 111 15.88 +/- 0.63 0.003% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 GLN 30 13.00 +/- 0.72 0.010% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 111 18.11 +/- 0.55 0.001% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 GLN 30 15.02 +/- 0.54 0.004% * 0.0159% (0.16 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 GLN 30 15.44 +/- 0.95 0.003% * 0.0166% (0.17 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 111 18.19 +/- 0.88 0.001% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 GLN 30 15.86 +/- 0.70 0.003% * 0.0178% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 GLN 30 14.15 +/- 0.54 0.006% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 111 22.52 +/- 1.07 0.000% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 LYS+ 111 22.89 +/- 0.57 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 GLN 30 27.18 +/- 0.50 0.000% * 0.1988% (0.20 10.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 111 26.18 +/- 0.48 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLN 30 14.81 +/- 0.51 0.004% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLN 30 18.11 +/- 0.38 0.001% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 GLN 30 20.97 +/- 1.37 0.001% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 GLN 30 19.68 +/- 1.07 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 LYS+ 111 30.06 +/- 0.57 0.000% * 0.0792% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1380 (1.22, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 7.29, residual support = 315.2: * O T HG3 LYS+ 111 - HB2 LYS+ 111 2.98 +/- 0.02 95.300% * 98.4912% (1.00 10.00 7.29 315.20) = 99.999% kept HG LEU 71 - HG3 GLN 30 5.69 +/- 0.83 3.469% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB2 LYS+ 111 8.14 +/- 0.85 0.293% * 0.0370% (0.38 1.00 0.02 26.48) = 0.000% HB3 LEU 71 - HG3 GLN 30 7.85 +/- 0.93 0.423% * 0.0089% (0.09 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 GLN 30 7.39 +/- 0.60 0.480% * 0.0039% (0.04 1.00 0.02 1.87) = 0.000% T HG2 LYS+ 74 - HG3 GLN 30 12.55 +/- 0.62 0.018% * 0.0743% (0.08 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HB2 LYS+ 111 18.11 +/- 0.83 0.002% * 0.3696% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 111 15.17 +/- 0.70 0.006% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% T HG LEU 71 - HB2 LYS+ 111 23.65 +/- 0.70 0.000% * 0.4049% (0.41 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 GLN 30 17.33 +/- 0.46 0.003% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% T HG13 ILE 19 - HB2 LYS+ 111 25.44 +/- 0.59 0.000% * 0.1949% (0.20 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 GLN 30 27.14 +/- 0.53 0.000% * 0.1980% (0.20 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 GLN 30 16.24 +/- 1.19 0.004% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 111 23.05 +/- 0.38 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 111 22.66 +/- 0.62 0.001% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG3 GLN 30 26.40 +/- 1.29 0.000% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1381 (1.69, 2.02, 33.52 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 315.2: * O T HD2 LYS+ 111 - HB2 LYS+ 111 2.34 +/- 0.54 99.250% * 97.6852% (1.00 10.00 6.61 315.20) = 100.000% kept HB2 LEU 73 - HG3 GLN 30 6.61 +/- 0.44 0.631% * 0.0176% (0.18 1.00 0.02 4.02) = 0.000% QD LYS+ 106 - HB2 LYS+ 111 10.79 +/- 1.04 0.035% * 0.0709% (0.73 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB2 LYS+ 111 10.54 +/- 0.66 0.029% * 0.0847% (0.87 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB2 LYS+ 111 10.93 +/- 1.62 0.025% * 0.0958% (0.98 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HB2 LYS+ 111 21.24 +/- 0.90 0.000% * 0.6710% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 111 15.91 +/- 0.53 0.003% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 GLN 30 15.34 +/- 0.62 0.003% * 0.0606% (0.06 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 GLN 30 17.78 +/- 0.99 0.001% * 0.1349% (0.14 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 19.58 +/- 1.04 0.001% * 0.1507% (0.15 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 16.17 +/- 1.31 0.003% * 0.0303% (0.03 10.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HG3 GLN 30 21.65 +/- 1.05 0.000% * 0.1703% (0.17 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB2 LYS+ 111 19.30 +/- 0.59 0.001% * 0.0671% (0.69 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 12.39 +/- 0.79 0.012% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 111 20.77 +/- 0.41 0.000% * 0.0876% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 GLN 30 15.89 +/- 0.67 0.002% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 111 26.96 +/- 0.62 0.000% * 0.3015% (0.31 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 GLN 30 28.81 +/- 0.57 0.000% * 0.1963% (0.20 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 GLN 30 18.46 +/- 0.96 0.001% * 0.0143% (0.15 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 GLN 30 22.24 +/- 0.98 0.000% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 21.88 +/- 0.73 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 GLN 30 23.60 +/- 1.20 0.000% * 0.0176% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.06 A, kept. Peak 1382 (1.64, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 315.2: * O T HD3 LYS+ 111 - HB2 LYS+ 111 3.02 +/- 0.17 94.015% * 98.0752% (1.00 10.00 6.61 315.20) = 99.989% kept T QD LYS+ 33 - HG3 GLN 30 5.70 +/- 1.04 5.873% * 0.1768% (0.18 10.00 0.02 0.02) = 0.011% QB ALA 57 - HB2 LYS+ 111 11.83 +/- 0.57 0.028% * 0.0979% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB2 LYS+ 111 12.30 +/- 0.70 0.022% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 GLN 30 12.44 +/- 0.80 0.022% * 0.0165% (0.17 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 19.58 +/- 1.04 0.001% * 0.2446% (0.25 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 111 16.94 +/- 0.90 0.003% * 0.0880% (0.90 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 LYS+ 111 17.00 +/- 0.67 0.003% * 0.0819% (0.84 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 16.17 +/- 1.31 0.005% * 0.0492% (0.05 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LYS+ 111 26.42 +/- 1.25 0.000% * 0.8796% (0.90 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 12.39 +/- 0.79 0.021% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 GLN 30 16.23 +/- 0.74 0.004% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 GLN 30 29.19 +/- 0.50 0.000% * 0.1971% (0.20 10.00 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 21.88 +/- 0.73 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 GLN 30 23.89 +/- 1.31 0.000% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 GLN 30 22.04 +/- 0.82 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 1 structures by 0.13 A, kept. Peak 1383 (3.06, 2.02, 33.52 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 315.2: * T QE LYS+ 111 - HB2 LYS+ 111 3.30 +/- 0.71 96.630% * 99.6189% (1.00 10.00 6.05 315.20) = 100.000% kept HB2 CYS 21 - HG3 GLN 30 6.57 +/- 0.84 3.331% * 0.0113% (0.11 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HB2 LYS+ 111 14.00 +/- 0.46 0.025% * 0.0942% (0.95 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HG3 GLN 30 15.66 +/- 0.49 0.013% * 0.0189% (0.19 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - HG3 GLN 30 26.02 +/- 0.55 0.001% * 0.2002% (0.20 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - HB2 LYS+ 111 22.82 +/- 0.62 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.80 A violated in 0 structures by 0.00 A, kept. Peak 1384 (4.53, 1.33, 24.92 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 315.2: * O T HA LYS+ 111 - HG2 LYS+ 111 3.55 +/- 0.07 99.900% * 99.9354% (1.00 10.00 7.31 315.20) = 100.000% kept HA PRO 52 - HG2 LYS+ 111 11.40 +/- 0.79 0.100% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.16 A, kept. Peak 1385 (2.02, 1.33, 24.92 ppm): 12 chemical-shift based assignments, quality = 0.996, support = 7.29, residual support = 314.1: * O T HB2 LYS+ 111 - HG2 LYS+ 111 2.76 +/- 0.03 85.730% * 96.9494% (1.00 10.00 7.31 315.20) = 99.648% kept QB GLU- 114 - HG2 LYS+ 111 4.06 +/- 0.76 14.256% * 2.0583% (0.57 1.00 0.75 5.29) = 0.352% HB ILE 119 - HG2 LYS+ 111 11.99 +/- 0.59 0.013% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 LYS+ 111 27.18 +/- 0.50 0.000% * 0.4719% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 LYS+ 111 24.98 +/- 0.77 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 111 26.35 +/- 0.96 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 111 26.58 +/- 1.17 0.000% * 0.0841% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 LYS+ 111 24.37 +/- 0.61 0.000% * 0.0472% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 111 25.65 +/- 1.90 0.000% * 0.0399% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 111 31.00 +/- 0.66 0.000% * 0.0869% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 111 25.63 +/- 0.59 0.000% * 0.0216% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 111 26.93 +/- 0.61 0.000% * 0.0270% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1386 (1.33, 1.33, 24.92 ppm): 1 diagonal assignment: * HG2 LYS+ 111 - HG2 LYS+ 111 (1.00) kept Peak 1387 (1.22, 1.33, 24.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 315.2: * O T HG3 LYS+ 111 - HG2 LYS+ 111 1.75 +/- 0.00 99.997% * 98.1828% (1.00 10.00 6.98 315.20) = 100.000% kept T HG12 ILE 89 - HG2 LYS+ 111 14.09 +/- 0.74 0.000% * 0.9731% (0.99 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG2 LYS+ 111 10.20 +/- 0.70 0.003% * 0.0368% (0.38 1.00 0.02 26.48) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 111 18.26 +/- 0.85 0.000% * 0.3685% (0.38 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG2 LYS+ 111 23.57 +/- 0.55 0.000% * 0.3349% (0.34 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 111 23.91 +/- 0.43 0.000% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 111 24.34 +/- 0.60 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 111 26.20 +/- 0.64 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1388 (1.69, 1.33, 24.92 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.2: * O T HD2 LYS+ 111 - HG2 LYS+ 111 2.88 +/- 0.11 99.768% * 97.1375% (1.00 10.00 6.21 315.20) = 99.999% kept T QD LYS+ 106 - HG2 LYS+ 111 10.48 +/- 0.97 0.050% * 0.7054% (0.73 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 111 9.66 +/- 1.63 0.108% * 0.0952% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 111 10.08 +/- 0.88 0.068% * 0.0843% (0.87 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 111 20.24 +/- 0.58 0.001% * 0.6672% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 111 21.35 +/- 1.01 0.001% * 0.6672% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 111 18.10 +/- 0.71 0.002% * 0.0871% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 21.05 +/- 0.98 0.001% * 0.1499% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 111 21.06 +/- 0.46 0.001% * 0.0871% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 111 27.75 +/- 0.65 0.000% * 0.2998% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 21.10 +/- 0.81 0.001% * 0.0192% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.08 A, kept. Peak 1389 (1.64, 1.33, 24.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.2: * O T HD3 LYS+ 111 - HG2 LYS+ 111 2.29 +/- 0.04 99.993% * 97.8296% (1.00 10.00 6.21 315.20) = 100.000% kept T HD2 LYS+ 74 - HG2 LYS+ 111 17.34 +/- 0.72 0.001% * 0.8171% (0.84 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 111 12.50 +/- 0.54 0.004% * 0.0976% (1.00 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 111 13.94 +/- 0.58 0.002% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 21.05 +/- 0.98 0.000% * 0.2439% (0.25 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 111 27.08 +/- 1.17 0.000% * 0.8774% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 111 19.17 +/- 0.95 0.000% * 0.0877% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 21.10 +/- 0.81 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 1390 (3.06, 1.33, 24.92 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 315.2: * O T QE LYS+ 111 - HG2 LYS+ 111 3.03 +/- 0.16 99.985% * 99.8490% (1.00 10.00 5.62 315.20) = 100.000% kept HB2 PHE 45 - HG2 LYS+ 111 13.41 +/- 0.65 0.014% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HG2 LYS+ 111 22.82 +/- 0.69 0.001% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1391 (4.53, 1.22, 24.92 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 315.2: * O T HA LYS+ 111 - HG3 LYS+ 111 2.29 +/- 0.13 99.979% * 99.8218% (1.00 10.00 7.31 315.20) = 100.000% kept HA PRO 52 - HG3 LYS+ 111 9.89 +/- 0.90 0.017% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - HG2 LYS+ 74 16.94 +/- 0.81 0.001% * 0.1067% (0.11 10.00 0.02 0.02) = 0.000% HA PRO 52 - HG2 LYS+ 74 13.41 +/- 0.66 0.003% * 0.0069% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1392 (2.02, 1.22, 24.92 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 7.29, residual support = 315.2: * O T HB2 LYS+ 111 - HG3 LYS+ 111 2.98 +/- 0.02 91.827% * 98.2440% (1.00 10.00 7.29 315.20) = 99.995% kept QB GLU- 114 - HG3 LYS+ 111 4.92 +/- 0.84 7.882% * 0.0556% (0.57 1.00 0.02 5.29) = 0.005% T HB ILE 19 - HG2 LYS+ 74 8.75 +/- 0.47 0.159% * 0.0511% (0.05 10.00 0.02 8.47) = 0.000% T HG3 GLN 30 - HG2 LYS+ 74 12.55 +/- 0.62 0.018% * 0.0511% (0.05 10.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 LYS+ 111 11.94 +/- 0.69 0.024% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 LYS+ 74 10.84 +/- 0.83 0.045% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 LYS+ 74 18.11 +/- 0.83 0.002% * 0.1050% (0.11 10.00 0.02 0.02) = 0.000% T HB ILE 19 - HG3 LYS+ 111 24.04 +/- 0.63 0.000% * 0.4782% (0.49 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 LYS+ 111 27.14 +/- 0.53 0.000% * 0.4782% (0.49 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 74 14.75 +/- 0.64 0.007% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 74 12.40 +/- 0.70 0.019% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 LYS+ 111 24.29 +/- 0.80 0.000% * 0.0974% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 74 16.61 +/- 0.53 0.003% * 0.0094% (0.10 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 LYS+ 74 15.96 +/- 0.86 0.004% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG3 LYS+ 111 26.09 +/- 0.96 0.000% * 0.0974% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 74 18.52 +/- 1.82 0.002% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 LYS+ 111 26.36 +/- 1.14 0.000% * 0.0852% (0.87 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 LYS+ 111 25.44 +/- 1.87 0.000% * 0.0404% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 LYS+ 74 15.69 +/- 0.95 0.005% * 0.0023% (0.02 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 74 18.86 +/- 1.12 0.002% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 LYS+ 111 31.06 +/- 0.65 0.000% * 0.0881% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 LYS+ 111 25.70 +/- 0.60 0.000% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 LYS+ 111 27.71 +/- 0.65 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 74 22.22 +/- 1.25 0.001% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1393 (1.33, 1.22, 24.92 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 6.98, residual support = 315.2: * O T HG2 LYS+ 111 - HG3 LYS+ 111 1.75 +/- 0.00 96.871% * 98.9181% (1.00 10.00 6.98 315.20) = 100.000% kept HB3 ASP- 44 - HG2 LYS+ 74 4.67 +/- 1.27 3.065% * 0.0077% (0.08 1.00 0.02 5.08) = 0.000% HB3 PRO 93 - HG3 LYS+ 111 8.93 +/- 0.78 0.007% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG2 LYS+ 74 6.83 +/- 0.76 0.036% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG2 LYS+ 74 9.42 +/- 1.21 0.005% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 111 13.03 +/- 0.83 0.001% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 74 8.94 +/- 1.12 0.007% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 111 14.85 +/- 1.21 0.000% * 0.0718% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG2 LYS+ 74 11.11 +/- 0.95 0.002% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 74 9.60 +/- 0.74 0.004% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 111 16.12 +/- 0.88 0.000% * 0.0826% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 111 12.29 +/- 0.65 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 111 14.92 +/- 0.81 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG2 LYS+ 74 18.26 +/- 0.85 0.000% * 0.1057% (0.11 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HG2 LYS+ 74 20.63 +/- 0.96 0.000% * 0.0948% (0.10 10.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 111 19.08 +/- 0.89 0.000% * 0.0443% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 111 21.73 +/- 1.16 0.000% * 0.0913% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 111 20.11 +/- 0.98 0.000% * 0.0560% (0.57 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 LYS+ 74 15.98 +/- 0.81 0.000% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG2 LYS+ 74 14.36 +/- 0.74 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 74 14.52 +/- 1.24 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG2 LYS+ 74 23.97 +/- 0.77 0.000% * 0.0847% (0.09 10.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 LYS+ 111 24.53 +/- 0.61 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 111 26.67 +/- 0.45 0.000% * 0.0980% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 LYS+ 111 31.48 +/- 0.60 0.000% * 0.0792% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 74 21.03 +/- 0.86 0.000% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1394 (1.22, 1.22, 24.92 ppm): 2 diagonal assignments: * HG3 LYS+ 111 - HG3 LYS+ 111 (1.00) kept HG2 LYS+ 74 - HG2 LYS+ 74 (0.04) kept Peak 1395 (1.69, 1.22, 24.92 ppm): 22 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 315.2: * O T HD2 LYS+ 111 - HG3 LYS+ 111 2.75 +/- 0.19 99.061% * 96.7411% (1.00 10.00 5.40 315.20) = 100.000% kept T QD LYS+ 106 - HG3 LYS+ 111 11.57 +/- 0.89 0.021% * 0.7025% (0.73 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 111 9.06 +/- 1.59 0.140% * 0.0948% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 111 9.00 +/- 0.89 0.107% * 0.0839% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 74 6.63 +/- 0.35 0.543% * 0.0093% (0.10 1.00 0.02 40.72) = 0.000% HG3 PRO 93 - HG2 LYS+ 74 10.16 +/- 1.18 0.054% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG3 LYS+ 111 20.94 +/- 0.65 0.001% * 0.6645% (0.69 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 74 15.37 +/- 0.85 0.004% * 0.0751% (0.08 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 111 22.40 +/- 0.93 0.000% * 0.6645% (0.69 10.00 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 74 11.74 +/- 1.19 0.024% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 12.91 +/- 1.24 0.010% * 0.0160% (0.02 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 111 18.28 +/- 0.85 0.001% * 0.0868% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.33 +/- 1.04 0.001% * 0.1493% (0.15 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 74 19.67 +/- 0.73 0.001% * 0.1034% (0.11 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 74 19.01 +/- 0.80 0.001% * 0.0710% (0.07 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 11.02 +/- 0.81 0.029% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 111 20.90 +/- 0.44 0.001% * 0.0868% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 74 21.27 +/- 0.98 0.000% * 0.0710% (0.07 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 28.37 +/- 0.64 0.000% * 0.2986% (0.31 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 22.72 +/- 0.65 0.000% * 0.0319% (0.03 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.26 +/- 0.81 0.000% * 0.0191% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 74 21.02 +/- 1.08 0.001% * 0.0093% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1396 (1.64, 1.22, 24.92 ppm): 16 chemical-shift based assignments, quality = 0.903, support = 5.31, residual support = 300.6: * O T HD3 LYS+ 111 - HG3 LYS+ 111 2.92 +/- 0.09 42.699% * 89.7666% (1.00 10.00 5.40 315.20) = 89.356% kept O T HD2 LYS+ 74 - HG2 LYS+ 74 2.78 +/- 0.19 56.976% * 8.0133% (0.09 10.00 4.54 178.27) = 10.644% kept QB ALA 57 - HG2 LYS+ 74 6.99 +/- 0.77 0.280% * 0.0096% (0.11 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 111 11.48 +/- 0.56 0.012% * 0.0896% (1.00 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 16.75 +/- 0.70 0.001% * 0.7498% (0.84 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 15.59 +/- 1.15 0.002% * 0.0860% (0.10 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 12.91 +/- 1.24 0.007% * 0.0239% (0.03 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.33 +/- 1.04 0.000% * 0.2238% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 14.62 +/- 0.63 0.003% * 0.0250% (0.28 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 27.16 +/- 1.22 0.000% * 0.8051% (0.90 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 19.29 +/- 1.03 0.001% * 0.0805% (0.90 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 20.23 +/- 0.82 0.000% * 0.0959% (0.11 10.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 11.02 +/- 0.81 0.017% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.26 +/- 0.81 0.000% * 0.0178% (0.20 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 21.53 +/- 1.26 0.000% * 0.0086% (0.10 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 19.14 +/- 0.96 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1397 (3.06, 1.22, 24.92 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 315.2: * O T QE LYS+ 111 - HG3 LYS+ 111 2.15 +/- 0.36 99.742% * 99.7265% (1.00 10.00 5.44 315.20) = 100.000% kept HB2 PHE 45 - HG2 LYS+ 74 7.10 +/- 0.78 0.121% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HG2 LYS+ 74 7.05 +/- 0.44 0.133% * 0.0060% (0.06 1.00 0.02 8.55) = 0.000% HB2 PHE 45 - HG3 LYS+ 111 13.24 +/- 0.66 0.004% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - HG2 LYS+ 74 17.35 +/- 0.81 0.001% * 0.1066% (0.11 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - HG3 LYS+ 111 22.61 +/- 0.69 0.000% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1398 (4.53, 1.69, 29.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.2: * T HA LYS+ 111 - HD2 LYS+ 111 3.06 +/- 0.29 99.949% * 99.4172% (1.00 10.00 6.21 315.20) = 100.000% kept HA PRO 52 - HD2 LYS+ 111 11.72 +/- 0.74 0.044% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 18.74 +/- 1.03 0.002% * 0.1523% (0.15 10.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 102 22.68 +/- 0.78 0.001% * 0.2599% (0.26 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 18.10 +/- 1.23 0.003% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 38 27.96 +/- 0.52 0.000% * 0.0748% (0.08 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 102 26.99 +/- 0.78 0.000% * 0.0168% (0.17 1.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 38 31.24 +/- 0.57 0.000% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 1399 (2.02, 1.69, 29.56 ppm): 48 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 315.2: * O T HB2 LYS+ 111 - HD2 LYS+ 111 2.34 +/- 0.54 91.329% * 97.9440% (1.00 10.00 6.61 315.20) = 99.998% kept QB GLU- 114 - HD2 LYS+ 111 4.66 +/- 0.83 2.429% * 0.0555% (0.57 1.00 0.02 5.29) = 0.002% HB2 GLN 17 - QD LYS+ 65 6.06 +/- 1.58 2.336% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 38 5.00 +/- 1.09 3.035% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 102 7.20 +/- 1.81 0.449% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 65 8.40 +/- 1.53 0.148% * 0.0130% (0.13 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 65 8.24 +/- 1.37 0.150% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 9.35 +/- 1.27 0.060% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD2 LYS+ 111 11.92 +/- 0.70 0.007% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 11.53 +/- 1.25 0.020% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 16.17 +/- 1.31 0.002% * 0.0730% (0.07 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 102 17.78 +/- 0.99 0.001% * 0.1246% (0.13 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 102 21.24 +/- 0.90 0.000% * 0.2561% (0.26 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 19.58 +/- 1.04 0.001% * 0.1500% (0.15 10.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 38 15.34 +/- 0.62 0.002% * 0.0359% (0.04 10.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 38 14.11 +/- 1.66 0.006% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 102 16.25 +/- 0.93 0.002% * 0.0145% (0.15 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 LYS+ 111 28.81 +/- 0.57 0.000% * 0.4767% (0.49 10.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 12.75 +/- 0.78 0.006% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 102 19.57 +/- 1.57 0.001% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 38 15.61 +/- 1.03 0.002% * 0.0064% (0.07 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 102 15.81 +/- 0.95 0.002% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 17.27 +/- 1.09 0.001% * 0.0085% (0.09 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HD2 LYS+ 111 25.61 +/- 0.82 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 102 20.66 +/- 1.36 0.000% * 0.0230% (0.23 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 15.79 +/- 0.93 0.002% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 38 13.72 +/- 0.67 0.004% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 102 21.08 +/- 1.35 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HD2 LYS+ 111 27.08 +/- 1.02 0.000% * 0.0971% (0.99 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 102 19.73 +/- 0.92 0.000% * 0.0125% (0.13 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 LYS+ 111 26.84 +/- 1.63 0.000% * 0.0850% (0.87 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 38 26.96 +/- 0.62 0.000% * 0.0737% (0.08 10.00 0.02 0.02) = 0.000% HB ILE 19 - HD2 LYS+ 111 25.67 +/- 0.64 0.000% * 0.0477% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 38 16.10 +/- 1.12 0.001% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 102 18.30 +/- 0.65 0.001% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 102 23.96 +/- 0.80 0.000% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 38 17.56 +/- 0.60 0.001% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 102 21.10 +/- 1.99 0.000% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HD2 LYS+ 111 25.79 +/- 2.31 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 38 20.84 +/- 1.00 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 23.74 +/- 1.07 0.000% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 38 20.77 +/- 0.74 0.000% * 0.0066% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HD2 LYS+ 111 33.12 +/- 0.50 0.000% * 0.0878% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 LYS+ 111 27.27 +/- 0.60 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 21.78 +/- 1.35 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 LYS+ 111 28.48 +/- 0.82 0.000% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 38 21.57 +/- 0.81 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 38 20.51 +/- 0.68 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.08 A, kept. Peak 1400 (1.33, 1.69, 29.56 ppm): 52 chemical-shift based assignments, quality = 0.848, support = 6.13, residual support = 298.0: * O T HG2 LYS+ 111 - HD2 LYS+ 111 2.88 +/- 0.11 23.709% * 90.8110% (1.00 10.00 6.21 315.20) = 83.826% kept O T HG2 LYS+ 38 - QD LYS+ 38 2.35 +/- 0.15 75.901% * 5.4729% (0.06 10.00 5.75 208.56) = 16.173% kept T HG2 LYS+ 99 - QD LYS+ 102 7.96 +/- 1.36 0.081% * 0.2129% (0.23 10.00 0.02 1.24) = 0.001% T HG2 LYS+ 99 - QD LYS+ 38 6.68 +/- 0.63 0.170% * 0.0613% (0.07 10.00 0.02 0.02) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 11.10 +/- 0.67 0.007% * 0.2803% (0.31 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 102 11.49 +/- 1.51 0.008% * 0.1901% (0.21 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.39 +/- 0.52 0.041% * 0.0116% (0.13 1.00 0.02 1.45) = 0.000% HG LEU 98 - QD LYS+ 102 8.55 +/- 0.86 0.043% * 0.0106% (0.12 1.00 0.02 1.29) = 0.000% HB2 LEU 31 - QD LYS+ 102 12.16 +/- 1.14 0.005% * 0.0235% (0.26 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 14.52 +/- 0.80 0.001% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 16.94 +/- 0.93 0.001% * 0.0759% (0.84 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 16.64 +/- 1.34 0.001% * 0.0659% (0.73 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 25.08 +/- 0.74 0.000% * 0.8144% (0.90 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.23 +/- 0.67 0.004% * 0.0101% (0.11 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 19.17 +/- 0.81 0.000% * 0.1248% (0.14 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 102 21.35 +/- 1.01 0.000% * 0.2374% (0.26 10.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 102 12.97 +/- 1.05 0.003% * 0.0106% (0.12 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 38 12.14 +/- 0.41 0.004% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 14.30 +/- 0.61 0.002% * 0.0140% (0.15 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 21.05 +/- 0.98 0.000% * 0.1391% (0.15 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.53 +/- 0.94 0.002% * 0.0079% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 16.84 +/- 0.72 0.001% * 0.0310% (0.34 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 21.74 +/- 0.93 0.000% * 0.1114% (0.12 10.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 15.83 +/- 1.66 0.001% * 0.0134% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 19.64 +/- 0.70 0.000% * 0.0514% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 13.03 +/- 0.96 0.003% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 13.81 +/- 1.57 0.002% * 0.0039% (0.04 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 32.27 +/- 0.76 0.000% * 0.7272% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 20.29 +/- 0.93 0.000% * 0.0407% (0.45 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 15.74 +/- 1.00 0.001% * 0.0081% (0.09 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 102 18.28 +/- 0.55 0.000% * 0.0198% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 102 18.29 +/- 0.62 0.000% * 0.0172% (0.19 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 23.96 +/- 1.07 0.000% * 0.0838% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 102 19.41 +/- 1.26 0.000% * 0.0219% (0.24 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 15.70 +/- 0.86 0.001% * 0.0043% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.39 +/- 1.12 0.000% * 0.0138% (0.15 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 20.47 +/- 0.96 0.000% * 0.0128% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 28.23 +/- 0.43 0.000% * 0.0900% (0.99 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.58 +/- 1.02 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 18.19 +/- 0.59 0.000% * 0.0057% (0.06 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 27.75 +/- 0.65 0.000% * 0.0683% (0.08 10.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.20 +/- 0.59 0.001% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 102 17.79 +/- 0.78 0.000% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 18.80 +/- 0.67 0.000% * 0.0047% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 21.12 +/- 0.95 0.000% * 0.0073% (0.08 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 20.31 +/- 0.49 0.000% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 21.31 +/- 0.55 0.000% * 0.0062% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 20.10 +/- 0.74 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 22.69 +/- 0.44 0.000% * 0.0063% (0.07 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 38 20.50 +/- 0.40 0.000% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 21.75 +/- 0.38 0.000% * 0.0011% (0.01 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 38 25.34 +/- 0.78 0.000% * 0.0021% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 1401 (1.22, 1.69, 29.56 ppm): 32 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 315.2: * O T HG3 LYS+ 111 - HD2 LYS+ 111 2.75 +/- 0.19 98.917% * 98.1177% (1.00 10.00 5.40 315.20) = 99.999% kept T HG3 LYS+ 99 - QD LYS+ 102 7.97 +/- 1.37 0.353% * 0.0875% (0.09 10.00 0.02 1.24) = 0.000% T HG3 LYS+ 99 - QD LYS+ 38 7.05 +/- 0.68 0.453% * 0.0252% (0.03 10.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HD2 LYS+ 111 8.85 +/- 0.96 0.129% * 0.0368% (0.38 1.00 0.02 26.48) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 12.91 +/- 1.24 0.010% * 0.0564% (0.06 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 19.67 +/- 0.73 0.001% * 0.3682% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 111 16.60 +/- 0.70 0.002% * 0.0972% (0.99 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 10.64 +/- 1.53 0.044% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 102 15.13 +/- 1.05 0.004% * 0.0254% (0.26 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 20.33 +/- 1.04 0.001% * 0.1503% (0.15 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 38 10.72 +/- 0.64 0.032% * 0.0033% (0.03 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 102 22.40 +/- 0.93 0.000% * 0.2565% (0.26 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 102 13.94 +/- 0.91 0.007% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 24.84 +/- 0.80 0.000% * 0.3347% (0.34 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 19.22 +/- 1.41 0.001% * 0.0513% (0.05 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 102 14.87 +/- 1.11 0.005% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 12.13 +/- 1.10 0.016% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 13.73 +/- 0.92 0.007% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 102 21.27 +/- 0.98 0.000% * 0.0963% (0.10 10.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 14.00 +/- 1.21 0.007% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 14.59 +/- 1.39 0.006% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 22.72 +/- 0.65 0.000% * 0.0277% (0.03 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - HD2 LYS+ 111 25.24 +/- 0.59 0.000% * 0.0440% (0.45 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 21.37 +/- 0.64 0.000% * 0.0149% (0.15 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 28.37 +/- 0.64 0.000% * 0.0738% (0.08 10.00 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 25.78 +/- 0.82 0.000% * 0.0403% (0.41 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 21.86 +/- 0.51 0.000% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 102 21.91 +/- 0.94 0.000% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 27.32 +/- 0.52 0.000% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 102 24.68 +/- 1.38 0.000% * 0.0096% (0.10 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 18.84 +/- 0.81 0.001% * 0.0015% (0.01 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 38 27.65 +/- 1.59 0.000% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.18 A, kept. Peak 1402 (1.69, 1.69, 29.56 ppm): 4 diagonal assignments: * HD2 LYS+ 111 - HD2 LYS+ 111 (1.00) kept QD LYS+ 102 - QD LYS+ 102 (0.18) kept QD LYS+ 65 - QD LYS+ 65 (0.02) kept QD LYS+ 38 - QD LYS+ 38 (0.02) kept Peak 1403 (1.64, 1.69, 29.56 ppm): 1 diagonal assignment: QD LYS+ 65 - QD LYS+ 65 (0.04) kept Reference assignment not found: HD3 LYS+ 111 - HD2 LYS+ 111 Peak 1404 (3.06, 1.69, 29.56 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 315.2: * O T QE LYS+ 111 - HD2 LYS+ 111 2.24 +/- 0.10 99.996% * 99.2899% (1.00 10.00 4.97 315.20) = 100.000% kept HB2 PHE 45 - HD2 LYS+ 111 15.46 +/- 0.50 0.001% * 0.0939% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 18.83 +/- 1.13 0.000% * 0.1521% (0.15 10.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 102 21.39 +/- 1.06 0.000% * 0.2596% (0.26 10.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 102 18.24 +/- 0.79 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 15.71 +/- 1.17 0.001% * 0.0086% (0.09 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 17.24 +/- 0.61 0.001% * 0.0144% (0.14 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 102 18.81 +/- 1.07 0.000% * 0.0147% (0.15 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HD2 LYS+ 111 24.59 +/- 0.61 0.000% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 38 26.63 +/- 0.51 0.000% * 0.0747% (0.08 10.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 38 19.35 +/- 0.44 0.000% * 0.0042% (0.04 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 38 22.76 +/- 0.38 0.000% * 0.0071% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1405 (4.53, 1.64, 29.56 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.2: * T HA LYS+ 111 - HD3 LYS+ 111 4.14 +/- 0.05 99.825% * 98.7339% (1.00 10.00 6.21 315.20) = 100.000% kept HA PRO 52 - HD3 LYS+ 111 12.48 +/- 0.73 0.144% * 0.0639% (0.65 1.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 18.74 +/- 1.03 0.012% * 0.2444% (0.25 10.00 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 33 26.49 +/- 1.27 0.002% * 0.8848% (0.90 10.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 18.10 +/- 1.23 0.016% * 0.0158% (0.16 1.00 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 33 26.60 +/- 1.30 0.001% * 0.0572% (0.58 1.00 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1406 (2.02, 1.64, 29.56 ppm): 36 chemical-shift based assignments, quality = 1.0, support = 6.61, residual support = 315.1: * O T HB2 LYS+ 111 - HD3 LYS+ 111 3.02 +/- 0.17 77.070% * 96.6565% (1.00 10.00 6.61 315.20) = 99.963% kept T HG3 GLN 30 - QD LYS+ 33 5.70 +/- 1.04 4.672% * 0.4216% (0.44 10.00 0.02 0.02) = 0.026% QB GLU- 114 - HD3 LYS+ 111 4.70 +/- 0.78 8.027% * 0.0547% (0.57 1.00 0.02 5.29) = 0.006% QB GLU- 15 - QD LYS+ 33 6.96 +/- 1.45 1.991% * 0.0858% (0.89 1.00 0.02 0.02) = 0.002% HB2 GLN 17 - QD LYS+ 65 6.06 +/- 1.58 3.349% * 0.0237% (0.25 1.00 0.02 0.02) = 0.001% HB2 GLN 30 - QD LYS+ 33 5.57 +/- 0.89 3.726% * 0.0193% (0.20 1.00 0.02 0.02) = 0.001% HB ILE 19 - QD LYS+ 33 8.40 +/- 1.22 0.256% * 0.0422% (0.44 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 65 8.40 +/- 1.53 0.297% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 65 8.24 +/- 1.37 0.310% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 9.35 +/- 1.27 0.121% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 33 12.57 +/- 1.95 0.024% * 0.0751% (0.78 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 33 12.62 +/- 1.53 0.021% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 33 12.55 +/- 1.43 0.019% * 0.0858% (0.89 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 33 11.68 +/- 1.34 0.032% * 0.0241% (0.25 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 16.17 +/- 1.31 0.004% * 0.1165% (0.12 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 33 13.87 +/- 1.79 0.011% * 0.0356% (0.37 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 11.53 +/- 1.25 0.029% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HB ILE 119 - HD3 LYS+ 111 12.76 +/- 0.55 0.014% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 19.58 +/- 1.04 0.001% * 0.2393% (0.25 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 33 26.42 +/- 1.25 0.000% * 0.8662% (0.90 10.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 12.75 +/- 0.78 0.016% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 LYS+ 111 29.19 +/- 0.50 0.000% * 0.4705% (0.49 10.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 17.27 +/- 1.09 0.003% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 33 21.90 +/- 1.32 0.001% * 0.0490% (0.51 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 15.79 +/- 0.93 0.004% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 33 20.11 +/- 1.76 0.001% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 LYS+ 111 26.54 +/- 0.77 0.000% * 0.0958% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HD3 LYS+ 111 27.77 +/- 0.92 0.000% * 0.0958% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 LYS+ 111 27.73 +/- 1.37 0.000% * 0.0838% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - HD3 LYS+ 111 26.28 +/- 0.64 0.000% * 0.0470% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HD3 LYS+ 111 26.70 +/- 2.03 0.000% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 23.74 +/- 1.07 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 21.78 +/- 1.35 0.001% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 LYS+ 111 33.20 +/- 0.62 0.000% * 0.0867% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 LYS+ 111 28.47 +/- 0.64 0.000% * 0.0269% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 LYS+ 111 27.62 +/- 0.57 0.000% * 0.0215% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1407 (1.33, 1.64, 29.56 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 315.2: * O T HG2 LYS+ 111 - HD3 LYS+ 111 2.29 +/- 0.04 99.851% * 96.9774% (1.00 10.00 6.21 315.20) = 100.000% kept HB2 LEU 31 - QD LYS+ 33 8.29 +/- 0.44 0.048% * 0.0861% (0.89 1.00 0.02 0.56) = 0.000% HG2 LYS+ 38 - QD LYS+ 33 9.80 +/- 0.45 0.017% * 0.0696% (0.72 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.39 +/- 0.52 0.046% * 0.0201% (0.21 1.00 0.02 1.45) = 0.000% HG2 LYS+ 99 - QD LYS+ 33 12.50 +/- 0.80 0.004% * 0.0779% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 11.63 +/- 0.71 0.007% * 0.0299% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 13.20 +/- 1.11 0.003% * 0.0390% (0.40 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 33 14.94 +/- 1.82 0.002% * 0.0726% (0.75 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 33 15.04 +/- 1.40 0.002% * 0.0631% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 88 - HD3 LYS+ 111 13.90 +/- 0.87 0.002% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 12.23 +/- 0.67 0.005% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 33 16.03 +/- 0.87 0.001% * 0.0802% (0.83 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 19.17 +/- 0.81 0.000% * 0.2153% (0.22 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD3 LYS+ 111 17.20 +/- 1.24 0.001% * 0.0704% (0.73 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 21.05 +/- 0.98 0.000% * 0.2401% (0.25 10.00 0.02 0.02) = 0.000% HB2 LEU 63 - HD3 LYS+ 111 17.79 +/- 0.84 0.000% * 0.0810% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 33 17.11 +/- 1.93 0.001% * 0.0492% (0.51 1.00 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.53 +/- 0.94 0.003% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 33 27.08 +/- 1.17 0.000% * 0.8690% (0.90 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 21.74 +/- 0.93 0.000% * 0.1922% (0.20 10.00 0.02 0.02) = 0.000% QG2 THR 77 - HD3 LYS+ 111 14.38 +/- 0.60 0.002% * 0.0150% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 16.64 +/- 0.78 0.001% * 0.0331% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 16.66 +/- 0.65 0.001% * 0.0296% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD3 LYS+ 111 20.16 +/- 0.88 0.000% * 0.0549% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 33 19.22 +/- 0.50 0.000% * 0.0390% (0.40 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 20.22 +/- 0.91 0.000% * 0.0435% (0.45 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 33 17.25 +/- 0.87 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 15.70 +/- 0.86 0.001% * 0.0074% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HD3 LYS+ 111 24.01 +/- 1.15 0.000% * 0.0895% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.39 +/- 1.12 0.000% * 0.0238% (0.25 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HD3 LYS+ 111 25.17 +/- 0.57 0.000% * 0.0870% (0.90 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 20.47 +/- 0.96 0.000% * 0.0222% (0.23 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 21.29 +/- 1.38 0.000% * 0.0268% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.58 +/- 1.02 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.20 +/- 0.59 0.001% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 18.80 +/- 0.67 0.000% * 0.0082% (0.08 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HD3 LYS+ 111 28.26 +/- 0.47 0.000% * 0.0961% (0.99 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 21.31 +/- 0.55 0.000% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HD3 LYS+ 111 32.41 +/- 0.58 0.000% * 0.0777% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 1408 (1.22, 1.64, 29.56 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 315.2: * O T HG3 LYS+ 111 - HD3 LYS+ 111 2.92 +/- 0.09 93.076% * 97.4498% (1.00 10.00 5.40 315.20) = 99.997% kept HG LEU 71 - QD LYS+ 33 5.60 +/- 1.39 4.591% * 0.0359% (0.37 1.00 0.02 0.02) = 0.002% HB3 LEU 71 - QD LYS+ 33 6.26 +/- 1.41 2.001% * 0.0392% (0.40 1.00 0.02 0.02) = 0.001% HG13 ILE 19 - QD LYS+ 33 9.04 +/- 1.29 0.146% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HD3 LYS+ 111 10.26 +/- 0.62 0.054% * 0.0366% (0.38 1.00 0.02 26.48) = 0.000% T HG2 LYS+ 74 - QD LYS+ 33 15.59 +/- 1.15 0.004% * 0.3277% (0.34 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 12.91 +/- 1.24 0.015% * 0.0905% (0.09 10.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QD LYS+ 33 12.91 +/- 1.17 0.015% * 0.0298% (0.31 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD3 LYS+ 111 20.23 +/- 0.82 0.001% * 0.3657% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 111 16.25 +/- 0.73 0.003% * 0.0966% (0.99 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 10.64 +/- 1.53 0.062% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 20.33 +/- 1.04 0.001% * 0.2412% (0.25 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 33 27.16 +/- 1.22 0.000% * 0.8733% (0.90 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 19.22 +/- 1.41 0.001% * 0.0823% (0.08 10.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 13.73 +/- 0.92 0.010% * 0.0108% (0.11 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 33 19.37 +/- 0.69 0.001% * 0.0866% (0.89 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 14.00 +/- 1.21 0.009% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 14.59 +/- 1.39 0.008% * 0.0091% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 21.37 +/- 0.64 0.001% * 0.0239% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 111 25.65 +/- 0.41 0.000% * 0.0437% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HD3 LYS+ 111 24.93 +/- 0.58 0.000% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 33 25.63 +/- 2.02 0.000% * 0.0328% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 71 - HD3 LYS+ 111 26.19 +/- 0.64 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HD3 LYS+ 111 28.03 +/- 0.65 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.09 A, kept. Peak 1409 (1.69, 1.64, 29.56 ppm): 1 diagonal assignment: QD LYS+ 65 - QD LYS+ 65 (0.04) kept Reference assignment not found: HD2 LYS+ 111 - HD3 LYS+ 111 Peak 1410 (1.64, 1.64, 29.56 ppm): 3 diagonal assignments: * HD3 LYS+ 111 - HD3 LYS+ 111 (1.00) kept QD LYS+ 33 - QD LYS+ 33 (0.80) kept QD LYS+ 65 - QD LYS+ 65 (0.06) kept Peak 1411 (3.06, 1.64, 29.56 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 315.2: * O T QE LYS+ 111 - HD3 LYS+ 111 2.53 +/- 0.09 99.975% * 98.5534% (1.00 10.00 4.97 315.20) = 100.000% kept HB2 CYS 21 - QD LYS+ 33 11.15 +/- 0.97 0.018% * 0.0500% (0.51 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - HD3 LYS+ 111 15.61 +/- 0.57 0.002% * 0.0932% (0.95 1.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 18.83 +/- 1.13 0.001% * 0.2440% (0.25 10.00 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 33 25.72 +/- 1.19 0.000% * 0.8831% (0.90 10.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 33 18.26 +/- 1.00 0.001% * 0.0835% (0.85 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 15.71 +/- 1.17 0.002% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 17.24 +/- 0.61 0.001% * 0.0231% (0.23 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HD3 LYS+ 111 24.94 +/- 0.68 0.000% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 1412 (4.53, 3.06, 42.92 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 315.2: * T HA LYS+ 111 - QE LYS+ 111 2.79 +/- 0.37 99.901% * 99.9354% (1.00 10.00 5.62 315.20) = 100.000% kept HA PRO 52 - QE LYS+ 111 9.48 +/- 1.01 0.099% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.01 A, kept. Peak 1413 (2.02, 3.06, 42.92 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 315.2: * T HB2 LYS+ 111 - QE LYS+ 111 3.30 +/- 0.71 92.685% * 98.9314% (1.00 10.00 6.05 315.20) = 99.996% kept QB GLU- 114 - QE LYS+ 111 5.25 +/- 0.92 7.237% * 0.0560% (0.57 1.00 0.02 5.29) = 0.004% HB ILE 119 - QE LYS+ 111 11.40 +/- 0.89 0.071% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - QE LYS+ 111 26.02 +/- 0.55 0.001% * 0.4816% (0.49 10.00 0.02 0.02) = 0.000% HB2 GLN 17 - QE LYS+ 111 22.89 +/- 0.79 0.001% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QE LYS+ 111 24.46 +/- 0.82 0.001% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QE LYS+ 111 24.53 +/- 1.16 0.001% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - QE LYS+ 111 23.08 +/- 0.68 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QE LYS+ 111 23.61 +/- 1.66 0.001% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QE LYS+ 111 29.67 +/- 0.61 0.000% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QE LYS+ 111 24.74 +/- 0.63 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QE LYS+ 111 26.32 +/- 0.74 0.001% * 0.0275% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.15 A, kept. Peak 1414 (1.33, 3.06, 42.92 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 315.2: * O T HG2 LYS+ 111 - QE LYS+ 111 3.03 +/- 0.16 99.822% * 99.2615% (1.00 10.00 5.62 315.20) = 100.000% kept HB3 PRO 93 - QE LYS+ 111 9.64 +/- 0.64 0.112% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 88 - QE LYS+ 111 13.15 +/- 0.85 0.016% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - QE LYS+ 111 14.98 +/- 1.09 0.008% * 0.0721% (0.73 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - QE LYS+ 111 15.57 +/- 0.85 0.006% * 0.0829% (0.84 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QE LYS+ 111 12.45 +/- 0.61 0.022% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 111 14.93 +/- 0.72 0.007% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 111 18.31 +/- 1.18 0.003% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 111 18.85 +/- 0.88 0.002% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - QE LYS+ 111 21.33 +/- 1.09 0.001% * 0.0916% (0.92 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QE LYS+ 111 23.35 +/- 0.84 0.001% * 0.0890% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QE LYS+ 111 25.70 +/- 0.65 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QE LYS+ 111 29.65 +/- 0.68 0.000% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.04 A, kept. Peak 1415 (1.22, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 315.2: * O T HG3 LYS+ 111 - QE LYS+ 111 2.15 +/- 0.36 99.930% * 99.3524% (1.00 10.00 5.44 315.20) = 100.000% kept HD2 LYS+ 112 - QE LYS+ 111 7.91 +/- 0.55 0.068% * 0.0373% (0.38 1.00 0.02 26.48) = 0.000% T HG2 LYS+ 74 - QE LYS+ 111 17.35 +/- 0.81 0.001% * 0.3729% (0.38 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - QE LYS+ 111 15.01 +/- 0.69 0.002% * 0.0985% (0.99 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QE LYS+ 111 23.09 +/- 0.51 0.000% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 111 23.14 +/- 0.70 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 111 23.48 +/- 0.59 0.000% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 111 24.49 +/- 0.72 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.02 A, kept. Peak 1416 (1.69, 3.06, 42.92 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 315.2: * O T HD2 LYS+ 111 - QE LYS+ 111 2.24 +/- 0.10 99.947% * 98.3525% (1.00 10.00 4.97 315.20) = 100.000% kept HB3 MET 92 - QE LYS+ 111 9.70 +/- 1.64 0.023% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 111 9.44 +/- 0.83 0.022% * 0.0853% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QE LYS+ 111 11.81 +/- 1.10 0.006% * 0.0714% (0.73 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 111 21.39 +/- 1.06 0.000% * 0.6756% (0.69 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 111 16.73 +/- 1.08 0.001% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 18.83 +/- 1.13 0.000% * 0.1518% (0.15 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 111 20.44 +/- 0.44 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QE LYS+ 111 19.87 +/- 0.84 0.000% * 0.0676% (0.69 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 111 26.63 +/- 0.51 0.000% * 0.3036% (0.31 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 20.96 +/- 0.72 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.60 A violated in 0 structures by 0.00 A, kept. Peak 1417 (1.64, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 315.2: * O T HD3 LYS+ 111 - QE LYS+ 111 2.53 +/- 0.09 99.977% * 98.5544% (1.00 10.00 4.97 315.20) = 100.000% kept QB ALA 57 - QE LYS+ 111 11.04 +/- 0.56 0.015% * 0.0983% (1.00 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 18.83 +/- 1.13 0.001% * 0.2457% (0.25 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 111 13.91 +/- 0.95 0.004% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 111 16.58 +/- 0.70 0.001% * 0.0823% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 111 17.59 +/- 1.08 0.001% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 111 25.72 +/- 1.19 0.000% * 0.8839% (0.90 10.00 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 20.96 +/- 0.72 0.000% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1418 (3.06, 3.06, 42.92 ppm): 1 diagonal assignment: * QE LYS+ 111 - QE LYS+ 111 (1.00) kept Peak 1419 (3.46, 3.46, 61.33 ppm): 1 diagonal assignment: * HA LYS+ 112 - HA LYS+ 112 (1.00) kept Peak 1420 (1.37, 3.46, 61.33 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 236.3: * O T HB2 LYS+ 112 - HA LYS+ 112 2.91 +/- 0.06 99.822% * 98.3538% (1.00 10.00 6.00 236.25) = 100.000% kept HB3 PRO 93 - HA LYS+ 112 8.94 +/- 0.55 0.134% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HA LYS+ 112 15.69 +/- 0.45 0.004% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LYS+ 112 14.45 +/- 0.30 0.007% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LYS+ 112 16.54 +/- 1.17 0.003% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 112 12.76 +/- 1.39 0.019% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 112 16.68 +/- 0.57 0.003% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 112 19.87 +/- 0.54 0.001% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 112 16.12 +/- 0.51 0.004% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 112 18.26 +/- 0.89 0.002% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 112 17.66 +/- 0.37 0.002% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LYS+ 112 24.27 +/- 1.33 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LYS+ 112 26.82 +/- 0.90 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 112 27.03 +/- 1.53 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1421 (0.36, 3.46, 61.33 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 236.3: * O T HG2 LYS+ 112 - HA LYS+ 112 2.66 +/- 0.68 99.949% * 99.8441% (1.00 10.00 6.08 236.25) = 100.000% kept QG1 VAL 42 - HA LYS+ 112 11.24 +/- 0.38 0.038% * 0.0834% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 47 - HA LYS+ 112 13.26 +/- 0.63 0.012% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.05 A, kept. Peak 1422 (1.05, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 236.3: * O T HG3 LYS+ 112 - HA LYS+ 112 2.87 +/- 0.55 99.813% * 99.8009% (1.00 10.00 5.75 236.25) = 100.000% kept HG LEU 63 - HA LYS+ 112 10.39 +/- 0.95 0.078% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA LYS+ 112 9.78 +/- 0.27 0.104% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA LYS+ 112 16.46 +/- 0.42 0.004% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA LYS+ 112 22.15 +/- 0.55 0.001% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.03 A, kept. Peak 1423 (1.20, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.853, support = 6.06, residual support = 236.3: O T HB3 LYS+ 112 - HA LYS+ 112 2.78 +/- 0.09 68.203% * 43.2573% (0.76 10.00 6.48 236.25) = 62.559% kept * T HD2 LYS+ 112 - HA LYS+ 112 3.58 +/- 0.96 31.194% * 56.6026% (1.00 10.00 5.37 236.25) = 37.441% kept HG3 LYS+ 111 - HA LYS+ 112 6.45 +/- 0.46 0.573% * 0.0212% (0.38 1.00 0.02 26.48) = 0.000% QG2 THR 94 - HA LYS+ 112 10.27 +/- 0.46 0.028% * 0.0453% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 112 16.66 +/- 0.65 0.001% * 0.0175% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 112 21.01 +/- 0.51 0.000% * 0.0561% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1424 (3.46, 1.37, 32.81 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 236.3: * O T HA LYS+ 112 - HB2 LYS+ 112 2.91 +/- 0.06 99.743% * 98.8850% (1.00 10.00 6.00 236.25) = 100.000% kept HB2 HIS 122 - HB VAL 42 8.33 +/- 0.96 0.232% * 0.0748% (0.76 1.00 0.02 0.02) = 0.000% T HA LYS+ 112 - HB VAL 42 15.69 +/- 0.45 0.004% * 0.8336% (0.84 10.00 0.02 0.02) = 0.000% HB THR 46 - HB VAL 42 12.83 +/- 0.46 0.014% * 0.0539% (0.55 1.00 0.02 0.02) = 0.000% HB THR 46 - HB2 LYS+ 112 15.39 +/- 0.71 0.005% * 0.0640% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HB2 LYS+ 112 17.66 +/- 0.52 0.002% * 0.0887% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1425 (1.37, 1.37, 32.81 ppm): 2 diagonal assignments: * HB2 LYS+ 112 - HB2 LYS+ 112 (1.00) kept HB VAL 42 - HB VAL 42 (0.80) kept Peak 1426 (0.36, 1.37, 32.81 ppm): 6 chemical-shift based assignments, quality = 0.789, support = 4.93, residual support = 128.6: O T QG1 VAL 42 - HB VAL 42 2.12 +/- 0.02 78.024% * 40.6012% (0.70 10.00 4.20 85.62) = 71.431% kept * O T HG2 LYS+ 112 - HB2 LYS+ 112 2.67 +/- 0.24 21.973% * 57.6594% (1.00 10.00 6.74 236.25) = 28.569% kept T QG1 VAL 42 - HB2 LYS+ 112 13.60 +/- 0.37 0.001% * 0.4816% (0.84 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 13.84 +/- 0.60 0.001% * 0.4187% (0.73 10.00 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 15.47 +/- 0.29 0.001% * 0.3530% (0.61 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 17.03 +/- 0.98 0.000% * 0.4861% (0.84 10.00 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 1427 (1.05, 1.37, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 236.3: * O T HG3 LYS+ 112 - HB2 LYS+ 112 2.42 +/- 0.15 99.726% * 98.8037% (1.00 10.00 5.75 236.25) = 100.000% kept HG LEU 63 - HB VAL 42 7.55 +/- 0.97 0.192% * 0.0637% (0.64 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB VAL 42 8.68 +/- 0.37 0.052% * 0.0208% (0.21 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB VAL 42 17.36 +/- 1.00 0.001% * 0.8329% (0.84 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB2 LYS+ 112 11.28 +/- 0.30 0.010% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HG LEU 63 - HB2 LYS+ 112 13.04 +/- 1.01 0.005% * 0.0755% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB VAL 42 11.50 +/- 0.64 0.010% * 0.0313% (0.32 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB VAL 42 13.25 +/- 0.52 0.004% * 0.0505% (0.51 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB2 LYS+ 112 19.20 +/- 0.39 0.000% * 0.0246% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LYS+ 112 24.06 +/- 0.51 0.000% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 1428 (1.20, 1.37, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.769, support = 7.17, residual support = 236.3: O T HB3 LYS+ 112 - HB2 LYS+ 112 1.75 +/- 0.00 98.187% * 42.8460% (0.76 10.00 7.19 236.25) = 97.859% kept * O T HD2 LYS+ 112 - HB2 LYS+ 112 3.56 +/- 0.28 1.641% * 56.0644% (1.00 10.00 6.08 236.25) = 2.141% kept HB3 LEU 71 - HB VAL 42 5.51 +/- 0.20 0.105% * 0.0468% (0.84 1.00 0.02 4.64) = 0.000% HG3 LYS+ 111 - HB2 LYS+ 112 6.26 +/- 0.44 0.061% * 0.0210% (0.38 1.00 0.02 26.48) = 0.000% QG2 THR 94 - HB VAL 42 9.58 +/- 0.29 0.004% * 0.0378% (0.68 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 112 - HB VAL 42 17.40 +/- 1.27 0.000% * 0.4726% (0.84 10.00 0.02 0.02) = 0.000% QG2 THR 94 - HB2 LYS+ 112 12.02 +/- 0.48 0.001% * 0.0449% (0.80 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 112 - HB VAL 42 18.12 +/- 0.58 0.000% * 0.3612% (0.64 10.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB VAL 42 13.44 +/- 0.29 0.000% * 0.0146% (0.26 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 112 18.62 +/- 0.62 0.000% * 0.0173% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 42 18.69 +/- 0.35 0.000% * 0.0177% (0.32 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 112 23.84 +/- 0.55 0.000% * 0.0556% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1429 (3.46, 0.36, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 236.3: * O T HA LYS+ 112 - HG2 LYS+ 112 2.66 +/- 0.68 99.990% * 99.8459% (1.00 10.00 6.08 236.25) = 100.000% kept HB THR 46 - HG2 LYS+ 112 13.87 +/- 1.19 0.007% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HG2 LYS+ 112 16.61 +/- 0.85 0.003% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 1430 (1.37, 0.36, 25.56 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.74, residual support = 236.3: * O T HB2 LYS+ 112 - HG2 LYS+ 112 2.67 +/- 0.24 99.875% * 98.3538% (1.00 10.00 6.74 236.25) = 100.000% kept HB3 PRO 93 - HG2 LYS+ 112 9.48 +/- 1.32 0.099% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HG2 LYS+ 112 17.03 +/- 0.98 0.002% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG2 LYS+ 112 16.19 +/- 1.38 0.003% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG2 LYS+ 112 16.80 +/- 1.00 0.002% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG2 LYS+ 112 13.52 +/- 1.79 0.013% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 112 17.59 +/- 1.11 0.002% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 112 20.60 +/- 1.02 0.001% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 112 17.18 +/- 0.62 0.002% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG2 LYS+ 112 19.41 +/- 0.98 0.001% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 112 20.21 +/- 1.08 0.001% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG2 LYS+ 112 26.54 +/- 1.67 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG2 LYS+ 112 27.99 +/- 1.24 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 112 27.17 +/- 1.53 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 1431 (0.36, 0.36, 25.56 ppm): 1 diagonal assignment: * HG2 LYS+ 112 - HG2 LYS+ 112 (1.00) kept Peak 1432 (1.05, 0.36, 25.56 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.93, residual support = 236.3: * O T HG3 LYS+ 112 - HG2 LYS+ 112 1.75 +/- 0.00 99.997% * 99.8009% (1.00 10.00 6.93 236.25) = 100.000% kept HG LEU 63 - HG2 LYS+ 112 11.36 +/- 1.29 0.002% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HG2 LYS+ 112 11.43 +/- 0.89 0.001% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HG2 LYS+ 112 18.66 +/- 0.92 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HG2 LYS+ 112 23.16 +/- 1.09 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1433 (1.20, 0.36, 25.56 ppm): 6 chemical-shift based assignments, quality = 0.874, support = 6.68, residual support = 236.3: O T HB3 LYS+ 112 - HG2 LYS+ 112 2.76 +/- 0.20 59.884% * 43.2573% (0.76 10.00 6.91 236.25) = 53.410% kept * O T HD2 LYS+ 112 - HG2 LYS+ 112 2.96 +/- 0.16 39.921% * 56.6026% (1.00 10.00 6.41 236.25) = 46.589% kept HG3 LYS+ 111 - HG2 LYS+ 112 7.75 +/- 0.72 0.181% * 0.0212% (0.38 1.00 0.02 26.48) = 0.000% QG2 THR 94 - HG2 LYS+ 112 11.72 +/- 0.96 0.013% * 0.0453% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG2 LYS+ 112 18.26 +/- 1.30 0.001% * 0.0175% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 112 22.25 +/- 0.94 0.000% * 0.0561% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1434 (3.46, 1.05, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 236.3: * O T HA LYS+ 112 - HG3 LYS+ 112 2.87 +/- 0.55 99.985% * 99.8459% (1.00 10.00 5.75 236.25) = 100.000% kept HB THR 46 - HG3 LYS+ 112 13.78 +/- 0.98 0.012% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HG3 LYS+ 112 17.06 +/- 0.99 0.003% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1435 (1.37, 1.05, 25.56 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 236.3: * O T HB2 LYS+ 112 - HG3 LYS+ 112 2.42 +/- 0.15 99.953% * 98.3538% (1.00 10.00 5.75 236.25) = 100.000% kept HB3 PRO 93 - HG3 LYS+ 112 9.32 +/- 0.68 0.036% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% T HB VAL 42 - HG3 LYS+ 112 17.36 +/- 1.00 0.001% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 112 16.56 +/- 1.60 0.001% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 112 17.00 +/- 0.67 0.001% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 112 13.64 +/- 1.50 0.005% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 112 17.49 +/- 0.70 0.001% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HG3 LYS+ 112 20.77 +/- 1.00 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 112 17.61 +/- 0.79 0.001% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 112 20.46 +/- 1.39 0.000% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 112 19.67 +/- 0.75 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 112 26.82 +/- 1.36 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 112 28.33 +/- 1.24 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 112 27.41 +/- 1.68 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1436 (0.36, 1.05, 25.56 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.93, residual support = 236.3: * O T HG2 LYS+ 112 - HG3 LYS+ 112 1.75 +/- 0.00 99.999% * 99.8441% (1.00 10.00 6.93 236.25) = 100.000% kept QG1 VAL 42 - HG3 LYS+ 112 12.67 +/- 0.82 0.001% * 0.0834% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 47 - HG3 LYS+ 112 12.89 +/- 0.65 0.001% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.64 A violated in 0 structures by 0.00 A, kept. Peak 1437 (1.05, 1.05, 25.56 ppm): 1 diagonal assignment: * HG3 LYS+ 112 - HG3 LYS+ 112 (1.00) kept Peak 1438 (1.20, 1.05, 25.56 ppm): 6 chemical-shift based assignments, quality = 0.979, support = 5.58, residual support = 236.3: * O T HD2 LYS+ 112 - HG3 LYS+ 112 2.47 +/- 0.18 73.263% * 78.7975% (1.00 10.00 5.44 236.25) = 91.166% kept O HB3 LYS+ 112 - HG3 LYS+ 112 2.93 +/- 0.13 26.628% * 21.0074% (0.76 1.00 6.98 236.25) = 8.834% kept HG3 LYS+ 111 - HG3 LYS+ 112 7.50 +/- 0.42 0.102% * 0.0296% (0.38 1.00 0.02 26.48) = 0.000% QG2 THR 94 - HG3 LYS+ 112 11.73 +/- 0.70 0.008% * 0.0631% (0.80 1.00 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 112 18.23 +/- 0.73 0.000% * 0.0243% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 LYS+ 112 22.60 +/- 1.11 0.000% * 0.0781% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.01 A, kept. Peak 1439 (3.46, 1.20, 29.98 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.37, residual support = 236.3: * T HA LYS+ 112 - HD2 LYS+ 112 3.58 +/- 0.96 99.939% * 99.8459% (1.00 10.00 5.37 236.25) = 100.000% kept HB THR 46 - HD2 LYS+ 112 15.06 +/- 0.90 0.045% * 0.0646% (0.65 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - HD2 LYS+ 112 16.27 +/- 1.55 0.016% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 4.82 A violated in 0 structures by 0.00 A, kept. Peak 1440 (1.37, 1.20, 29.98 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 6.08, residual support = 236.3: * O T HB2 LYS+ 112 - HD2 LYS+ 112 3.56 +/- 0.28 99.773% * 98.3538% (1.00 10.00 6.08 236.25) = 100.000% kept T HB VAL 42 - HD2 LYS+ 112 17.40 +/- 1.27 0.009% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - HD2 LYS+ 112 10.95 +/- 0.67 0.132% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HD2 LYS+ 112 15.97 +/- 1.43 0.016% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HD2 LYS+ 112 17.56 +/- 1.33 0.009% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 112 14.46 +/- 1.44 0.029% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 112 16.43 +/- 1.30 0.014% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HD2 LYS+ 112 21.29 +/- 0.99 0.003% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 112 18.77 +/- 0.75 0.005% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 112 20.86 +/- 1.70 0.003% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 112 19.93 +/- 1.18 0.004% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HD2 LYS+ 112 27.00 +/- 1.91 0.001% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HD2 LYS+ 112 28.31 +/- 1.65 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 112 27.14 +/- 1.62 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1441 (0.36, 1.20, 29.98 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.41, residual support = 236.3: * O T HG2 LYS+ 112 - HD2 LYS+ 112 2.96 +/- 0.16 99.972% * 99.8441% (1.00 10.00 6.41 236.25) = 100.000% kept QG1 VAL 42 - HD2 LYS+ 112 12.81 +/- 1.02 0.019% * 0.0834% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 47 - HD2 LYS+ 112 14.39 +/- 0.85 0.009% * 0.0725% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1442 (1.05, 1.20, 29.98 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 236.3: * O T HG3 LYS+ 112 - HD2 LYS+ 112 2.47 +/- 0.18 99.969% * 99.8009% (1.00 10.00 5.44 236.25) = 100.000% kept HG LEU 63 - HD2 LYS+ 112 11.23 +/- 1.49 0.022% * 0.0763% (0.76 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HD2 LYS+ 112 12.49 +/- 0.87 0.008% * 0.0375% (0.38 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HD2 LYS+ 112 18.92 +/- 1.60 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HD2 LYS+ 112 24.08 +/- 0.79 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.09 A, kept. Peak 1443 (1.20, 1.20, 29.98 ppm): 1 diagonal assignment: * HD2 LYS+ 112 - HD2 LYS+ 112 (1.00) kept Peak 1444 (4.37, 4.37, 57.38 ppm): 1 diagonal assignment: * HA ASP- 113 - HA ASP- 113 (1.00) kept Peak 1445 (2.68, 4.37, 57.38 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 2.0, residual support = 13.6: * O T QB ASP- 113 - HA ASP- 113 2.51 +/- 0.07 100.000% *100.0000% (1.00 10.00 2.00 13.59) = 100.000% kept Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 1446 (4.37, 2.68, 39.79 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 13.6: * O T HA ASP- 113 - QB ASP- 113 2.51 +/- 0.07 99.952% * 99.1713% (1.00 10.00 2.00 13.59) = 100.000% kept T HA PHE 59 - QB ASP- 113 10.91 +/- 0.50 0.016% * 0.5615% (0.57 10.00 0.02 0.02) = 0.000% HA ILE 56 - QB ASP- 113 9.79 +/- 0.37 0.029% * 0.0642% (0.65 1.00 0.02 0.02) = 0.000% HA LEU 123 - QB ASP- 113 15.28 +/- 0.30 0.002% * 0.0522% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QB ASP- 113 20.18 +/- 0.42 0.000% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% HA ASN 35 - QB ASP- 113 26.34 +/- 0.57 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1447 (2.68, 2.68, 39.79 ppm): 1 diagonal assignment: * QB ASP- 113 - QB ASP- 113 (1.00) kept Peak 1448 (4.14, 4.14, 59.59 ppm): 2 diagonal assignments: * HA GLU- 114 - HA GLU- 114 (1.00) kept HA LEU 115 - HA LEU 115 (0.32) kept Peak 1449 (2.00, 4.14, 59.59 ppm): 22 chemical-shift based assignments, quality = 0.932, support = 3.12, residual support = 43.8: * O T QB GLU- 114 - HA GLU- 114 2.23 +/- 0.11 71.505% * 63.8790% (0.97 10.00 3.00 37.83) = 95.762% kept O T HB2 LEU 115 - HA LEU 115 2.67 +/- 0.13 25.327% * 6.0284% (0.09 10.00 6.27 231.07) = 3.201% kept T QB GLU- 114 - HA LEU 115 4.36 +/- 0.34 1.680% * 29.3979% (0.44 10.00 4.87 17.03) = 1.035% kept HB2 LYS+ 111 - HA GLU- 114 4.66 +/- 0.49 1.071% * 0.0481% (0.73 1.00 0.02 5.29) = 0.001% T HB2 LEU 115 - HA GLU- 114 5.69 +/- 0.22 0.267% * 0.1310% (0.20 10.00 0.02 17.03) = 0.001% HB2 LYS+ 111 - HA LEU 115 6.37 +/- 0.44 0.140% * 0.0221% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA LEU 115 10.42 +/- 0.76 0.008% * 0.0068% (0.10 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 13.71 +/- 0.93 0.002% * 0.0147% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 17.84 +/- 2.04 0.000% * 0.0264% (0.40 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 21.20 +/- 2.47 0.000% * 0.0574% (0.87 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 18.40 +/- 0.74 0.000% * 0.0281% (0.42 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LEU 115 18.61 +/- 0.70 0.000% * 0.0244% (0.37 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LEU 115 19.88 +/- 1.13 0.000% * 0.0244% (0.37 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 22.99 +/- 0.72 0.000% * 0.0611% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 114 23.24 +/- 0.68 0.000% * 0.0530% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 18.80 +/- 1.39 0.000% * 0.0125% (0.19 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 114 23.69 +/- 1.11 0.000% * 0.0530% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 114 22.34 +/- 1.91 0.000% * 0.0272% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 115 27.26 +/- 0.47 0.000% * 0.0288% (0.44 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 114 31.12 +/- 0.53 0.000% * 0.0626% (0.95 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 21.50 +/- 0.66 0.000% * 0.0041% (0.06 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 114 25.73 +/- 0.70 0.000% * 0.0090% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 1450 (2.31, 4.14, 59.59 ppm): 14 chemical-shift based assignments, quality = 0.841, support = 3.74, residual support = 31.8: * O T QG GLU- 114 - HA GLU- 114 3.10 +/- 0.33 52.857% * 68.1764% (1.00 10.00 3.51 37.83) = 70.907% kept T QG GLU- 114 - HA LEU 115 3.60 +/- 1.09 47.123% * 31.3756% (0.46 10.00 4.31 17.03) = 29.093% kept HG2 MET 92 - HA LEU 115 14.03 +/- 1.21 0.007% * 0.0314% (0.46 1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 114 15.93 +/- 1.67 0.003% * 0.0682% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA LEU 115 14.05 +/- 1.03 0.006% * 0.0216% (0.32 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 114 16.35 +/- 1.05 0.002% * 0.0469% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA LEU 115 21.17 +/- 0.71 0.001% * 0.0308% (0.45 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 114 25.03 +/- 0.71 0.000% * 0.0670% (0.98 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 114 31.12 +/- 0.95 0.000% * 0.0682% (1.00 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA LEU 115 27.79 +/- 0.73 0.000% * 0.0314% (0.46 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 114 32.59 +/- 0.57 0.000% * 0.0333% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA LEU 115 28.86 +/- 0.48 0.000% * 0.0153% (0.22 1.00 0.02 0.02) = 0.000% QB MET 11 - HA GLU- 114 32.90 +/- 2.42 0.000% * 0.0233% (0.34 1.00 0.02 0.02) = 0.000% QB MET 11 - HA LEU 115 29.09 +/- 2.38 0.000% * 0.0107% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 1451 (4.14, 2.00, 29.90 ppm): 8 chemical-shift based assignments, quality = 0.96, support = 3.03, residual support = 37.5: * O T HA GLU- 114 - QB GLU- 114 2.23 +/- 0.11 97.585% * 59.0968% (0.97 10.00 3.00 37.83) = 98.334% kept T HA LEU 115 - QB GLU- 114 4.36 +/- 0.34 2.406% * 40.5940% (0.66 10.00 4.87 17.03) = 1.666% kept T HA ARG+ 54 - QB GLU- 114 14.48 +/- 0.82 0.002% * 0.1035% (0.17 10.00 0.02 0.02) = 0.000% HA CYS 53 - QB GLU- 114 11.43 +/- 0.77 0.007% * 0.0117% (0.19 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB GLU- 114 18.83 +/- 1.07 0.000% * 0.0570% (0.93 1.00 0.02 0.02) = 0.000% HA ALA 34 - QB GLU- 114 21.26 +/- 0.83 0.000% * 0.0494% (0.81 1.00 0.02 0.02) = 0.000% HA ASN 28 - QB GLU- 114 21.36 +/- 0.71 0.000% * 0.0382% (0.62 1.00 0.02 0.02) = 0.000% HA THR 26 - QB GLU- 114 24.94 +/- 0.75 0.000% * 0.0494% (0.81 1.00 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 1452 (2.00, 2.00, 29.90 ppm): 1 diagonal assignment: * QB GLU- 114 - QB GLU- 114 (0.93) kept Peak 1453 (2.31, 2.00, 29.90 ppm): 7 chemical-shift based assignments, quality = 0.963, support = 3.57, residual support = 37.8: * O T QG GLU- 114 - QB GLU- 114 2.12 +/- 0.02 99.994% * 99.1187% (0.96 10.00 3.57 37.83) = 100.000% kept HG2 MET 92 - QB GLU- 114 12.41 +/- 1.67 0.003% * 0.0991% (0.96 1.00 0.02 0.02) = 0.000% HG2 PRO 52 - QB GLU- 114 13.04 +/- 1.09 0.002% * 0.0682% (0.66 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - QB GLU- 114 20.91 +/- 0.75 0.000% * 0.0974% (0.95 1.00 0.02 0.02) = 0.000% T HG3 GLU- 25 - QB GLU- 114 27.97 +/- 0.70 0.000% * 0.4835% (0.47 10.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB GLU- 114 27.64 +/- 1.00 0.000% * 0.0991% (0.96 1.00 0.02 0.02) = 0.000% QB MET 11 - QB GLU- 114 29.42 +/- 2.32 0.000% * 0.0339% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.63 A violated in 0 structures by 0.00 A, kept. Peak 1454 (4.14, 2.31, 37.32 ppm): 8 chemical-shift based assignments, quality = 0.879, support = 3.82, residual support = 29.9: * O T HA GLU- 114 - QG GLU- 114 3.10 +/- 0.33 52.840% * 59.1519% (1.00 10.00 3.51 37.83) = 62.024% kept T HA LEU 115 - QG GLU- 114 3.60 +/- 1.09 47.100% * 40.6319% (0.69 10.00 4.31 17.03) = 37.976% kept HA CYS 53 - QG GLU- 114 10.23 +/- 1.17 0.048% * 0.0117% (0.20 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QG GLU- 114 13.28 +/- 1.18 0.009% * 0.0104% (0.17 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG GLU- 114 18.76 +/- 1.13 0.001% * 0.0571% (0.96 1.00 0.02 0.02) = 0.000% HA ALA 34 - QG GLU- 114 20.94 +/- 0.66 0.001% * 0.0494% (0.83 1.00 0.02 0.02) = 0.000% HA ASN 28 - QG GLU- 114 20.88 +/- 0.84 0.001% * 0.0383% (0.65 1.00 0.02 0.02) = 0.000% HA THR 26 - QG GLU- 114 24.26 +/- 0.99 0.000% * 0.0494% (0.83 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.02 A, kept. Peak 1455 (2.00, 2.31, 37.32 ppm): 11 chemical-shift based assignments, quality = 0.951, support = 3.5, residual support = 36.8: * O T QB GLU- 114 - QG GLU- 114 2.12 +/- 0.02 62.649% * 89.2981% (0.96 10.00 3.57 37.83) = 96.853% kept HB2 LYS+ 111 - QG GLU- 114 2.64 +/- 0.60 29.865% * 4.9661% (0.72 1.00 1.48 5.29) = 2.568% kept HB2 LEU 115 - QG GLU- 114 3.64 +/- 1.29 7.482% * 4.4755% (0.20 1.00 4.89 17.03) = 0.580% HG3 PRO 58 - QG GLU- 114 11.23 +/- 1.21 0.004% * 0.0206% (0.22 1.00 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLU- 114 26.03 +/- 0.94 0.000% * 0.8753% (0.94 10.00 0.02 0.02) = 0.000% HB ILE 19 - QG GLU- 114 19.26 +/- 1.21 0.000% * 0.0854% (0.92 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLU- 114 19.35 +/- 1.90 0.000% * 0.0803% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QG GLU- 114 19.79 +/- 1.32 0.000% * 0.0741% (0.80 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG GLU- 114 20.73 +/- 1.25 0.000% * 0.0741% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG GLU- 114 20.21 +/- 1.31 0.000% * 0.0380% (0.41 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLU- 114 21.73 +/- 0.98 0.000% * 0.0125% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1456 (2.31, 2.31, 37.32 ppm): 1 diagonal assignment: * QG GLU- 114 - QG GLU- 114 (1.00) kept Peak 1457 (4.12, 4.12, 59.41 ppm): 3 diagonal assignments: * HA LEU 115 - HA LEU 115 (0.70) kept HA ARG+ 54 - HA ARG+ 54 (0.43) kept HA GLU- 114 - HA GLU- 114 (0.08) kept Peak 1458 (1.98, 4.12, 59.41 ppm): 24 chemical-shift based assignments, quality = 0.665, support = 5.6, residual support = 189.9: * O T HB2 LEU 115 - HA LEU 115 2.67 +/- 0.13 20.466% * 69.1361% (0.84 10.00 6.27 231.07) = 77.132% kept O T QB GLU- 114 - HA GLU- 114 2.23 +/- 0.11 58.704% * 5.8384% (0.07 10.00 3.00 37.83) = 18.683% kept O HB3 ARG+ 54 - HA ARG+ 54 2.76 +/- 0.27 19.175% * 2.5667% (0.13 1.00 4.76 162.54) = 2.683% kept T QB GLU- 114 - HA LEU 115 4.36 +/- 0.34 1.289% * 21.3387% (0.26 10.00 4.87 17.03) = 1.500% kept T HB2 LEU 115 - HA GLU- 114 5.69 +/- 0.22 0.216% * 0.1892% (0.23 10.00 0.02 17.03) = 0.002% HG3 PRO 58 - HA ARG+ 54 6.47 +/- 0.88 0.133% * 0.0387% (0.47 1.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HA ARG+ 54 11.72 +/- 0.67 0.003% * 0.3876% (0.47 10.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA LEU 115 10.42 +/- 0.76 0.006% * 0.0690% (0.83 1.00 0.02 0.02) = 0.000% T QB GLU- 114 - HA ARG+ 54 14.48 +/- 0.82 0.001% * 0.1196% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA LEU 115 14.26 +/- 1.73 0.001% * 0.0554% (0.67 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA ARG+ 54 13.36 +/- 1.42 0.002% * 0.0204% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 115 14.91 +/- 1.10 0.001% * 0.0364% (0.44 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 13.71 +/- 0.93 0.001% * 0.0189% (0.23 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 115 14.71 +/- 0.82 0.001% * 0.0192% (0.23 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 17.84 +/- 2.04 0.000% * 0.0310% (0.37 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 18.40 +/- 0.74 0.000% * 0.0259% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA ARG+ 54 19.50 +/- 1.46 0.000% * 0.0310% (0.37 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - HA GLU- 114 18.03 +/- 1.81 0.000% * 0.0151% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA ARG+ 54 18.32 +/- 1.33 0.000% * 0.0145% (0.18 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 114 17.42 +/- 0.73 0.000% * 0.0053% (0.06 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA GLU- 114 19.61 +/- 1.13 0.000% * 0.0100% (0.12 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA ARG+ 54 22.32 +/- 1.34 0.000% * 0.0174% (0.21 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 21.20 +/- 2.47 0.000% * 0.0085% (0.10 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 22.99 +/- 0.72 0.000% * 0.0071% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1459 (1.48, 4.12, 59.41 ppm): 30 chemical-shift based assignments, quality = 0.367, support = 6.31, residual support = 231.1: O T HB3 LEU 115 - HA LEU 115 2.36 +/- 0.28 89.218% * 25.2077% (0.26 10.00 6.36 231.07) = 76.585% kept * O T HG LEU 115 - HA LEU 115 3.72 +/- 0.33 9.705% * 70.8443% (0.72 10.00 6.17 231.07) = 23.412% kept T HG LEU 115 - HA GLU- 114 6.53 +/- 0.80 0.239% * 0.1938% (0.20 10.00 0.02 17.03) = 0.002% T HB3 LEU 115 - HA GLU- 114 6.36 +/- 0.29 0.317% * 0.0690% (0.07 10.00 0.02 17.03) = 0.001% QB ALA 120 - HA LEU 115 7.24 +/- 0.38 0.144% * 0.0708% (0.72 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HA ARG+ 54 11.57 +/- 0.98 0.009% * 0.3972% (0.41 10.00 0.02 0.02) = 0.000% QB ALA 120 - HA GLU- 114 7.17 +/- 0.29 0.137% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA LEU 115 14.50 +/- 0.79 0.002% * 0.8095% (0.83 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LEU 115 7.92 +/- 0.60 0.071% * 0.0182% (0.19 1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ARG+ 54 11.56 +/- 0.75 0.008% * 0.1413% (0.14 10.00 0.02 0.02) = 0.000% T HG LEU 40 - HA LEU 115 13.40 +/- 0.57 0.003% * 0.2521% (0.26 10.00 0.02 0.02) = 0.000% T HG LEU 67 - HA LEU 115 14.68 +/- 2.52 0.002% * 0.3358% (0.34 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 114 8.17 +/- 1.98 0.131% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ARG+ 54 12.35 +/- 1.29 0.005% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 114 17.54 +/- 0.83 0.001% * 0.2215% (0.23 10.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA LEU 115 19.01 +/- 0.66 0.000% * 0.2786% (0.28 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 115 15.00 +/- 0.76 0.002% * 0.0495% (0.51 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HA GLU- 114 16.16 +/- 0.77 0.001% * 0.0690% (0.07 10.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HA ARG+ 54 22.98 +/- 1.28 0.000% * 0.4539% (0.46 10.00 0.02 0.02) = 0.000% T HG LEU 67 - HA ARG+ 54 20.51 +/- 1.71 0.000% * 0.1883% (0.19 10.00 0.02 0.02) = 0.000% QB ALA 120 - HA ARG+ 54 16.51 +/- 0.65 0.001% * 0.0397% (0.41 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 115 15.15 +/- 0.82 0.001% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ARG+ 54 14.30 +/- 1.25 0.002% * 0.0127% (0.13 1.00 0.02 0.02) = 0.000% T HG LEU 40 - HA ARG+ 54 22.73 +/- 1.22 0.000% * 0.1413% (0.14 10.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA GLU- 114 22.60 +/- 0.67 0.000% * 0.0762% (0.08 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ARG+ 54 18.63 +/- 1.17 0.000% * 0.0156% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA GLU- 114 18.16 +/- 2.72 0.001% * 0.0092% (0.09 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 114 19.64 +/- 0.74 0.000% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ARG+ 54 20.76 +/- 0.72 0.000% * 0.0102% (0.10 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 114 19.39 +/- 0.79 0.000% * 0.0062% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1460 (0.43, 4.12, 59.41 ppm): 6 chemical-shift based assignments, quality = 0.826, support = 6.24, residual support = 227.8: * T QD1 LEU 115 - HA LEU 115 3.45 +/- 0.80 93.657% * 78.0672% (0.84 10.00 6.27 231.07) = 98.458% kept T QD1 LEU 115 - HA GLU- 114 6.07 +/- 0.77 5.341% * 21.3596% (0.23 10.00 4.33 17.03) = 1.536% kept T QD1 LEU 115 - HA ARG+ 54 9.20 +/- 1.23 0.898% * 0.4377% (0.47 10.00 0.02 0.02) = 0.005% QG1 VAL 75 - HA LEU 115 13.72 +/- 0.41 0.040% * 0.0738% (0.79 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HA ARG+ 54 13.42 +/- 0.89 0.053% * 0.0414% (0.44 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HA GLU- 114 16.86 +/- 0.40 0.012% * 0.0202% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.15 A, kept. Peak 1461 (0.59, 4.12, 59.41 ppm): 21 chemical-shift based assignments, quality = 0.806, support = 7.52, residual support = 231.0: * T QD2 LEU 115 - HA LEU 115 3.37 +/- 0.38 88.447% * 98.3778% (0.81 10.00 7.52 231.07) = 99.981% kept T QD2 LEU 115 - HA GLU- 114 6.24 +/- 0.45 2.844% * 0.2692% (0.22 10.00 0.02 17.03) = 0.009% QD1 LEU 63 - HA LEU 115 5.62 +/- 0.82 6.264% * 0.0964% (0.79 1.00 0.02 0.02) = 0.007% T QD2 LEU 115 - HA ARG+ 54 9.12 +/- 0.70 0.348% * 0.5516% (0.45 10.00 0.02 0.02) = 0.002% QD2 LEU 63 - HA LEU 115 6.94 +/- 0.70 1.457% * 0.0383% (0.31 1.00 0.02 0.02) = 0.001% QD1 LEU 63 - HA GLU- 114 9.16 +/- 0.70 0.261% * 0.0264% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA LEU 115 11.40 +/- 0.42 0.069% * 0.0779% (0.64 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HA ARG+ 54 11.91 +/- 0.73 0.047% * 0.0541% (0.44 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA GLU- 114 9.90 +/- 0.69 0.152% * 0.0105% (0.09 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA LEU 115 14.50 +/- 0.72 0.016% * 0.0964% (0.79 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA GLU- 114 12.56 +/- 0.55 0.035% * 0.0213% (0.17 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 115 17.38 +/- 0.81 0.005% * 0.0964% (0.79 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HA ARG+ 54 13.74 +/- 0.99 0.020% * 0.0215% (0.18 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA ARG+ 54 16.47 +/- 0.98 0.007% * 0.0541% (0.44 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA ARG+ 54 16.94 +/- 1.20 0.006% * 0.0541% (0.44 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 115 16.67 +/- 0.66 0.007% * 0.0315% (0.26 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLU- 114 18.01 +/- 0.80 0.004% * 0.0264% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HA ARG+ 54 21.04 +/- 0.88 0.002% * 0.0437% (0.36 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA ARG+ 54 18.58 +/- 0.75 0.004% * 0.0176% (0.14 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLU- 114 20.56 +/- 0.85 0.002% * 0.0264% (0.22 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLU- 114 19.42 +/- 0.69 0.003% * 0.0086% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 6 structures by 0.41 A, kept. Peak 1462 (4.12, 1.98, 42.01 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 6.27, residual support = 231.1: * O T HA LEU 115 - HB2 LEU 115 2.67 +/- 0.13 98.873% * 98.0930% (0.84 10.00 6.27 231.07) = 99.995% kept T HA GLU- 114 - HB2 LEU 115 5.69 +/- 0.22 1.109% * 0.4006% (0.34 10.00 0.02 17.03) = 0.005% T HA ARG+ 54 - HB2 LEU 115 11.72 +/- 0.67 0.015% * 1.0841% (0.92 10.00 0.02 0.02) = 0.000% HA ALA 124 - HB2 LEU 115 17.61 +/- 0.64 0.001% * 0.0981% (0.84 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB2 LEU 115 22.66 +/- 0.59 0.000% * 0.1019% (0.87 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 LEU 115 20.17 +/- 0.59 0.001% * 0.0483% (0.41 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB2 LEU 115 22.32 +/- 0.68 0.000% * 0.0807% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 LEU 115 21.57 +/- 1.23 0.000% * 0.0572% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB2 LEU 115 28.58 +/- 0.67 0.000% * 0.0362% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 1463 (1.98, 1.98, 42.01 ppm): 1 diagonal assignment: * HB2 LEU 115 - HB2 LEU 115 (1.00) kept Peak 1464 (1.48, 1.98, 42.01 ppm): 10 chemical-shift based assignments, quality = 0.449, support = 6.1, residual support = 231.1: O T HB3 LEU 115 - HB2 LEU 115 1.75 +/- 0.00 89.321% * 25.8976% (0.31 10.00 6.10 231.07) = 74.869% kept * O T HG LEU 115 - HB2 LEU 115 2.54 +/- 0.20 10.668% * 72.7830% (0.87 10.00 6.11 231.07) = 25.131% kept QB ALA 120 - HB2 LEU 115 8.50 +/- 0.45 0.007% * 0.0728% (0.87 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - HB2 LEU 115 16.57 +/- 0.97 0.000% * 0.8316% (0.99 10.00 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 115 15.58 +/- 0.77 0.000% * 0.2590% (0.31 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 115 10.23 +/- 0.72 0.003% * 0.0187% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 115 14.88 +/- 0.87 0.000% * 0.0509% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 67 - HB2 LEU 115 16.12 +/- 2.50 0.000% * 0.0345% (0.41 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 115 15.19 +/- 0.99 0.000% * 0.0233% (0.28 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 115 19.53 +/- 0.73 0.000% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1465 (0.43, 1.98, 42.01 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 231.1: * O T QD1 LEU 115 - HB2 LEU 115 2.51 +/- 0.38 99.995% * 99.9055% (1.00 10.00 6.00 231.07) = 100.000% kept QG1 VAL 75 - HB2 LEU 115 13.79 +/- 0.67 0.005% * 0.0945% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1466 (0.59, 1.98, 42.01 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 231.1: * O T QD2 LEU 115 - HB2 LEU 115 2.90 +/- 0.44 98.762% * 99.5578% (0.97 10.00 7.24 231.07) = 99.999% kept QD1 LEU 63 - HB2 LEU 115 6.72 +/- 0.91 0.929% * 0.0976% (0.95 1.00 0.02 0.02) = 0.001% QD2 LEU 63 - HB2 LEU 115 8.23 +/- 0.85 0.284% * 0.0387% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 LEU 115 13.49 +/- 0.51 0.013% * 0.0788% (0.76 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 LEU 115 15.33 +/- 0.75 0.006% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 115 17.65 +/- 0.71 0.003% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 115 17.29 +/- 0.74 0.003% * 0.0318% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1467 (4.12, 1.48, 26.92 ppm): 18 chemical-shift based assignments, quality = 0.716, support = 6.13, residual support = 227.0: * O T HA LEU 115 - HG LEU 115 3.72 +/- 0.33 93.735% * 69.7478% (0.72 10.00 6.17 231.07) = 98.105% kept T HA GLU- 114 - HG LEU 115 6.53 +/- 0.80 4.427% * 28.4836% (0.30 10.00 3.76 17.03) = 1.892% kept T HA ARG+ 54 - HG LEU 115 11.57 +/- 0.98 0.154% * 0.7708% (0.80 10.00 0.02 0.02) = 0.002% HA ALA 34 - HG LEU 40 8.39 +/- 0.55 0.832% * 0.0195% (0.20 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HG LEU 40 13.40 +/- 0.57 0.049% * 0.2369% (0.25 10.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 40 9.76 +/- 1.32 0.552% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 40 12.33 +/- 1.78 0.135% * 0.0237% (0.25 1.00 0.02 0.02) = 0.000% T HA GLU- 114 - HG LEU 40 16.16 +/- 0.77 0.017% * 0.0967% (0.10 10.00 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 40 14.23 +/- 1.19 0.038% * 0.0246% (0.26 1.00 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 115 16.91 +/- 1.05 0.012% * 0.0697% (0.72 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG LEU 40 22.73 +/- 1.22 0.002% * 0.2618% (0.27 10.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 40 14.01 +/- 0.41 0.036% * 0.0088% (0.09 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 115 23.40 +/- 1.41 0.002% * 0.0724% (0.75 1.00 0.02 0.02) = 0.000% HA ALA 34 - HG LEU 115 22.48 +/- 1.29 0.002% * 0.0574% (0.60 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 115 21.42 +/- 1.65 0.003% * 0.0343% (0.36 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 115 22.32 +/- 1.68 0.002% * 0.0406% (0.42 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 40 22.18 +/- 1.27 0.002% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 115 28.83 +/- 1.30 0.000% * 0.0258% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.08 A, kept. Peak 1468 (1.98, 1.48, 26.92 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 6.11, residual support = 231.1: * O T HB2 LEU 115 - HG LEU 115 2.54 +/- 0.20 98.332% * 98.2266% (0.87 10.00 6.11 231.07) = 99.999% kept T HB2 LEU 67 - HG LEU 40 8.54 +/- 2.16 0.187% * 0.2671% (0.24 10.00 0.02 0.02) = 0.001% QB GLU- 114 - HG LEU 115 6.09 +/- 0.71 1.207% * 0.0303% (0.27 1.00 0.02 17.03) = 0.000% HG3 PRO 58 - HG LEU 115 7.69 +/- 1.07 0.222% * 0.0980% (0.87 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HG LEU 115 15.02 +/- 1.58 0.004% * 0.7865% (0.69 10.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HG LEU 40 15.58 +/- 0.77 0.002% * 0.3336% (0.29 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 40 11.96 +/- 1.89 0.018% * 0.0150% (0.13 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 115 12.41 +/- 1.02 0.008% * 0.0273% (0.24 1.00 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 115 14.69 +/- 1.30 0.003% * 0.0517% (0.46 1.00 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 40 14.07 +/- 1.65 0.006% * 0.0176% (0.16 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 40 13.63 +/- 1.10 0.006% * 0.0125% (0.11 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 115 18.12 +/- 1.90 0.001% * 0.0440% (0.39 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 40 14.73 +/- 0.84 0.003% * 0.0103% (0.09 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 115 19.04 +/- 1.23 0.001% * 0.0369% (0.33 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 40 19.33 +/- 0.78 0.001% * 0.0333% (0.29 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 40 24.73 +/- 1.08 0.000% * 0.0093% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.02 A, kept. Peak 1469 (1.48, 1.48, 26.92 ppm): 2 diagonal assignments: * HG LEU 115 - HG LEU 115 (0.75) kept HG LEU 40 - HG LEU 40 (0.09) kept Peak 1470 (0.43, 1.48, 26.92 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.92, residual support = 231.1: * O T QD1 LEU 115 - HG LEU 115 2.12 +/- 0.01 99.995% * 99.5358% (0.87 10.00 5.92 231.07) = 100.000% kept T QD1 LEU 115 - HG LEU 40 12.89 +/- 1.60 0.003% * 0.3381% (0.29 10.00 0.02 0.02) = 0.000% QG1 VAL 75 - HG LEU 115 14.60 +/- 1.45 0.001% * 0.0942% (0.82 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HG LEU 40 14.49 +/- 1.06 0.001% * 0.0320% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 1471 (0.59, 1.48, 26.92 ppm): 14 chemical-shift based assignments, quality = 0.837, support = 7.12, residual support = 231.1: * O T QD2 LEU 115 - HG LEU 115 2.10 +/- 0.02 95.837% * 99.0740% (0.84 10.00 7.12 231.07) = 99.999% kept QD1 LEU 104 - HG LEU 40 4.05 +/- 0.83 3.725% * 0.0266% (0.23 1.00 0.02 0.02) = 0.001% QD1 LEU 63 - HG LEU 115 6.54 +/- 0.91 0.203% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HG LEU 40 7.45 +/- 0.87 0.064% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG LEU 115 7.79 +/- 0.92 0.054% * 0.0385% (0.33 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HG LEU 40 6.88 +/- 0.71 0.099% * 0.0131% (0.11 1.00 0.02 0.02) = 0.000% T QD2 LEU 115 - HG LEU 40 12.46 +/- 0.81 0.002% * 0.3365% (0.28 10.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 40 9.75 +/- 0.97 0.013% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HG LEU 115 13.81 +/- 0.88 0.001% * 0.0785% (0.66 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 115 15.68 +/- 1.35 0.001% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 115 18.38 +/- 1.25 0.000% * 0.0971% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 40 15.91 +/- 1.17 0.001% * 0.0330% (0.28 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 40 14.52 +/- 1.59 0.001% * 0.0108% (0.09 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 115 18.18 +/- 1.63 0.000% * 0.0317% (0.27 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 1472 (4.12, 0.43, 25.13 ppm): 9 chemical-shift based assignments, quality = 0.824, support = 6.22, residual support = 226.2: * T HA LEU 115 - QD1 LEU 115 3.45 +/- 0.80 93.705% * 70.2377% (0.84 10.00 6.27 231.07) = 97.714% kept T HA GLU- 114 - QD1 LEU 115 6.07 +/- 0.77 5.345% * 28.6837% (0.34 10.00 4.33 17.03) = 2.276% kept T HA ARG+ 54 - QD1 LEU 115 9.20 +/- 1.23 0.899% * 0.7762% (0.92 10.00 0.02 0.02) = 0.010% HA ALA 124 - QD1 LEU 115 14.30 +/- 1.10 0.026% * 0.0702% (0.84 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD1 LEU 115 19.05 +/- 1.64 0.005% * 0.0729% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 34 - QD1 LEU 115 18.37 +/- 1.67 0.006% * 0.0578% (0.69 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD1 LEU 115 17.43 +/- 1.48 0.009% * 0.0346% (0.41 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QD1 LEU 115 18.40 +/- 1.87 0.006% * 0.0409% (0.49 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD1 LEU 115 23.69 +/- 1.66 0.001% * 0.0260% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 1473 (1.98, 0.43, 25.13 ppm): 8 chemical-shift based assignments, quality = 0.997, support = 5.98, residual support = 230.3: * O T HB2 LEU 115 - QD1 LEU 115 2.51 +/- 0.38 93.428% * 93.4377% (1.00 10.00 6.00 231.07) = 99.665% kept QB GLU- 114 - QD1 LEU 115 5.49 +/- 0.79 4.668% * 6.2422% (0.31 1.00 4.33 17.03) = 0.333% HG3 PRO 58 - QD1 LEU 115 5.99 +/- 1.39 1.835% * 0.0932% (1.00 1.00 0.02 0.02) = 0.002% HB2 LEU 67 - QD1 LEU 115 12.14 +/- 1.47 0.017% * 0.0748% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 18 - QD1 LEU 115 11.58 +/- 1.25 0.018% * 0.0492% (0.53 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD1 LEU 115 9.98 +/- 1.43 0.027% * 0.0260% (0.28 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 LEU 115 14.84 +/- 1.62 0.004% * 0.0419% (0.45 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD1 LEU 115 15.24 +/- 1.35 0.003% * 0.0351% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1474 (1.48, 0.43, 25.13 ppm): 10 chemical-shift based assignments, quality = 0.813, support = 5.93, residual support = 231.1: * O T HG LEU 115 - QD1 LEU 115 2.12 +/- 0.01 76.611% * 72.7830% (0.87 10.00 5.92 231.07) = 90.248% kept O T HB3 LEU 115 - QD1 LEU 115 2.68 +/- 0.35 23.266% * 25.8976% (0.31 10.00 6.10 231.07) = 9.752% kept QB ALA 120 - QD1 LEU 115 6.93 +/- 0.83 0.087% * 0.0728% (0.87 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - QD1 LEU 115 13.56 +/- 1.56 0.002% * 0.8316% (0.99 10.00 0.02 0.02) = 0.000% T HG LEU 40 - QD1 LEU 115 12.89 +/- 1.60 0.002% * 0.2590% (0.31 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 115 8.85 +/- 1.10 0.022% * 0.0187% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 115 11.89 +/- 1.24 0.003% * 0.0509% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD1 LEU 115 12.52 +/- 2.02 0.003% * 0.0345% (0.41 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 115 11.35 +/- 0.88 0.004% * 0.0233% (0.28 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 115 16.07 +/- 1.23 0.000% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1475 (0.43, 0.43, 25.13 ppm): 1 diagonal assignment: * QD1 LEU 115 - QD1 LEU 115 (1.00) kept Peak 1476 (0.59, 0.43, 25.13 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 231.1: * O T QD2 LEU 115 - QD1 LEU 115 2.05 +/- 0.06 98.737% * 99.5578% (0.97 10.00 7.24 231.07) = 99.999% kept QD1 LEU 63 - QD1 LEU 115 5.14 +/- 1.01 1.058% * 0.0976% (0.95 1.00 0.02 0.02) = 0.001% QD2 LEU 63 - QD1 LEU 115 6.27 +/- 0.98 0.197% * 0.0387% (0.38 1.00 0.02 0.02) = 0.000% QD1 LEU 104 - QD1 LEU 115 11.49 +/- 1.19 0.004% * 0.0788% (0.76 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - QD1 LEU 115 12.60 +/- 1.36 0.003% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 LEU 115 14.86 +/- 1.18 0.001% * 0.0976% (0.95 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 LEU 115 14.78 +/- 1.53 0.001% * 0.0318% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1477 (4.12, 0.59, 23.43 ppm): 9 chemical-shift based assignments, quality = 0.806, support = 7.52, residual support = 231.0: * T HA LEU 115 - QD2 LEU 115 3.37 +/- 0.38 96.246% * 98.0930% (0.81 10.00 7.52 231.07) = 99.981% kept T HA GLU- 114 - QD2 LEU 115 6.24 +/- 0.45 3.303% * 0.4006% (0.33 10.00 0.02 17.03) = 0.014% T HA ARG+ 54 - QD2 LEU 115 9.12 +/- 0.70 0.406% * 1.0841% (0.89 10.00 0.02 0.02) = 0.005% HA ALA 124 - QD2 LEU 115 13.40 +/- 0.94 0.026% * 0.0981% (0.81 1.00 0.02 0.02) = 0.000% HA ALA 34 - QD2 LEU 115 17.97 +/- 0.76 0.005% * 0.0807% (0.66 1.00 0.02 0.02) = 0.000% HA ASN 28 - QD2 LEU 115 19.07 +/- 0.65 0.003% * 0.1019% (0.84 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QD2 LEU 115 17.95 +/- 0.83 0.006% * 0.0483% (0.40 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QD2 LEU 115 18.37 +/- 1.55 0.004% * 0.0572% (0.47 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QD2 LEU 115 23.33 +/- 0.75 0.001% * 0.0362% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 6 structures by 0.41 A, kept. Peak 1478 (1.98, 0.59, 23.43 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 231.1: * O T HB2 LEU 115 - QD2 LEU 115 2.90 +/- 0.44 95.380% * 99.6279% (0.97 10.00 7.24 231.07) = 99.996% kept HG3 PRO 58 - QD2 LEU 115 5.48 +/- 0.72 2.796% * 0.0994% (0.96 1.00 0.02 0.02) = 0.003% QB GLU- 114 - QD2 LEU 115 5.90 +/- 0.63 1.625% * 0.0307% (0.30 1.00 0.02 17.03) = 0.001% HB2 LEU 67 - QD2 LEU 115 11.35 +/- 1.34 0.052% * 0.0798% (0.77 1.00 0.02 0.02) = 0.000% HB VAL 18 - QD2 LEU 115 11.11 +/- 1.02 0.051% * 0.0524% (0.51 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 115 10.07 +/- 0.65 0.069% * 0.0277% (0.27 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QD2 LEU 115 13.87 +/- 1.76 0.020% * 0.0447% (0.43 1.00 0.02 0.02) = 0.000% HB ILE 19 - QD2 LEU 115 14.92 +/- 0.71 0.007% * 0.0374% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 1479 (1.48, 0.59, 23.43 ppm): 10 chemical-shift based assignments, quality = 0.753, support = 7.14, residual support = 231.1: * O T HG LEU 115 - QD2 LEU 115 2.10 +/- 0.02 65.750% * 72.7830% (0.84 10.00 7.12 231.07) = 84.426% kept O T HB3 LEU 115 - QD2 LEU 115 2.41 +/- 0.35 34.087% * 25.8976% (0.30 10.00 7.30 231.07) = 15.574% kept QB ALA 120 - QD2 LEU 115 6.17 +/- 0.74 0.132% * 0.0728% (0.84 1.00 0.02 0.02) = 0.000% T HB3 LEU 40 - QD2 LEU 115 13.08 +/- 0.99 0.001% * 0.8316% (0.96 10.00 0.02 0.02) = 0.000% T HG LEU 40 - QD2 LEU 115 12.46 +/- 0.81 0.002% * 0.2590% (0.30 10.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 115 8.51 +/- 0.92 0.018% * 0.0187% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD2 LEU 115 11.71 +/- 1.99 0.004% * 0.0345% (0.40 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 115 11.76 +/- 0.85 0.002% * 0.0509% (0.59 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 115 10.51 +/- 0.70 0.004% * 0.0233% (0.27 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 115 16.01 +/- 0.71 0.000% * 0.0286% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 1480 (0.43, 0.59, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 231.1: * O T QD1 LEU 115 - QD2 LEU 115 2.05 +/- 0.06 99.997% * 99.9055% (0.97 10.00 7.24 231.07) = 100.000% kept QG1 VAL 75 - QD2 LEU 115 11.99 +/- 0.75 0.003% * 0.0945% (0.91 1.00 0.02 0.02) = 0.000% Distance limit 2.42 A violated in 0 structures by 0.00 A, kept. Peak 1481 (0.59, 0.59, 23.43 ppm): 1 diagonal assignment: * QD2 LEU 115 - QD2 LEU 115 (0.93) kept Peak 1482 (4.01, 4.01, 60.31 ppm): 1 diagonal assignment: * HA GLN 116 - HA GLN 116 (1.00) kept Peak 1483 (2.37, 4.01, 60.31 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 114.3: * O T HB2 GLN 116 - HA GLN 116 2.87 +/- 0.08 99.733% * 98.6426% (1.00 10.00 5.31 114.32) = 100.000% kept HB2 PRO 58 - HA GLN 116 8.68 +/- 1.30 0.243% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLN 116 11.60 +/- 0.19 0.023% * 0.0952% (0.97 1.00 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLN 116 22.32 +/- 0.73 0.000% * 0.9669% (0.98 10.00 0.02 0.02) = 0.000% T QG GLN 32 - HA GLN 116 25.24 +/- 0.69 0.000% * 0.1952% (0.20 10.00 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 116 23.58 +/- 1.01 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.07 A, kept. Peak 1484 (2.54, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.91, residual support = 114.3: * O T HG2 GLN 116 - HA GLN 116 2.17 +/- 0.44 99.948% * 99.8732% (1.00 10.00 4.91 114.32) = 100.000% kept HB3 PHE 95 - HA GLN 116 8.82 +/- 0.39 0.052% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HA GLN 116 30.71 +/- 0.45 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.03 A, kept. Peak 1485 (4.01, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 114.3: * O T HA GLN 116 - HB2 GLN 116 2.87 +/- 0.08 99.996% * 98.1197% (1.00 10.00 5.31 114.32) = 100.000% kept HA VAL 70 - HB2 GLN 116 18.62 +/- 0.76 0.001% * 0.0981% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 GLN 116 18.55 +/- 0.58 0.001% * 0.0674% (0.69 1.00 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 GLN 116 28.56 +/- 0.58 0.000% * 0.8511% (0.87 10.00 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 GLN 116 29.87 +/- 0.57 0.000% * 0.7125% (0.73 10.00 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 GLN 116 20.66 +/- 0.90 0.001% * 0.0194% (0.20 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 GLN 116 23.04 +/- 0.61 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 GLN 116 26.64 +/- 0.70 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 GLN 116 28.91 +/- 0.78 0.000% * 0.0595% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 1486 (2.37, 2.37, 29.51 ppm): 1 diagonal assignment: * HB2 GLN 116 - HB2 GLN 116 (1.00) kept Peak 1487 (2.54, 2.37, 29.51 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.47, residual support = 114.3: * O T HG2 GLN 116 - HB2 GLN 116 2.83 +/- 0.10 99.962% * 99.8732% (1.00 10.00 5.47 114.32) = 100.000% kept HB3 PHE 95 - HB2 GLN 116 10.61 +/- 0.29 0.038% * 0.0990% (0.99 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 GLN 116 32.75 +/- 0.48 0.000% * 0.0278% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.33 A, kept. Peak 1488 (4.01, 2.54, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.91, residual support = 114.3: * O T HA GLN 116 - HG2 GLN 116 2.17 +/- 0.44 99.998% * 99.5202% (1.00 10.00 4.91 114.32) = 100.000% kept HA VAL 70 - HG2 GLN 116 17.07 +/- 0.79 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG2 GLN 116 16.91 +/- 1.08 0.001% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 GLN 116 18.56 +/- 1.24 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 GLN 116 27.25 +/- 0.75 0.000% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HG2 GLN 116 25.10 +/- 0.74 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% HA SER 48 - HG2 GLN 116 22.83 +/- 1.16 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HG2 GLN 116 28.89 +/- 0.70 0.000% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLN 116 28.98 +/- 0.92 0.000% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1489 (2.37, 2.54, 34.75 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.47, residual support = 114.3: * O T HB2 GLN 116 - HG2 GLN 116 2.83 +/- 0.10 99.392% * 99.6852% (1.00 10.00 5.47 114.32) = 100.000% kept HB2 PRO 58 - HG2 GLN 116 8.02 +/- 1.92 0.598% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 GLN 116 13.40 +/- 0.25 0.009% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 GLN 116 24.00 +/- 0.74 0.000% * 0.0977% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLN 116 24.40 +/- 1.11 0.000% * 0.0447% (0.45 1.00 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLN 116 26.55 +/- 0.78 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.33 A, kept. Peak 1490 (2.54, 2.54, 34.75 ppm): 1 diagonal assignment: * HG2 GLN 116 - HG2 GLN 116 (1.00) kept Peak 1491 (4.24, 4.24, 61.69 ppm): 1 diagonal assignment: * HA SER 117 - HA SER 117 (1.00) kept Peak 1492 (3.93, 4.24, 61.69 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 1.87, residual support = 17.6: * O T QB SER 117 - HA SER 117 2.38 +/- 0.08 98.994% * 97.9314% (1.00 10.00 1.87 17.57) = 99.999% kept HA LYS+ 121 - HA SER 117 6.11 +/- 0.59 0.441% * 0.0875% (0.84 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 117 5.70 +/- 0.27 0.560% * 0.0431% (0.41 1.00 0.02 6.79) = 0.000% HA PHE 60 - HA SER 117 12.66 +/- 0.64 0.005% * 0.0635% (0.61 1.00 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 117 22.66 +/- 0.55 0.000% * 0.9393% (0.90 10.00 0.02 0.02) = 0.000% HB THR 94 - HA SER 117 16.63 +/- 0.42 0.001% * 0.0800% (0.76 1.00 0.02 0.02) = 0.000% T QB SER 48 - HA SER 117 24.79 +/- 0.46 0.000% * 0.6775% (0.65 10.00 0.02 0.02) = 0.000% T QB SER 85 - HA SER 117 23.92 +/- 0.73 0.000% * 0.1616% (0.15 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 117 22.49 +/- 0.69 0.000% * 0.0162% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 1493 (4.24, 3.93, 63.04 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 1.87, residual support = 17.6: * O T HA SER 117 - QB SER 117 2.38 +/- 0.08 99.940% * 99.0687% (1.00 10.00 1.87 17.57) = 100.000% kept T HA1 GLY 51 - QB SER 48 8.62 +/- 0.52 0.047% * 0.0425% (0.04 10.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 117 14.14 +/- 0.58 0.002% * 0.0600% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 13.74 +/- 0.61 0.003% * 0.0398% (0.38 1.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 19.43 +/- 0.62 0.000% * 0.1635% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 12.83 +/- 0.40 0.004% * 0.0103% (0.10 1.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 48 16.12 +/- 0.77 0.001% * 0.0221% (0.21 1.00 0.02 0.02) = 0.000% T HA SER 117 - QB SER 48 24.79 +/- 0.46 0.000% * 0.2755% (0.26 10.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 85 15.11 +/- 0.48 0.002% * 0.0131% (0.12 1.00 0.02 0.02) = 0.000% T HA SER 117 - QB SER 85 23.92 +/- 0.73 0.000% * 0.1635% (0.15 10.00 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 19.10 +/- 0.61 0.000% * 0.0252% (0.02 10.00 0.02 0.02) = 0.000% HB THR 26 - QB SER 117 26.38 +/- 0.53 0.000% * 0.0848% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 48 20.17 +/- 0.67 0.000% * 0.0156% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 18.68 +/- 0.60 0.000% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 85 24.71 +/- 0.29 0.000% * 0.0093% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 1494 (3.93, 3.93, 63.04 ppm): 3 diagonal assignments: * QB SER 117 - QB SER 117 (1.00) kept QB SER 48 - QB SER 48 (0.17) kept QB SER 85 - QB SER 85 (0.02) kept Peak 1497 (3.69, 3.69, 66.88 ppm): 1 diagonal assignment: * HA ILE 119 - HA ILE 119 (1.00) kept Peak 1498 (2.03, 3.69, 66.88 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.43, residual support = 248.3: * O T HB ILE 119 - HA ILE 119 2.88 +/- 0.05 99.933% * 99.2403% (0.87 10.00 6.43 248.34) = 100.000% kept HB2 LYS+ 111 - HA ILE 119 11.82 +/- 0.45 0.022% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HA ILE 119 13.91 +/- 1.53 0.011% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 108 - HA ILE 119 12.92 +/- 0.27 0.013% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HA ILE 119 13.90 +/- 0.55 0.008% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ILE 119 17.47 +/- 0.81 0.002% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HA ILE 119 17.61 +/- 0.94 0.002% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA ILE 119 16.45 +/- 0.97 0.003% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA ILE 119 16.45 +/- 0.67 0.003% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HA ILE 119 19.54 +/- 0.79 0.001% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA ILE 119 18.37 +/- 0.90 0.002% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ILE 119 26.82 +/- 0.62 0.000% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1499 (0.96, 3.69, 66.88 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.75, residual support = 248.3: * O T QG2 ILE 119 - HA ILE 119 2.87 +/- 0.10 96.731% * 99.7168% (1.00 10.00 6.75 248.34) = 99.999% kept QD1 LEU 67 - HA ILE 119 6.54 +/- 2.49 2.933% * 0.0197% (0.20 1.00 0.02 0.02) = 0.001% QD2 LEU 40 - HA ILE 119 7.86 +/- 0.55 0.253% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HA ILE 119 12.16 +/- 0.91 0.020% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA ILE 119 10.38 +/- 0.40 0.046% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 119 12.74 +/- 0.56 0.013% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 119 15.78 +/- 0.85 0.004% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.04 A, kept. Peak 1500 (2.26, 3.69, 66.88 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.51, residual support = 248.3: * O T HG12 ILE 119 - HA ILE 119 2.40 +/- 0.18 99.758% * 99.4466% (1.00 10.00 6.51 248.34) = 100.000% kept HB2 ASP- 105 - HA ILE 119 6.84 +/- 0.44 0.210% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA ILE 119 11.07 +/- 0.96 0.016% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ILE 119 10.77 +/- 0.61 0.013% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA ILE 119 16.42 +/- 1.30 0.001% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QG GLN 90 - HA ILE 119 18.71 +/- 1.29 0.001% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HA ILE 119 19.01 +/- 0.72 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA ILE 119 19.95 +/- 0.82 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ILE 119 23.25 +/- 0.80 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ILE 119 21.59 +/- 0.82 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - HA ILE 119 26.07 +/- 2.18 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 1501 (1.12, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.83, residual support = 248.3: * O T HG13 ILE 119 - HA ILE 119 2.47 +/- 0.21 97.784% * 99.6771% (1.00 10.00 5.83 248.34) = 100.000% kept QG1 VAL 107 - HA ILE 119 4.94 +/- 0.20 1.656% * 0.0154% (0.15 1.00 0.02 0.26) = 0.000% HG2 LYS+ 121 - HA ILE 119 6.94 +/- 0.56 0.268% * 0.0308% (0.31 1.00 0.02 1.19) = 0.000% QG2 VAL 107 - HA ILE 119 6.63 +/- 0.27 0.273% * 0.0154% (0.15 1.00 0.02 0.26) = 0.000% HD3 LYS+ 112 - HA ILE 119 10.67 +/- 0.87 0.017% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA ILE 119 16.28 +/- 0.47 0.001% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA ILE 119 18.14 +/- 0.63 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HA ILE 119 20.11 +/- 1.23 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 1502 (1.02, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.83, residual support = 248.3: * T QD1 ILE 119 - HA ILE 119 3.67 +/- 0.06 99.292% * 99.2846% (0.97 10.00 5.83 248.34) = 99.999% kept HB2 LEU 104 - HA ILE 119 8.84 +/- 0.27 0.520% * 0.0747% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA ILE 119 10.62 +/- 0.25 0.173% * 0.0582% (0.57 1.00 0.02 0.02) = 0.000% T HB VAL 75 - HA ILE 119 15.96 +/- 0.61 0.015% * 0.5824% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.48 A, kept. Peak 1503 (3.69, 2.03, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.41, residual support = 244.3: * O T HA ILE 119 - HB ILE 119 2.88 +/- 0.05 98.021% * 50.8167% (0.87 10.00 6.43 248.34) = 98.099% kept T HA THR 118 - HB ILE 119 5.53 +/- 0.05 1.968% * 49.0416% (0.84 10.00 5.16 38.11) = 1.901% kept HA2 GLY 109 - HB ILE 119 13.91 +/- 0.33 0.008% * 0.0369% (0.63 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB ILE 119 19.29 +/- 0.60 0.001% * 0.0456% (0.78 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB ILE 119 22.85 +/- 0.72 0.000% * 0.0504% (0.86 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB ILE 119 18.60 +/- 0.64 0.001% * 0.0089% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 1504 (2.03, 2.03, 38.31 ppm): 1 diagonal assignment: * HB ILE 119 - HB ILE 119 (0.75) kept Peak 1505 (0.96, 2.03, 38.31 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 6.31, residual support = 248.3: * O T QG2 ILE 119 - HB ILE 119 2.13 +/- 0.00 99.912% * 99.7168% (0.87 10.00 6.31 248.34) = 100.000% kept QD1 LEU 67 - HB ILE 119 8.25 +/- 2.33 0.072% * 0.0197% (0.17 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB ILE 119 13.60 +/- 0.98 0.002% * 0.0943% (0.82 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HB ILE 119 10.19 +/- 0.54 0.009% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB ILE 119 11.88 +/- 0.38 0.003% * 0.0277% (0.24 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 119 14.46 +/- 0.64 0.001% * 0.0865% (0.75 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 119 15.83 +/- 0.83 0.001% * 0.0374% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 1506 (2.26, 2.03, 38.31 ppm): 11 chemical-shift based assignments, quality = 0.867, support = 5.84, residual support = 248.3: * O T HG12 ILE 119 - HB ILE 119 2.51 +/- 0.11 99.889% * 99.4466% (0.87 10.00 5.84 248.34) = 100.000% kept HB2 ASP- 105 - HB ILE 119 8.25 +/- 0.29 0.084% * 0.0307% (0.27 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB ILE 119 11.34 +/- 0.81 0.015% * 0.0643% (0.56 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB ILE 119 12.35 +/- 0.99 0.009% * 0.0760% (0.66 1.00 0.02 0.02) = 0.000% QG GLN 90 - HB ILE 119 18.78 +/- 1.41 0.001% * 0.0831% (0.72 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB ILE 119 17.94 +/- 0.81 0.001% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HB ILE 119 17.86 +/- 1.17 0.001% * 0.0523% (0.46 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HB ILE 119 21.03 +/- 0.85 0.000% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB ILE 119 25.10 +/- 0.92 0.000% * 0.0796% (0.69 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB ILE 119 21.63 +/- 0.98 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% QB MET 11 - HB ILE 119 27.37 +/- 1.98 0.000% * 0.0153% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 1507 (1.12, 2.03, 38.31 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 5.44, residual support = 248.3: * O T HG13 ILE 119 - HB ILE 119 3.02 +/- 0.03 90.131% * 99.4020% (0.87 10.00 5.44 248.34) = 99.984% kept T QG1 VAL 107 - HB ILE 119 4.63 +/- 0.21 7.263% * 0.1534% (0.13 10.00 0.02 0.26) = 0.012% T QG2 VAL 107 - HB ILE 119 5.71 +/- 0.27 2.061% * 0.1534% (0.13 10.00 0.02 0.26) = 0.004% HD3 LYS+ 112 - HB ILE 119 7.85 +/- 0.88 0.370% * 0.0523% (0.46 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB ILE 119 8.62 +/- 0.24 0.170% * 0.0307% (0.27 1.00 0.02 1.19) = 0.000% QB ALA 20 - HB ILE 119 16.65 +/- 0.60 0.003% * 0.0683% (0.60 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB ILE 119 20.47 +/- 0.57 0.001% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HB ILE 119 21.13 +/- 1.35 0.001% * 0.0409% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 1508 (1.02, 2.03, 38.31 ppm): 4 chemical-shift based assignments, quality = 0.837, support = 5.44, residual support = 248.3: * O T QD1 ILE 119 - HB ILE 119 2.26 +/- 0.10 99.983% * 99.2846% (0.84 10.00 5.44 248.34) = 100.000% kept T QG2 VAL 108 - HB ILE 119 10.63 +/- 0.26 0.010% * 0.5824% (0.49 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB ILE 119 11.35 +/- 0.21 0.006% * 0.0747% (0.63 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 119 16.60 +/- 0.73 0.001% * 0.0582% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 1509 (3.69, 0.96, 17.56 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 6.72, residual support = 247.4: * O T HA ILE 119 - QG2 ILE 119 2.87 +/- 0.10 98.443% * 80.4062% (1.00 10.00 6.75 248.34) = 99.624% kept HA THR 118 - QG2 ILE 119 5.80 +/- 0.14 1.542% * 19.3695% (0.97 1.00 4.99 38.11) = 0.376% HA2 GLY 109 - QG2 ILE 119 13.50 +/- 0.30 0.009% * 0.0584% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 84 - QG2 ILE 119 17.56 +/- 0.57 0.002% * 0.0721% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 ILE 119 20.19 +/- 0.68 0.001% * 0.0797% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 75 - QG2 ILE 119 16.37 +/- 0.71 0.003% * 0.0141% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1510 (2.03, 0.96, 17.56 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.31, residual support = 248.3: * O T HB ILE 119 - QG2 ILE 119 2.13 +/- 0.00 99.973% * 99.2403% (0.87 10.00 6.31 248.34) = 100.000% kept HB3 PRO 68 - QG2 ILE 119 11.37 +/- 1.59 0.008% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG2 ILE 119 10.05 +/- 0.46 0.009% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - QG2 ILE 119 12.59 +/- 0.18 0.002% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QG2 ILE 119 12.17 +/- 0.50 0.003% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QG2 ILE 119 13.57 +/- 0.78 0.002% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 ILE 119 14.47 +/- 0.82 0.001% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG2 ILE 119 14.09 +/- 0.82 0.001% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 ILE 119 16.42 +/- 1.04 0.001% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 ILE 119 16.94 +/- 0.81 0.000% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 ILE 119 17.88 +/- 1.06 0.000% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 ILE 119 24.25 +/- 0.85 0.000% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 1511 (0.96, 0.96, 17.56 ppm): 1 diagonal assignment: * QG2 ILE 119 - QG2 ILE 119 (1.00) kept Peak 1512 (2.26, 0.96, 17.56 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.15, residual support = 248.3: * O T HG12 ILE 119 - QG2 ILE 119 3.22 +/- 0.04 99.360% * 99.4466% (1.00 10.00 6.15 248.34) = 100.000% kept HB2 ASP- 105 - QG2 ILE 119 8.28 +/- 0.29 0.352% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - QG2 ILE 119 10.09 +/- 1.06 0.139% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - QG2 ILE 119 10.21 +/- 0.80 0.115% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QG2 ILE 119 14.18 +/- 1.01 0.015% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QG GLN 90 - QG2 ILE 119 17.12 +/- 1.05 0.005% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QG2 ILE 119 16.63 +/- 0.60 0.005% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 119 16.93 +/- 0.79 0.005% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 ILE 119 21.19 +/- 1.00 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 ILE 119 19.03 +/- 0.95 0.002% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 119 22.04 +/- 1.51 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1513 (1.12, 0.96, 17.56 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 248.3: * O T HG13 ILE 119 - QG2 ILE 119 2.45 +/- 0.11 98.541% * 99.6771% (1.00 10.00 5.75 248.34) = 100.000% kept QG1 VAL 107 - QG2 ILE 119 5.56 +/- 0.15 0.762% * 0.0154% (0.15 1.00 0.02 0.26) = 0.000% HD3 LYS+ 112 - QG2 ILE 119 7.16 +/- 0.85 0.220% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 ILE 119 6.43 +/- 0.22 0.327% * 0.0154% (0.15 1.00 0.02 0.26) = 0.000% HG2 LYS+ 121 - QG2 ILE 119 7.33 +/- 0.22 0.145% * 0.0308% (0.31 1.00 0.02 1.19) = 0.000% QB ALA 20 - QG2 ILE 119 14.11 +/- 0.68 0.003% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 ILE 119 17.48 +/- 0.71 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 ILE 119 18.44 +/- 1.14 0.001% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 1514 (1.02, 0.96, 17.56 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.75, residual support = 248.3: * T QD1 ILE 119 - QG2 ILE 119 2.04 +/- 0.22 99.984% * 99.8078% (0.97 10.00 5.75 248.34) = 100.000% kept HB2 LEU 104 - QG2 ILE 119 10.10 +/- 0.31 0.009% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 ILE 119 10.47 +/- 0.20 0.007% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - QG2 ILE 119 14.90 +/- 0.77 0.001% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.02 A, kept. Peak 1515 (3.69, 2.26, 30.83 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 6.49, residual support = 247.3: * O T HA ILE 119 - HG12 ILE 119 2.40 +/- 0.18 99.569% * 50.8167% (1.00 10.00 6.51 248.34) = 99.589% kept T HA THR 118 - HG12 ILE 119 6.08 +/- 0.23 0.426% * 49.0416% (0.97 10.00 5.16 38.11) = 0.411% HA2 GLY 109 - HG12 ILE 119 13.56 +/- 0.56 0.004% * 0.0369% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 84 - HG12 ILE 119 17.42 +/- 0.61 0.001% * 0.0456% (0.90 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HG12 ILE 119 21.91 +/- 0.78 0.000% * 0.0504% (0.99 1.00 0.02 0.02) = 0.000% HA VAL 75 - HG12 ILE 119 16.43 +/- 0.53 0.001% * 0.0089% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 1516 (2.03, 2.26, 30.83 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.84, residual support = 248.3: * O T HB ILE 119 - HG12 ILE 119 2.51 +/- 0.11 99.953% * 98.6651% (0.87 10.00 5.84 248.34) = 100.000% kept T HB2 ARG+ 54 - HG12 ILE 119 16.13 +/- 1.01 0.001% * 0.6440% (0.57 10.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG12 ILE 119 10.77 +/- 0.73 0.017% * 0.0554% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG12 ILE 119 11.88 +/- 0.49 0.009% * 0.0736% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG12 ILE 119 11.77 +/- 0.59 0.010% * 0.0316% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 119 14.34 +/- 1.06 0.003% * 0.0911% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG12 ILE 119 17.22 +/- 0.96 0.001% * 0.0987% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG12 ILE 119 15.31 +/- 0.76 0.002% * 0.0468% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG12 ILE 119 18.65 +/- 1.10 0.001% * 0.1050% (0.92 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG12 ILE 119 18.99 +/- 0.86 0.001% * 0.1137% (1.00 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG12 ILE 119 16.30 +/- 0.89 0.001% * 0.0468% (0.41 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 119 26.03 +/- 0.69 0.000% * 0.0284% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1517 (0.96, 2.26, 30.83 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.15, residual support = 248.3: * O T QG2 ILE 119 - HG12 ILE 119 3.22 +/- 0.04 97.143% * 99.7168% (1.00 10.00 6.15 248.34) = 99.999% kept QD1 LEU 67 - HG12 ILE 119 7.14 +/- 2.31 2.442% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG12 ILE 119 8.84 +/- 0.77 0.266% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG12 ILE 119 12.33 +/- 1.02 0.036% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG12 ILE 119 12.66 +/- 0.56 0.027% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG12 ILE 119 10.87 +/- 0.53 0.069% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 119 13.87 +/- 0.82 0.017% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.31 A, kept. Peak 1518 (2.26, 2.26, 30.83 ppm): 1 diagonal assignment: * HG12 ILE 119 - HG12 ILE 119 (1.00) kept Peak 1519 (1.12, 2.26, 30.83 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.39, residual support = 248.3: * O T HG13 ILE 119 - HG12 ILE 119 1.75 +/- 0.00 99.365% * 99.6771% (1.00 10.00 5.39 248.34) = 100.000% kept QG1 VAL 107 - HG12 ILE 119 4.37 +/- 0.41 0.485% * 0.0154% (0.15 1.00 0.02 0.26) = 0.000% QG2 VAL 107 - HG12 ILE 119 5.40 +/- 0.54 0.138% * 0.0154% (0.15 1.00 0.02 0.26) = 0.000% HD3 LYS+ 112 - HG12 ILE 119 9.28 +/- 1.04 0.006% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HG12 ILE 119 9.08 +/- 0.53 0.006% * 0.0308% (0.31 1.00 0.02 1.19) = 0.000% QB ALA 20 - HG12 ILE 119 14.91 +/- 0.46 0.000% * 0.0685% (0.69 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HG12 ILE 119 18.27 +/- 0.64 0.000% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HG12 ILE 119 19.26 +/- 1.32 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 1520 (1.02, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.39, residual support = 248.3: * O T QD1 ILE 119 - HG12 ILE 119 2.14 +/- 0.01 99.979% * 99.8078% (0.97 10.00 5.39 248.34) = 100.000% kept HB2 LEU 104 - HG12 ILE 119 10.14 +/- 0.48 0.009% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HG12 ILE 119 9.85 +/- 0.41 0.011% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 119 14.45 +/- 0.67 0.001% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1521 (3.69, 1.12, 30.83 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.83, residual support = 248.3: * O T HA ILE 119 - HG13 ILE 119 2.47 +/- 0.21 99.790% * 98.7713% (1.00 10.00 5.83 248.34) = 99.998% kept T HA THR 118 - HG13 ILE 119 7.00 +/- 0.20 0.206% * 0.9532% (0.97 10.00 0.02 38.11) = 0.002% HA2 GLY 109 - HG13 ILE 119 15.13 +/- 0.53 0.002% * 0.0717% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 84 - HG13 ILE 119 18.51 +/- 0.78 0.001% * 0.0886% (0.90 1.00 0.02 0.02) = 0.000% HA VAL 75 - HG13 ILE 119 16.91 +/- 0.79 0.001% * 0.0173% (0.18 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HG13 ILE 119 22.77 +/- 0.88 0.000% * 0.0979% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1522 (2.03, 1.12, 30.83 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.44, residual support = 248.3: * O T HB ILE 119 - HG13 ILE 119 3.02 +/- 0.03 99.899% * 99.2403% (0.87 10.00 5.44 248.34) = 100.000% kept HB3 PRO 68 - HG13 ILE 119 12.89 +/- 1.15 0.020% * 0.0916% (0.80 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG13 ILE 119 12.24 +/- 0.60 0.024% * 0.0557% (0.49 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG13 ILE 119 13.47 +/- 0.56 0.013% * 0.0740% (0.65 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG13 ILE 119 12.86 +/- 0.64 0.018% * 0.0318% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG13 ILE 119 14.43 +/- 0.74 0.009% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG13 ILE 119 17.00 +/- 1.06 0.003% * 0.0992% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG13 ILE 119 15.30 +/- 0.82 0.006% * 0.0470% (0.41 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG13 ILE 119 16.74 +/- 0.97 0.004% * 0.0648% (0.57 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG13 ILE 119 18.74 +/- 1.05 0.002% * 0.1144% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG13 ILE 119 18.52 +/- 0.90 0.002% * 0.1056% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 119 26.23 +/- 0.93 0.000% * 0.0285% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 1523 (0.96, 1.12, 30.83 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.75, residual support = 248.3: * O T QG2 ILE 119 - HG13 ILE 119 2.45 +/- 0.11 98.217% * 99.7168% (1.00 10.00 5.75 248.34) = 100.000% kept QD1 LEU 67 - HG13 ILE 119 6.09 +/- 2.23 1.708% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HG13 ILE 119 8.74 +/- 0.58 0.051% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG13 ILE 119 12.13 +/- 0.74 0.007% * 0.0865% (0.87 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HG13 ILE 119 13.17 +/- 0.97 0.005% * 0.0943% (0.95 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG13 ILE 119 11.70 +/- 0.50 0.009% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 119 14.07 +/- 0.87 0.003% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 1524 (2.26, 1.12, 30.83 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.39, residual support = 248.3: * O T HG12 ILE 119 - HG13 ILE 119 1.75 +/- 0.00 99.982% * 99.4466% (1.00 10.00 5.39 248.34) = 100.000% kept HB3 PHE 72 - HG13 ILE 119 9.59 +/- 1.06 0.005% * 0.0760% (0.76 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG13 ILE 119 9.53 +/- 0.85 0.005% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HG13 ILE 119 8.78 +/- 0.53 0.007% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HG13 ILE 119 15.31 +/- 1.19 0.000% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QG GLN 90 - HG13 ILE 119 18.58 +/- 1.07 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG13 ILE 119 18.45 +/- 0.74 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HG13 ILE 119 18.52 +/- 0.83 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HG13 ILE 119 22.65 +/- 1.05 0.000% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG13 ILE 119 20.34 +/- 1.08 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - HG13 ILE 119 24.90 +/- 1.93 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1525 (1.12, 1.12, 30.83 ppm): 1 diagonal assignment: * HG13 ILE 119 - HG13 ILE 119 (1.00) kept Peak 1526 (1.02, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.0, residual support = 248.3: * O T QD1 ILE 119 - HG13 ILE 119 2.14 +/- 0.01 99.987% * 99.8078% (0.97 10.00 5.00 248.34) = 100.000% kept HB2 LEU 104 - HG13 ILE 119 10.58 +/- 0.44 0.007% * 0.0751% (0.73 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HG13 ILE 119 11.18 +/- 0.45 0.005% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG13 ILE 119 15.13 +/- 0.91 0.001% * 0.0586% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 1527 (3.69, 1.02, 16.06 ppm): 6 chemical-shift based assignments, quality = 0.959, support = 5.79, residual support = 246.7: * T HA ILE 119 - QD1 ILE 119 3.67 +/- 0.06 96.921% * 81.7003% (0.97 10.00 5.83 248.34) = 99.345% kept HA THR 118 - QD1 ILE 119 6.63 +/- 0.33 2.909% * 17.9430% (0.93 1.00 4.55 38.11) = 0.655% HA2 GLY 109 - QD1 ILE 119 11.48 +/- 0.41 0.105% * 0.0593% (0.70 1.00 0.02 0.02) = 0.000% T HA VAL 75 - QD1 ILE 119 13.87 +/- 0.78 0.036% * 0.1431% (0.17 10.00 0.02 0.02) = 0.000% HA ALA 84 - QD1 ILE 119 15.34 +/- 0.79 0.019% * 0.0733% (0.87 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QD1 ILE 119 17.48 +/- 0.72 0.009% * 0.0810% (0.96 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 1528 (2.03, 1.02, 16.06 ppm): 12 chemical-shift based assignments, quality = 0.837, support = 5.44, residual support = 248.3: * O T HB ILE 119 - QD1 ILE 119 2.26 +/- 0.10 99.924% * 98.5836% (0.84 10.00 5.44 248.34) = 100.000% kept T HB VAL 108 - QD1 ILE 119 10.82 +/- 0.56 0.009% * 0.7352% (0.62 10.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 ILE 119 8.98 +/- 0.41 0.027% * 0.0553% (0.47 1.00 0.02 0.02) = 0.000% HB2 PRO 93 - QD1 ILE 119 9.44 +/- 0.58 0.020% * 0.0316% (0.27 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 119 11.82 +/- 0.99 0.006% * 0.0910% (0.77 1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - QD1 ILE 119 12.12 +/- 0.80 0.005% * 0.0643% (0.55 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 ILE 119 12.05 +/- 0.56 0.005% * 0.0467% (0.40 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QD1 ILE 119 15.12 +/- 0.88 0.001% * 0.0986% (0.84 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QD1 ILE 119 13.57 +/- 0.65 0.002% * 0.0467% (0.40 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QD1 ILE 119 16.42 +/- 0.90 0.001% * 0.1137% (0.97 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QD1 ILE 119 17.22 +/- 0.94 0.001% * 0.1049% (0.89 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 ILE 119 22.40 +/- 0.83 0.000% * 0.0283% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1529 (0.96, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.75, residual support = 248.3: * T QG2 ILE 119 - QD1 ILE 119 2.04 +/- 0.22 99.656% * 99.7168% (0.97 10.00 5.75 248.34) = 100.000% kept QD1 LEU 67 - QD1 ILE 119 6.39 +/- 1.71 0.284% * 0.0197% (0.19 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD1 ILE 119 8.77 +/- 0.62 0.034% * 0.0175% (0.17 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 ILE 119 11.72 +/- 1.03 0.006% * 0.0943% (0.91 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - QD1 ILE 119 11.05 +/- 0.65 0.006% * 0.0865% (0.84 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 ILE 119 10.62 +/- 0.62 0.009% * 0.0277% (0.27 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 ILE 119 11.12 +/- 0.74 0.005% * 0.0374% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.02 A, kept. Peak 1530 (2.26, 1.02, 16.06 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.39, residual support = 248.3: * O T HG12 ILE 119 - QD1 ILE 119 2.14 +/- 0.01 99.852% * 99.4466% (0.97 10.00 5.39 248.34) = 100.000% kept HB2 ASP- 44 - QD1 ILE 119 7.74 +/- 0.90 0.074% * 0.0643% (0.62 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - QD1 ILE 119 8.56 +/- 0.90 0.033% * 0.0760% (0.74 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QD1 ILE 119 8.24 +/- 0.59 0.035% * 0.0307% (0.30 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QD1 ILE 119 13.57 +/- 0.95 0.002% * 0.0523% (0.51 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QD1 ILE 119 14.16 +/- 0.58 0.001% * 0.0683% (0.66 1.00 0.02 0.02) = 0.000% QG GLN 90 - QD1 ILE 119 15.06 +/- 1.00 0.001% * 0.0831% (0.81 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QD1 ILE 119 15.87 +/- 0.75 0.001% * 0.0683% (0.66 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QD1 ILE 119 19.68 +/- 0.97 0.000% * 0.0796% (0.77 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QD1 ILE 119 16.32 +/- 1.02 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% QB MET 11 - QD1 ILE 119 21.40 +/- 1.60 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.00 A, kept. Peak 1531 (1.12, 1.02, 16.06 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 5.0, residual support = 248.3: * O T HG13 ILE 119 - QD1 ILE 119 2.14 +/- 0.01 97.781% * 99.6771% (0.97 10.00 5.00 248.34) = 100.000% kept QG1 VAL 107 - QD1 ILE 119 4.64 +/- 0.46 1.246% * 0.0154% (0.15 1.00 0.02 0.26) = 0.000% QG2 VAL 107 - QD1 ILE 119 4.88 +/- 0.32 0.760% * 0.0154% (0.15 1.00 0.02 0.26) = 0.000% HD3 LYS+ 112 - QD1 ILE 119 6.33 +/- 0.79 0.192% * 0.0524% (0.51 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 ILE 119 9.15 +/- 0.34 0.017% * 0.0308% (0.30 1.00 0.02 1.19) = 0.000% QB ALA 20 - QD1 ILE 119 12.13 +/- 0.56 0.003% * 0.0685% (0.66 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD1 ILE 119 16.55 +/- 0.67 0.000% * 0.0995% (0.96 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QD1 ILE 119 16.68 +/- 1.24 0.000% * 0.0410% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1532 (1.02, 1.02, 16.06 ppm): 1 diagonal assignment: * QD1 ILE 119 - QD1 ILE 119 (0.93) kept Peak 1533 (3.95, 3.95, 55.35 ppm): 1 diagonal assignment: * HA ALA 120 - HA ALA 120 (1.00) kept Peak 1534 (1.48, 3.95, 55.35 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 2.08, residual support = 11.7: * O T QB ALA 120 - HA ALA 120 2.12 +/- 0.02 99.788% * 99.2082% (0.95 10.00 2.08 11.65) = 100.000% kept T HD2 LYS+ 121 - HA ALA 120 6.28 +/- 0.46 0.164% * 0.1618% (0.15 10.00 0.02 1.47) = 0.000% HG LEU 115 - HA ALA 120 9.88 +/- 1.03 0.013% * 0.0992% (0.95 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA ALA 120 10.52 +/- 3.00 0.018% * 0.0552% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 120 10.14 +/- 0.59 0.009% * 0.0431% (0.41 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA ALA 120 12.46 +/- 0.97 0.003% * 0.1046% (1.00 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA ALA 120 14.16 +/- 0.74 0.001% * 0.2075% (0.20 10.00 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 120 11.72 +/- 1.19 0.004% * 0.0431% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ALA 120 19.27 +/- 0.80 0.000% * 0.0510% (0.49 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA ALA 120 21.68 +/- 0.73 0.000% * 0.0262% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1535 (3.95, 1.48, 18.41 ppm): 10 chemical-shift based assignments, quality = 0.942, support = 2.07, residual support = 11.6: * O T HA ALA 120 - QB ALA 120 2.12 +/- 0.02 96.365% * 85.8322% (0.95 10.00 2.08 11.65) = 99.569% kept HA LYS+ 121 - QB ALA 120 3.87 +/- 0.05 2.610% * 13.6967% (0.72 1.00 4.18 1.47) = 0.430% QB SER 117 - QB ALA 120 4.58 +/- 0.25 1.021% * 0.0353% (0.39 1.00 0.02 6.79) = 0.000% HA LYS+ 65 - QB ALA 120 13.31 +/- 0.35 0.002% * 0.0656% (0.72 1.00 0.02 0.02) = 0.000% HB THR 94 - QB ALA 120 15.45 +/- 0.44 0.001% * 0.0717% (0.79 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 120 16.89 +/- 0.59 0.000% * 0.0717% (0.79 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QB ALA 120 20.20 +/- 0.70 0.000% * 0.0590% (0.65 1.00 0.02 0.02) = 0.000% QB SER 48 - QB ALA 120 21.74 +/- 0.47 0.000% * 0.0792% (0.87 1.00 0.02 0.02) = 0.000% QB SER 85 - QB ALA 120 21.38 +/- 0.50 0.000% * 0.0717% (0.79 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 120 18.98 +/- 0.68 0.000% * 0.0170% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.61 A violated in 0 structures by 0.00 A, kept. Peak 1536 (1.48, 1.48, 18.41 ppm): 1 diagonal assignment: * QB ALA 120 - QB ALA 120 (0.89) kept Peak 1537 (3.94, 3.94, 58.66 ppm): 2 diagonal assignments: * HA LYS+ 121 - HA LYS+ 121 (1.00) kept HA LYS+ 65 - HA LYS+ 65 (0.02) kept Peak 1538 (1.66, 3.94, 58.66 ppm): 20 chemical-shift based assignments, quality = 0.962, support = 8.16, residual support = 313.1: * O T HB2 LYS+ 121 - HA LYS+ 121 2.91 +/- 0.07 58.899% * 91.1605% (1.00 10.00 8.30 319.58) = 95.991% kept T QD LYS+ 65 - HA LYS+ 65 3.20 +/- 0.56 39.187% * 5.7090% (0.06 10.00 4.75 158.81) = 4.000% kept T HB2 LEU 123 - HA LYS+ 121 5.28 +/- 0.67 1.863% * 0.2814% (0.31 10.00 0.02 2.36) = 0.009% T QD LYS+ 102 - HA LYS+ 121 15.20 +/- 1.31 0.003% * 0.4796% (0.53 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 121 17.30 +/- 0.68 0.001% * 0.9096% (1.00 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 17.51 +/- 0.86 0.001% * 0.8176% (0.90 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 16.52 +/- 0.48 0.002% * 0.2535% (0.28 10.00 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 65 13.80 +/- 0.88 0.006% * 0.0177% (0.02 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HA LYS+ 65 16.71 +/- 0.65 0.002% * 0.0572% (0.06 10.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 16.56 +/- 0.43 0.002% * 0.0281% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 65 10.89 +/- 0.59 0.022% * 0.0018% (0.02 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 19.78 +/- 0.70 0.001% * 0.0553% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 19.60 +/- 0.85 0.001% * 0.0513% (0.06 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 12.86 +/- 1.00 0.009% * 0.0035% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 20.45 +/- 0.41 0.000% * 0.0311% (0.34 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 24.67 +/- 0.60 0.000% * 0.0894% (0.98 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 23.03 +/- 0.95 0.000% * 0.0301% (0.03 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 24.60 +/- 0.77 0.000% * 0.0159% (0.02 10.00 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 22.81 +/- 0.59 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 19.39 +/- 1.07 0.001% * 0.0020% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1539 (1.15, 3.94, 58.66 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.36, residual support = 319.6: * O T HG2 LYS+ 121 - HA LYS+ 121 2.45 +/- 0.49 99.819% * 99.6412% (1.00 10.00 7.36 319.58) = 100.000% kept QG2 VAL 107 - HA LYS+ 121 10.10 +/- 0.19 0.034% * 0.0920% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA LYS+ 121 8.56 +/- 0.22 0.101% * 0.0308% (0.31 1.00 0.02 1.19) = 0.000% HG13 ILE 103 - HA LYS+ 121 14.53 +/- 0.67 0.004% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HA LYS+ 65 18.15 +/- 1.21 0.002% * 0.0625% (0.06 10.00 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 65 12.18 +/- 0.44 0.012% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA LYS+ 65 10.75 +/- 0.53 0.022% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 121 21.24 +/- 0.45 0.000% * 0.0798% (0.80 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HA LYS+ 65 14.59 +/- 0.68 0.004% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 121 20.76 +/- 0.90 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HA LYS+ 65 21.14 +/- 0.78 0.000% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 65 19.90 +/- 0.74 0.001% * 0.0017% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.01 A, kept. Peak 1540 (0.80, 3.94, 58.66 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.77, residual support = 319.6: * O T HG3 LYS+ 121 - HA LYS+ 121 3.48 +/- 0.22 97.906% * 99.4380% (1.00 10.00 6.77 319.58) = 99.999% kept QD2 LEU 123 - HA LYS+ 121 7.03 +/- 0.12 1.525% * 0.0484% (0.49 1.00 0.02 2.36) = 0.001% T QD2 LEU 73 - HA LYS+ 121 15.49 +/- 1.17 0.014% * 0.3392% (0.34 10.00 0.02 0.02) = 0.000% T QD2 LEU 73 - HA LYS+ 65 10.26 +/- 0.63 0.172% * 0.0213% (0.02 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA LYS+ 121 12.31 +/- 0.54 0.055% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 65 9.44 +/- 0.75 0.283% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LYS+ 65 18.61 +/- 1.27 0.005% * 0.0624% (0.06 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA LYS+ 65 13.29 +/- 0.48 0.034% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 121 21.28 +/- 1.03 0.002% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 65 19.13 +/- 0.85 0.004% * 0.0014% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.01 A, kept. Peak 1541 (1.50, 3.94, 58.66 ppm): 20 chemical-shift based assignments, quality = 0.489, support = 7.9, residual support = 309.6: O T HB3 LYS+ 121 - HA LYS+ 121 2.55 +/- 0.28 62.634% * 21.3664% (0.31 10.00 8.22 319.58) = 65.585% kept * T HD2 LYS+ 121 - HA LYS+ 121 3.87 +/- 0.48 8.351% * 69.2258% (1.00 10.00 7.76 319.58) = 28.332% kept O T HG2 LYS+ 65 - HA LYS+ 65 3.05 +/- 0.46 28.212% * 4.3065% (0.06 10.00 5.27 158.81) = 5.954% kept T QD LYS+ 66 - HA LYS+ 65 5.61 +/- 0.57 0.757% * 3.4792% (0.05 10.00 5.49 26.93) = 0.129% T QD LYS+ 66 - HA LYS+ 121 12.41 +/- 0.88 0.006% * 0.5543% (0.80 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.90 +/- 0.70 0.001% * 0.6861% (0.99 10.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 10.44 +/- 0.67 0.015% * 0.0214% (0.31 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 11.92 +/- 0.74 0.006% * 0.0121% (0.18 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.31 +/- 0.84 0.000% * 0.1370% (0.20 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.31 +/- 0.41 0.002% * 0.0154% (0.22 1.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 16.93 +/- 1.46 0.001% * 0.0434% (0.06 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 13.54 +/- 0.82 0.003% * 0.0086% (0.01 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.56 +/- 0.81 0.005% * 0.0033% (0.05 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 21.23 +/- 0.62 0.000% * 0.0529% (0.76 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.29 +/- 0.67 0.000% * 0.0668% (0.97 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 17.55 +/- 0.97 0.001% * 0.0134% (0.02 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.55 +/- 0.52 0.001% * 0.0042% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 12.99 +/- 1.03 0.004% * 0.0008% (0.01 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 18.67 +/- 0.93 0.000% * 0.0013% (0.02 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 21.34 +/- 0.67 0.000% * 0.0010% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1542 (2.75, 3.94, 58.66 ppm): 10 chemical-shift based assignments, quality = 0.977, support = 6.59, residual support = 282.3: * QE LYS+ 121 - HA LYS+ 121 4.26 +/- 0.89 81.181% * 58.2838% (1.00 6.73 319.58) = 86.048% kept HB3 HIS 122 - HA LYS+ 121 5.78 +/- 0.16 18.504% * 41.4590% (0.84 5.73 52.30) = 13.952% kept HB3 HIS 122 - HA LYS+ 65 12.58 +/- 1.54 0.215% * 0.0091% (0.05 0.02 0.02) = 0.000% QE LYS+ 121 - HA LYS+ 65 16.39 +/- 1.58 0.055% * 0.0109% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 121 23.95 +/- 1.07 0.004% * 0.1189% (0.69 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 65 16.91 +/- 0.86 0.031% * 0.0075% (0.04 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 121 25.62 +/- 0.67 0.002% * 0.0776% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 121 29.67 +/- 0.40 0.001% * 0.0267% (0.15 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 65 23.35 +/- 0.55 0.004% * 0.0049% (0.03 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 65 24.30 +/- 0.53 0.003% * 0.0017% (0.01 0.02 0.02) = 0.000% Distance limit 4.71 A violated in 0 structures by 0.03 A, kept. Peak 1543 (3.94, 1.66, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.995, support = 8.26, residual support = 318.1: * O T HA LYS+ 121 - HB2 LYS+ 121 2.91 +/- 0.07 95.582% * 81.9917% (1.00 10.00 8.30 319.58) = 99.530% kept HA ALA 120 - HB2 LYS+ 121 5.49 +/- 0.06 2.124% * 17.3298% (0.76 1.00 5.53 1.47) = 0.468% QB SER 117 - HB2 LYS+ 121 5.66 +/- 0.73 2.254% * 0.0685% (0.84 1.00 0.02 0.02) = 0.002% T HA LYS+ 65 - HB2 LYS+ 121 16.71 +/- 0.65 0.003% * 0.2797% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HB2 LYS+ 121 11.30 +/- 0.65 0.030% * 0.0228% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LYS+ 121 15.46 +/- 0.49 0.004% * 0.0813% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LYS+ 121 20.09 +/- 0.98 0.001% * 0.0337% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LYS+ 121 24.42 +/- 0.62 0.000% * 0.0813% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LYS+ 121 24.68 +/- 0.44 0.000% * 0.0776% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LYS+ 121 21.88 +/- 0.63 0.001% * 0.0337% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 1544 (1.66, 1.66, 32.89 ppm): 1 diagonal assignment: * HB2 LYS+ 121 - HB2 LYS+ 121 (1.00) kept Peak 1545 (1.15, 1.66, 32.89 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 7.69, residual support = 319.6: * O T HG2 LYS+ 121 - HB2 LYS+ 121 2.98 +/- 0.04 99.076% * 99.7211% (1.00 10.00 7.69 319.58) = 100.000% kept QG2 VAL 107 - HB2 LYS+ 121 7.95 +/- 0.26 0.283% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 LYS+ 121 6.97 +/- 0.25 0.617% * 0.0308% (0.31 1.00 0.02 1.19) = 0.000% HG13 ILE 103 - HB2 LYS+ 121 12.25 +/- 0.57 0.022% * 0.0485% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 LYS+ 121 19.44 +/- 0.48 0.001% * 0.0799% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 LYS+ 121 18.99 +/- 0.75 0.002% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1546 (0.80, 1.66, 32.89 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 7.12, residual support = 319.6: * O T HG3 LYS+ 121 - HB2 LYS+ 121 2.75 +/- 0.08 99.761% * 99.0974% (1.00 10.00 7.12 319.58) = 99.999% kept T QD2 LEU 123 - HB2 LYS+ 121 7.82 +/- 0.18 0.196% * 0.4824% (0.49 10.00 0.02 2.36) = 0.001% T QD2 LEU 73 - HB2 LYS+ 121 13.81 +/- 1.26 0.007% * 0.3380% (0.34 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB2 LYS+ 121 10.49 +/- 0.47 0.035% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB2 LYS+ 121 19.28 +/- 0.89 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.90 A violated in 0 structures by 0.00 A, kept. Peak 1547 (1.50, 1.66, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.657, support = 8.5, residual support = 319.6: * O T HD2 LYS+ 121 - HB2 LYS+ 121 2.17 +/- 0.23 23.855% * 74.7463% (1.00 10.00 8.25 319.58) = 50.375% kept O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 76.138% * 23.0703% (0.31 10.00 8.76 319.58) = 49.625% kept T QD LYS+ 66 - HB2 LYS+ 121 12.51 +/- 0.83 0.001% * 0.5985% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 LYS+ 121 9.19 +/- 0.42 0.004% * 0.0231% (0.31 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 16.94 +/- 0.61 0.000% * 0.7408% (0.99 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 18.98 +/- 0.66 0.000% * 0.5712% (0.76 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HB2 LYS+ 121 11.02 +/- 0.73 0.001% * 0.0131% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 12.08 +/- 0.45 0.001% * 0.0166% (0.22 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 17.92 +/- 0.82 0.000% * 0.1479% (0.20 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 20.54 +/- 0.63 0.000% * 0.0721% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1548 (2.75, 1.66, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.984, support = 7.09, residual support = 293.5: * QE LYS+ 121 - HB2 LYS+ 121 3.58 +/- 0.36 87.190% * 57.4568% (1.00 7.17 319.58) = 90.234% kept HB3 HIS 122 - HB2 LYS+ 121 5.11 +/- 0.38 12.806% * 42.3365% (0.84 6.32 52.30) = 9.766% kept HG2 GLN 30 - HB2 LYS+ 121 22.05 +/- 0.97 0.002% * 0.1101% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 121 23.58 +/- 0.53 0.001% * 0.0719% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 121 26.94 +/- 0.38 0.001% * 0.0247% (0.15 0.02 0.02) = 0.000% Distance limit 5.44 A violated in 0 structures by 0.00 A, kept. Peak 1549 (3.94, 1.15, 24.39 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.36, residual support = 319.6: * O T HA LYS+ 121 - HG2 LYS+ 121 2.45 +/- 0.49 99.421% * 99.1042% (1.00 10.00 7.36 319.58) = 100.000% kept HA ALA 120 - HG2 LYS+ 121 6.72 +/- 0.16 0.379% * 0.0757% (0.76 1.00 0.02 1.47) = 0.000% QB SER 117 - HG2 LYS+ 121 7.23 +/- 1.25 0.185% * 0.0828% (0.84 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG2 LYS+ 121 18.15 +/- 1.21 0.002% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HG2 LYS+ 121 13.54 +/- 1.04 0.011% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 121 17.69 +/- 0.72 0.002% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 LYS+ 121 21.20 +/- 1.49 0.001% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 121 23.25 +/- 0.72 0.000% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 121 27.06 +/- 0.71 0.000% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 121 26.86 +/- 0.53 0.000% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1550 (1.66, 1.15, 24.39 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.69, residual support = 319.6: * O T HB2 LYS+ 121 - HG2 LYS+ 121 2.98 +/- 0.04 99.394% * 99.4783% (1.00 10.00 7.69 319.58) = 100.000% kept HB2 LEU 123 - HG2 LYS+ 121 7.15 +/- 0.69 0.577% * 0.0307% (0.31 1.00 0.02 2.36) = 0.000% QD LYS+ 102 - HG2 LYS+ 121 13.59 +/- 1.24 0.014% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG2 LYS+ 121 16.55 +/- 1.38 0.004% * 0.0892% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HG2 LYS+ 121 18.10 +/- 0.94 0.002% * 0.0993% (1.00 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG2 LYS+ 121 16.66 +/- 1.05 0.004% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 121 17.00 +/- 0.52 0.003% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG2 LYS+ 121 19.67 +/- 0.74 0.001% * 0.0603% (0.61 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 121 23.63 +/- 0.95 0.000% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 121 20.48 +/- 0.52 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1551 (1.15, 1.15, 24.39 ppm): 1 diagonal assignment: * HG2 LYS+ 121 - HG2 LYS+ 121 (1.00) kept Peak 1552 (0.80, 1.15, 24.39 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 319.6: * O T HG3 LYS+ 121 - HG2 LYS+ 121 1.75 +/- 0.00 99.991% * 99.3314% (1.00 10.00 6.31 319.58) = 100.000% kept QD2 LEU 123 - HG2 LYS+ 121 8.48 +/- 0.27 0.008% * 0.0483% (0.49 1.00 0.02 2.36) = 0.000% T QD2 LEU 73 - HG2 LYS+ 121 15.05 +/- 1.26 0.000% * 0.3388% (0.34 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HG2 LYS+ 121 12.70 +/- 0.45 0.001% * 0.0602% (0.61 1.00 0.02 0.02) = 0.000% T HG LEU 31 - HG2 LYS+ 121 20.16 +/- 1.27 0.000% * 0.2211% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 1553 (1.50, 1.15, 24.39 ppm): 10 chemical-shift based assignments, quality = 0.815, support = 7.36, residual support = 319.6: * O T HD2 LYS+ 121 - HG2 LYS+ 121 2.83 +/- 0.09 45.828% * 75.5250% (1.00 10.00 7.23 319.58) = 73.304% kept O T HB3 LYS+ 121 - HG2 LYS+ 121 2.75 +/- 0.10 54.075% * 23.3106% (0.31 10.00 7.70 319.58) = 26.696% kept T QD LYS+ 66 - HG2 LYS+ 121 13.57 +/- 0.93 0.004% * 0.6048% (0.80 10.00 0.02 0.02) = 0.000% HG LEU 104 - HG2 LYS+ 121 8.88 +/- 1.21 0.071% * 0.0233% (0.31 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG2 LYS+ 121 14.37 +/- 0.82 0.003% * 0.1681% (0.22 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 121 11.22 +/- 1.63 0.018% * 0.0132% (0.18 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG2 LYS+ 121 20.27 +/- 0.90 0.000% * 0.1495% (0.20 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 121 18.71 +/- 1.13 0.001% * 0.0749% (0.99 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG2 LYS+ 121 21.72 +/- 1.11 0.000% * 0.0729% (0.97 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG2 LYS+ 121 21.11 +/- 1.07 0.000% * 0.0577% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 1554 (2.75, 1.15, 24.39 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 6.29, residual support = 315.6: * O QE LYS+ 121 - HG2 LYS+ 121 2.57 +/- 0.54 97.775% * 60.1228% (1.00 6.31 319.58) = 98.522% kept HB3 HIS 122 - HG2 LYS+ 121 5.99 +/- 1.14 2.225% * 39.6316% (0.84 4.98 52.30) = 1.478% kept HG2 GLN 30 - HG2 LYS+ 121 23.19 +/- 1.46 0.000% * 0.1308% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HG2 LYS+ 121 24.37 +/- 1.20 0.000% * 0.0854% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG2 LYS+ 121 29.23 +/- 0.62 0.000% * 0.0294% (0.15 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 1555 (3.94, 0.80, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.77, residual support = 319.6: * O T HA LYS+ 121 - HG3 LYS+ 121 3.48 +/- 0.22 94.902% * 98.4706% (1.00 10.00 6.77 319.58) = 99.997% kept QB SER 117 - HG3 LYS+ 121 6.90 +/- 0.95 1.974% * 0.0822% (0.84 1.00 0.02 0.02) = 0.002% HA ALA 120 - HG3 LYS+ 121 7.56 +/- 0.46 1.193% * 0.0753% (0.76 1.00 0.02 1.47) = 0.001% T HA LYS+ 65 - QD2 LEU 73 10.26 +/- 0.63 0.166% * 0.1145% (0.12 10.00 0.02 0.02) = 0.000% HA PHE 60 - QD2 LEU 73 7.54 +/- 0.89 1.152% * 0.0093% (0.09 1.00 0.02 0.89) = 0.000% HB THR 94 - QD2 LEU 73 10.48 +/- 1.47 0.188% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - QD2 LEU 73 15.49 +/- 1.17 0.014% * 0.3358% (0.34 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD2 LEU 73 9.88 +/- 1.03 0.245% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 121 18.61 +/- 1.27 0.005% * 0.3359% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HG3 LYS+ 121 13.36 +/- 1.13 0.044% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 121 16.56 +/- 0.81 0.010% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% QB SER 48 - QD2 LEU 73 13.80 +/- 0.79 0.027% * 0.0318% (0.32 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD2 LEU 73 14.75 +/- 1.16 0.019% * 0.0257% (0.26 1.00 0.02 0.02) = 0.000% QB SER 117 - QD2 LEU 73 14.97 +/- 1.19 0.017% * 0.0280% (0.28 1.00 0.02 0.02) = 0.000% QB SER 85 - QD2 LEU 73 13.44 +/- 1.16 0.033% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD2 LEU 73 17.42 +/- 0.75 0.007% * 0.0333% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 121 21.61 +/- 1.46 0.002% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 121 22.06 +/- 0.77 0.002% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 121 26.10 +/- 0.68 0.001% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG3 LYS+ 121 26.46 +/- 0.90 0.001% * 0.0976% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1556 (1.66, 0.80, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 7.12, residual support = 319.6: * O T HB2 LYS+ 121 - HG3 LYS+ 121 2.75 +/- 0.08 98.294% * 98.6953% (1.00 10.00 7.12 319.58) = 99.999% kept T HB2 LEU 123 - HG3 LYS+ 121 8.28 +/- 0.81 0.158% * 0.3046% (0.31 10.00 0.02 2.36) = 0.000% HD2 LYS+ 74 - QD2 LEU 73 6.26 +/- 1.10 1.316% * 0.0204% (0.21 1.00 0.02 40.72) = 0.000% HB VAL 83 - QD2 LEU 73 9.49 +/- 1.11 0.077% * 0.0330% (0.33 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - QD2 LEU 73 13.81 +/- 1.26 0.007% * 0.3366% (0.34 10.00 0.02 0.02) = 0.000% QD LYS+ 65 - QD2 LEU 73 10.48 +/- 1.05 0.041% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 12.79 +/- 1.14 0.012% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 57 - QD2 LEU 73 9.78 +/- 0.63 0.054% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QD2 LEU 73 13.05 +/- 0.38 0.009% * 0.0302% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 121 16.59 +/- 0.95 0.002% * 0.0885% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 13.51 +/- 1.00 0.008% * 0.0177% (0.18 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HG3 LYS+ 121 18.49 +/- 1.02 0.001% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 13.57 +/- 1.38 0.008% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 121 15.85 +/- 0.87 0.003% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 121 16.74 +/- 0.72 0.002% * 0.0305% (0.31 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 121 19.13 +/- 0.70 0.001% * 0.0599% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 15.27 +/- 1.19 0.004% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 121 22.55 +/- 0.86 0.000% * 0.0967% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 19.70 +/- 0.68 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 73 19.35 +/- 1.30 0.001% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 1557 (1.15, 0.80, 24.39 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 319.6: * O T HG2 LYS+ 121 - HG3 LYS+ 121 1.75 +/- 0.00 99.909% * 98.9593% (1.00 10.00 6.31 319.58) = 100.000% kept T HB3 LEU 31 - QD2 LEU 73 7.68 +/- 0.54 0.017% * 0.0938% (0.09 10.00 0.02 1.30) = 0.000% QB ALA 20 - QD2 LEU 73 6.33 +/- 0.52 0.051% * 0.0270% (0.27 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG3 LYS+ 121 9.38 +/- 0.51 0.005% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HG3 LYS+ 121 9.33 +/- 0.90 0.008% * 0.0305% (0.31 1.00 0.02 1.19) = 0.000% T HG2 LYS+ 121 - QD2 LEU 73 15.05 +/- 1.26 0.000% * 0.3375% (0.34 10.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD2 LEU 73 10.53 +/- 1.18 0.003% * 0.0312% (0.31 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HG3 LYS+ 121 11.75 +/- 0.62 0.001% * 0.0482% (0.49 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QD2 LEU 73 10.56 +/- 1.43 0.003% * 0.0164% (0.17 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 73 10.64 +/- 1.28 0.003% * 0.0104% (0.11 1.00 0.02 0.02) = 0.000% T HB3 LEU 31 - HG3 LYS+ 121 18.84 +/- 0.98 0.000% * 0.2751% (0.28 10.00 0.02 0.02) = 0.000% QB ALA 20 - HG3 LYS+ 121 20.75 +/- 0.91 0.000% * 0.0792% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1558 (0.80, 0.80, 24.39 ppm): 2 diagonal assignments: * HG3 LYS+ 121 - HG3 LYS+ 121 (1.00) kept QD2 LEU 73 - QD2 LEU 73 (0.12) kept Peak 1559 (1.50, 0.80, 24.39 ppm): 20 chemical-shift based assignments, quality = 0.638, support = 6.84, residual support = 319.6: O T HB3 LYS+ 121 - HG3 LYS+ 121 2.33 +/- 0.17 77.368% * 23.1874% (0.31 10.00 7.02 319.58) = 52.394% kept * O T HD2 LYS+ 121 - HG3 LYS+ 121 2.90 +/- 0.15 21.697% * 75.1260% (1.00 10.00 6.63 319.58) = 47.605% kept QG2 THR 26 - QD2 LEU 73 5.88 +/- 0.58 0.345% * 0.0247% (0.33 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD2 LEU 73 7.35 +/- 1.13 0.127% * 0.0507% (0.07 10.00 0.02 40.72) = 0.000% HB2 LYS+ 74 - QD2 LEU 73 5.84 +/- 0.42 0.322% * 0.0196% (0.26 1.00 0.02 40.72) = 0.000% HG LEU 104 - HG3 LYS+ 121 8.20 +/- 0.77 0.049% * 0.0232% (0.31 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HG3 LYS+ 121 14.29 +/- 0.99 0.002% * 0.6016% (0.80 10.00 0.02 0.02) = 0.000% T QD LYS+ 66 - QD2 LEU 73 12.16 +/- 0.73 0.004% * 0.2051% (0.27 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD2 LEU 73 13.76 +/- 1.58 0.002% * 0.2562% (0.34 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 73 10.30 +/- 1.05 0.012% * 0.0254% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - QD2 LEU 73 8.13 +/- 1.01 0.053% * 0.0045% (0.06 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD2 LEU 73 14.34 +/- 1.57 0.002% * 0.0791% (0.11 10.00 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 121 11.23 +/- 1.26 0.008% * 0.0132% (0.18 1.00 0.02 0.02) = 0.000% HG LEU 104 - QD2 LEU 73 11.18 +/- 1.16 0.007% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 121 13.51 +/- 0.73 0.002% * 0.0167% (0.22 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG3 LYS+ 121 19.70 +/- 1.08 0.000% * 0.1487% (0.20 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 121 19.04 +/- 1.18 0.000% * 0.0745% (0.99 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 121 21.24 +/- 0.94 0.000% * 0.0725% (0.97 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG3 LYS+ 121 20.64 +/- 0.90 0.000% * 0.0574% (0.76 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 73 16.25 +/- 1.35 0.001% * 0.0057% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1560 (2.75, 0.80, 24.39 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 5.98, residual support = 316.1: * O QE LYS+ 121 - HG3 LYS+ 121 2.63 +/- 0.45 94.470% * 60.1029% (1.00 6.00 319.58) = 98.715% kept HB3 HIS 122 - HG3 LYS+ 121 6.39 +/- 1.07 1.870% * 39.4252% (0.84 4.71 52.30) = 1.282% kept HG2 GLN 30 - QD2 LEU 73 5.26 +/- 0.96 3.554% * 0.0469% (0.23 0.02 4.02) = 0.003% HB3 ASN 28 - QD2 LEU 73 9.66 +/- 0.43 0.060% * 0.0306% (0.15 0.02 0.13) = 0.000% HB3 HIS 122 - QD2 LEU 73 11.27 +/- 1.09 0.027% * 0.0571% (0.28 0.02 0.02) = 0.000% QE LYS+ 121 - QD2 LEU 73 12.90 +/- 1.96 0.010% * 0.0683% (0.34 0.02 0.02) = 0.000% HB3 ASP- 78 - QD2 LEU 73 13.98 +/- 0.73 0.007% * 0.0105% (0.05 0.02 0.02) = 0.000% HG2 GLN 30 - HG3 LYS+ 121 22.71 +/- 1.30 0.000% * 0.1376% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HG3 LYS+ 121 23.55 +/- 0.85 0.000% * 0.0898% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 121 28.30 +/- 0.70 0.000% * 0.0309% (0.15 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 1561 (3.94, 1.50, 29.95 ppm): 30 chemical-shift based assignments, quality = 0.989, support = 7.59, residual support = 304.4: * T HA LYS+ 121 - HD2 LYS+ 121 3.87 +/- 0.48 62.694% * 56.2480% (1.00 10.00 7.76 319.58) = 95.235% kept T HA ALA 120 - HD2 LYS+ 121 6.28 +/- 0.46 4.078% * 42.9863% (0.76 10.00 4.22 1.47) = 4.734% kept QB SER 117 - HD2 LYS+ 121 5.77 +/- 2.01 18.545% * 0.0470% (0.84 1.00 0.02 0.02) = 0.024% T HA LYS+ 65 - QD LYS+ 66 5.61 +/- 0.57 10.811% * 0.0239% (0.04 10.00 0.02 26.93) = 0.007% T HA LYS+ 121 - QD LYS+ 66 12.41 +/- 0.88 0.074% * 0.0699% (0.12 10.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 74 9.16 +/- 0.72 0.472% * 0.0087% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 66 8.64 +/- 0.87 0.645% * 0.0053% (0.10 1.00 0.02 0.02) = 0.000% HA PHE 60 - HD2 LYS+ 121 11.50 +/- 1.36 0.216% * 0.0156% (0.28 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 121 16.93 +/- 1.46 0.017% * 0.1919% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HD3 LYS+ 74 7.92 +/- 0.76 0.952% * 0.0024% (0.04 1.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 74 10.30 +/- 0.70 0.249% * 0.0083% (0.15 1.00 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 121 15.43 +/- 0.75 0.026% * 0.0558% (0.99 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 74 13.54 +/- 0.82 0.040% * 0.0299% (0.05 10.00 0.02 0.02) = 0.000% HA PHE 60 - QD LYS+ 66 9.12 +/- 0.95 0.573% * 0.0019% (0.03 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 66 9.65 +/- 0.76 0.372% * 0.0029% (0.05 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 74 12.20 +/- 1.05 0.105% * 0.0087% (0.15 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 74 20.31 +/- 0.84 0.004% * 0.0877% (0.16 10.00 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 66 13.14 +/- 0.87 0.049% * 0.0058% (0.10 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 121 20.26 +/- 1.79 0.006% * 0.0231% (0.41 1.00 0.02 0.02) = 0.000% QB SER 117 - HD3 LYS+ 74 16.65 +/- 0.62 0.012% * 0.0073% (0.13 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 121 24.53 +/- 0.74 0.001% * 0.0558% (0.99 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 74 15.58 +/- 0.59 0.019% * 0.0036% (0.06 1.00 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 121 24.68 +/- 0.59 0.001% * 0.0532% (0.95 1.00 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 121 21.70 +/- 0.74 0.003% * 0.0231% (0.41 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 74 15.48 +/- 0.83 0.019% * 0.0036% (0.06 1.00 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 74 18.30 +/- 0.88 0.007% * 0.0067% (0.12 1.00 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 66 19.08 +/- 1.01 0.005% * 0.0069% (0.12 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 66 21.09 +/- 1.09 0.003% * 0.0069% (0.12 1.00 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 66 22.14 +/- 1.03 0.002% * 0.0066% (0.12 1.00 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 66 25.04 +/- 0.84 0.001% * 0.0029% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1562 (1.66, 1.50, 29.95 ppm): 30 chemical-shift based assignments, quality = 0.957, support = 8.01, residual support = 312.8: * O T HB2 LYS+ 121 - HD2 LYS+ 121 2.17 +/- 0.23 23.825% * 94.1836% (1.00 10.00 8.25 319.58) = 95.212% kept O HD2 LYS+ 74 - HD3 LYS+ 74 1.75 +/- 0.00 75.934% * 1.4860% (0.09 1.00 3.34 178.27) = 4.788% kept T QD LYS+ 65 - QD LYS+ 66 5.84 +/- 0.67 0.078% * 0.1169% (0.12 10.00 0.02 26.93) = 0.000% QB ALA 57 - HD3 LYS+ 74 5.54 +/- 0.77 0.122% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HD2 LYS+ 121 7.35 +/- 0.75 0.018% * 0.0291% (0.31 1.00 0.02 2.36) = 0.000% T QD LYS+ 102 - HD2 LYS+ 121 14.06 +/- 1.08 0.000% * 0.4955% (0.53 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD3 LYS+ 74 12.05 +/- 0.99 0.001% * 0.1466% (0.16 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 LYS+ 121 16.82 +/- 1.21 0.000% * 0.9397% (1.00 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 LYS+ 121 17.31 +/- 1.88 0.000% * 0.8447% (0.90 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - QD LYS+ 66 12.51 +/- 0.83 0.001% * 0.1171% (0.12 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD2 LYS+ 121 14.70 +/- 1.64 0.000% * 0.2619% (0.28 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HD2 LYS+ 121 17.47 +/- 1.07 0.000% * 0.5713% (0.61 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - QD LYS+ 66 8.31 +/- 1.06 0.010% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 74 8.85 +/- 1.18 0.007% * 0.0050% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 74 12.28 +/- 0.73 0.001% * 0.0144% (0.15 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HD3 LYS+ 74 17.92 +/- 0.82 0.000% * 0.1469% (0.16 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - QD LYS+ 66 18.24 +/- 0.75 0.000% * 0.1050% (0.11 10.00 0.02 0.02) = 0.000% QB ALA 57 - HD2 LYS+ 121 15.03 +/- 0.56 0.000% * 0.0291% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 57 - QD LYS+ 66 11.05 +/- 0.91 0.001% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 LYS+ 121 17.97 +/- 0.60 0.000% * 0.0321% (0.34 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 74 18.74 +/- 0.67 0.000% * 0.0408% (0.04 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD3 LYS+ 74 22.94 +/- 0.91 0.000% * 0.1317% (0.14 10.00 0.02 0.02) = 0.000% HB VAL 83 - HD2 LYS+ 121 21.84 +/- 1.19 0.000% * 0.0923% (0.98 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HD3 LYS+ 74 21.32 +/- 0.91 0.000% * 0.0773% (0.08 10.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD LYS+ 66 14.67 +/- 1.06 0.000% * 0.0071% (0.08 1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - QD LYS+ 66 20.72 +/- 0.86 0.000% * 0.0616% (0.07 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QD LYS+ 66 20.24 +/- 1.22 0.000% * 0.0326% (0.03 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD LYS+ 66 18.26 +/- 0.98 0.000% * 0.0040% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HD3 LYS+ 74 19.65 +/- 0.89 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD LYS+ 66 23.41 +/- 1.01 0.000% * 0.0115% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1563 (1.15, 1.50, 29.95 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 7.23, residual support = 319.6: * O T HG2 LYS+ 121 - HD2 LYS+ 121 2.83 +/- 0.09 97.658% * 99.3656% (1.00 10.00 7.23 319.58) = 99.999% kept QG2 VAL 107 - HD2 LYS+ 121 8.09 +/- 0.61 0.207% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 20 - HD3 LYS+ 74 5.90 +/- 0.52 1.352% * 0.0124% (0.12 1.00 0.02 8.68) = 0.000% HG13 ILE 119 - HD2 LYS+ 121 7.37 +/- 0.89 0.415% * 0.0307% (0.31 1.00 0.02 1.19) = 0.000% T HG2 LYS+ 121 - QD LYS+ 66 13.57 +/- 0.93 0.009% * 0.1236% (0.12 10.00 0.02 0.02) = 0.000% HG13 ILE 119 - QD LYS+ 66 8.08 +/- 0.98 0.240% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 LYS+ 121 12.10 +/- 0.95 0.018% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - HD3 LYS+ 74 9.94 +/- 0.55 0.057% * 0.0143% (0.14 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD LYS+ 66 12.42 +/- 0.90 0.015% * 0.0114% (0.11 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HD3 LYS+ 74 20.27 +/- 0.90 0.001% * 0.1550% (0.16 10.00 0.02 0.02) = 0.000% QB ALA 20 - HD2 LYS+ 121 19.46 +/- 1.31 0.001% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HD3 LYS+ 74 12.58 +/- 0.87 0.014% * 0.0048% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD LYS+ 66 14.74 +/- 0.79 0.005% * 0.0099% (0.10 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HD2 LYS+ 121 18.81 +/- 1.78 0.001% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD3 LYS+ 74 16.27 +/- 0.92 0.003% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 74 16.95 +/- 1.04 0.002% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QD LYS+ 66 19.55 +/- 0.93 0.001% * 0.0060% (0.06 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD LYS+ 66 20.45 +/- 0.66 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.03 A, kept. Peak 1564 (0.80, 1.50, 29.95 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.63, residual support = 319.6: * O T HG3 LYS+ 121 - HD2 LYS+ 121 2.90 +/- 0.15 87.676% * 99.1222% (1.00 10.00 6.63 319.58) = 99.999% kept QD2 LEU 123 - QD LYS+ 66 4.61 +/- 0.88 11.327% * 0.0060% (0.06 1.00 0.02 0.02) = 0.001% T QD2 LEU 73 - HD3 LYS+ 74 7.35 +/- 1.13 0.589% * 0.0527% (0.05 10.00 0.02 40.72) = 0.000% QD2 LEU 123 - HD2 LYS+ 121 8.33 +/- 0.43 0.176% * 0.0482% (0.49 1.00 0.02 2.36) = 0.000% T QD2 LEU 73 - HD2 LYS+ 121 13.76 +/- 1.58 0.011% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HD2 LYS+ 121 10.66 +/- 0.50 0.038% * 0.0601% (0.61 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HD3 LYS+ 74 8.93 +/- 0.56 0.114% * 0.0094% (0.09 1.00 0.02 0.02) = 0.000% T QD2 LEU 73 - QD LYS+ 66 12.16 +/- 0.73 0.019% * 0.0420% (0.04 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD LYS+ 66 14.29 +/- 0.99 0.006% * 0.1233% (0.12 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - QD LYS+ 66 11.37 +/- 1.03 0.031% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HD3 LYS+ 74 19.70 +/- 1.08 0.001% * 0.1546% (0.16 10.00 0.02 0.02) = 0.000% HG LEU 31 - HD2 LYS+ 121 19.12 +/- 1.74 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - HD3 LYS+ 74 15.78 +/- 0.96 0.004% * 0.0075% (0.08 1.00 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 74 14.82 +/- 0.90 0.006% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 31 - QD LYS+ 66 20.13 +/- 1.03 0.001% * 0.0027% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 1565 (1.50, 1.50, 29.95 ppm): 3 diagonal assignments: * HD2 LYS+ 121 - HD2 LYS+ 121 (1.00) kept QD LYS+ 66 - QD LYS+ 66 (0.10) kept HD3 LYS+ 74 - HD3 LYS+ 74 (0.03) kept Peak 1566 (2.75, 1.50, 29.95 ppm): 15 chemical-shift based assignments, quality = 0.989, support = 6.48, residual support = 302.0: * O QE LYS+ 121 - HD2 LYS+ 121 2.27 +/- 0.12 90.589% * 58.3719% (1.00 1.00 6.56 319.58) = 93.408% kept HB3 HIS 122 - HD2 LYS+ 121 5.40 +/- 1.94 9.368% * 39.8346% (0.84 1.00 5.36 52.30) = 6.592% kept HB3 HIS 122 - QD LYS+ 66 9.39 +/- 1.49 0.029% * 0.0185% (0.10 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HD3 LYS+ 74 13.48 +/- 1.13 0.003% * 0.1906% (0.11 10.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HD2 LYS+ 121 21.92 +/- 1.84 0.000% * 1.2221% (0.69 10.00 0.02 0.02) = 0.000% QE LYS+ 121 - QD LYS+ 66 12.66 +/- 1.13 0.003% * 0.0221% (0.12 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - QD LYS+ 66 19.27 +/- 1.09 0.000% * 0.1520% (0.09 10.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 74 11.16 +/- 0.71 0.007% * 0.0043% (0.02 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HD3 LYS+ 74 16.24 +/- 0.84 0.001% * 0.0232% (0.13 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HD3 LYS+ 74 17.18 +/- 1.57 0.001% * 0.0278% (0.16 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HD2 LYS+ 121 23.38 +/- 1.68 0.000% * 0.0798% (0.45 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 74 17.93 +/- 0.74 0.000% * 0.0124% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 121 26.88 +/- 0.75 0.000% * 0.0275% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - QD LYS+ 66 24.17 +/- 0.79 0.000% * 0.0099% (0.06 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 66 24.97 +/- 1.06 0.000% * 0.0034% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1567 (4.88, 4.88, 56.57 ppm): 1 diagonal assignment: * HA HIS 122 - HA HIS 122 (1.00) kept Peak 1568 (3.45, 4.88, 56.57 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.76, residual support = 68.9: * O T HB2 HIS 122 - HA HIS 122 2.47 +/- 0.13 99.998% * 99.8210% (1.00 10.00 2.76 68.85) = 100.000% kept HA LYS+ 112 - HA HIS 122 15.34 +/- 0.38 0.002% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HB THR 46 - HA HIS 122 20.56 +/- 0.44 0.000% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 1569 (2.76, 4.88, 56.57 ppm): 5 chemical-shift based assignments, quality = 0.996, support = 3.65, residual support = 68.5: * O T HB3 HIS 122 - HA HIS 122 2.85 +/- 0.24 85.757% * 87.7325% (1.00 10.00 3.65 68.85) = 97.745% kept QE LYS+ 121 - HA HIS 122 5.54 +/- 1.87 14.242% * 12.1861% (0.84 1.00 3.33 52.30) = 2.255% kept HG2 GLN 30 - HA HIS 122 20.44 +/- 1.12 0.001% * 0.0299% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HA HIS 122 22.58 +/- 0.86 0.000% * 0.0154% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA HIS 122 28.60 +/- 0.49 0.000% * 0.0361% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1570 (4.88, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.76, residual support = 68.9: * O T HA HIS 122 - HB2 HIS 122 2.47 +/- 0.13 99.975% * 99.8702% (1.00 10.00 2.76 68.85) = 100.000% kept HA VAL 41 - HB2 HIS 122 10.27 +/- 1.00 0.024% * 0.0800% (0.80 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB2 HIS 122 17.83 +/- 0.67 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA MET 92 - HB2 HIS 122 22.32 +/- 0.67 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 1571 (3.45, 3.45, 31.73 ppm): 1 diagonal assignment: * HB2 HIS 122 - HB2 HIS 122 (1.00) kept Peak 1572 (2.76, 3.45, 31.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.54, residual support = 68.9: * O T HB3 HIS 122 - HB2 HIS 122 1.75 +/- 0.00 99.320% * 99.8240% (1.00 10.00 3.54 68.85) = 99.999% kept QE LYS+ 121 - HB2 HIS 122 6.69 +/- 2.22 0.680% * 0.0834% (0.84 1.00 0.02 52.30) = 0.001% HG2 GLN 30 - HB2 HIS 122 18.50 +/- 1.23 0.000% * 0.0341% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 HIS 122 21.23 +/- 1.05 0.000% * 0.0175% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 HIS 122 26.98 +/- 0.69 0.000% * 0.0410% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1573 (4.88, 2.76, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.65, residual support = 68.9: * O T HA HIS 122 - HB3 HIS 122 2.85 +/- 0.24 99.959% * 99.8702% (1.00 10.00 3.65 68.85) = 100.000% kept HA VAL 41 - HB3 HIS 122 10.81 +/- 1.05 0.038% * 0.0800% (0.80 1.00 0.02 0.02) = 0.000% HA PHE 45 - HB3 HIS 122 17.10 +/- 0.61 0.002% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA MET 92 - HB3 HIS 122 21.12 +/- 0.64 0.001% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 1574 (3.45, 2.76, 31.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 3.54, residual support = 68.9: * O T HB2 HIS 122 - HB3 HIS 122 1.75 +/- 0.00 99.999% * 99.8210% (1.00 10.00 3.54 68.85) = 100.000% kept HA LYS+ 112 - HB3 HIS 122 13.41 +/- 0.64 0.001% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% HB THR 46 - HB3 HIS 122 18.00 +/- 0.53 0.000% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 1575 (2.76, 2.76, 31.73 ppm): 1 diagonal assignment: * HB3 HIS 122 - HB3 HIS 122 (1.00) kept Peak 1576 (4.38, 4.38, 55.67 ppm): 1 diagonal assignment: * HA LEU 123 - HA LEU 123 (1.00) kept Peak 1577 (1.68, 4.38, 55.67 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 199.7: * O T HB2 LEU 123 - HA LEU 123 2.93 +/- 0.19 99.599% * 98.5720% (1.00 10.00 6.00 199.71) = 100.000% kept T QD LYS+ 99 - HA LEU 123 10.25 +/- 1.01 0.067% * 0.4052% (0.41 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LEU 123 7.78 +/- 0.19 0.306% * 0.0304% (0.31 1.00 0.02 2.36) = 0.000% T QD LYS+ 106 - HA LEU 123 15.81 +/- 0.84 0.005% * 0.4419% (0.45 10.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA LEU 123 13.22 +/- 0.85 0.014% * 0.0336% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 123 17.82 +/- 1.40 0.002% * 0.0910% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HA LEU 123 16.50 +/- 1.25 0.004% * 0.0558% (0.57 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 123 19.94 +/- 0.76 0.001% * 0.0884% (0.90 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LEU 123 19.18 +/- 0.99 0.001% * 0.0638% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 123 21.82 +/- 0.74 0.001% * 0.0984% (1.00 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 123 23.62 +/- 0.81 0.000% * 0.0789% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA LEU 123 25.75 +/- 1.00 0.000% * 0.0405% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1578 (1.63, 4.38, 55.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.89, residual support = 199.7: * O T HB3 LEU 123 - HA LEU 123 2.62 +/- 0.14 99.995% * 99.6484% (1.00 10.00 5.89 199.71) = 100.000% kept QB ALA 57 - HA LEU 123 15.76 +/- 0.43 0.002% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA LEU 123 18.52 +/- 2.07 0.001% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LEU 123 18.90 +/- 1.04 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LEU 123 20.65 +/- 0.52 0.000% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LEU 123 24.45 +/- 1.23 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 1579 (1.85, 4.38, 55.67 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.42, residual support = 199.7: * O T HG LEU 123 - HA LEU 123 3.26 +/- 0.75 92.199% * 98.6685% (0.69 10.00 5.42 199.71) = 99.994% kept HG3 PRO 68 - HA LEU 123 9.52 +/- 2.80 2.932% * 0.1326% (0.92 1.00 0.02 0.02) = 0.004% QB LYS+ 66 - HA LEU 123 6.08 +/- 0.70 4.721% * 0.0222% (0.15 1.00 0.02 0.02) = 0.001% HB3 ASP- 105 - HA LEU 123 11.12 +/- 0.51 0.099% * 0.1200% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 123 14.99 +/- 0.49 0.016% * 0.0756% (0.53 1.00 0.02 0.02) = 0.000% T HB ILE 56 - HA LEU 123 18.46 +/- 0.53 0.004% * 0.2516% (0.18 10.00 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 123 18.42 +/- 0.78 0.005% * 0.1288% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA LEU 123 15.85 +/- 1.29 0.012% * 0.0399% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 123 18.46 +/- 1.03 0.005% * 0.1043% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 123 18.31 +/- 0.84 0.005% * 0.0591% (0.41 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LEU 123 23.95 +/- 1.18 0.001% * 0.1246% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 123 24.84 +/- 0.93 0.001% * 0.0987% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 123 28.03 +/- 0.72 0.000% * 0.0929% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA LEU 123 28.13 +/- 0.70 0.000% * 0.0813% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 1 structures by 0.23 A, kept. Peak 1580 (0.86, 4.38, 55.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 199.7: * T QD1 LEU 123 - HA LEU 123 2.46 +/- 0.68 98.554% * 99.6081% (1.00 10.00 6.05 199.71) = 99.999% kept QG1 VAL 70 - HA LEU 123 6.62 +/- 1.22 1.253% * 0.0919% (0.92 1.00 0.02 0.02) = 0.001% HB3 LEU 63 - HA LEU 123 8.71 +/- 0.64 0.146% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA LEU 123 11.32 +/- 0.83 0.033% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 123 14.20 +/- 1.02 0.008% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 123 14.56 +/- 0.84 0.006% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 4 structures by 0.21 A, kept. Peak 1581 (0.82, 4.38, 55.67 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 199.7: * T QD2 LEU 123 - HA LEU 123 2.94 +/- 0.17 99.813% * 99.9316% (1.00 10.00 4.76 199.71) = 100.000% kept HG3 LYS+ 121 - HA LEU 123 9.02 +/- 0.64 0.150% * 0.0486% (0.49 1.00 0.02 2.36) = 0.000% HB3 LEU 104 - HA LEU 123 11.32 +/- 0.83 0.036% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.19 A, kept. Peak 1582 (4.38, 1.68, 43.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 199.7: * O T HA LEU 123 - HB2 LEU 123 2.93 +/- 0.19 99.952% * 98.7431% (1.00 10.00 6.00 199.71) = 100.000% kept T HA LYS+ 99 - HB2 LEU 123 15.18 +/- 0.89 0.006% * 0.8565% (0.87 10.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 LEU 123 12.51 +/- 0.45 0.018% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 123 15.39 +/- 0.61 0.005% * 0.0968% (0.98 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 LEU 123 14.27 +/- 1.19 0.009% * 0.0520% (0.53 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 123 14.39 +/- 0.60 0.008% * 0.0371% (0.38 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 LEU 123 21.49 +/- 1.18 0.001% * 0.0953% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LEU 123 20.18 +/- 1.11 0.001% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 123 25.80 +/- 1.52 0.000% * 0.0337% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1583 (1.68, 1.68, 43.16 ppm): 1 diagonal assignment: * HB2 LEU 123 - HB2 LEU 123 (1.00) kept Peak 1585 (1.85, 1.68, 43.16 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.32, residual support = 199.7: * O T HG LEU 123 - HB2 LEU 123 2.44 +/- 0.29 99.576% * 97.8726% (0.69 10.00 5.32 199.71) = 100.000% kept QB LYS+ 66 - HB2 LEU 123 7.12 +/- 0.88 0.354% * 0.0220% (0.15 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 LEU 123 11.94 +/- 2.79 0.046% * 0.1315% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LEU 123 10.76 +/- 0.65 0.018% * 0.1190% (0.84 1.00 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 LEU 123 14.56 +/- 0.57 0.003% * 0.7496% (0.53 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HB2 LEU 123 17.15 +/- 1.23 0.001% * 0.3962% (0.28 10.00 0.02 0.02) = 0.000% HB ILE 103 - HB2 LEU 123 18.67 +/- 0.79 0.001% * 0.1278% (0.90 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 LEU 123 20.35 +/- 0.97 0.000% * 0.1035% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 LEU 123 18.77 +/- 0.81 0.001% * 0.0586% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 LEU 123 17.20 +/- 0.49 0.001% * 0.0250% (0.18 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LEU 123 22.84 +/- 1.37 0.000% * 0.1236% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 LEU 123 23.45 +/- 1.01 0.000% * 0.0979% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 LEU 123 27.43 +/- 0.86 0.000% * 0.0922% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LEU 123 28.15 +/- 0.69 0.000% * 0.0807% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.04 A, kept. Peak 1586 (0.86, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.95, residual support = 199.7: * O T QD1 LEU 123 - HB2 LEU 123 2.71 +/- 0.33 99.666% * 99.6081% (1.00 10.00 5.95 199.71) = 100.000% kept QG1 VAL 70 - HB2 LEU 123 8.40 +/- 1.22 0.222% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 123 9.40 +/- 0.91 0.086% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 123 11.72 +/- 0.85 0.018% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 123 15.63 +/- 1.02 0.004% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 123 15.17 +/- 0.77 0.004% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.03 A, kept. Peak 1587 (0.82, 1.68, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 199.7: * O T QD2 LEU 123 - HB2 LEU 123 2.88 +/- 0.29 99.706% * 99.4960% (1.00 10.00 4.75 199.71) = 99.999% kept T HG3 LYS+ 121 - HB2 LEU 123 8.28 +/- 0.81 0.266% * 0.4843% (0.49 10.00 0.02 2.36) = 0.001% HB3 LEU 104 - HB2 LEU 123 11.72 +/- 0.85 0.029% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.08 A, kept. Peak 1594 (4.38, 1.85, 26.16 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 5.42, residual support = 199.7: * O T HA LEU 123 - HG LEU 123 3.26 +/- 0.75 99.789% * 99.5102% (0.69 10.00 5.42 199.71) = 100.000% kept HA ASP- 113 - HG LEU 123 12.42 +/- 1.21 0.079% * 0.0524% (0.36 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 123 14.06 +/- 1.04 0.031% * 0.0975% (0.67 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG LEU 123 12.60 +/- 0.71 0.055% * 0.0373% (0.26 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 123 15.17 +/- 0.99 0.015% * 0.0863% (0.60 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 123 14.01 +/- 1.27 0.025% * 0.0524% (0.36 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 123 21.25 +/- 1.32 0.002% * 0.0960% (0.66 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG LEU 123 18.65 +/- 1.06 0.004% * 0.0339% (0.23 1.00 0.02 0.02) = 0.000% HA SER 13 - HG LEU 123 24.34 +/- 1.46 0.001% * 0.0339% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1595 (1.68, 1.85, 26.16 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 5.32, residual support = 199.7: * O T HB2 LEU 123 - HG LEU 123 2.44 +/- 0.29 99.839% * 96.6014% (0.69 10.00 5.32 199.71) = 100.000% kept HB2 LYS+ 121 - HG LEU 123 7.40 +/- 0.61 0.132% * 0.0298% (0.21 1.00 0.02 2.36) = 0.000% T QD LYS+ 65 - HG LEU 123 12.19 +/- 0.96 0.011% * 0.3295% (0.23 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG LEU 123 17.51 +/- 0.98 0.001% * 0.8664% (0.62 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG LEU 123 19.05 +/- 1.14 0.001% * 0.8917% (0.63 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG LEU 123 12.08 +/- 1.01 0.012% * 0.0397% (0.28 1.00 0.02 0.02) = 0.000% T HG3 PRO 93 - HG LEU 123 19.57 +/- 1.01 0.000% * 0.9639% (0.69 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG LEU 123 15.35 +/- 0.90 0.002% * 0.0433% (0.31 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG LEU 123 18.68 +/- 1.35 0.001% * 0.0547% (0.39 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG LEU 123 18.84 +/- 1.15 0.001% * 0.0625% (0.44 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HG LEU 123 21.59 +/- 1.09 0.000% * 0.0774% (0.55 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG LEU 123 25.25 +/- 0.99 0.000% * 0.0397% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.02 A, kept. Peak 1596 (1.63, 1.85, 26.16 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 5.21, residual support = 199.7: * O T HB3 LEU 123 - HG LEU 123 2.76 +/- 0.11 99.989% * 97.8109% (0.69 10.00 5.21 199.71) = 100.000% kept T HD3 LYS+ 111 - HG LEU 123 18.34 +/- 1.22 0.001% * 0.8772% (0.62 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG LEU 123 19.59 +/- 2.25 0.001% * 0.9781% (0.69 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG LEU 123 13.85 +/- 0.58 0.007% * 0.0848% (0.60 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG LEU 123 17.59 +/- 0.99 0.002% * 0.0554% (0.39 1.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG LEU 123 21.79 +/- 1.58 0.000% * 0.1936% (0.14 10.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.02 A, kept. Peak 1597 (1.85, 1.85, 26.16 ppm): 1 diagonal assignment: * HG LEU 123 - HG LEU 123 (0.47) kept Peak 1598 (0.86, 1.85, 26.16 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 5.62, residual support = 199.7: * O T QD1 LEU 123 - HG LEU 123 2.12 +/- 0.01 99.835% * 99.6081% (0.69 10.00 5.62 199.71) = 100.000% kept QG1 VAL 70 - HG LEU 123 7.67 +/- 1.41 0.101% * 0.0919% (0.63 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 123 7.87 +/- 1.00 0.059% * 0.0340% (0.23 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HG LEU 123 12.30 +/- 0.62 0.003% * 0.0832% (0.57 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 123 13.78 +/- 1.00 0.001% * 0.0832% (0.57 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 123 14.75 +/- 1.17 0.001% * 0.0996% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1599 (0.82, 1.85, 26.16 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.44, residual support = 199.7: * O T QD2 LEU 123 - HG LEU 123 2.13 +/- 0.01 99.976% * 99.9316% (0.69 10.00 4.44 199.71) = 100.000% kept HG3 LYS+ 121 - HG LEU 123 9.28 +/- 0.80 0.021% * 0.0486% (0.33 1.00 0.02 2.36) = 0.000% HB3 LEU 104 - HG LEU 123 12.30 +/- 0.62 0.003% * 0.0198% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1600 (4.38, 0.86, 26.01 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 199.7: * T HA LEU 123 - QD1 LEU 123 2.46 +/- 0.68 99.786% * 99.5102% (1.00 10.00 6.05 199.71) = 100.000% kept HA ASP- 113 - QD1 LEU 123 10.63 +/- 0.74 0.063% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA ILE 56 - QD1 LEU 123 11.41 +/- 0.83 0.033% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA PRO 58 - QD1 LEU 123 10.12 +/- 0.77 0.067% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD1 LEU 123 10.63 +/- 1.11 0.028% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QD1 LEU 123 11.63 +/- 0.93 0.016% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD1 LEU 123 16.69 +/- 1.07 0.002% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD1 LEU 123 14.65 +/- 1.06 0.004% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 123 19.43 +/- 1.29 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1601 (1.68, 0.86, 26.01 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.95, residual support = 199.7: * O T HB2 LEU 123 - QD1 LEU 123 2.71 +/- 0.33 98.288% * 99.3293% (1.00 10.00 5.95 199.71) = 99.999% kept HB2 LYS+ 121 - QD1 LEU 123 5.62 +/- 0.16 1.524% * 0.0307% (0.31 1.00 0.02 2.36) = 0.000% QD LYS+ 99 - QD1 LEU 123 9.29 +/- 0.82 0.092% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - QD1 LEU 123 9.79 +/- 0.87 0.055% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 123 12.18 +/- 0.68 0.015% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 123 14.60 +/- 0.92 0.005% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 123 15.11 +/- 1.03 0.004% * 0.0917% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD1 LEU 123 14.72 +/- 1.09 0.005% * 0.0643% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 123 15.87 +/- 0.69 0.003% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QD1 LEU 123 14.78 +/- 0.95 0.005% * 0.0562% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 123 17.50 +/- 0.70 0.002% * 0.0795% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD1 LEU 123 20.10 +/- 0.94 0.001% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.14 A, kept. Peak 1602 (1.63, 0.86, 26.01 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.83, residual support = 199.7: * O T HB3 LEU 123 - QD1 LEU 123 2.94 +/- 0.30 99.935% * 99.6484% (1.00 10.00 5.83 199.71) = 100.000% kept QB ALA 57 - QD1 LEU 123 11.19 +/- 0.66 0.038% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QD1 LEU 123 15.40 +/- 2.05 0.008% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD1 LEU 123 13.87 +/- 0.98 0.011% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD1 LEU 123 15.27 +/- 0.64 0.006% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QD1 LEU 123 17.95 +/- 1.15 0.002% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.35 A, kept. Peak 1603 (1.85, 0.86, 26.01 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.62, residual support = 199.7: * O T HG LEU 123 - QD1 LEU 123 2.12 +/- 0.01 95.703% * 98.8924% (0.69 10.00 5.62 199.71) = 99.998% kept HG3 PRO 68 - QD1 LEU 123 8.39 +/- 2.37 0.716% * 0.1329% (0.92 1.00 0.02 0.02) = 0.001% QB LYS+ 66 - QD1 LEU 123 4.14 +/- 0.83 3.543% * 0.0222% (0.15 1.00 0.02 0.02) = 0.001% HB3 ASP- 105 - QD1 LEU 123 8.43 +/- 0.43 0.026% * 0.1203% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 LEU 123 11.32 +/- 0.43 0.004% * 0.0757% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD1 LEU 123 14.92 +/- 0.58 0.001% * 0.1291% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - QD1 LEU 123 12.82 +/- 1.13 0.002% * 0.0400% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 LEU 123 15.36 +/- 1.06 0.001% * 0.1045% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 123 14.72 +/- 0.68 0.001% * 0.0592% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 56 - QD1 LEU 123 12.99 +/- 0.79 0.002% * 0.0252% (0.18 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 LEU 123 17.53 +/- 1.02 0.000% * 0.1249% (0.87 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 LEU 123 18.34 +/- 1.03 0.000% * 0.0989% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 LEU 123 21.57 +/- 0.69 0.000% * 0.0931% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 LEU 123 21.99 +/- 0.73 0.000% * 0.0815% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1604 (0.86, 0.86, 26.01 ppm): 1 diagonal assignment: * QD1 LEU 123 - QD1 LEU 123 (1.00) kept Peak 1605 (0.82, 0.86, 26.01 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 199.7: * O T QD2 LEU 123 - QD1 LEU 123 2.11 +/- 0.04 99.871% * 99.7540% (1.00 10.00 4.92 199.71) = 100.000% kept HG3 LYS+ 121 - QD1 LEU 123 7.25 +/- 0.69 0.115% * 0.0486% (0.49 1.00 0.02 2.36) = 0.000% T HB3 LEU 104 - QD1 LEU 123 9.42 +/- 0.62 0.014% * 0.1974% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1606 (4.38, 0.82, 23.66 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 199.7: * T HA LEU 123 - QD2 LEU 123 2.94 +/- 0.17 99.854% * 99.5102% (1.00 10.00 4.76 199.71) = 100.000% kept HA PRO 58 - QD2 LEU 123 10.61 +/- 0.89 0.054% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ILE 56 - QD2 LEU 123 12.45 +/- 0.90 0.020% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 123 11.36 +/- 0.58 0.034% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA LEU 40 - QD2 LEU 123 12.59 +/- 1.00 0.019% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - QD2 LEU 123 13.75 +/- 0.73 0.011% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 123 15.41 +/- 0.95 0.005% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA ASN 35 - QD2 LEU 123 18.51 +/- 0.98 0.002% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 123 19.91 +/- 1.12 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.10 A, kept. Peak 1607 (1.68, 0.82, 23.66 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 199.7: * O T HB2 LEU 123 - QD2 LEU 123 2.88 +/- 0.29 99.546% * 99.0560% (1.00 10.00 4.75 199.71) = 99.999% kept T HB2 LYS+ 121 - QD2 LEU 123 7.82 +/- 0.18 0.284% * 0.3057% (0.31 10.00 0.02 2.36) = 0.001% QD LYS+ 65 - QD2 LEU 123 9.59 +/- 0.93 0.104% * 0.0338% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 123 11.00 +/- 0.77 0.039% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 123 15.78 +/- 0.60 0.004% * 0.0888% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 123 14.27 +/- 0.67 0.008% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 123 17.10 +/- 1.01 0.003% * 0.0914% (0.92 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 123 17.29 +/- 0.83 0.003% * 0.0988% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD2 LEU 123 16.50 +/- 1.00 0.003% * 0.0641% (0.65 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - QD2 LEU 123 16.08 +/- 1.00 0.004% * 0.0561% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 123 19.18 +/- 0.82 0.001% * 0.0793% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - QD2 LEU 123 22.25 +/- 0.88 0.001% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1608 (1.63, 0.82, 23.66 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.52, residual support = 199.7: * O T HB3 LEU 123 - QD2 LEU 123 2.26 +/- 0.32 99.990% * 99.6484% (1.00 10.00 4.52 199.71) = 100.000% kept QB ALA 57 - QD2 LEU 123 11.88 +/- 0.70 0.006% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - QD2 LEU 123 16.64 +/- 1.96 0.001% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 123 16.55 +/- 0.64 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD2 LEU 123 15.37 +/- 0.96 0.001% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QD2 LEU 123 18.62 +/- 1.38 0.000% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 1609 (1.85, 0.82, 23.66 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 4.44, residual support = 199.7: * O T HG LEU 123 - QD2 LEU 123 2.13 +/- 0.01 95.902% * 98.6685% (0.69 10.00 4.44 199.71) = 99.999% kept QB LYS+ 66 - QD2 LEU 123 4.04 +/- 0.73 3.769% * 0.0222% (0.15 1.00 0.02 0.02) = 0.001% HG3 PRO 68 - QD2 LEU 123 8.47 +/- 2.14 0.318% * 0.1326% (0.92 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QD2 LEU 123 10.86 +/- 0.39 0.006% * 0.1200% (0.84 1.00 0.02 0.02) = 0.000% T HB ILE 56 - QD2 LEU 123 14.24 +/- 0.76 0.001% * 0.2516% (0.18 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD2 LEU 123 13.42 +/- 0.46 0.002% * 0.0756% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD2 LEU 123 16.73 +/- 0.90 0.000% * 0.1043% (0.73 1.00 0.02 0.02) = 0.000% HB ILE 103 - QD2 LEU 123 17.34 +/- 0.50 0.000% * 0.1288% (0.90 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD2 LEU 123 18.22 +/- 1.36 0.000% * 0.1246% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 41 - QD2 LEU 123 15.03 +/- 1.00 0.001% * 0.0399% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 123 17.14 +/- 0.59 0.000% * 0.0591% (0.41 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 123 19.57 +/- 1.10 0.000% * 0.0987% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD2 LEU 123 23.64 +/- 0.70 0.000% * 0.0929% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD2 LEU 123 23.84 +/- 0.72 0.000% * 0.0813% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 1610 (0.86, 0.82, 23.66 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.92, residual support = 199.7: * O T QD1 LEU 123 - QD2 LEU 123 2.11 +/- 0.04 99.718% * 99.6081% (1.00 10.00 4.92 199.71) = 100.000% kept QG1 VAL 70 - QD2 LEU 123 6.78 +/- 1.06 0.173% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 123 7.19 +/- 0.99 0.099% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - QD2 LEU 123 11.85 +/- 0.95 0.004% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 123 11.74 +/- 0.57 0.003% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 123 12.83 +/- 0.93 0.002% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1611 (0.82, 0.82, 23.66 ppm): 1 diagonal assignment: * QD2 LEU 123 - QD2 LEU 123 (1.00) kept Peak 1612 (4.11, 4.11, 54.16 ppm): 2 diagonal assignments: * HA ALA 124 - HA ALA 124 (1.00) kept HA ALA 34 - HA ALA 34 (0.04) kept Peak 1614 (1.35, 4.11, 54.16 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 9.48: * O T QB ALA 124 - HA ALA 124 2.13 +/- 0.01 99.760% * 95.0497% (1.00 10.00 1.00 9.48) = 100.000% kept T HB2 LEU 31 - HA ALA 34 7.77 +/- 0.20 0.043% * 0.1424% (0.07 10.00 0.02 4.94) = 0.000% HG2 LYS+ 38 - HA ALA 34 6.40 +/- 0.18 0.137% * 0.0049% (0.03 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 34 8.02 +/- 0.48 0.038% * 0.0068% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 124 14.08 +/- 0.51 0.001% * 0.1705% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 34 10.55 +/- 0.85 0.008% * 0.0216% (0.11 1.00 0.02 0.02) = 0.000% T QB ALA 124 - HA ALA 34 15.78 +/- 1.48 0.001% * 0.2201% (0.12 10.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 124 14.14 +/- 1.22 0.001% * 0.0587% (0.31 1.00 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 124 25.06 +/- 0.70 0.000% * 1.7548% (0.92 10.00 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 34 17.91 +/- 0.25 0.000% * 0.2032% (0.11 10.00 0.02 0.02) = 0.000% T HB2 LEU 31 - HA ALA 124 24.53 +/- 1.27 0.000% * 1.2298% (0.65 10.00 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 124 18.66 +/- 1.11 0.000% * 0.1863% (0.98 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 124 20.88 +/- 1.00 0.000% * 0.1835% (0.97 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 34 14.82 +/- 0.71 0.001% * 0.0197% (0.10 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 124 18.15 +/- 0.75 0.000% * 0.0648% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 34 11.50 +/- 0.51 0.004% * 0.0039% (0.02 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 34 15.89 +/- 0.72 0.001% * 0.0212% (0.11 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 124 23.31 +/- 0.73 0.000% * 0.1705% (0.90 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 34 13.68 +/- 1.66 0.002% * 0.0044% (0.02 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 124 19.73 +/- 1.60 0.000% * 0.0423% (0.22 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 124 22.51 +/- 0.54 0.000% * 0.1076% (0.57 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 124 20.01 +/- 1.87 0.000% * 0.0376% (0.20 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 124 20.43 +/- 0.58 0.000% * 0.0474% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 34 18.41 +/- 0.42 0.000% * 0.0176% (0.09 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 34 17.02 +/- 0.38 0.000% * 0.0075% (0.04 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 124 23.17 +/- 1.07 0.000% * 0.0333% (0.18 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 124 29.99 +/- 1.01 0.000% * 0.1522% (0.80 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 34 22.34 +/- 0.79 0.000% * 0.0197% (0.10 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 34 27.19 +/- 0.40 0.000% * 0.0125% (0.07 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 34 27.67 +/- 0.60 0.000% * 0.0055% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 1629 (1.35, 1.35, 20.20 ppm): 1 diagonal assignment: * QB ALA 124 - QB ALA 124 (1.00) kept Peak 1630 (4.11, 1.35, 20.20 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 9.48: * O T HA ALA 124 - QB ALA 124 2.13 +/- 0.01 99.997% * 97.7043% (1.00 10.00 1.00 9.48) = 100.000% kept T HA ALA 34 - QB ALA 124 15.78 +/- 1.48 0.001% * 0.6666% (0.34 10.00 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 124 14.03 +/- 0.59 0.001% * 0.0951% (0.49 1.00 0.02 0.02) = 0.000% T HA ASN 28 - QB ALA 124 22.30 +/- 1.22 0.000% * 1.0281% (0.53 10.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 124 19.56 +/- 1.66 0.000% * 0.1264% (0.65 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 124 22.21 +/- 0.61 0.000% * 0.1915% (0.98 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 124 17.60 +/- 1.37 0.000% * 0.0387% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 124 27.68 +/- 0.75 0.000% * 0.1493% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 1633 (1.63, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.68, residual support = 199.7: * O T HB3 LEU 123 - HB2 LEU 123 1.75 +/- 0.00 100.000% * 97.4949% (1.00 10.00 5.68 199.71) = 100.000% kept T HD3 LYS+ 111 - HB2 LEU 123 18.47 +/- 0.58 0.000% * 0.8744% (0.90 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LEU 123 20.48 +/- 1.94 0.000% * 0.9749% (1.00 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB2 LEU 123 19.13 +/- 0.98 0.000% * 0.5520% (0.57 10.00 0.02 0.02) = 0.000% QB ALA 57 - HB2 LEU 123 15.25 +/- 0.39 0.000% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 LEU 123 23.29 +/- 1.28 0.000% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1634 (1.63, 1.63, 43.16 ppm): 1 diagonal assignment: * HB3 LEU 123 - HB3 LEU 123 (1.00) kept Peak 1635 (1.68, 1.63, 43.16 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 5.68, residual support = 199.7: O T HB2 LEU 123 - HB3 LEU 123 1.75 +/- 0.00 99.982% * 96.4170% (0.99 10.00 5.68 199.71) = 100.000% kept HB2 LYS+ 121 - HB3 LEU 123 7.84 +/- 0.66 0.016% * 0.0365% (0.38 1.00 0.02 2.36) = 0.000% T QD LYS+ 65 - HB3 LEU 123 13.62 +/- 1.00 0.001% * 0.3999% (0.41 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 123 18.74 +/- 1.13 0.000% * 0.8125% (0.84 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HB3 LEU 123 19.26 +/- 1.36 0.000% * 0.9388% (0.97 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LEU 123 18.64 +/- 1.25 0.000% * 0.6293% (0.65 10.00 0.02 0.02) = 0.000% QD LYS+ 99 - HB3 LEU 123 12.08 +/- 1.09 0.001% * 0.0332% (0.34 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 123 16.23 +/- 1.10 0.000% * 0.0365% (0.38 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HB3 LEU 123 26.96 +/- 1.15 0.000% * 0.4735% (0.49 10.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 123 21.53 +/- 1.08 0.000% * 0.0971% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB3 LEU 123 20.61 +/- 1.12 0.000% * 0.0551% (0.57 1.00 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 123 23.46 +/- 1.17 0.000% * 0.0706% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1636 (0.86, 1.63, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.83, residual support = 199.7: * O T QD1 LEU 123 - HB3 LEU 123 2.94 +/- 0.30 99.566% * 99.6081% (1.00 10.00 5.83 199.71) = 100.000% kept QG1 VAL 70 - HB3 LEU 123 8.47 +/- 1.25 0.310% * 0.0919% (0.92 1.00 0.02 0.02) = 0.000% HB3 LEU 63 - HB3 LEU 123 9.76 +/- 0.91 0.095% * 0.0340% (0.34 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 123 12.61 +/- 0.93 0.018% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HB3 LEU 123 15.85 +/- 1.10 0.005% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HB3 LEU 123 15.41 +/- 0.84 0.005% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.11 A, kept. Peak 1637 (0.82, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.52, residual support = 199.7: * O T QD2 LEU 123 - HB3 LEU 123 2.26 +/- 0.32 99.945% * 99.9316% (1.00 10.00 4.52 199.71) = 100.000% kept HG3 LYS+ 121 - HB3 LEU 123 9.36 +/- 0.71 0.047% * 0.0486% (0.49 1.00 0.02 2.36) = 0.000% HB3 LEU 104 - HB3 LEU 123 12.61 +/- 0.93 0.008% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.01 A, kept. Peak 1638 (1.85, 1.63, 43.16 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.21, residual support = 199.7: * O T HG LEU 123 - HB3 LEU 123 2.76 +/- 0.11 99.228% * 95.7694% (0.69 10.00 5.21 199.71) = 99.998% kept T HG3 PRO 68 - HB3 LEU 123 11.41 +/- 2.69 0.149% * 1.2870% (0.92 10.00 0.02 0.02) = 0.002% QB LYS+ 66 - HB3 LEU 123 6.76 +/- 0.84 0.595% * 0.0215% (0.15 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 LEU 123 11.83 +/- 0.82 0.018% * 0.1165% (0.84 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HB3 LEU 123 20.48 +/- 1.04 0.001% * 1.0124% (0.73 10.00 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB3 LEU 123 23.33 +/- 1.41 0.000% * 1.2094% (0.87 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 LEU 123 15.51 +/- 0.74 0.003% * 0.0734% (0.53 1.00 0.02 0.02) = 0.000% HB ILE 103 - HB3 LEU 123 19.63 +/- 0.93 0.001% * 0.1250% (0.90 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB3 LEU 123 17.74 +/- 1.36 0.002% * 0.0388% (0.28 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 LEU 123 19.67 +/- 1.01 0.001% * 0.0573% (0.41 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 LEU 123 17.96 +/- 1.07 0.001% * 0.0244% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 LEU 123 24.25 +/- 1.10 0.000% * 0.0958% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 LEU 123 28.42 +/- 1.09 0.000% * 0.0902% (0.65 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 LEU 123 28.90 +/- 0.84 0.000% * 0.0789% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 1639 (4.38, 1.63, 43.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.89, residual support = 199.7: * O T HA LEU 123 - HB3 LEU 123 2.62 +/- 0.14 99.979% * 99.5102% (1.00 10.00 5.89 199.71) = 100.000% kept HA ASP- 113 - HB3 LEU 123 13.42 +/- 0.80 0.007% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 LEU 123 15.71 +/- 1.03 0.003% * 0.0863% (0.87 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 LEU 123 14.66 +/- 1.28 0.004% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 123 16.05 +/- 0.85 0.002% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 123 14.64 +/- 0.83 0.004% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB3 LEU 123 21.80 +/- 1.25 0.000% * 0.0960% (0.97 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LEU 123 20.02 +/- 1.11 0.001% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 123 25.49 +/- 1.44 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 1657 (1.50, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 319.6: * O HD2 LYS+ 121 - HD3 LYS+ 121 1.75 +/- 0.00 98.615% * 98.3440% (1.00 5.62 319.58) = 99.998% kept O HB3 LYS+ 121 - HD3 LYS+ 121 3.82 +/- 0.39 1.358% * 0.1080% (0.31 0.02 319.58) = 0.002% HG LEU 104 - HD3 LYS+ 121 8.62 +/- 2.02 0.019% * 0.1080% (0.31 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 121 11.16 +/- 2.84 0.007% * 0.0613% (0.18 0.02 0.02) = 0.000% QD LYS+ 66 - HD3 LYS+ 121 13.92 +/- 1.11 0.000% * 0.2801% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 111 - HD3 LYS+ 121 12.75 +/- 1.68 0.001% * 0.0779% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD3 LYS+ 121 18.42 +/- 1.53 0.000% * 0.3467% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD3 LYS+ 121 19.92 +/- 1.67 0.000% * 0.2673% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 121 20.87 +/- 1.72 0.000% * 0.3376% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD3 LYS+ 121 18.93 +/- 1.09 0.000% * 0.0692% (0.20 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1658 (1.41, 1.41, 29.95 ppm): 1 diagonal assignment: * HD3 LYS+ 121 - HD3 LYS+ 121 (1.00) kept Peak 1659 (1.15, 1.41, 29.95 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 319.6: * O HG2 LYS+ 121 - HD3 LYS+ 121 2.67 +/- 0.33 99.699% * 99.1172% (1.00 6.28 319.58) = 99.999% kept QG2 VAL 107 - HD3 LYS+ 121 8.75 +/- 0.89 0.150% * 0.2913% (0.92 0.02 0.02) = 0.000% HG13 ILE 119 - HD3 LYS+ 121 8.73 +/- 0.98 0.126% * 0.0974% (0.31 0.02 1.19) = 0.000% HG13 ILE 103 - HD3 LYS+ 121 11.82 +/- 1.20 0.023% * 0.1536% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HD3 LYS+ 121 20.18 +/- 1.45 0.001% * 0.2527% (0.80 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 121 18.79 +/- 2.11 0.001% * 0.0878% (0.28 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.01 A, kept. Peak 1660 (0.80, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 319.6: * O T HG3 LYS+ 121 - HD3 LYS+ 121 2.56 +/- 0.29 99.912% * 98.9917% (1.00 10.00 5.98 319.58) = 100.000% kept T QD1 ILE 56 - HD3 LYS+ 121 11.55 +/- 0.75 0.013% * 0.6004% (0.61 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - HD3 LYS+ 121 9.29 +/- 0.62 0.068% * 0.0482% (0.49 1.00 0.02 2.36) = 0.000% T QD2 LEU 73 - HD3 LYS+ 121 14.28 +/- 1.83 0.007% * 0.3377% (0.34 10.00 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 121 19.24 +/- 1.94 0.001% * 0.0220% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1661 (1.66, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 7.06, residual support = 319.6: * O HB2 LYS+ 121 - HD3 LYS+ 121 3.10 +/- 0.31 99.456% * 97.8517% (1.00 1.00 7.06 319.58) = 99.999% kept HB2 LEU 123 - HD3 LYS+ 121 8.38 +/- 1.00 0.489% * 0.0856% (0.31 1.00 0.02 2.36) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 121 15.13 +/- 2.05 0.011% * 0.7711% (0.28 10.00 0.02 0.02) = 0.000% QD LYS+ 102 - HD3 LYS+ 121 13.32 +/- 1.06 0.021% * 0.1459% (0.53 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 LYS+ 121 17.02 +/- 2.29 0.007% * 0.2487% (0.90 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HD3 LYS+ 121 17.94 +/- 1.39 0.004% * 0.2767% (1.00 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD3 LYS+ 121 18.38 +/- 1.26 0.003% * 0.1682% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 57 - HD3 LYS+ 121 16.02 +/- 0.69 0.006% * 0.0856% (0.31 1.00 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 121 22.09 +/- 1.45 0.001% * 0.2718% (0.98 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 121 18.82 +/- 0.89 0.002% * 0.0946% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.04 A, kept. Peak 1662 (2.75, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 0.996, support = 5.82, residual support = 312.4: * O QE LYS+ 121 - HD3 LYS+ 121 2.45 +/- 0.14 95.627% * 62.0858% (1.00 5.86 319.58) = 97.303% kept HB3 HIS 122 - HD3 LYS+ 121 6.31 +/- 2.10 4.373% * 37.6411% (0.84 4.26 52.30) = 2.697% kept HG2 GLN 30 - HD3 LYS+ 121 22.34 +/- 2.14 0.000% * 0.1455% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 121 23.39 +/- 1.96 0.000% * 0.0950% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 121 27.52 +/- 0.91 0.000% * 0.0327% (0.15 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1663 (3.94, 1.41, 29.95 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.72, residual support = 319.5: * T HA LYS+ 121 - HD3 LYS+ 121 4.37 +/- 0.51 74.560% * 99.1042% (1.00 10.00 6.72 319.58) = 99.972% kept QB SER 117 - HD3 LYS+ 121 6.34 +/- 2.15 21.599% * 0.0828% (0.84 1.00 0.02 0.02) = 0.024% HA ALA 120 - HD3 LYS+ 121 7.51 +/- 0.47 3.502% * 0.0757% (0.76 1.00 0.02 1.47) = 0.004% T HA LYS+ 65 - HD3 LYS+ 121 18.09 +/- 1.73 0.027% * 0.3381% (0.34 10.00 0.02 0.02) = 0.000% HA PHE 60 - HD3 LYS+ 121 12.69 +/- 1.44 0.245% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 121 15.90 +/- 0.97 0.047% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 121 21.23 +/- 2.13 0.011% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 121 21.69 +/- 0.83 0.007% * 0.0407% (0.41 1.00 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 121 25.36 +/- 0.71 0.002% * 0.0937% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 121 25.52 +/- 0.89 0.002% * 0.0982% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 1665 (1.50, 1.52, 32.89 ppm): 1 diagonal assignment: HB3 LYS+ 121 - HB3 LYS+ 121 (0.26) kept Reference assignment not found: HD2 LYS+ 121 - HB3 LYS+ 121 Peak 1666 (1.52, 1.52, 32.89 ppm): 1 diagonal assignment: * HB3 LYS+ 121 - HB3 LYS+ 121 (0.70) kept Peak 1667 (1.15, 1.52, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 7.7, residual support = 319.6: * O T HG2 LYS+ 121 - HB3 LYS+ 121 2.75 +/- 0.10 99.746% * 99.7211% (0.84 10.00 7.70 319.58) = 100.000% kept QG2 VAL 107 - HB3 LYS+ 121 8.93 +/- 0.23 0.087% * 0.0921% (0.77 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB3 LYS+ 121 8.23 +/- 0.38 0.149% * 0.0308% (0.26 1.00 0.02 1.19) = 0.000% HG13 ILE 103 - HB3 LYS+ 121 12.23 +/- 1.06 0.015% * 0.0485% (0.41 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB3 LYS+ 121 20.22 +/- 0.68 0.001% * 0.0799% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB3 LYS+ 121 19.01 +/- 1.42 0.001% * 0.0277% (0.23 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1668 (0.80, 1.52, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 7.02, residual support = 319.6: * O T HG3 LYS+ 121 - HB3 LYS+ 121 2.33 +/- 0.17 99.936% * 99.5295% (0.84 10.00 7.02 319.58) = 100.000% kept QD2 LEU 123 - HB3 LYS+ 121 8.29 +/- 0.19 0.054% * 0.0484% (0.41 1.00 0.02 2.36) = 0.000% T QD2 LEU 73 - HB3 LYS+ 121 14.34 +/- 1.57 0.002% * 0.3395% (0.28 10.00 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LYS+ 121 11.60 +/- 0.57 0.007% * 0.0604% (0.51 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB3 LYS+ 121 19.48 +/- 1.50 0.000% * 0.0222% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 1669 (1.66, 1.52, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 8.76, residual support = 319.6: * O T HB2 LYS+ 121 - HB3 LYS+ 121 1.75 +/- 0.00 99.973% * 97.1314% (0.84 10.00 8.76 319.58) = 100.000% kept HB2 LEU 123 - HB3 LYS+ 121 7.09 +/- 0.61 0.025% * 0.0300% (0.26 1.00 0.02 2.36) = 0.000% T QD LYS+ 102 - HB3 LYS+ 121 13.62 +/- 1.45 0.001% * 0.5110% (0.44 10.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LYS+ 121 16.88 +/- 1.07 0.000% * 0.8711% (0.75 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 121 17.51 +/- 0.75 0.000% * 0.9692% (0.83 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB3 LYS+ 121 15.55 +/- 0.68 0.000% * 0.2701% (0.23 10.00 0.02 0.02) = 0.000% QB ALA 57 - HB3 LYS+ 121 15.96 +/- 0.53 0.000% * 0.0300% (0.26 1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB3 LYS+ 121 18.47 +/- 0.97 0.000% * 0.0589% (0.51 1.00 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 121 22.58 +/- 0.96 0.000% * 0.0952% (0.82 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 121 19.13 +/- 0.44 0.000% * 0.0331% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1670 (2.75, 1.52, 32.89 ppm): 5 chemical-shift based assignments, quality = 0.817, support = 6.76, residual support = 284.7: * QE LYS+ 121 - HB3 LYS+ 121 4.05 +/- 0.35 80.977% * 60.2221% (0.84 1.00 6.97 319.58) = 86.950% kept HB3 HIS 122 - HB3 LYS+ 121 5.52 +/- 0.82 19.017% * 38.4873% (0.70 1.00 5.34 52.30) = 13.050% kept T HG2 GLN 30 - HB3 LYS+ 121 22.49 +/- 1.59 0.003% * 1.1865% (0.57 10.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB3 LYS+ 121 23.73 +/- 1.20 0.002% * 0.0774% (0.37 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HB3 LYS+ 121 27.94 +/- 0.69 0.001% * 0.0267% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.01 A, kept. Peak 1671 (3.94, 1.52, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 8.22, residual support = 319.6: * O T HA LYS+ 121 - HB3 LYS+ 121 2.55 +/- 0.28 98.896% * 99.1042% (0.84 10.00 8.22 319.58) = 99.999% kept QB SER 117 - HB3 LYS+ 121 6.40 +/- 0.83 0.542% * 0.0828% (0.70 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB3 LYS+ 121 6.23 +/- 0.13 0.547% * 0.0757% (0.64 1.00 0.02 1.47) = 0.000% T HA LYS+ 65 - HB3 LYS+ 121 17.55 +/- 0.97 0.001% * 0.3381% (0.28 10.00 0.02 0.02) = 0.000% HA PHE 60 - HB3 LYS+ 121 12.42 +/- 0.78 0.011% * 0.0276% (0.23 1.00 0.02 0.02) = 0.000% HB THR 94 - HB3 LYS+ 121 16.36 +/- 0.67 0.002% * 0.0982% (0.83 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LYS+ 121 20.70 +/- 1.40 0.001% * 0.0407% (0.34 1.00 0.02 0.02) = 0.000% QB SER 85 - HB3 LYS+ 121 22.31 +/- 0.95 0.000% * 0.0407% (0.34 1.00 0.02 0.02) = 0.000% QB SER 48 - HB3 LYS+ 121 25.65 +/- 0.66 0.000% * 0.0937% (0.79 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LYS+ 121 25.71 +/- 0.68 0.000% * 0.0982% (0.83 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 1672 (1.52, 1.66, 32.89 ppm): 9 chemical-shift based assignments, quality = 0.798, support = 8.66, residual support = 319.6: * O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 76.139% * 55.3563% (0.84 10.00 8.76 319.58) = 80.473% kept O T HD2 LYS+ 121 - HB2 LYS+ 121 2.17 +/- 0.23 23.855% * 42.8727% (0.65 10.00 8.25 319.58) = 19.527% kept T QD LYS+ 66 - HB2 LYS+ 121 12.51 +/- 0.83 0.001% * 0.6396% (0.97 10.00 0.02 0.02) = 0.000% HG LEU 104 - HB2 LYS+ 121 9.19 +/- 0.42 0.004% * 0.0554% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 16.94 +/- 0.61 0.000% * 0.3752% (0.57 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 12.08 +/- 0.45 0.001% * 0.0481% (0.73 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 17.92 +/- 0.82 0.000% * 0.4552% (0.69 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 18.98 +/- 0.66 0.000% * 0.1653% (0.25 10.00 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 20.54 +/- 0.63 0.000% * 0.0323% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1674 (1.52, 3.94, 58.66 ppm): 18 chemical-shift based assignments, quality = 0.804, support = 8.12, residual support = 316.6: * O T HB3 LYS+ 121 - HA LYS+ 121 2.55 +/- 0.28 62.641% * 52.0655% (0.84 10.00 8.22 319.58) = 89.023% kept T HD2 LYS+ 121 - HA LYS+ 121 3.87 +/- 0.48 8.352% * 40.3240% (0.65 10.00 7.76 319.58) = 9.193% kept O T HG2 LYS+ 65 - HA LYS+ 65 3.05 +/- 0.46 28.215% * 2.2150% (0.04 10.00 5.27 158.81) = 1.706% kept T QD LYS+ 66 - HA LYS+ 65 5.61 +/- 0.57 0.757% * 3.7757% (0.06 10.00 5.49 26.93) = 0.078% T QD LYS+ 66 - HA LYS+ 121 12.41 +/- 0.88 0.006% * 0.6016% (0.97 10.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 10.44 +/- 0.67 0.015% * 0.0521% (0.84 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.90 +/- 0.70 0.001% * 0.3529% (0.57 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.31 +/- 0.84 0.000% * 0.4282% (0.69 10.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.31 +/- 0.41 0.002% * 0.0453% (0.73 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 13.54 +/- 0.82 0.003% * 0.0269% (0.04 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 17.55 +/- 0.97 0.001% * 0.0327% (0.05 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 16.93 +/- 1.46 0.001% * 0.0253% (0.04 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.56 +/- 0.81 0.005% * 0.0010% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.29 +/- 0.67 0.000% * 0.0303% (0.49 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 21.23 +/- 0.62 0.000% * 0.0155% (0.25 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.55 +/- 0.52 0.001% * 0.0019% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 18.67 +/- 0.93 0.000% * 0.0033% (0.05 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 21.34 +/- 0.67 0.000% * 0.0028% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1675 (1.41, 3.94, 58.66 ppm): 28 chemical-shift based assignments, quality = 0.904, support = 6.58, residual support = 303.9: * T HD3 LYS+ 121 - HA LYS+ 121 4.37 +/- 0.51 10.061% * 97.6597% (1.00 10.00 6.72 319.58) = 90.243% kept O T HG3 LYS+ 65 - HA LYS+ 65 2.73 +/- 0.66 87.573% * 1.2130% (0.01 10.00 5.27 158.81) = 9.756% kept QB ALA 61 - HA LYS+ 65 6.14 +/- 0.40 1.287% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 65 6.77 +/- 0.94 0.908% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 13.16 +/- 0.49 0.012% * 0.0847% (0.87 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 18.37 +/- 0.77 0.002% * 0.1933% (0.20 10.00 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 121 13.12 +/- 2.23 0.017% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 121 15.58 +/- 0.36 0.004% * 0.0514% (0.53 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 13.39 +/- 0.70 0.010% * 0.0193% (0.20 1.00 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 121 14.98 +/- 0.27 0.006% * 0.0301% (0.31 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 22.25 +/- 1.52 0.001% * 0.2435% (0.25 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 18.09 +/- 1.73 0.002% * 0.0613% (0.06 10.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 65 11.44 +/- 0.80 0.038% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 13.64 +/- 0.51 0.010% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 16.88 +/- 1.08 0.003% * 0.0153% (0.02 10.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 22.42 +/- 0.53 0.000% * 0.0974% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 65 11.29 +/- 0.59 0.035% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 14.11 +/- 1.53 0.009% * 0.0037% (0.04 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 121 23.02 +/- 0.80 0.000% * 0.0592% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 121 26.08 +/- 0.79 0.000% * 0.0942% (0.97 1.00 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 16.92 +/- 0.69 0.003% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 25.59 +/- 2.09 0.000% * 0.0592% (0.61 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 13.35 +/- 0.51 0.011% * 0.0009% (0.01 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 21.01 +/- 0.55 0.001% * 0.0151% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 65 16.75 +/- 0.72 0.003% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 121 26.22 +/- 1.05 0.000% * 0.0475% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 65 22.78 +/- 1.03 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 65 21.83 +/- 0.98 0.001% * 0.0030% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.08 A, kept. Peak 1676 (2.75, 2.75, 41.87 ppm): 1 diagonal assignment: * QE LYS+ 121 - QE LYS+ 121 (1.00) kept Peak 1684 (0.24, 0.24, 20.84 ppm): 1 diagonal assignment: * QG2 THR 118 - QG2 THR 118 (0.80) kept Peak 1685 (3.69, 3.69, 67.42 ppm): 1 diagonal assignment: * HA THR 118 - HA THR 118 (0.80) kept Peak 1686 (3.88, 3.88, 68.07 ppm): 1 diagonal assignment: * HB THR 118 - HB THR 118 (1.00) kept Peak 1694 (1.98, 1.46, 42.01 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.1, residual support = 231.1: * O T HB2 LEU 115 - HB3 LEU 115 1.75 +/- 0.00 99.816% * 98.6779% (1.00 10.00 6.10 231.07) = 100.000% kept T HB2 LEU 67 - HB3 LEU 40 7.47 +/- 1.84 0.050% * 0.0927% (0.09 10.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 115 5.55 +/- 0.45 0.117% * 0.0305% (0.31 1.00 0.02 17.03) = 0.000% HG3 PRO 58 - HB3 LEU 115 8.44 +/- 0.81 0.010% * 0.0985% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 14.39 +/- 1.78 0.000% * 0.7902% (0.80 10.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 13.92 +/- 1.22 0.000% * 0.0519% (0.53 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 12.56 +/- 0.88 0.001% * 0.0274% (0.28 1.00 0.02 0.02) = 0.000% T HB2 LEU 115 - HB3 LEU 40 16.57 +/- 0.97 0.000% * 0.1158% (0.12 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 40 10.78 +/- 1.69 0.003% * 0.0052% (0.05 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 115 17.90 +/- 1.93 0.000% * 0.0442% (0.45 1.00 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 13.37 +/- 1.61 0.001% * 0.0061% (0.06 1.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 40 12.68 +/- 1.22 0.001% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 115 17.87 +/- 1.16 0.000% * 0.0370% (0.38 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 40 15.98 +/- 0.97 0.000% * 0.0036% (0.04 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 40 19.56 +/- 1.10 0.000% * 0.0116% (0.12 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 25.09 +/- 1.23 0.000% * 0.0032% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1695 (1.46, 1.46, 42.01 ppm): 2 diagonal assignments: * HB3 LEU 115 - HB3 LEU 115 (1.00) kept HB3 LEU 40 - HB3 LEU 40 (0.04) kept Peak 1704 (2.43, 2.43, 41.54 ppm): 2 diagonal assignments: * QE LYS+ 112 - QE LYS+ 112 (0.70) kept HB3 ASP- 62 - HB3 ASP- 62 (0.07) kept Peak 1709 (1.37, 1.19, 32.81 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 7.19, residual support = 236.3: * O T HB2 LYS+ 112 - HB3 LYS+ 112 1.75 +/- 0.00 99.998% * 98.3538% (1.00 10.00 7.19 236.25) = 100.000% kept T HB VAL 42 - HB3 LYS+ 112 18.12 +/- 0.58 0.000% * 0.9304% (0.95 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LYS+ 112 11.30 +/- 0.61 0.001% * 0.0479% (0.49 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LYS+ 112 16.83 +/- 0.30 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HB3 LYS+ 112 17.75 +/- 1.31 0.000% * 0.0930% (0.95 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 112 15.34 +/- 1.45 0.000% * 0.0152% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 112 16.66 +/- 0.65 0.000% * 0.0245% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 112 18.82 +/- 0.59 0.000% * 0.0441% (0.45 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HB3 LYS+ 112 22.38 +/- 0.64 0.000% * 0.0964% (0.98 1.00 0.02 0.02) = 0.000% QB LEU 98 - HB3 LYS+ 112 19.92 +/- 0.44 0.000% * 0.0273% (0.28 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 112 20.87 +/- 0.86 0.000% * 0.0335% (0.34 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HB3 LYS+ 112 26.55 +/- 1.34 0.000% * 0.0975% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HB3 LYS+ 112 29.21 +/- 1.00 0.000% * 0.0882% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 12 - HB3 LYS+ 112 28.56 +/- 1.55 0.000% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.44 A violated in 0 structures by 0.00 A, kept. Peak 1710 (1.19, 1.19, 32.81 ppm): 1 diagonal assignment: * HB3 LYS+ 112 - HB3 LYS+ 112 (1.00) kept Peak 1716 (1.20, 1.11, 29.98 ppm): 6 chemical-shift based assignments, quality = 0.914, support = 4.26, residual support = 236.3: * O HD2 LYS+ 112 - HD3 LYS+ 112 1.75 +/- 0.00 83.536% * 53.7442% (0.95 4.20 236.25) = 85.671% kept O HB3 LYS+ 112 - HD3 LYS+ 112 2.38 +/- 0.29 16.459% * 45.6215% (0.72 4.66 236.25) = 14.329% kept HG3 LYS+ 111 - HD3 LYS+ 112 9.25 +/- 0.63 0.005% * 0.0961% (0.36 0.02 26.48) = 0.000% QG2 THR 94 - HD3 LYS+ 112 12.90 +/- 0.51 0.001% * 0.2051% (0.76 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 112 22.38 +/- 0.74 0.000% * 0.2539% (0.94 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 112 19.77 +/- 0.78 0.000% * 0.0791% (0.29 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1717 (1.11, 1.11, 29.98 ppm): 1 diagonal assignment: * HD3 LYS+ 112 - HD3 LYS+ 112 (0.89) kept Peak 1724 (2.02, 1.53, 33.52 ppm): 12 chemical-shift based assignments, quality = 0.994, support = 6.66, residual support = 311.0: * O HB2 LYS+ 111 - HB3 LYS+ 111 1.75 +/- 0.00 82.025% * 92.5640% (1.00 6.74 315.20) = 98.639% kept QB GLU- 114 - HB3 LYS+ 111 2.66 +/- 0.78 17.972% * 5.8287% (0.57 0.75 5.29) = 1.361% kept HB ILE 119 - HB3 LYS+ 111 9.86 +/- 0.40 0.003% * 0.0611% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LYS+ 111 23.08 +/- 0.74 0.000% * 0.2721% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - HB3 LYS+ 111 24.54 +/- 0.89 0.000% * 0.2721% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 LYS+ 111 24.42 +/- 1.18 0.000% * 0.2381% (0.87 0.02 0.02) = 0.000% HB ILE 19 - HB3 LYS+ 111 22.60 +/- 0.58 0.000% * 0.1336% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LYS+ 111 23.49 +/- 1.90 0.000% * 0.1129% (0.41 0.02 0.02) = 0.000% HG3 GLN 30 - HB3 LYS+ 111 25.51 +/- 0.48 0.000% * 0.1336% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LYS+ 111 29.84 +/- 0.44 0.000% * 0.2462% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 LYS+ 111 23.92 +/- 0.55 0.000% * 0.0611% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 LYS+ 111 25.26 +/- 0.59 0.000% * 0.0763% (0.28 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 1725 (1.53, 1.53, 33.52 ppm): 1 diagonal assignment: * HB3 LYS+ 111 - HB3 LYS+ 111 (1.00) kept Peak 1743 (1.09, 1.09, 22.46 ppm): 2 diagonal assignments: * QG1 VAL 107 - QG1 VAL 107 (1.00) kept QG2 VAL 24 - QG2 VAL 24 (0.06) kept Peak 1745 (1.15, 1.15, 21.16 ppm): 1 diagonal assignment: * QG2 VAL 107 - QG2 VAL 107 (1.00) kept Peak 1747 (1.09, 4.48, 62.32 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 55.0: * O T QG1 VAL 107 - HA VAL 107 2.29 +/- 0.06 99.967% * 99.5482% (1.00 10.00 3.63 55.04) = 100.000% kept HD3 LYS+ 112 - HA VAL 107 11.66 +/- 0.58 0.006% * 0.0723% (0.73 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 9.71 +/- 0.50 0.018% * 0.0154% (0.15 1.00 0.02 0.26) = 0.000% T QG2 VAL 24 - HA VAL 107 17.45 +/- 0.49 0.001% * 0.2482% (0.25 10.00 0.02 0.02) = 0.000% HG LEU 63 - HA VAL 107 11.23 +/- 0.56 0.007% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HA VAL 107 17.80 +/- 1.40 0.001% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 18.83 +/- 0.53 0.000% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 1748 (1.15, 4.48, 62.32 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.63, residual support = 55.0: * O T QG2 VAL 107 - HA VAL 107 2.59 +/- 0.08 99.916% * 99.7501% (1.00 10.00 3.63 55.04) = 100.000% kept HG13 ILE 103 - HA VAL 107 10.34 +/- 0.40 0.026% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA VAL 107 11.15 +/- 0.57 0.017% * 0.0921% (0.92 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 9.71 +/- 0.50 0.039% * 0.0154% (0.15 1.00 0.02 0.26) = 0.000% QB ALA 20 - HA VAL 107 16.96 +/- 0.46 0.001% * 0.0565% (0.57 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 18.83 +/- 0.53 0.001% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1750 (1.86, 4.80, 54.18 ppm): 14 chemical-shift based assignments, quality = 0.998, support = 3.13, residual support = 40.9: * O T HB3 ASP- 105 - HA ASP- 105 3.02 +/- 0.03 91.754% * 83.7347% (1.00 10.00 3.12 41.18) = 98.651% kept QB LYS+ 106 - HA ASP- 105 4.67 +/- 0.03 6.716% * 15.6322% (0.87 1.00 4.30 20.24) = 1.348% kept HB ILE 103 - HA ASP- 105 6.40 +/- 0.26 1.054% * 0.0830% (0.99 1.00 0.02 4.34) = 0.001% HG12 ILE 103 - HA ASP- 105 7.39 +/- 0.35 0.448% * 0.0129% (0.15 1.00 0.02 4.34) = 0.000% HG LEU 123 - HA ASP- 105 13.87 +/- 0.62 0.010% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA ASP- 105 17.79 +/- 0.67 0.002% * 0.0792% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 56 - HA ASP- 105 15.72 +/- 0.56 0.005% * 0.0375% (0.45 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HA ASP- 105 19.48 +/- 2.32 0.002% * 0.0821% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ASP- 105 18.34 +/- 0.41 0.002% * 0.0821% (0.98 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ASP- 105 19.99 +/- 0.43 0.001% * 0.0751% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ASP- 105 17.00 +/- 0.29 0.003% * 0.0258% (0.31 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ASP- 105 23.22 +/- 1.03 0.000% * 0.0835% (1.00 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA ASP- 105 17.93 +/- 0.43 0.002% * 0.0147% (0.18 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HA ASP- 105 20.12 +/- 0.50 0.001% * 0.0286% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.88 A violated in 0 structures by 0.00 A, kept. Peak 1751 (2.23, 1.86, 47.73 ppm): 9 chemical-shift based assignments, quality = 0.946, support = 3.14, residual support = 41.2: * O T HB2 ASP- 105 - HB3 ASP- 105 1.75 +/- 0.00 99.974% * 99.5527% (0.95 10.00 3.14 41.18) = 100.000% kept HB2 MET 96 - HB3 ASP- 105 8.73 +/- 0.26 0.007% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 105 7.62 +/- 0.61 0.017% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 ASP- 105 14.11 +/- 0.64 0.000% * 0.1032% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 70 - HB3 ASP- 105 11.30 +/- 0.67 0.002% * 0.0234% (0.22 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 105 18.98 +/- 1.06 0.000% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 ASP- 105 21.99 +/- 0.57 0.000% * 0.1050% (1.00 1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 ASP- 105 18.61 +/- 0.62 0.000% * 0.0184% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 105 22.12 +/- 0.66 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 1752 (1.86, 1.86, 47.73 ppm): 1 diagonal assignment: * HB3 ASP- 105 - HB3 ASP- 105 (1.00) kept Peak 1761 (1.56, 1.37, 25.37 ppm): 20 chemical-shift based assignments, quality = 0.82, support = 4.91, residual support = 143.5: * O HG2 LYS+ 106 - HG3 LYS+ 106 1.75 +/- 0.00 49.999% * 63.6835% (1.00 1.00 4.72 135.17) = 64.920% kept O HG2 LYS+ 33 - HG3 LYS+ 33 1.75 +/- 0.00 49.999% * 34.4116% (0.49 1.00 5.25 158.87) = 35.080% kept T HB3 LYS+ 111 - HG3 LYS+ 106 11.54 +/- 0.33 0.001% * 0.4164% (0.15 10.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 102 11.60 +/- 1.33 0.001% * 0.0492% (0.18 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 106 17.87 +/- 0.41 0.000% * 0.2675% (0.99 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 65 12.55 +/- 1.30 0.000% * 0.0198% (0.07 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 106 19.49 +/- 1.19 0.000% * 0.2063% (0.76 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 65 17.59 +/- 1.37 0.000% * 0.0866% (0.32 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 106 16.14 +/- 0.76 0.000% * 0.0473% (0.18 1.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 33 20.67 +/- 0.77 0.000% * 0.1715% (0.64 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 33 21.06 +/- 1.42 0.000% * 0.1700% (0.63 1.00 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 102 17.21 +/- 1.81 0.000% * 0.0376% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 65 22.29 +/- 0.78 0.000% * 0.1133% (0.42 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 33 18.40 +/- 1.28 0.000% * 0.0300% (0.11 1.00 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG3 LYS+ 102 22.14 +/- 1.53 0.000% * 0.0759% (0.03 10.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 65 23.36 +/- 1.00 0.000% * 0.1123% (0.42 1.00 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 102 22.59 +/- 0.81 0.000% * 0.0487% (0.18 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 65 20.73 +/- 1.01 0.000% * 0.0175% (0.06 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 102 23.15 +/- 1.64 0.000% * 0.0086% (0.03 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 33 27.53 +/- 0.62 0.000% * 0.0265% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1762 (1.37, 1.37, 25.37 ppm): 4 diagonal assignments: * HG3 LYS+ 106 - HG3 LYS+ 106 (1.00) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.51) kept HG3 LYS+ 65 - HG3 LYS+ 65 (0.36) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.17) kept Peak 1770 (1.82, 1.82, 28.60 ppm): 1 diagonal assignment: * HG12 ILE 103 - HG12 ILE 103 (0.64) kept Peak 1771 (1.82, 1.16, 28.60 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 4.3, residual support = 138.2: * O T HG12 ILE 103 - HG13 ILE 103 1.75 +/- 0.00 99.921% * 99.2815% (0.80 10.00 4.30 138.18) = 100.000% kept QB LYS+ 102 - HG13 ILE 103 6.40 +/- 0.32 0.044% * 0.0900% (0.73 1.00 0.02 22.47) = 0.000% HB VAL 41 - HG13 ILE 103 7.08 +/- 1.22 0.033% * 0.1145% (0.92 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG13 ILE 103 11.52 +/- 0.71 0.001% * 0.0702% (0.57 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 103 17.00 +/- 0.76 0.000% * 0.1237% (1.00 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 103 16.77 +/- 0.50 0.000% * 0.1145% (0.92 1.00 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 103 17.78 +/- 0.75 0.000% * 0.0652% (0.53 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 103 19.24 +/- 0.49 0.000% * 0.0752% (0.61 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 103 21.17 +/- 0.42 0.000% * 0.0652% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 1773 (1.16, 1.16, 28.60 ppm): 1 diagonal assignment: * HG13 ILE 103 - HG13 ILE 103 (1.00) kept Peak 1786 (1.81, 1.81, 34.65 ppm): 2 diagonal assignments: * QB LYS+ 102 - QB LYS+ 102 (1.00) kept HB VAL 41 - HB VAL 41 (0.22) kept Peak 1825 (0.59, 0.59, 24.39 ppm): 1 diagonal assignment: * QD2 LEU 80 - QD2 LEU 80 (1.00) kept Peak 1828 (1.44, 1.44, 26.98 ppm): 4 diagonal assignments: * HG LEU 80 - HG LEU 80 (0.42) kept HG LEU 73 - HG LEU 73 (0.24) kept HG LEU 40 - HG LEU 40 (0.24) kept HG12 ILE 19 - HG12 ILE 19 (0.12) kept Peak 1835 (2.14, 2.14, 31.53 ppm): 2 diagonal assignments: * HB3 GLU- 79 - HB3 GLU- 79 (1.00) kept HB2 GLN 90 - HB2 GLN 90 (0.23) kept Peak 1858 (1.48, 1.41, 36.69 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.69, residual support = 178.3: * O HB2 LYS+ 74 - HB3 LYS+ 74 1.75 +/- 0.00 99.986% * 98.1804% (0.80 5.69 178.27) = 100.000% kept QG2 THR 26 - HB3 LYS+ 74 7.98 +/- 0.44 0.012% * 0.2269% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LYS+ 74 12.27 +/- 1.14 0.001% * 0.1933% (0.45 0.02 0.02) = 0.000% HB3 LEU 40 - HB3 LYS+ 74 16.21 +/- 1.12 0.000% * 0.3867% (0.90 0.02 0.02) = 0.000% HG LEU 115 - HB3 LYS+ 74 16.17 +/- 1.34 0.000% * 0.2962% (0.69 0.02 0.02) = 0.000% QB ALA 120 - HB3 LYS+ 74 18.32 +/- 0.51 0.000% * 0.2962% (0.69 0.02 0.02) = 0.000% HG LEU 67 - HB3 LYS+ 74 16.06 +/- 1.26 0.000% * 0.1075% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - HB3 LYS+ 74 15.02 +/- 0.88 0.000% * 0.0755% (0.18 0.02 0.02) = 0.000% HG LEU 40 - HB3 LYS+ 74 16.53 +/- 1.29 0.000% * 0.0755% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 LYS+ 74 20.16 +/- 1.44 0.000% * 0.1618% (0.38 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1859 (1.41, 1.41, 36.69 ppm): 1 diagonal assignment: * HB3 LYS+ 74 - HB3 LYS+ 74 (1.00) kept Peak 1861 (1.53, 1.53, 30.09 ppm): 2 diagonal assignments: * HD3 LYS+ 74 - HD3 LYS+ 74 (1.00) kept HD2 LYS+ 121 - HD2 LYS+ 121 (0.03) kept Peak 1884 (1.22, -0.08, 26.04 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.13, residual support = 212.9: * O T HG12 ILE 89 - HG13 ILE 89 1.75 +/- 0.00 99.998% * 99.3078% (1.00 10.00 5.13 212.87) = 100.000% kept HG2 LYS+ 74 - HG13 ILE 89 11.67 +/- 0.87 0.001% * 0.0445% (0.45 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG13 ILE 89 18.57 +/- 0.46 0.000% * 0.4083% (0.41 10.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG13 ILE 89 15.99 +/- 0.66 0.000% * 0.0984% (0.99 1.00 0.02 0.02) = 0.000% HG LEU 71 - HG13 ILE 89 15.58 +/- 0.71 0.000% * 0.0483% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - HG13 ILE 89 16.37 +/- 0.49 0.000% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HG13 ILE 89 18.58 +/- 0.43 0.000% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG13 ILE 89 20.52 +/- 0.88 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 1885 (-0.08, -0.08, 26.04 ppm): 1 diagonal assignment: * HG13 ILE 89 - HG13 ILE 89 (1.00) kept Peak 1887 (0.09, 0.09, 9.19 ppm): 1 diagonal assignment: * QD1 ILE 89 - QD1 ILE 89 (1.00) kept Peak 1902 (1.44, 1.44, 27.31 ppm): 5 diagonal assignments: * HG LEU 73 - HG LEU 73 (1.00) kept HG LEU 40 - HG LEU 40 (0.13) kept HG12 ILE 19 - HG12 ILE 19 (0.11) kept HG LEU 80 - HG LEU 80 (0.05) kept HG LEU 115 - HG LEU 115 (0.00) kept Peak 1909 (1.24, 1.24, 27.63 ppm): 2 diagonal assignments: * HG LEU 71 - HG LEU 71 (1.00) kept HG13 ILE 19 - HG13 ILE 19 (0.13) kept Peak 1923 (1.64, 1.64, 16.31 ppm): 1 diagonal assignment: * QB ALA 57 - QB ALA 57 (1.00) kept Peak 1924 (4.26, 1.64, 16.31 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 22.7: * O T HA ALA 57 - QB ALA 57 2.14 +/- 0.01 99.931% * 99.6237% (1.00 10.00 2.81 22.75) = 100.000% kept HA1 GLY 51 - QB ALA 57 8.38 +/- 0.46 0.029% * 0.0864% (0.87 1.00 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 57 8.36 +/- 0.72 0.034% * 0.0174% (0.18 1.00 0.02 0.02) = 0.000% HB THR 77 - QB ALA 57 11.96 +/- 0.76 0.004% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 57 15.19 +/- 0.73 0.001% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HA SER 117 - QB ALA 57 14.13 +/- 0.61 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HA THR 39 - QB ALA 57 18.91 +/- 0.54 0.000% * 0.0761% (0.76 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 57 17.55 +/- 0.66 0.000% * 0.0307% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - QB ALA 57 17.41 +/- 0.75 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 57 23.39 +/- 1.90 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 1926 (4.26, 4.26, 57.40 ppm): 1 diagonal assignment: * HA ALA 57 - HA ALA 57 (1.00) kept Peak 1933 (0.79, 0.79, 15.02 ppm): 1 diagonal assignment: * QD1 ILE 56 - QD1 ILE 56 (0.89) kept Peak 1940 (4.27, 4.27, 48.66 ppm): 1 diagonal assignment: * HA1 GLY 51 - HA1 GLY 51 (1.00) kept Peak 1941 (4.27, 3.94, 48.66 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.81, residual support = 9.83: * O T HA1 GLY 51 - HA2 GLY 51 1.75 +/- 0.00 99.997% * 97.5263% (1.00 10.00 2.81 9.83) = 100.000% kept HA ALA 57 - HA2 GLY 51 10.58 +/- 0.67 0.002% * 0.0846% (0.87 1.00 0.02 0.02) = 0.000% HB THR 77 - HA2 GLY 51 12.91 +/- 0.44 0.001% * 0.0475% (0.49 1.00 0.02 0.02) = 0.000% T HA SER 85 - HA2 GLY 51 21.15 +/- 0.58 0.000% * 0.4747% (0.49 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HA2 GLY 51 15.45 +/- 0.47 0.000% * 0.0401% (0.41 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HA2 GLY 51 17.91 +/- 0.51 0.000% * 0.0923% (0.95 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HA2 GLY 51 26.56 +/- 0.53 0.000% * 0.5915% (0.61 10.00 0.02 0.02) = 0.000% T HA THR 39 - HA2 GLY 51 30.71 +/- 0.67 0.000% * 0.9560% (0.98 10.00 0.02 0.02) = 0.000% T HA SER 117 - HA2 GLY 51 22.66 +/- 0.55 0.000% * 0.1505% (0.15 10.00 0.02 0.02) = 0.000% HA MET 11 - HA2 GLY 51 34.94 +/- 3.27 0.000% * 0.0366% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1942 (3.94, 3.94, 48.66 ppm): 1 diagonal assignment: * HA2 GLY 51 - HA2 GLY 51 (1.00) kept Peak 1975 (0.76, 0.76, 22.78 ppm): 3 diagonal assignments: * QG1 VAL 41 - QG1 VAL 41 (1.00) kept QG2 VAL 18 - QG2 VAL 18 (0.58) kept QD2 LEU 104 - QD2 LEU 104 (0.01) kept Peak 1986 (2.86, 2.86, 38.12 ppm): 1 diagonal assignment: * HB3 ASN 35 - HB3 ASN 35 (1.00) kept Peak 2005 (2.11, 2.11, 32.16 ppm): 2 diagonal assignments: * HB VAL 24 - HB VAL 24 (1.00) kept HB2 PRO 68 - HB2 PRO 68 (0.51) kept Peak 2007 (1.07, 1.10, 23.10 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 2.7, residual support = 63.6: * O T QG2 VAL 24 - QG1 VAL 24 2.06 +/- 0.04 99.999% * 99.5951% (1.00 10.00 2.70 63.60) = 100.000% kept T QG1 VAL 107 - QG1 VAL 24 15.66 +/- 1.12 0.001% * 0.2483% (0.25 10.00 0.02 0.02) = 0.000% HG LEU 63 - QG1 VAL 24 19.10 +/- 1.17 0.000% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 24 22.94 +/- 1.41 0.000% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2010 (4.81, 4.81, 72.92 ppm): 1 diagonal assignment: * HB THR 23 - HB THR 23 (1.00) kept Peak 2025 (0.69, 0.69, 16.64 ppm): 1 diagonal assignment: * QG2 ILE 19 - QG2 ILE 19 (1.00) kept Peak 2031 (3.96, 3.96, 45.84 ppm): 1 diagonal assignment: * HA2 GLY 16 - HA2 GLY 16 (1.00) kept Peak 2038 (1.46, 1.46, 26.98 ppm): 3 diagonal assignments: * HG LEU 40 - HG LEU 40 (1.00) kept HG LEU 115 - HG LEU 115 (0.35) kept HG LEU 73 - HG LEU 73 (0.13) kept Peak 2039 (0.98, 0.98, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 40 - QD2 LEU 40 (1.00) kept Peak 2040 (0.98, 0.98, 27.63 ppm): 1 diagonal assignment: * QD1 LEU 67 - QD1 LEU 67 (1.00) kept Peak 2045 (1.35, 1.35, 27.95 ppm): 1 diagonal assignment: * HG LEU 98 - HG LEU 98 (1.00) kept Peak 2047 (4.99, 4.99, 52.22 ppm): 2 diagonal assignments: * HA LEU 67 - HA LEU 67 (1.00) kept HA ASP- 76 - HA ASP- 76 (0.04) kept Peak 2050 (0.91, 0.91, 26.66 ppm): 1 diagonal assignment: * QD1 LEU 40 - QD1 LEU 40 (1.00) kept Peak 2051 (1.98, 1.98, 42.52 ppm): 1 diagonal assignment: * HB2 LEU 67 - HB2 LEU 67 (0.53) kept Peak 2052 (1.43, 1.43, 42.52 ppm): 1 diagonal assignment: * HB3 LEU 67 - HB3 LEU 67 (0.89) kept Peak 2055 (1.46, 1.46, 26.01 ppm): 2 diagonal assignments: * HG LEU 67 - HG LEU 67 (1.00) kept QG LYS+ 66 - QG LYS+ 66 (0.03) kept Peak 2056 (0.92, 0.92, 24.07 ppm): 1 diagonal assignment: * QD2 LEU 67 - QD2 LEU 67 (1.00) kept Peak 2057 (3.84, 3.84, 51.93 ppm): 1 diagonal assignment: * HD3 PRO 52 - HD3 PRO 52 (1.00) kept Peak 2062 (3.33, 3.33, 50.60 ppm): 2 diagonal assignments: * HD3 PRO 68 - HD3 PRO 68 (1.00) kept HD3 PRO 93 - HD3 PRO 93 (0.18) kept Peak 2063 (3.75, 3.75, 50.60 ppm): 2 diagonal assignments: * HD2 PRO 68 - HD2 PRO 68 (1.00) kept HD3 PRO 58 - HD3 PRO 58 (0.02) kept Peak 2067 (3.72, 3.72, 50.93 ppm): 2 diagonal assignments: * HD3 PRO 58 - HD3 PRO 58 (0.89) kept HD2 PRO 68 - HD2 PRO 68 (0.01) kept Peak 2077 (1.98, 1.98, 28.60 ppm): 1 diagonal assignment: * HG3 PRO 58 - HG3 PRO 58 (1.00) kept Peak 2082 (1.36, 1.36, 34.10 ppm): 1 diagonal assignment: * HB3 PRO 93 - HB3 PRO 93 (1.00) kept Peak 2086 (1.68, 1.68, 24.81 ppm): 1 diagonal assignment: * HG3 PRO 93 - HG3 PRO 93 (1.00) kept Peak 2090 (1.98, 1.98, 27.31 ppm): 1 diagonal assignment: * HG2 PRO 68 - HG2 PRO 68 (0.47) kept Peak 2091 (1.86, 1.86, 27.31 ppm): 2 diagonal assignments: * HG3 PRO 68 - HG3 PRO 68 (1.00) kept HG2 ARG+ 54 - HG2 ARG+ 54 (0.26) kept Peak 2094 (2.02, 2.02, 31.99 ppm): 1 diagonal assignment: * HB3 PRO 68 - HB3 PRO 68 (1.00) kept Peak 2097 (2.12, 2.12, 38.95 ppm): 1 diagonal assignment: * HG3 GLU- 100 - HG3 GLU- 100 (1.00) kept Peak 2111 (1.95, 1.95, 30.44 ppm): 1 diagonal assignment: * HB3 ARG+ 54 - HB3 ARG+ 54 (1.00) kept Peak 2115 (3.25, 3.25, 43.59 ppm): 1 diagonal assignment: * HD3 ARG+ 54 - HD3 ARG+ 54 (1.00) kept Peak 2117 (1.86, 1.86, 27.63 ppm): 2 diagonal assignments: * HG2 ARG+ 54 - HG2 ARG+ 54 (1.00) kept HG3 PRO 68 - HG3 PRO 68 (0.26) kept Peak 2119 (1.60, 1.60, 27.63 ppm): 1 diagonal assignment: * HG3 ARG+ 54 - HG3 ARG+ 54 (1.00) kept Peak 2122 (2.15, 2.15, 30.04 ppm): 2 diagonal assignments: * QB GLU- 36 - QB GLU- 36 (1.00) kept HB3 GLU- 29 - HB3 GLU- 29 (0.27) kept Peak 2133 (2.73, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 162.4: * O T HG2 GLN 30 - HG3 GLN 30 1.75 +/- 0.00 99.990% * 99.4743% (1.00 10.00 6.31 162.43) = 100.000% kept HB3 ASN 28 - HG3 GLN 30 8.63 +/- 0.56 0.008% * 0.0918% (0.92 1.00 0.02 8.30) = 0.000% QE LYS+ 121 - HB2 LYS+ 111 11.84 +/- 1.80 0.002% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 PRO 93 19.06 +/- 1.29 0.000% * 0.0775% (0.08 10.00 0.02 0.02) = 0.000% QE LYS+ 121 - HG3 GLN 30 20.12 +/- 2.82 0.000% * 0.0683% (0.69 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HG3 GLN 30 18.69 +/- 0.99 0.000% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 LYS+ 111 26.49 +/- 1.01 0.000% * 0.1999% (0.20 10.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 LYS+ 111 15.44 +/- 0.64 0.000% * 0.0068% (0.07 1.00 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 PRO 93 16.07 +/- 1.14 0.000% * 0.0053% (0.05 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 PRO 93 17.06 +/- 0.65 0.000% * 0.0026% (0.03 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 PRO 93 21.64 +/- 0.86 0.000% * 0.0072% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 111 27.93 +/- 0.44 0.000% * 0.0185% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 2134 (2.03, 2.03, 33.78 ppm): 3 diagonal assignments: * HG3 GLN 30 - HG3 GLN 30 (1.00) kept HB2 LYS+ 111 - HB2 LYS+ 111 (0.10) kept HB2 PRO 93 - HB2 PRO 93 (0.02) kept Peak 2141 (2.92, 1.55, 25.23 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 4.66, residual support = 158.9: * O QE LYS+ 33 - HG2 LYS+ 33 2.99 +/- 0.25 94.819% * 96.1691% (1.00 4.66 158.87) = 99.993% kept HB2 ASP- 78 - QG LYS+ 81 5.33 +/- 0.32 3.581% * 0.1279% (0.31 0.02 0.64) = 0.005% HB2 ASN 35 - HG2 LYS+ 33 7.84 +/- 0.72 0.361% * 0.1408% (0.34 0.02 0.69) = 0.001% HB2 ASP- 76 - QG LYS+ 81 6.59 +/- 0.29 0.924% * 0.0440% (0.11 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 33 10.36 +/- 0.91 0.090% * 0.4047% (0.98 0.02 0.02) = 0.000% HB2 ASP- 86 - QG LYS+ 81 9.46 +/- 0.35 0.107% * 0.1358% (0.33 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 106 11.46 +/- 1.10 0.038% * 0.1720% (0.42 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 33 10.91 +/- 1.76 0.051% * 0.0637% (0.15 0.02 0.02) = 0.000% HB2 ASN 28 - QG LYS+ 81 14.29 +/- 0.49 0.009% * 0.1938% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 33 17.13 +/- 1.67 0.003% * 0.3703% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 33 17.70 +/- 0.58 0.002% * 0.2836% (0.69 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 106 19.38 +/- 0.91 0.001% * 0.2455% (0.59 0.02 0.02) = 0.000% QE LYS+ 33 - HG2 LYS+ 106 19.59 +/- 0.81 0.001% * 0.2504% (0.61 0.02 0.02) = 0.000% QE LYS+ 33 - QG LYS+ 81 19.50 +/- 1.53 0.002% * 0.1977% (0.48 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 106 21.10 +/- 0.94 0.001% * 0.2246% (0.54 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 18.72 +/- 1.20 0.002% * 0.0854% (0.21 0.02 0.02) = 0.000% QE LYS+ 65 - QG LYS+ 81 21.20 +/- 0.95 0.001% * 0.1773% (0.43 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 33 19.37 +/- 0.60 0.001% * 0.0919% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 33 23.39 +/- 0.53 0.000% * 0.2671% (0.65 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 106 21.71 +/- 0.68 0.001% * 0.1620% (0.39 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 106 19.56 +/- 0.69 0.001% * 0.0558% (0.14 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 21.55 +/- 0.93 0.001% * 0.0674% (0.16 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 106 20.51 +/- 0.97 0.001% * 0.0386% (0.09 0.02 0.02) = 0.000% HB2 ASN 69 - QG LYS+ 81 26.33 +/- 0.52 0.000% * 0.0305% (0.07 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 2142 (1.55, 1.55, 25.23 ppm): 3 diagonal assignments: * HG2 LYS+ 33 - HG2 LYS+ 33 (1.00) kept HG2 LYS+ 106 - HG2 LYS+ 106 (0.46) kept QG LYS+ 81 - QG LYS+ 81 (0.40) kept Peak 2144 (1.55, 1.86, 32.27 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.67, residual support = 158.9: * O T HG2 LYS+ 33 - QB LYS+ 33 2.26 +/- 0.08 99.996% * 98.2551% (1.00 10.00 5.67 158.87) = 100.000% kept T QG LYS+ 81 - QB LYS+ 33 18.39 +/- 0.55 0.000% * 0.8207% (0.84 10.00 0.02 0.02) = 0.000% T HG2 LYS+ 106 - QB LYS+ 33 18.70 +/- 0.67 0.000% * 0.7509% (0.76 10.00 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 33 13.76 +/- 0.59 0.002% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 33 16.18 +/- 0.97 0.001% * 0.0517% (0.53 1.00 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 33 19.47 +/- 1.14 0.000% * 0.0369% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 33 24.80 +/- 0.39 0.000% * 0.0478% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 2145 (3.02, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.999, support = 4.58, residual support = 208.4: * QE LYS+ 38 - HA LYS+ 38 4.59 +/- 0.29 67.502% * 98.0476% (1.00 1.00 4.58 208.56) = 99.918% kept QE LYS+ 99 - HA LYS+ 38 6.40 +/- 0.82 12.273% * 0.3839% (0.90 1.00 0.02 0.02) = 0.071% QE LYS+ 99 - HA GLU- 100 6.38 +/- 0.52 10.354% * 0.0232% (0.05 1.00 0.02 39.29) = 0.004% QE LYS+ 102 - HA LYS+ 38 11.43 +/- 1.56 0.468% * 0.3951% (0.92 1.00 0.02 0.02) = 0.003% QE LYS+ 38 - HA GLU- 100 7.11 +/- 0.75 5.352% * 0.0259% (0.06 1.00 0.02 0.02) = 0.002% QE LYS+ 102 - HA GLU- 100 8.15 +/- 1.06 3.665% * 0.0239% (0.06 1.00 0.02 0.02) = 0.001% T HB3 TRP 27 - HA LYS+ 38 16.72 +/- 0.34 0.029% * 0.9530% (0.22 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA LYS+ 38 14.36 +/- 0.40 0.075% * 0.0847% (0.20 1.00 0.02 0.02) = 0.000% T HB3 TRP 27 - HA GLU- 100 15.29 +/- 0.69 0.052% * 0.0576% (0.01 10.00 0.02 0.02) = 0.000% HB2 PHE 97 - HA GLU- 100 11.93 +/- 0.40 0.230% * 0.0051% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.08 A, kept. Peak 2154 (3.02, 3.02, 42.83 ppm): 3 diagonal assignments: * QE LYS+ 38 - QE LYS+ 38 (1.00) kept QE LYS+ 99 - QE LYS+ 99 (0.24) kept QE LYS+ 102 - QE LYS+ 102 (0.21) kept Peak 2160 (1.33, 1.33, 26.01 ppm): 2 diagonal assignments: * HG2 LYS+ 99 - HG2 LYS+ 99 (1.00) kept HG2 LYS+ 38 - HG2 LYS+ 38 (0.27) kept Peak 2162 (1.70, 1.70, 30.22 ppm): 2 diagonal assignments: * QD LYS+ 99 - QD LYS+ 99 (1.00) kept QD LYS+ 106 - QD LYS+ 106 (0.80) kept Peak 2172 (1.38, 1.38, 25.13 ppm): 4 diagonal assignments: * HG3 LYS+ 65 - HG3 LYS+ 65 (1.00) kept HG3 LYS+ 33 - HG3 LYS+ 33 (0.86) kept HG3 LYS+ 102 - HG3 LYS+ 102 (0.80) kept HG3 LYS+ 106 - HG3 LYS+ 106 (0.36) kept Peak 2173 (2.93, 1.38, 25.13 ppm): 24 chemical-shift based assignments, quality = 0.869, support = 4.88, residual support = 158.8: O T QE LYS+ 33 - HG3 LYS+ 33 2.35 +/- 0.44 63.899% * 42.4513% (0.77 10.00 5.31 158.87) = 57.920% kept * O T QE LYS+ 65 - HG3 LYS+ 65 2.69 +/- 0.57 35.953% * 54.8141% (1.00 10.00 4.28 158.81) = 42.080% kept HB2 ASN 35 - HG3 LYS+ 33 7.19 +/- 0.42 0.104% * 0.0287% (0.52 1.00 0.02 0.69) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 16.15 +/- 1.92 0.002% * 0.4916% (0.90 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 33 10.56 +/- 1.80 0.021% * 0.0457% (0.83 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 16.44 +/- 1.55 0.001% * 0.4001% (0.73 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 17.90 +/- 1.44 0.001% * 0.4733% (0.86 10.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 11.95 +/- 1.87 0.008% * 0.0271% (0.49 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 11.98 +/- 0.51 0.007% * 0.0212% (0.39 1.00 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 18.82 +/- 0.75 0.000% * 0.2063% (0.38 10.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 15.10 +/- 0.86 0.001% * 0.0412% (0.75 1.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 20.52 +/- 1.01 0.000% * 0.2301% (0.42 10.00 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 25.14 +/- 1.68 0.000% * 0.4461% (0.81 10.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 17.28 +/- 1.30 0.001% * 0.0430% (0.79 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 18.13 +/- 1.28 0.001% * 0.0437% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 19.16 +/- 0.37 0.000% * 0.0222% (0.41 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 17.91 +/- 0.85 0.000% * 0.0140% (0.25 1.00 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.08 +/- 1.00 0.000% * 0.0529% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 24.89 +/- 1.09 0.000% * 0.0506% (0.92 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 23.42 +/- 1.27 0.000% * 0.0332% (0.61 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 23.45 +/- 1.15 0.000% * 0.0206% (0.38 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 24.35 +/- 1.35 0.000% * 0.0178% (0.32 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 22.26 +/- 0.48 0.000% * 0.0086% (0.16 1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 28.53 +/- 1.05 0.000% * 0.0167% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2177 (2.16, 2.16, 36.74 ppm): 1 diagonal assignment: * HG3 GLU- 29 - HG3 GLU- 29 (1.00) kept Peak 2178 (2.25, 2.16, 36.74 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.69, residual support = 93.2: * O T HB2 GLU- 29 - HG3 GLU- 29 2.38 +/- 0.18 99.982% * 99.1144% (1.00 10.00 4.69 93.25) = 100.000% kept T QG GLN 90 - HG3 GLU- 29 18.73 +/- 2.07 0.001% * 0.4444% (0.45 10.00 0.02 0.02) = 0.000% QG GLU- 15 - HG3 GLU- 29 13.68 +/- 2.22 0.009% * 0.0196% (0.20 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HG3 GLU- 29 13.91 +/- 1.47 0.004% * 0.0306% (0.31 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 GLU- 29 16.14 +/- 1.17 0.002% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 GLU- 29 17.03 +/- 0.73 0.001% * 0.0444% (0.45 1.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 GLU- 29 17.06 +/- 0.94 0.001% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 29 18.27 +/- 0.63 0.001% * 0.0372% (0.38 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 GLU- 29 24.30 +/- 1.07 0.000% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HG3 GLU- 29 24.26 +/- 0.50 0.000% * 0.0681% (0.69 1.00 0.02 0.02) = 0.000% HG3 MET 92 - HG3 GLU- 29 26.53 +/- 1.35 0.000% * 0.0972% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 1 structures by 0.05 A, kept. Peak 2179 (2.43, 2.16, 36.74 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.45, residual support = 93.2: * O T HG2 GLU- 29 - HG3 GLU- 29 1.75 +/- 0.00 99.999% * 99.6674% (1.00 10.00 4.45 93.25) = 100.000% kept HB3 ASP- 86 - HG3 GLU- 29 14.77 +/- 0.55 0.000% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 GLU- 29 17.96 +/- 0.53 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HG3 GLU- 29 17.06 +/- 0.71 0.000% * 0.0222% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 29 25.82 +/- 1.07 0.000% * 0.0605% (0.61 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HG3 GLU- 29 26.39 +/- 0.88 0.000% * 0.0645% (0.65 1.00 0.02 0.02) = 0.000% HB VAL 107 - HG3 GLU- 29 23.63 +/- 0.66 0.000% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 2192 (2.21, 1.79, 31.50 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 4.31, residual support = 83.7: * O T QG GLN 17 - HB3 GLN 17 2.43 +/- 0.07 99.986% * 98.5118% (0.76 10.00 4.31 83.71) = 100.000% kept T HB VAL 70 - HB3 GLN 17 11.43 +/- 1.23 0.012% * 1.0767% (0.84 10.00 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLN 17 17.65 +/- 0.54 0.001% * 0.1278% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLN 17 18.02 +/- 1.22 0.001% * 0.0730% (0.57 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLN 17 20.64 +/- 0.97 0.000% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLN 17 21.59 +/- 1.33 0.000% * 0.0834% (0.65 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLN 17 21.60 +/- 0.78 0.000% * 0.0440% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 2193 (1.79, 1.79, 31.50 ppm): 1 diagonal assignment: * HB3 GLN 17 - HB3 GLN 17 (1.00) kept Peak 2195 (4.42, 1.79, 31.50 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.7: * O T HA GLN 17 - HB3 GLN 17 2.70 +/- 0.30 95.481% * 99.5390% (1.00 10.00 4.00 83.71) = 99.997% kept HA GLU- 15 - HB3 GLN 17 5.15 +/- 0.64 4.315% * 0.0564% (0.57 1.00 0.02 0.74) = 0.003% HA SER 13 - HB3 GLN 17 9.92 +/- 1.73 0.182% * 0.0564% (0.57 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 GLN 17 12.09 +/- 1.19 0.013% * 0.0524% (0.53 1.00 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 17 14.95 +/- 0.67 0.004% * 0.0604% (0.61 1.00 0.02 0.02) = 0.000% HA THR 46 - HB3 GLN 17 17.33 +/- 0.61 0.002% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HA SER 37 - HB3 GLN 17 18.61 +/- 1.33 0.001% * 0.0995% (1.00 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 GLN 17 16.71 +/- 0.97 0.002% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2196 (2.01, 1.79, 31.50 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 83.7: * O T HB2 GLN 17 - HB3 GLN 17 1.75 +/- 0.00 99.917% * 97.4347% (1.00 10.00 4.00 83.71) = 99.999% kept T QB GLU- 15 - HB3 GLN 17 6.34 +/- 0.44 0.049% * 0.9743% (1.00 10.00 0.02 0.74) = 0.000% T HB3 PRO 68 - HB3 GLN 17 10.01 +/- 2.91 0.009% * 0.7802% (0.80 10.00 0.02 0.02) = 0.000% HB ILE 19 - HB3 GLN 17 7.71 +/- 1.00 0.020% * 0.0552% (0.57 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HB3 GLN 17 12.63 +/- 1.04 0.001% * 0.4006% (0.41 10.00 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 GLN 17 11.03 +/- 2.13 0.003% * 0.0474% (0.49 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 GLN 17 12.85 +/- 1.14 0.001% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 GLN 17 20.94 +/- 1.11 0.000% * 0.0922% (0.95 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 GLN 17 21.62 +/- 0.79 0.000% * 0.0630% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 17 17.70 +/- 0.86 0.000% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 17 24.92 +/- 0.75 0.000% * 0.0966% (0.99 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 GLN 17 22.12 +/- 1.74 0.000% * 0.0217% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2202 (1.92, 1.92, 30.50 ppm): 2 diagonal assignments: * HB3 GLU- 14 - HB3 GLU- 14 (1.00) kept HG3 MET 11 - HG3 MET 11 (0.34) kept Peak 2204 (1.92, 4.31, 56.62 ppm): 12 chemical-shift based assignments, quality = 0.923, support = 3.09, residual support = 47.9: * O T HB3 GLU- 14 - HA GLU- 14 2.83 +/- 0.21 72.399% * 72.0932% (1.00 10.00 2.96 48.44) = 87.697% kept O T HG3 MET 11 - HA MET 11 3.49 +/- 0.59 27.356% * 26.7625% (0.37 10.00 4.00 43.74) = 12.301% kept T HG3 MET 11 - HA GLU- 14 10.08 +/- 1.67 0.093% * 0.6820% (0.95 10.00 0.02 0.02) = 0.001% T HB3 GLU- 14 - HA MET 11 9.89 +/- 1.94 0.148% * 0.2829% (0.39 10.00 0.02 0.02) = 0.001% HB2 LEU 40 - HA GLU- 14 17.37 +/- 1.58 0.002% * 0.0351% (0.49 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 22.45 +/- 0.86 0.000% * 0.0625% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 22.76 +/- 3.58 0.001% * 0.0138% (0.19 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 20.62 +/- 0.91 0.001% * 0.0200% (0.28 1.00 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 28.90 +/- 3.40 0.000% * 0.0245% (0.34 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 28.53 +/- 1.23 0.000% * 0.0111% (0.15 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 28.63 +/- 2.21 0.000% * 0.0079% (0.11 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 35.85 +/- 3.47 0.000% * 0.0044% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 2207 (2.01, 2.01, 31.54 ppm): 2 diagonal assignments: * QB GLU- 15 - QB GLU- 15 (0.99) kept HB2 GLN 17 - HB2 GLN 17 (0.98) kept Peak 2213 (4.91, 4.91, 52.55 ppm): 1 diagonal assignment: * HA MET 92 - HA MET 92 (1.00) kept Peak 2215 (1.89, 1.89, 34.43 ppm): 1 diagonal assignment: * HB2 MET 92 - HB2 MET 92 (1.00) kept Peak 2216 (1.69, 1.69, 34.43 ppm): 1 diagonal assignment: * HB3 MET 92 - HB3 MET 92 (1.00) kept Peak 2219 (1.89, 4.91, 52.55 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 62.1: * O T HB2 MET 92 - HA MET 92 2.68 +/- 0.32 99.634% * 99.5277% (1.00 10.00 3.87 62.08) = 100.000% kept HB ILE 56 - HA MET 92 8.43 +/- 1.34 0.143% * 0.0684% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HA MET 92 8.46 +/- 0.76 0.165% * 0.0197% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA MET 92 11.43 +/- 1.33 0.036% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HA MET 92 11.81 +/- 0.39 0.018% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 92 16.13 +/- 0.65 0.003% * 0.0941% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 92 20.39 +/- 1.23 0.001% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA MET 92 29.76 +/- 0.73 0.000% * 0.0831% (0.84 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA MET 92 23.28 +/- 1.09 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 92 26.94 +/- 1.50 0.000% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 92 34.73 +/- 3.95 0.000% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 5.50 A violated in 0 structures by 0.00 A, kept. Peak 2220 (1.69, 4.91, 52.55 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 4.22, residual support = 61.5: * O T HB3 MET 92 - HA MET 92 2.88 +/- 0.14 94.545% * 83.8283% (1.00 10.00 4.21 62.08) = 98.982% kept HG3 PRO 93 - HA MET 92 4.89 +/- 0.60 5.239% * 15.5537% (0.76 1.00 4.86 1.63) = 1.018% kept QG1 ILE 56 - HA MET 92 8.49 +/- 1.21 0.192% * 0.0166% (0.20 1.00 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA MET 92 13.60 +/- 0.95 0.010% * 0.0822% (0.98 1.00 0.02 0.02) = 0.000% QD LYS+ 106 - HA MET 92 13.55 +/- 0.55 0.009% * 0.0700% (0.84 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA MET 92 15.53 +/- 0.93 0.004% * 0.0809% (0.97 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HA MET 92 22.86 +/- 0.65 0.000% * 0.0671% (0.80 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HA MET 92 28.38 +/- 0.71 0.000% * 0.1866% (0.22 10.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA MET 92 24.05 +/- 0.58 0.000% * 0.0671% (0.80 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA MET 92 23.06 +/- 1.01 0.000% * 0.0475% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.05 A, kept. Peak 2221 (2.31, 2.31, 33.13 ppm): 1 diagonal assignment: * HG2 MET 92 - HG2 MET 92 (1.00) kept Peak 2222 (2.24, 2.24, 33.13 ppm): 1 diagonal assignment: * HG3 MET 92 - HG3 MET 92 (1.00) kept Peak 2223 (2.31, 4.91, 52.55 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 2.49, residual support = 62.1: * O T HG2 MET 92 - HA MET 92 2.68 +/- 0.32 80.674% * 99.5593% (1.00 10.00 2.49 62.08) = 99.984% kept HG2 PRO 52 - HA MET 92 4.21 +/- 1.23 19.302% * 0.0644% (0.65 1.00 0.02 0.02) = 0.015% QG GLU- 114 - HA MET 92 11.64 +/- 0.96 0.015% * 0.0987% (0.99 1.00 0.02 0.02) = 0.000% HB2 GLU- 79 - HA MET 92 12.52 +/- 1.32 0.009% * 0.0961% (0.97 1.00 0.02 0.02) = 0.000% HG3 GLU- 25 - HA MET 92 24.71 +/- 1.34 0.000% * 0.0446% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA MET 92 31.45 +/- 1.19 0.000% * 0.0996% (1.00 1.00 0.02 0.02) = 0.000% QB MET 11 - HA MET 92 30.83 +/- 3.55 0.000% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 2224 (2.24, 4.91, 52.55 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 62.1: * O T HG3 MET 92 - HA MET 92 3.28 +/- 0.58 98.979% * 99.3565% (1.00 10.00 3.97 62.08) = 99.999% kept QG GLN 90 - HA MET 92 7.95 +/- 0.57 0.727% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA MET 92 11.79 +/- 0.66 0.071% * 0.1966% (0.20 10.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 92 10.37 +/- 1.03 0.196% * 0.0563% (0.57 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 92 16.13 +/- 0.55 0.010% * 0.0682% (0.69 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - HA MET 92 17.17 +/- 0.26 0.007% * 0.0796% (0.80 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 92 17.66 +/- 1.34 0.006% * 0.0276% (0.28 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 92 23.54 +/- 1.38 0.001% * 0.0974% (0.98 1.00 0.02 0.02) = 0.000% QG GLU- 14 - HA MET 92 23.75 +/- 1.65 0.001% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 92 28.20 +/- 0.91 0.000% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% QG GLU- 15 - HA MET 92 23.11 +/- 1.43 0.001% * 0.0134% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2226 (4.14, 4.14, 45.70 ppm): 1 diagonal assignment: * HA1 GLY 101 - HA1 GLY 101 (1.00) kept Peak 2228 (2.04, 1.87, 37.27 ppm): 11 chemical-shift based assignments, quality = 0.907, support = 0.0197, residual support = 0.552: HB VAL 108 - QB LYS+ 106 4.28 +/- 0.05 98.297% * 5.6720% (0.92 1.00 0.02 0.56) = 98.268% kept T HB2 GLN 30 - QB LYS+ 106 14.69 +/- 0.44 0.061% * 61.4442% (1.00 10.00 0.02 0.02) = 0.664% HB ILE 119 - QB LYS+ 106 10.42 +/- 0.25 0.478% * 6.1444% (1.00 1.00 0.02 0.02) = 0.518% HB2 PRO 93 - QB LYS+ 106 10.53 +/- 0.49 0.473% * 3.4787% (0.57 1.00 0.02 0.02) = 0.290% HB2 LYS+ 111 - QB LYS+ 106 10.26 +/- 0.30 0.528% * 1.3680% (0.22 1.00 0.02 0.02) = 0.127% HB3 GLU- 100 - QB LYS+ 106 14.48 +/- 0.41 0.067% * 6.0900% (0.99 1.00 0.02 0.02) = 0.072% HG3 GLN 30 - QB LYS+ 106 16.42 +/- 0.36 0.031% * 5.3298% (0.87 1.00 0.02 0.02) = 0.029% HB2 ARG+ 54 - QB LYS+ 106 17.68 +/- 0.66 0.020% * 5.3298% (0.87 1.00 0.02 0.02) = 0.019% HB3 PRO 68 - QB LYS+ 106 19.16 +/- 0.67 0.013% * 2.9908% (0.49 1.00 0.02 0.02) = 0.007% QB GLU- 15 - QB LYS+ 106 18.22 +/- 1.11 0.018% * 1.0761% (0.18 1.00 0.02 0.02) = 0.003% HB2 GLN 17 - QB LYS+ 106 18.65 +/- 0.55 0.015% * 1.0761% (0.18 1.00 0.02 0.02) = 0.003% Distance limit 3.31 A violated in 20 structures by 0.97 A, eliminated. Peak unassigned. Peak 2229 (9.12, 3.71, 61.73 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 4.64, residual support = 26.5: O HN ASP- 76 - HA VAL 75 2.24 +/- 0.03 99.719% * 99.5163% (0.76 4.64 26.52) = 99.999% kept HN HIS 22 - HA VAL 75 6.10 +/- 0.49 0.280% * 0.2731% (0.49 0.02 0.59) = 0.001% HN VAL 108 - HA VAL 75 16.17 +/- 0.42 0.001% * 0.2106% (0.38 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 2230 (8.53, 3.71, 61.73 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.27, residual support = 83.9: O HN VAL 75 - HA VAL 75 2.93 +/- 0.01 99.435% * 99.6012% (0.90 5.27 83.93) = 99.998% kept HN ASP- 78 - HA VAL 75 6.95 +/- 0.11 0.565% * 0.3988% (0.95 0.02 0.15) = 0.002% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2231 (4.88, 1.00, 35.37 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 0.75, residual support = 18.0: HA PHE 45 - HB VAL 75 2.48 +/- 0.30 99.989% * 89.9031% (0.45 0.75 17.98) = 99.999% kept HA VAL 41 - HB VAL 75 11.95 +/- 0.41 0.011% * 5.1606% (0.97 0.02 0.02) = 0.001% HA HIS 122 - HB VAL 75 19.58 +/- 0.58 0.001% * 4.9363% (0.92 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2232 (6.85, 1.00, 35.37 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 2.0, residual support = 18.0: QD PHE 45 - HB VAL 75 3.12 +/- 0.15 99.994% * 98.4856% (0.87 2.00 17.98) = 100.000% kept HD2 HIS 122 - HB VAL 75 16.22 +/- 0.52 0.005% * 0.7799% (0.69 0.02 0.02) = 0.000% HE22 GLN 116 - HB VAL 75 21.79 +/- 0.82 0.001% * 0.7345% (0.65 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2233 (6.72, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.563, support = 0.02, residual support = 0.02: T HZ PHE 72 - HB VAL 75 14.52 +/- 0.72 3.652% * 97.5882% (0.80 10.00 0.02 0.02) = 60.535% kept HZ2 TRP 27 - HB VAL 75 8.28 +/- 0.53 96.348% * 2.4118% (0.20 1.00 0.02 0.02) = 39.465% kept Distance limit 3.97 A violated in 20 structures by 4.26 A, eliminated. Peak unassigned. Peak 2234 (8.54, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.48, residual support = 83.9: O HN VAL 75 - HB VAL 75 2.55 +/- 0.10 99.857% * 99.7095% (0.99 4.48 83.93) = 100.000% kept HN ASP- 78 - HB VAL 75 7.71 +/- 0.26 0.143% * 0.2905% (0.65 0.02 0.15) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2235 (6.71, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.31, residual support = 18.0: T QE PHE 45 - QG1 VAL 75 2.48 +/- 0.27 99.967% * 99.5846% (0.34 10.00 2.31 17.98) = 100.000% kept QD PHE 72 - QG1 VAL 75 10.15 +/- 0.39 0.029% * 0.1536% (0.53 1.00 0.02 0.02) = 0.000% HZ PHE 72 - QG1 VAL 75 14.01 +/- 0.60 0.004% * 0.2618% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2236 (6.86, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.96, residual support = 18.0: QD PHE 45 - QG1 VAL 75 2.39 +/- 0.36 99.997% * 99.5615% (1.00 2.96 17.98) = 100.000% kept HD2 HIS 122 - QG1 VAL 75 15.32 +/- 0.49 0.002% * 0.2302% (0.34 0.02 0.02) = 0.000% HE22 GLN 116 - QG1 VAL 75 19.97 +/- 0.67 0.000% * 0.2083% (0.31 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2237 (8.53, 0.44, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.9, support = 5.09, residual support = 78.8: HN VAL 75 - QG1 VAL 75 3.68 +/- 0.13 87.855% * 67.8981% (0.90 5.27 83.93) = 93.865% kept HN ASP- 78 - QG1 VAL 75 5.13 +/- 0.14 12.145% * 32.1019% (0.95 2.36 0.15) = 6.135% kept Distance limit 3.69 A violated in 0 structures by 0.02 A, kept. Peak 2238 (9.12, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 4.97, residual support = 26.5: HN ASP- 76 - QG1 VAL 75 2.56 +/- 0.24 99.600% * 99.1034% (0.41 4.97 26.52) = 99.999% kept HN HIS 22 - QG1 VAL 75 6.65 +/- 0.57 0.389% * 0.1920% (0.20 0.02 0.59) = 0.001% HN VAL 108 - QG1 VAL 75 12.16 +/- 0.59 0.011% * 0.7046% (0.73 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2239 (3.09, 0.13, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 1.25, residual support = 3.24: HB2 CYS 21 - QG2 VAL 75 2.97 +/- 0.51 99.692% * 99.2277% (0.76 1.25 3.24) = 99.999% kept QE LYS+ 81 - QG2 VAL 75 8.33 +/- 0.61 0.302% * 0.3626% (0.18 0.02 0.02) = 0.001% QE LYS+ 111 - QG2 VAL 75 16.19 +/- 0.45 0.006% * 0.4097% (0.20 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.02 A, kept. Peak 2240 (6.37, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 0.736, residual support = 17.1: HZ PHE 45 - QG2 VAL 75 3.50 +/- 0.15 87.862% * 73.4557% (0.76 0.75 17.98) = 95.245% kept HZ3 TRP 27 - QG2 VAL 75 5.15 +/- 0.54 12.138% * 26.5443% (0.45 0.46 0.02) = 4.755% kept Distance limit 3.26 A violated in 0 structures by 0.15 A, kept. Peak 2241 (6.69, 0.13, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 2.0, residual support = 18.0: QE PHE 45 - QG2 VAL 75 3.35 +/- 0.10 99.486% * 98.7242% (0.97 2.00 17.98) = 99.995% kept QD PHE 72 - QG2 VAL 75 8.28 +/- 0.55 0.466% * 1.0207% (1.00 0.02 0.02) = 0.005% HZ PHE 72 - QG2 VAL 75 12.04 +/- 0.62 0.048% * 0.2551% (0.25 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2242 (7.33, 0.13, 21.81 ppm): 7 chemical-shift based assignments, quality = 0.656, support = 0.419, residual support = 0.235: HN THR 23 - QG2 VAL 75 5.12 +/- 0.60 22.887% * 44.7793% (0.97 0.20 0.02) = 51.568% kept HD2 HIS 22 - QG2 VAL 75 5.69 +/- 1.15 19.409% * 38.4675% (0.20 0.84 0.59) = 37.567% kept HE3 TRP 27 - QG2 VAL 75 4.34 +/- 0.34 55.710% * 3.7223% (0.80 0.02 0.02) = 10.434% kept QE PHE 95 - QG2 VAL 75 7.96 +/- 0.72 1.767% * 4.5566% (0.98 0.02 0.02) = 0.405% HD1 TRP 49 - QG2 VAL 75 11.88 +/- 0.21 0.134% * 1.4348% (0.31 0.02 0.02) = 0.010% QD PHE 55 - QG2 VAL 75 14.31 +/- 0.46 0.044% * 4.0323% (0.87 0.02 0.02) = 0.009% HN LEU 67 - QG2 VAL 75 14.13 +/- 0.55 0.049% * 3.0072% (0.65 0.02 0.02) = 0.007% Distance limit 3.44 A violated in 7 structures by 0.46 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2243 (8.53, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.02, residual support = 83.9: HN VAL 75 - QG2 VAL 75 3.08 +/- 0.30 99.374% * 99.5818% (0.90 5.02 83.93) = 99.997% kept HN ASP- 78 - QG2 VAL 75 7.41 +/- 0.19 0.626% * 0.4182% (0.95 0.02 0.15) = 0.003% Distance limit 3.46 A violated in 0 structures by 0.01 A, kept. Peak 2244 (9.15, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 0.02, residual support = 0.02: HN VAL 43 - QG2 VAL 75 6.35 +/- 0.33 98.347% * 48.3894% (0.61 0.02 0.02) = 98.239% kept HN VAL 108 - QG2 VAL 75 12.58 +/- 0.45 1.653% * 51.6106% (0.65 0.02 0.02) = 1.761% kept Distance limit 3.87 A violated in 20 structures by 2.46 A, eliminated. Peak unassigned. Peak 2245 (9.13, 2.24, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.152, support = 3.72, residual support = 36.2: O HN ASP- 76 - HB3 ASP- 76 3.22 +/- 0.24 99.997% * 97.1214% (0.15 3.72 36.16) = 100.000% kept HN VAL 108 - HB3 ASP- 76 18.13 +/- 0.48 0.003% * 2.8786% (0.84 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.08 A, kept. Peak 2246 (9.12, 2.90, 42.19 ppm): 9 chemical-shift based assignments, quality = 0.411, support = 3.69, residual support = 36.2: O HN ASP- 76 - HB2 ASP- 76 2.26 +/- 0.19 99.889% * 98.1888% (0.41 3.69 36.16) = 100.000% kept HN HIS 22 - HB2 ASP- 76 7.29 +/- 0.49 0.106% * 0.2559% (0.20 0.02 0.02) = 0.000% HN VAL 108 - HB2 ASP- 76 18.35 +/- 0.43 0.000% * 0.9389% (0.73 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 66 17.66 +/- 1.22 0.001% * 0.1952% (0.15 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 33 13.61 +/- 1.56 0.003% * 0.0382% (0.03 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 33 17.13 +/- 1.54 0.001% * 0.0793% (0.06 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 66 21.45 +/- 0.86 0.000% * 0.1105% (0.09 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 33 22.39 +/- 1.05 0.000% * 0.1400% (0.11 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 66 22.49 +/- 0.84 0.000% * 0.0532% (0.04 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2247 (8.10, 3.58, 65.17 ppm): 4 chemical-shift based assignments, quality = 0.39, support = 0.02, residual support = 0.02: HN LEU 80 - HA THR 77 6.24 +/- 0.79 95.916% * 19.6829% (0.38 0.02 0.02) = 93.552% kept HN CYS 53 - HA THR 77 11.37 +/- 0.41 3.198% * 31.8091% (0.61 0.02 0.02) = 5.041% kept HN THR 26 - HA THR 77 14.17 +/- 0.33 0.799% * 33.9265% (0.65 0.02 0.02) = 1.344% kept HN ALA 34 - HA THR 77 20.52 +/- 0.43 0.087% * 14.5815% (0.28 0.02 0.02) = 0.063% Distance limit 3.50 A violated in 20 structures by 2.69 A, eliminated. Peak unassigned. Peak 2248 (8.54, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 4.75, residual support = 29.1: O HN ASP- 78 - HA THR 77 3.49 +/- 0.02 98.626% * 99.3592% (0.65 4.75 29.08) = 99.991% kept HN VAL 75 - HA THR 77 7.14 +/- 0.25 1.374% * 0.6408% (0.99 0.02 0.34) = 0.009% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2249 (9.29, 3.58, 65.17 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.01, residual support = 37.7: O HN THR 77 - HA THR 77 2.76 +/- 0.01 100.000% *100.0000% (0.53 4.01 37.69) = 100.000% kept Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2250 (6.87, 1.30, 23.34 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 2.25, residual support = 8.62: T QD PHE 45 - QG2 THR 77 3.14 +/- 0.19 100.000% *100.0000% (0.80 10.00 2.25 8.62) = 100.000% kept Distance limit 3.10 A violated in 0 structures by 0.11 A, kept. Peak 2251 (8.47, 1.30, 23.34 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.59, residual support = 12.0: HN THR 46 - QG2 THR 77 3.17 +/- 0.23 80.867% * 98.1632% (0.87 3.60 12.00) = 99.896% kept HN MET 92 - QG2 THR 77 4.11 +/- 0.25 18.997% * 0.4322% (0.69 0.02 0.02) = 0.103% HN LYS+ 74 - QG2 THR 77 9.39 +/- 0.24 0.121% * 0.6167% (0.98 0.02 0.02) = 0.001% HN LYS+ 112 - QG2 THR 77 13.44 +/- 0.50 0.014% * 0.3310% (0.53 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 77 26.80 +/- 2.90 0.000% * 0.4569% (0.73 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.03 A, kept. Peak 2252 (9.28, 1.30, 23.34 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 4.01, residual support = 37.7: HN THR 77 - QG2 THR 77 2.12 +/- 0.12 100.000% *100.0000% (0.87 4.01 37.69) = 100.000% kept Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 2253 (4.64, 1.48, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.612, support = 1.5, residual support = 8.68: HA ALA 20 - HB2 LYS+ 74 3.23 +/- 0.45 99.904% * 98.6222% (0.61 1.50 8.68) = 99.999% kept HA LEU 71 - HB2 LYS+ 74 10.81 +/- 0.58 0.096% * 1.3778% (0.64 0.02 0.02) = 0.001% Distance limit 3.64 A violated in 0 structures by 0.02 A, kept. Peak 2254 (4.64, 1.41, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 3.3, residual support = 8.68: HA ALA 20 - HB3 LYS+ 74 2.29 +/- 0.31 99.992% * 99.3689% (0.76 3.30 8.68) = 100.000% kept HA LEU 71 - HB3 LYS+ 74 11.51 +/- 0.40 0.008% * 0.6311% (0.80 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2255 (4.94, 1.41, 36.69 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 6.2, residual support = 178.3: O HA LYS+ 74 - HB3 LYS+ 74 3.00 +/- 0.04 99.965% * 99.6669% (0.80 6.20 178.27) = 100.000% kept HA THR 94 - HB3 LYS+ 74 12.51 +/- 0.45 0.019% * 0.2436% (0.61 0.02 0.02) = 0.000% HA MET 92 - HB3 LYS+ 74 13.23 +/- 0.90 0.015% * 0.0894% (0.22 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2256 (5.05, 2.06, 34.10 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 5.98, residual support = 130.8: O T HA PRO 93 - HB2 PRO 93 2.37 +/- 0.15 100.000% * 99.9221% (0.49 10.00 5.98 130.77) = 100.000% kept T HA PRO 93 - HG3 GLN 30 18.64 +/- 0.66 0.000% * 0.0779% (0.04 10.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2257 (1.71, 1.36, 34.10 ppm): 8 chemical-shift based assignments, quality = 0.461, support = 1.63, residual support = 1.46: HB3 MET 92 - HB3 PRO 93 5.10 +/- 0.50 17.101% * 75.0978% (0.41 1.00 1.82 1.63) = 89.537% kept QG1 ILE 56 - HB3 PRO 93 3.73 +/- 1.00 82.530% * 1.8031% (0.90 1.00 0.02 0.02) = 10.375% kept T HD2 LYS+ 111 - HB3 PRO 93 11.10 +/- 0.67 0.103% * 6.2055% (0.31 10.00 0.02 0.02) = 0.045% T HB2 LEU 73 - HB3 PRO 93 13.22 +/- 0.88 0.035% * 11.3827% (0.57 10.00 0.02 0.02) = 0.028% HB ILE 89 - HB3 PRO 93 10.23 +/- 0.42 0.157% * 0.7546% (0.38 1.00 0.02 0.02) = 0.008% QD LYS+ 106 - HB3 PRO 93 11.71 +/- 0.62 0.068% * 1.5365% (0.76 1.00 0.02 0.02) = 0.007% QD LYS+ 99 - HB3 PRO 93 19.32 +/- 0.72 0.003% * 1.6099% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 PRO 93 20.02 +/- 0.97 0.003% * 1.6099% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 2 structures by 0.18 A, kept. Peak 2258 (2.07, 1.36, 34.10 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 6.0, residual support = 130.8: O HB2 PRO 93 - HB3 PRO 93 1.75 +/- 0.00 99.827% * 98.1781% (0.80 6.00 130.77) = 100.000% kept HG3 PRO 52 - HB3 PRO 93 5.92 +/- 1.04 0.149% * 0.2808% (0.69 0.02 2.26) = 0.000% HB VAL 108 - HB3 PRO 93 8.19 +/- 0.94 0.013% * 0.1681% (0.41 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 PRO 93 9.30 +/- 0.55 0.005% * 0.2808% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB3 PRO 93 9.35 +/- 0.68 0.005% * 0.1990% (0.49 0.02 0.02) = 0.000% HB ILE 119 - HB3 PRO 93 11.86 +/- 0.59 0.001% * 0.0910% (0.22 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 PRO 93 18.73 +/- 1.01 0.000% * 0.0910% (0.22 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 93 24.16 +/- 1.58 0.000% * 0.3124% (0.76 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 93 31.96 +/- 3.53 0.000% * 0.3273% (0.80 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 PRO 93 24.42 +/- 0.85 0.000% * 0.0716% (0.18 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 2259 (5.06, 1.36, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 5.11, residual support = 130.8: O HA PRO 93 - HB3 PRO 93 2.67 +/- 0.15 100.000% *100.0000% (0.92 5.11 130.77) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2260 (6.87, 1.36, 34.10 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.02, residual support = 0.02: QD PHE 45 - HB3 PRO 93 7.19 +/- 0.55 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 3.96 A violated in 20 structures by 3.22 A, eliminated. Peak unassigned. Peak 2263 (0.74, 2.73, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.881, support = 0.0198, residual support = 1.48: QD1 ILE 19 - HG2 GLN 30 5.90 +/- 0.84 72.214% * 19.6388% (0.95 0.02 1.87) = 78.643% kept QG1 VAL 43 - HG2 GLN 30 7.79 +/- 0.89 17.924% * 14.2607% (0.69 0.02 0.02) = 14.174% kept QG1 VAL 41 - HG2 GLN 30 8.98 +/- 0.37 6.452% * 10.1053% (0.49 0.02 0.02) = 3.616% kept QG2 VAL 18 - HG2 GLN 30 10.59 +/- 0.65 2.389% * 18.6188% (0.90 0.02 0.02) = 2.467% kept QG2 THR 46 - HG2 GLN 30 12.74 +/- 0.89 0.794% * 20.0355% (0.97 0.02 0.02) = 0.882% QD2 LEU 104 - HG2 GLN 30 15.60 +/- 0.57 0.226% * 17.3408% (0.84 0.02 0.02) = 0.218% Distance limit 3.69 A violated in 20 structures by 1.83 A, eliminated. Peak unassigned. Peak 2264 (1.52, 2.73, 33.78 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 0.75, residual support = 5.14: T QG2 THR 26 - HG2 GLN 30 3.10 +/- 0.31 99.907% * 87.3618% (0.61 10.00 0.75 5.14) = 99.999% kept T HD3 LYS+ 74 - HG2 GLN 30 13.48 +/- 1.13 0.017% * 2.1746% (0.57 10.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG2 GLN 30 10.83 +/- 0.80 0.063% * 0.1310% (0.34 1.00 0.02 0.02) = 0.000% T QD LYS+ 66 - HG2 GLN 30 19.27 +/- 1.09 0.002% * 3.8324% (1.00 10.00 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG2 GLN 30 21.92 +/- 1.84 0.001% * 2.9354% (0.76 10.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HG2 GLN 30 22.49 +/- 1.59 0.001% * 2.7891% (0.73 10.00 0.02 0.02) = 0.000% HG LEU 104 - HG2 GLN 30 16.90 +/- 0.85 0.004% * 0.2789% (0.73 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 GLN 30 17.32 +/- 1.36 0.005% * 0.2638% (0.69 1.00 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG2 GLN 30 25.14 +/- 1.01 0.000% * 0.2330% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2265 (0.36, 1.19, 32.81 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 6.91, residual support = 236.3: O T HG2 LYS+ 112 - HB3 LYS+ 112 2.76 +/- 0.20 99.987% * 99.8036% (0.95 10.00 6.91 236.25) = 100.000% kept QG1 VAL 42 - HB3 LYS+ 112 13.33 +/- 0.49 0.009% * 0.1018% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 47 - HB3 LYS+ 112 14.85 +/- 0.67 0.005% * 0.0946% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2266 (3.47, 1.19, 32.81 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 6.48, residual support = 236.3: O T HA LYS+ 112 - HB3 LYS+ 112 2.78 +/- 0.09 99.995% * 99.8561% (0.73 10.00 6.48 236.25) = 100.000% kept HB2 HIS 122 - HB3 LYS+ 112 16.62 +/- 0.56 0.002% * 0.0617% (0.45 1.00 0.02 0.02) = 0.000% HB THR 46 - HB3 LYS+ 112 16.07 +/- 0.76 0.003% * 0.0306% (0.22 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB3 LYS+ 112 27.86 +/- 0.92 0.000% * 0.0516% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2267 (8.49, 1.19, 32.81 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.89, residual support = 236.3: O HN LYS+ 112 - HB3 LYS+ 112 3.33 +/- 0.11 99.987% * 99.1645% (0.97 5.89 236.25) = 100.000% kept HN THR 46 - HB3 LYS+ 112 17.93 +/- 0.60 0.004% * 0.1309% (0.38 0.02 0.02) = 0.000% HN MET 92 - HB3 LYS+ 112 16.78 +/- 0.72 0.007% * 0.0776% (0.22 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 LYS+ 112 20.85 +/- 0.68 0.002% * 0.2792% (0.80 0.02 0.02) = 0.000% HN MET 11 - HB3 LYS+ 112 37.87 +/- 2.06 0.000% * 0.3479% (1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2268 (8.50, 1.37, 32.81 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 5.71, residual support = 236.3: O HN LYS+ 112 - HB2 LYS+ 112 2.07 +/- 0.07 99.982% * 98.7193% (0.84 5.71 236.25) = 100.000% kept HN LYS+ 74 - HB VAL 42 8.92 +/- 0.52 0.017% * 0.1077% (0.26 0.02 0.02) = 0.000% HN LYS+ 112 - HB VAL 42 17.78 +/- 0.35 0.000% * 0.2915% (0.70 0.02 0.02) = 0.000% HN ASP- 78 - HB VAL 42 17.94 +/- 0.37 0.000% * 0.1190% (0.29 0.02 0.02) = 0.000% HN MET 11 - HB VAL 42 23.52 +/- 2.53 0.000% * 0.2257% (0.55 0.02 0.02) = 0.000% HN LYS+ 74 - HB2 LYS+ 112 20.69 +/- 0.62 0.000% * 0.1278% (0.31 0.02 0.02) = 0.000% HN ASP- 78 - HB2 LYS+ 112 21.67 +/- 0.59 0.000% * 0.1412% (0.34 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 112 38.34 +/- 2.02 0.000% * 0.2678% (0.65 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2269 (5.28, 1.39, 32.90 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 2.68, residual support = 5.88: HA PHE 72 - HB VAL 42 2.92 +/- 0.54 99.564% * 99.1895% (0.85 2.68 5.88) = 99.999% kept HA MET 96 - HB VAL 42 7.90 +/- 0.22 0.428% * 0.1684% (0.19 0.02 0.02) = 0.001% HA PHE 72 - HB2 LYS+ 112 19.11 +/- 0.60 0.002% * 0.5232% (0.60 0.02 0.02) = 0.000% HA MET 96 - HB2 LYS+ 112 15.94 +/- 0.42 0.006% * 0.1188% (0.14 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.02 A, kept. Peak 2270 (8.95, 1.39, 32.90 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.48, residual support = 83.1: O HN VAL 42 - HB VAL 42 2.59 +/- 0.11 95.073% * 61.6547% (0.80 5.55 85.62) = 97.018% kept HN LEU 73 - HB VAL 42 4.54 +/- 0.53 4.785% * 37.6516% (0.80 3.39 2.41) = 2.982% kept HN ILE 19 - HB VAL 42 8.02 +/- 0.56 0.124% * 0.0670% (0.24 0.02 0.02) = 0.000% HN LYS+ 106 - HB VAL 42 11.34 +/- 0.21 0.014% * 0.1558% (0.56 0.02 0.02) = 0.000% HN LYS+ 106 - HB2 LYS+ 112 14.56 +/- 0.25 0.003% * 0.1099% (0.40 0.02 0.02) = 0.000% HN LEU 73 - HB2 LYS+ 112 19.15 +/- 0.55 0.001% * 0.1569% (0.57 0.02 0.02) = 0.000% HN VAL 42 - HB2 LYS+ 112 20.70 +/- 0.51 0.000% * 0.1569% (0.57 0.02 0.02) = 0.000% HN ILE 19 - HB2 LYS+ 112 21.45 +/- 0.82 0.000% * 0.0473% (0.17 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2271 (7.30, 1.39, 32.90 ppm): 10 chemical-shift based assignments, quality = 0.62, support = 1.86, residual support = 6.48: QD PHE 60 - HB VAL 42 5.40 +/- 0.60 19.835% * 93.8821% (0.66 2.00 7.01) = 92.080% kept QD PHE 55 - HB2 LYS+ 112 4.09 +/- 0.63 78.629% * 2.0303% (0.12 0.24 0.24) = 7.894% kept HE3 TRP 27 - HB VAL 42 8.66 +/- 0.52 0.946% * 0.3063% (0.22 0.02 0.02) = 0.014% HN LYS+ 66 - HB VAL 42 9.81 +/- 0.29 0.432% * 0.3416% (0.24 0.02 0.02) = 0.007% QD PHE 60 - HB2 LYS+ 112 12.55 +/- 0.77 0.109% * 0.6625% (0.47 0.02 0.02) = 0.004% HN LYS+ 81 - HB VAL 42 18.70 +/- 0.46 0.009% * 1.2176% (0.86 0.02 0.02) = 0.001% QD PHE 55 - HB VAL 42 16.22 +/- 0.55 0.022% * 0.2431% (0.17 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 LYS+ 112 17.32 +/- 0.77 0.014% * 0.2410% (0.17 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 LYS+ 112 26.22 +/- 0.58 0.001% * 0.8593% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LYS+ 112 24.11 +/- 0.54 0.002% * 0.2162% (0.15 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 1 structures by 0.18 A, kept. Peak 2272 (6.71, 1.39, 32.90 ppm): 6 chemical-shift based assignments, quality = 0.461, support = 0.871, residual support = 5.88: T QD PHE 72 - HB VAL 42 3.13 +/- 0.56 93.673% * 80.7319% (0.46 10.00 0.87 5.88) = 98.633% kept HZ PHE 72 - HB VAL 42 5.29 +/- 0.68 5.978% * 17.5248% (0.78 1.00 1.10 5.88) = 1.366% kept QE PHE 45 - HB VAL 42 8.43 +/- 0.23 0.332% * 0.1207% (0.30 1.00 0.02 0.02) = 0.001% T QD PHE 72 - HB2 LYS+ 112 16.03 +/- 0.57 0.008% * 1.3135% (0.32 10.00 0.02 0.02) = 0.000% HZ PHE 72 - HB2 LYS+ 112 17.65 +/- 1.07 0.004% * 0.2239% (0.55 1.00 0.02 0.02) = 0.000% QE PHE 45 - HB2 LYS+ 112 17.36 +/- 0.57 0.005% * 0.0852% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.02 A, kept. Peak 2273 (8.88, 4.14, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.135, support = 2.86, residual support = 15.4: O HN GLY 101 - HA1 GLY 101 2.48 +/- 0.18 99.980% * 95.0954% (0.14 2.86 15.44) = 99.999% kept HN LEU 40 - HA1 GLY 101 10.43 +/- 1.08 0.020% * 4.9046% (1.00 0.02 0.02) = 0.001% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2274 (8.87, 3.52, 45.70 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 2.86, residual support = 15.4: O HN GLY 101 - HA2 GLY 101 2.92 +/- 0.04 99.953% * 98.5294% (0.38 2.86 15.44) = 99.999% kept HN LEU 40 - HA2 GLY 101 10.65 +/- 0.68 0.047% * 1.4706% (0.80 0.02 0.02) = 0.001% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2275 (8.24, 4.31, 53.06 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 1.71, residual support = 5.15: O HN SER 13 - HA ALA 12 2.42 +/- 0.21 99.998% * 99.8136% (0.84 1.71 5.15) = 100.000% kept HN VAL 18 - HA ALA 12 15.37 +/- 1.11 0.002% * 0.1864% (0.13 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2276 (8.38, 4.31, 53.06 ppm): 4 chemical-shift based assignments, quality = 0.85, support = 2.38, residual support = 12.3: O HN ALA 12 - HA ALA 12 2.69 +/- 0.28 99.998% * 98.8499% (0.85 2.38 12.32) = 100.000% kept HN ASN 35 - HA ALA 12 18.85 +/- 3.31 0.002% * 0.5140% (0.53 0.02 0.02) = 0.000% HN PHE 97 - HA ALA 12 27.01 +/- 2.07 0.000% * 0.3180% (0.33 0.02 0.02) = 0.000% HN LEU 115 - HA ALA 12 32.41 +/- 1.61 0.000% * 0.3180% (0.33 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2277 (8.36, 1.39, 19.22 ppm): 4 chemical-shift based assignments, quality = 0.46, support = 2.3, residual support = 12.3: O HN ALA 12 - QB ALA 12 2.68 +/- 0.29 99.993% * 97.6950% (0.46 2.30 12.32) = 100.000% kept HN ASN 35 - QB ALA 12 15.83 +/- 2.85 0.006% * 1.6109% (0.87 0.02 0.02) = 0.000% HN LYS+ 99 - QB ALA 12 21.71 +/- 2.54 0.001% * 0.3885% (0.21 0.02 0.02) = 0.000% HE1 HIS 122 - QB ALA 12 20.30 +/- 2.32 0.001% * 0.3056% (0.17 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2278 (8.39, 4.29, 56.56 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 3.49, residual support = 12.2: O HN ALA 12 - HA MET 11 2.62 +/- 0.08 99.793% * 97.5870% (0.65 3.49 12.16) = 100.000% kept HN ALA 12 - HA GLU- 14 8.00 +/- 0.93 0.203% * 0.2193% (0.25 0.02 0.02) = 0.000% HN ASN 35 - HA MET 11 20.27 +/- 4.63 0.003% * 0.1923% (0.22 0.02 0.02) = 0.000% HN ASN 35 - HA GLU- 14 17.28 +/- 1.74 0.002% * 0.0755% (0.09 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 14 22.83 +/- 1.02 0.000% * 0.2714% (0.31 0.02 0.02) = 0.000% HN PHE 97 - HA MET 11 29.18 +/- 3.36 0.000% * 0.6916% (0.80 0.02 0.02) = 0.000% HN LEU 115 - HA GLU- 14 27.34 +/- 0.85 0.000% * 0.2714% (0.31 0.02 0.02) = 0.000% HN LEU 115 - HA MET 11 34.83 +/- 2.57 0.000% * 0.6916% (0.80 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 2279 (8.38, 1.92, 30.22 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 3.57, residual support = 12.2: HN ALA 12 - HG3 MET 11 3.64 +/- 0.28 95.820% * 98.7265% (0.97 3.57 12.16) = 99.991% kept HN ALA 12 - HB3 GLU- 14 8.00 +/- 1.87 4.154% * 0.1962% (0.34 0.02 0.02) = 0.009% HN ASN 35 - HG3 MET 11 20.63 +/- 3.99 0.007% * 0.3242% (0.57 0.02 0.02) = 0.000% HN ASN 35 - HB3 GLU- 14 16.28 +/- 1.71 0.016% * 0.1151% (0.20 0.02 0.02) = 0.000% HN PHE 97 - HB3 GLU- 14 22.48 +/- 1.06 0.002% * 0.0836% (0.15 0.02 0.02) = 0.000% HN PHE 97 - HG3 MET 11 29.54 +/- 3.17 0.000% * 0.2354% (0.41 0.02 0.02) = 0.000% HN LEU 115 - HB3 GLU- 14 27.58 +/- 1.12 0.001% * 0.0836% (0.15 0.02 0.02) = 0.000% HN LEU 115 - HG3 MET 11 35.21 +/- 2.62 0.000% * 0.2354% (0.41 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2280 (8.32, 4.41, 58.75 ppm): 18 chemical-shift based assignments, quality = 0.923, support = 2.1, residual support = 6.66: O HN GLU- 14 - HA SER 13 2.41 +/- 0.13 99.978% * 92.1758% (0.92 2.10 6.66) = 100.000% kept HN GLN 30 - HA SER 13 16.11 +/- 2.27 0.002% * 0.7598% (0.80 0.02 0.02) = 0.000% HN GLN 30 - HA SER 37 13.22 +/- 0.22 0.004% * 0.4060% (0.43 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 37 13.47 +/- 0.27 0.003% * 0.3682% (0.39 0.02 0.02) = 0.000% HN ASP- 86 - HA THR 46 13.92 +/- 0.39 0.003% * 0.4170% (0.44 0.02 0.02) = 0.000% HN GLU- 14 - HA SER 37 15.58 +/- 2.32 0.002% * 0.4680% (0.49 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 37 15.76 +/- 1.39 0.002% * 0.4060% (0.43 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 13 18.05 +/- 2.41 0.001% * 0.2929% (0.31 0.02 0.02) = 0.000% HN GLN 30 - HA THR 46 18.09 +/- 0.43 0.001% * 0.4598% (0.48 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 37 15.08 +/- 0.18 0.002% * 0.1565% (0.16 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 46 18.58 +/- 0.91 0.001% * 0.4598% (0.48 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 13 21.98 +/- 1.92 0.000% * 0.7598% (0.80 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 46 20.27 +/- 0.18 0.000% * 0.4170% (0.44 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 13 24.28 +/- 2.01 0.000% * 0.6890% (0.73 0.02 0.02) = 0.000% HN GLU- 29 - HA THR 46 19.05 +/- 0.36 0.000% * 0.1772% (0.19 0.02 0.02) = 0.000% HN GLU- 14 - HA THR 46 23.41 +/- 1.53 0.000% * 0.5301% (0.56 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 37 24.90 +/- 0.47 0.000% * 0.3682% (0.39 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 13 29.18 +/- 2.31 0.000% * 0.6890% (0.73 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 2281 (8.93, 4.41, 58.75 ppm): 9 chemical-shift based assignments, quality = 0.628, support = 0.02, residual support = 0.02: HN ILE 19 - HA SER 13 12.86 +/- 1.52 17.818% * 21.8157% (0.99 0.02 0.02) = 34.894% kept HN LEU 73 - HA THR 46 11.19 +/- 0.40 34.044% * 7.5418% (0.34 0.02 0.02) = 23.048% kept HN ILE 19 - HA THR 46 12.98 +/- 0.57 14.120% * 13.2032% (0.60 0.02 0.02) = 16.736% kept HN VAL 42 - HA SER 37 12.82 +/- 0.25 15.167% * 6.6588% (0.30 0.02 0.02) = 9.066% kept HN VAL 42 - HA THR 46 14.89 +/- 0.13 6.124% * 7.5418% (0.34 0.02 0.02) = 4.146% kept HN LEU 73 - HA SER 13 16.46 +/- 1.58 3.527% * 12.4613% (0.57 0.02 0.02) = 3.945% kept HN ILE 19 - HA SER 37 16.76 +/- 0.74 3.183% * 11.6574% (0.53 0.02 0.02) = 3.331% kept HN VAL 42 - HA SER 13 17.71 +/- 1.70 2.377% * 12.4613% (0.57 0.02 0.02) = 2.659% kept HN LEU 73 - HA SER 37 16.31 +/- 0.47 3.640% * 6.6588% (0.30 0.02 0.02) = 2.176% kept Distance limit 3.28 A violated in 20 structures by 6.02 A, eliminated. Peak unassigned. Peak 2282 (7.91, 3.88, 64.19 ppm): 8 chemical-shift based assignments, quality = 0.828, support = 3.42, residual support = 25.2: O HN SER 37 - HB3 SER 37 2.47 +/- 0.09 99.988% * 97.3396% (0.83 3.42 25.15) = 100.000% kept HN SER 37 - QB SER 13 15.29 +/- 2.60 0.003% * 0.4362% (0.63 0.02 0.02) = 0.000% HN CYS 21 - QB SER 13 15.06 +/- 2.24 0.007% * 0.1652% (0.24 0.02 0.02) = 0.000% HN CYS 21 - HB3 SER 37 16.86 +/- 0.47 0.001% * 0.2159% (0.31 0.02 0.02) = 0.000% HN ILE 119 - HB3 SER 37 21.31 +/- 0.68 0.000% * 0.4804% (0.70 0.02 0.02) = 0.000% HN ILE 89 - HB3 SER 37 23.72 +/- 0.31 0.000% * 0.5637% (0.82 0.02 0.02) = 0.000% HN ILE 119 - QB SER 13 24.39 +/- 1.44 0.000% * 0.3676% (0.53 0.02 0.02) = 0.000% HN ILE 89 - QB SER 13 26.94 +/- 2.28 0.000% * 0.4314% (0.63 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2283 (4.34, 1.92, 30.50 ppm): 8 chemical-shift based assignments, quality = 0.684, support = 0.02, residual support = 0.02: HA PHE 59 - HB3 GLU- 14 20.83 +/- 1.13 51.893% * 22.8936% (0.69 0.02 0.02) = 62.575% kept HA TRP 87 - HB3 GLU- 14 26.83 +/- 1.24 11.427% * 33.2545% (1.00 0.02 0.02) = 20.016% kept HA LEU 104 - HB3 GLU- 14 26.10 +/- 1.29 13.607% * 12.5086% (0.38 0.02 0.02) = 8.965% kept HA PHE 59 - HG3 MET 11 28.49 +/- 2.14 8.616% * 8.1279% (0.24 0.02 0.02) = 3.689% kept HA TRP 87 - HG3 MET 11 33.60 +/- 3.91 3.582% * 11.8063% (0.35 0.02 0.02) = 2.228% kept HA ASP- 113 - HB3 GLU- 14 30.86 +/- 1.09 4.842% * 5.1424% (0.15 0.02 0.02) = 1.311% kept HA LEU 104 - HG3 MET 11 32.21 +/- 3.56 4.612% * 4.4409% (0.13 0.02 0.02) = 1.079% kept HA ASP- 113 - HG3 MET 11 38.25 +/- 2.45 1.420% * 1.8257% (0.05 0.02 0.02) = 0.137% Distance limit 3.47 A violated in 20 structures by 15.18 A, eliminated. Peak unassigned. Peak 2285 (8.33, 1.92, 30.50 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 3.87, residual support = 48.4: O HN GLU- 14 - HB3 GLU- 14 3.22 +/- 0.33 98.904% * 97.8800% (0.92 3.87 48.44) = 99.998% kept HN GLU- 14 - HG3 MET 11 8.55 +/- 1.46 1.054% * 0.1798% (0.33 0.02 0.02) = 0.002% HN GLN 30 - HB3 GLU- 14 13.33 +/- 1.44 0.028% * 0.1871% (0.34 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 14 20.23 +/- 1.52 0.002% * 0.5437% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 14 22.33 +/- 1.41 0.001% * 0.5485% (1.00 0.02 0.02) = 0.000% HN GLN 30 - HG3 MET 11 19.06 +/- 4.08 0.009% * 0.0664% (0.12 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 MET 11 26.81 +/- 2.90 0.000% * 0.1930% (0.35 0.02 0.02) = 0.000% HN LYS+ 99 - HG3 MET 11 28.09 +/- 3.73 0.000% * 0.1947% (0.36 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 14 25.98 +/- 1.33 0.000% * 0.1525% (0.28 0.02 0.02) = 0.000% HN ASP- 86 - HG3 MET 11 32.58 +/- 4.38 0.000% * 0.0541% (0.10 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2286 (8.34, 2.08, 30.50 ppm): 12 chemical-shift based assignments, quality = 0.487, support = 3.86, residual support = 48.4: O HN GLU- 14 - HB2 GLU- 14 3.14 +/- 0.51 99.299% * 96.9340% (0.49 3.86 48.44) = 99.999% kept HN GLU- 14 - HG2 MET 11 8.69 +/- 1.32 0.678% * 0.1883% (0.18 0.02 0.02) = 0.001% HN ASN 35 - HB2 GLU- 14 16.61 +/- 1.96 0.011% * 0.4246% (0.41 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 14 20.64 +/- 2.08 0.003% * 0.6681% (0.65 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 14 22.74 +/- 1.90 0.001% * 0.7500% (0.73 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 11 20.84 +/- 4.31 0.005% * 0.1590% (0.15 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 MET 11 28.22 +/- 3.92 0.000% * 0.2809% (0.27 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 MET 11 26.80 +/- 2.93 0.001% * 0.2502% (0.24 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ARG+ 54 22.66 +/- 1.72 0.001% * 0.0983% (0.10 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ARG+ 54 27.39 +/- 0.70 0.000% * 0.1103% (0.11 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ARG+ 54 27.69 +/- 1.75 0.000% * 0.0739% (0.07 0.02 0.02) = 0.000% HN ASN 35 - HB2 ARG+ 54 30.92 +/- 0.97 0.000% * 0.0624% (0.06 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 A, kept. Peak 2289 (8.65, 4.41, 56.54 ppm): 9 chemical-shift based assignments, quality = 0.965, support = 2.62, residual support = 7.67: O HN GLY 16 - HA GLU- 15 2.63 +/- 0.13 99.986% * 96.9932% (0.97 2.62 7.67) = 100.000% kept HN GLY 16 - HA LEU 40 13.02 +/- 1.50 0.009% * 0.5977% (0.78 0.02 0.02) = 0.000% HN SER 117 - HA LEU 40 17.96 +/- 0.53 0.001% * 0.4960% (0.65 0.02 0.02) = 0.000% HN GLY 16 - HA ASN 35 16.20 +/- 1.38 0.002% * 0.1370% (0.18 0.02 0.02) = 0.000% HN SER 82 - HA LEU 40 22.11 +/- 0.52 0.000% * 0.4255% (0.56 0.02 0.02) = 0.000% HN SER 117 - HA GLU- 15 24.02 +/- 0.76 0.000% * 0.6133% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA GLU- 15 23.86 +/- 0.87 0.000% * 0.5261% (0.69 0.02 0.02) = 0.000% HN SER 82 - HA ASN 35 22.16 +/- 0.54 0.000% * 0.0975% (0.13 0.02 0.02) = 0.000% HN SER 117 - HA ASN 35 25.00 +/- 0.51 0.000% * 0.1137% (0.15 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 2290 (8.81, 4.13, 56.27 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.7, residual support = 92.1: O HN ASN 28 - HA ASN 28 2.77 +/- 0.02 99.999% * 99.6250% (0.84 5.70 92.09) = 100.000% kept HN ASN 69 - HA ASN 28 18.11 +/- 0.42 0.001% * 0.3750% (0.90 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2291 (1.36, 4.13, 56.27 ppm): 16 chemical-shift based assignments, quality = 0.375, support = 2.55, residual support = 18.6: T HB2 LEU 31 - HA ASN 28 2.97 +/- 0.39 99.309% * 93.5437% (0.38 10.00 2.55 18.63) = 99.998% kept T QB ALA 84 - HA ASN 28 11.50 +/- 0.29 0.039% * 2.4869% (1.00 10.00 0.02 0.02) = 0.001% HG LEU 98 - HA ASN 28 9.97 +/- 0.76 0.096% * 0.2405% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA ASN 28 9.42 +/- 1.49 0.268% * 0.0621% (0.25 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA ASN 28 9.13 +/- 0.51 0.143% * 0.0935% (0.38 1.00 0.02 0.13) = 0.000% HB3 LEU 80 - HA ASN 28 10.13 +/- 0.33 0.080% * 0.1311% (0.53 1.00 0.02 0.53) = 0.000% HB3 ASP- 44 - HA ASN 28 14.08 +/- 0.92 0.013% * 0.1905% (0.76 1.00 0.02 0.02) = 0.000% HB VAL 42 - HA ASN 28 11.98 +/- 0.46 0.030% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% T QB ALA 124 - HA ASN 28 22.30 +/- 1.22 0.001% * 2.2353% (0.90 10.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ASN 28 15.13 +/- 1.31 0.010% * 0.1025% (0.41 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASN 28 16.35 +/- 0.36 0.005% * 0.1512% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ASN 28 17.90 +/- 0.55 0.003% * 0.1612% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HA ASN 28 19.74 +/- 0.84 0.002% * 0.2492% (1.00 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ASN 28 21.85 +/- 1.00 0.001% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASN 28 25.91 +/- 0.49 0.000% * 0.0769% (0.31 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASN 28 28.08 +/- 0.54 0.000% * 0.1213% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.03 A, kept. Peak 2292 (0.79, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 3.6, residual support = 18.6: HG LEU 31 - HA ASN 28 2.60 +/- 0.84 99.347% * 97.6351% (0.61 3.60 18.63) = 99.995% kept QD2 LEU 73 - HA ASN 28 7.69 +/- 0.45 0.647% * 0.6826% (0.76 0.02 0.13) = 0.005% QD1 ILE 56 - HA ASN 28 19.10 +/- 0.58 0.003% * 0.8620% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA ASN 28 21.79 +/- 0.87 0.001% * 0.6826% (0.76 0.02 0.02) = 0.000% QD2 LEU 123 - HA ASN 28 21.14 +/- 0.96 0.002% * 0.1378% (0.15 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.10 A, kept. Peak 2293 (8.65, 3.96, 45.84 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 2.6, residual support = 5.2: O HN GLY 16 - HA2 GLY 16 2.87 +/- 0.13 99.999% * 98.8278% (0.97 2.60 5.20) = 100.000% kept HN SER 117 - HA2 GLY 16 22.36 +/- 0.73 0.000% * 0.6310% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 16 27.00 +/- 0.72 0.000% * 0.5413% (0.69 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2294 (7.70, 3.96, 45.84 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.48, residual support = 18.4: O HN GLN 17 - HA2 GLY 16 3.47 +/- 0.03 99.446% * 97.5850% (0.65 3.48 18.43) = 99.998% kept HD21 ASN 69 - HA2 GLY 16 10.13 +/- 2.03 0.498% * 0.3883% (0.45 0.02 0.02) = 0.002% HN ALA 61 - HA2 GLY 16 12.33 +/- 0.47 0.051% * 0.4216% (0.49 0.02 0.02) = 0.000% HE3 TRP 87 - HA2 GLY 16 23.96 +/- 0.99 0.001% * 0.6936% (0.80 0.02 0.02) = 0.000% HN TRP 27 - HA2 GLY 16 19.02 +/- 0.77 0.004% * 0.1337% (0.15 0.02 0.02) = 0.000% HN TRP 87 - HA2 GLY 16 25.69 +/- 0.77 0.001% * 0.4216% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA2 GLY 16 27.07 +/- 0.83 0.000% * 0.3561% (0.41 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2295 (7.70, 4.04, 45.84 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.48, residual support = 18.4: O HN GLN 17 - HA1 GLY 16 3.22 +/- 0.04 99.315% * 97.5850% (0.65 3.48 18.43) = 99.997% kept HD21 ASN 69 - HA1 GLY 16 8.91 +/- 1.95 0.631% * 0.3883% (0.45 0.02 0.02) = 0.003% HN ALA 61 - HA1 GLY 16 11.54 +/- 0.50 0.049% * 0.4216% (0.49 0.02 0.02) = 0.000% HE3 TRP 87 - HA1 GLY 16 22.62 +/- 1.24 0.001% * 0.6936% (0.80 0.02 0.02) = 0.000% HN TRP 27 - HA1 GLY 16 18.36 +/- 0.81 0.003% * 0.1337% (0.15 0.02 0.02) = 0.000% HN TRP 87 - HA1 GLY 16 24.50 +/- 1.01 0.001% * 0.4216% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA1 GLY 16 26.02 +/- 0.87 0.000% * 0.3561% (0.41 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2296 (8.64, 4.04, 45.84 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 2.6, residual support = 5.2: O HN GLY 16 - HA1 GLY 16 2.32 +/- 0.14 100.000% * 97.5112% (0.57 2.60 5.20) = 100.000% kept HN SER 117 - HA1 GLY 16 21.12 +/- 0.93 0.000% * 0.4521% (0.34 0.02 0.02) = 0.000% HN SER 82 - HA1 GLY 16 26.17 +/- 0.84 0.000% * 1.3223% (1.00 0.02 0.02) = 0.000% HN ILE 103 - HA1 GLY 16 22.49 +/- 1.67 0.000% * 0.2623% (0.20 0.02 0.02) = 0.000% HN GLN 90 - HA1 GLY 16 24.69 +/- 1.05 0.000% * 0.4521% (0.34 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2297 (1.80, 2.21, 33.80 ppm): 18 chemical-shift based assignments, quality = 0.584, support = 4.31, residual support = 83.7: O T HB3 GLN 17 - QG GLN 17 2.43 +/- 0.07 98.658% * 99.0943% (0.58 10.00 4.31 83.71) = 99.999% kept QB LYS+ 65 - QG GLN 17 6.69 +/- 1.32 0.533% * 0.1251% (0.74 1.00 0.02 0.02) = 0.001% HB2 LEU 71 - HB VAL 70 6.39 +/- 0.18 0.306% * 0.0260% (0.15 1.00 0.02 32.60) = 0.000% QB LYS+ 66 - HB VAL 70 6.57 +/- 0.73 0.317% * 0.0109% (0.06 1.00 0.02 0.02) = 0.000% T HB3 GLN 17 - HB VAL 70 11.43 +/- 1.23 0.012% * 0.2030% (0.12 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QG GLN 17 10.87 +/- 0.83 0.014% * 0.1271% (0.75 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QG GLN 17 9.60 +/- 0.79 0.030% * 0.0533% (0.31 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB VAL 70 8.88 +/- 0.80 0.048% * 0.0256% (0.15 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB VAL 70 9.26 +/- 0.62 0.035% * 0.0066% (0.04 1.00 0.02 2.73) = 0.000% HB2 LYS+ 99 - HB VAL 70 10.17 +/- 1.59 0.037% * 0.0041% (0.02 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB VAL 70 13.59 +/- 1.45 0.004% * 0.0238% (0.14 1.00 0.02 0.02) = 0.000% HB VAL 41 - QG GLN 17 15.10 +/- 0.97 0.002% * 0.0323% (0.19 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG GLN 17 18.43 +/- 0.95 0.001% * 0.0891% (0.52 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QG GLN 17 19.99 +/- 1.25 0.000% * 0.1163% (0.69 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG GLN 17 18.54 +/- 1.36 0.001% * 0.0200% (0.12 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB VAL 70 14.45 +/- 0.75 0.002% * 0.0041% (0.02 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB VAL 70 19.10 +/- 1.03 0.000% * 0.0182% (0.11 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG GLN 17 20.23 +/- 0.91 0.000% * 0.0200% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.00 A, kept. Peak 2298 (7.70, 2.21, 33.80 ppm): 14 chemical-shift based assignments, quality = 0.488, support = 5.61, residual support = 82.9: HN GLN 17 - QG GLN 17 2.81 +/- 0.59 87.436% * 88.9559% (0.49 5.63 83.71) = 98.559% kept HD21 ASN 69 - HB VAL 70 4.98 +/- 1.18 12.111% * 9.3832% (0.07 4.18 27.99) = 1.440% kept HN ALA 61 - QG GLN 17 9.42 +/- 0.55 0.119% * 0.2378% (0.37 0.02 0.02) = 0.000% HN GLN 17 - HB VAL 70 9.02 +/- 1.22 0.229% * 0.0647% (0.10 0.02 0.02) = 0.000% HD21 ASN 69 - QG GLN 17 11.89 +/- 1.51 0.049% * 0.2190% (0.34 0.02 0.02) = 0.000% HN ALA 61 - HB VAL 70 10.83 +/- 0.79 0.043% * 0.0487% (0.08 0.02 0.02) = 0.000% HE3 TRP 87 - QG GLN 17 20.51 +/- 0.75 0.001% * 0.3912% (0.61 0.02 0.02) = 0.000% HN TRP 27 - QG GLN 17 14.98 +/- 1.46 0.004% * 0.0754% (0.12 0.02 0.02) = 0.000% HE3 TRP 87 - HB VAL 70 16.63 +/- 0.61 0.003% * 0.0801% (0.13 0.02 0.02) = 0.000% HN TRP 87 - QG GLN 17 21.28 +/- 0.90 0.001% * 0.2378% (0.37 0.02 0.02) = 0.000% HN ALA 91 - QG GLN 17 21.86 +/- 1.08 0.001% * 0.2008% (0.31 0.02 0.02) = 0.000% HN TRP 87 - HB VAL 70 19.66 +/- 0.49 0.001% * 0.0487% (0.08 0.02 0.02) = 0.000% HN TRP 27 - HB VAL 70 17.33 +/- 0.47 0.002% * 0.0154% (0.02 0.02 0.02) = 0.000% HN ALA 91 - HB VAL 70 22.09 +/- 0.58 0.001% * 0.0411% (0.06 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2299 (8.27, 2.21, 33.80 ppm): 6 chemical-shift based assignments, quality = 0.763, support = 5.81, residual support = 51.2: HN VAL 18 - QG GLN 17 3.50 +/- 0.16 99.359% * 99.7451% (0.76 5.81 51.18) = 100.000% kept HN SER 13 - QG GLN 17 9.29 +/- 1.00 0.399% * 0.0766% (0.17 0.02 0.02) = 0.000% HN VAL 18 - HB VAL 70 10.19 +/- 1.13 0.210% * 0.0703% (0.16 0.02 0.02) = 0.000% HN GLU- 29 - QG GLN 17 15.80 +/- 1.43 0.014% * 0.0766% (0.17 0.02 0.02) = 0.000% HN SER 13 - HB VAL 70 17.13 +/- 1.90 0.010% * 0.0157% (0.03 0.02 0.02) = 0.000% HN GLU- 29 - HB VAL 70 17.05 +/- 0.40 0.008% * 0.0157% (0.03 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2300 (7.70, 1.79, 31.50 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.29, residual support = 83.7: O HN GLN 17 - HB3 GLN 17 3.12 +/- 0.34 99.848% * 98.3980% (0.65 5.29 83.71) = 100.000% kept HN ALA 61 - HB3 GLN 17 10.32 +/- 0.89 0.126% * 0.2797% (0.49 0.02 0.02) = 0.000% HD21 ASN 69 - HB3 GLN 17 13.45 +/- 1.50 0.020% * 0.2576% (0.45 0.02 0.02) = 0.000% HN TRP 27 - HB3 GLN 17 16.99 +/- 0.87 0.004% * 0.0887% (0.15 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 GLN 17 23.06 +/- 0.68 0.001% * 0.4601% (0.80 0.02 0.02) = 0.000% HN TRP 87 - HB3 GLN 17 23.92 +/- 0.51 0.001% * 0.2797% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HB3 GLN 17 24.48 +/- 0.88 0.001% * 0.2362% (0.41 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2301 (8.27, 1.79, 31.50 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 5.47, residual support = 51.2: HN VAL 18 - HB3 GLN 17 3.71 +/- 0.05 99.745% * 99.8372% (1.00 5.47 51.18) = 100.000% kept HN SER 13 - HB3 GLN 17 10.77 +/- 1.32 0.247% * 0.0814% (0.22 0.02 0.02) = 0.000% HN GLU- 29 - HB3 GLN 17 17.94 +/- 1.02 0.008% * 0.0814% (0.22 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.03 A, kept. Peak 2302 (1.80, 4.42, 54.38 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 4.0, residual support = 83.7: O T HB3 GLN 17 - HA GLN 17 2.70 +/- 0.30 98.173% * 99.4149% (0.76 10.00 4.00 83.71) = 99.998% kept QB LYS+ 65 - HA GLN 17 5.63 +/- 0.49 1.674% * 0.1255% (0.97 1.00 0.02 0.02) = 0.002% QB LYS+ 66 - HA GLN 17 8.54 +/- 0.38 0.117% * 0.0535% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HA GLN 17 10.95 +/- 0.52 0.029% * 0.1275% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 41 - HA GLN 17 15.53 +/- 0.90 0.004% * 0.0324% (0.25 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA GLN 17 18.91 +/- 1.08 0.001% * 0.0894% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HA GLN 17 20.93 +/- 1.20 0.001% * 0.1167% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA GLN 17 18.95 +/- 1.45 0.001% * 0.0201% (0.15 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HA GLN 17 21.03 +/- 1.01 0.001% * 0.0201% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.03 A, kept. Peak 2303 (1.80, 2.01, 31.84 ppm): 27 chemical-shift based assignments, quality = 0.185, support = 4.0, residual support = 83.7: O T HB3 GLN 17 - HB2 GLN 17 1.75 +/- 0.00 99.488% * 94.0226% (0.18 10.00 4.00 83.71) = 99.999% kept T HB3 GLN 17 - QB GLU- 15 6.34 +/- 0.44 0.049% * 1.0553% (0.21 10.00 0.02 0.74) = 0.001% QB LYS+ 66 - HB3 PRO 68 6.55 +/- 1.81 0.386% * 0.1269% (0.25 1.00 0.02 0.02) = 0.001% T HB3 GLN 17 - HB3 PRO 68 10.01 +/- 2.91 0.009% * 2.3590% (0.46 10.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 PRO 68 7.52 +/- 0.93 0.022% * 0.2979% (0.59 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 GLN 17 7.28 +/- 0.66 0.023% * 0.1187% (0.23 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QB GLU- 15 9.15 +/- 1.61 0.011% * 0.1354% (0.27 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QB GLU- 15 9.58 +/- 0.58 0.004% * 0.1333% (0.26 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB3 PRO 68 11.96 +/- 0.60 0.001% * 0.3026% (0.59 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QB GLU- 15 10.57 +/- 0.67 0.002% * 0.0568% (0.11 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLN 17 12.10 +/- 0.49 0.001% * 0.1206% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 GLN 17 10.68 +/- 0.47 0.002% * 0.0506% (0.10 1.00 0.02 0.02) = 0.000% HB VAL 41 - QB GLU- 15 13.54 +/- 1.72 0.001% * 0.0344% (0.07 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 PRO 68 19.34 +/- 1.42 0.000% * 0.2768% (0.54 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB3 PRO 68 15.87 +/- 0.53 0.000% * 0.0770% (0.15 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QB GLU- 15 18.23 +/- 1.93 0.000% * 0.1238% (0.24 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 68 16.38 +/- 1.24 0.000% * 0.0476% (0.09 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 GLN 17 19.11 +/- 1.17 0.000% * 0.0845% (0.17 1.00 0.02 0.02) = 0.000% HB VAL 41 - HB2 GLN 17 16.68 +/- 0.84 0.000% * 0.0307% (0.06 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB GLU- 15 16.47 +/- 2.07 0.000% * 0.0213% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 PRO 68 23.86 +/- 1.25 0.000% * 0.2120% (0.42 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 GLN 17 22.28 +/- 1.03 0.000% * 0.1103% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QB GLU- 15 22.23 +/- 0.99 0.000% * 0.0949% (0.19 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 PRO 68 21.49 +/- 0.73 0.000% * 0.0476% (0.09 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QB GLU- 15 19.48 +/- 1.60 0.000% * 0.0213% (0.04 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 GLN 17 20.75 +/- 1.28 0.000% * 0.0190% (0.04 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 GLN 17 22.15 +/- 0.92 0.000% * 0.0190% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2304 (4.75, 2.01, 31.84 ppm): 3 chemical-shift based assignments, quality = 0.187, support = 2.96, residual support = 35.1: O HA PRO 68 - HB3 PRO 68 2.43 +/- 0.20 98.989% * 99.4311% (0.19 2.96 35.10) = 99.997% kept HA PRO 68 - QB GLU- 15 6.57 +/- 1.81 0.938% * 0.3008% (0.08 0.02 0.02) = 0.003% HA PRO 68 - HB2 GLN 17 9.76 +/- 2.49 0.073% * 0.2680% (0.07 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2305 (8.27, 2.01, 31.84 ppm): 9 chemical-shift based assignments, quality = 0.241, support = 5.47, residual support = 51.2: HN VAL 18 - HB2 GLN 17 2.32 +/- 0.07 99.335% * 97.9597% (0.24 5.47 51.18) = 99.999% kept HN SER 13 - QB GLU- 15 6.44 +/- 1.33 0.572% * 0.0897% (0.06 0.02 0.02) = 0.001% HN VAL 18 - QB GLU- 15 8.15 +/- 0.17 0.055% * 0.4019% (0.27 0.02 0.02) = 0.000% HN VAL 18 - HB3 PRO 68 10.82 +/- 2.27 0.021% * 0.8983% (0.61 0.02 0.02) = 0.000% HN SER 13 - HB3 PRO 68 14.54 +/- 4.18 0.008% * 0.2004% (0.14 0.02 0.02) = 0.000% HN SER 13 - HB2 GLN 17 11.86 +/- 1.13 0.007% * 0.0799% (0.05 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 15 14.30 +/- 1.01 0.002% * 0.0897% (0.06 0.02 0.02) = 0.000% HN GLU- 29 - HB2 GLN 17 17.60 +/- 0.49 0.001% * 0.0799% (0.05 0.02 0.02) = 0.000% HN GLU- 29 - HB3 PRO 68 21.30 +/- 1.24 0.000% * 0.2004% (0.14 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2306 (8.28, 4.42, 54.38 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 5.47, residual support = 51.2: O HN VAL 18 - HA GLN 17 2.57 +/- 0.04 99.999% * 99.7203% (0.84 5.47 51.18) = 100.000% kept HN GLU- 29 - HA GLN 17 17.97 +/- 0.46 0.001% * 0.2124% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 17 23.78 +/- 0.40 0.000% * 0.0673% (0.15 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 2307 (0.38, 4.42, 54.38 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 1.22, residual support = 2.45: T QB ALA 64 - HA GLN 17 2.85 +/- 0.38 99.864% * 97.4179% (0.69 10.00 1.22 2.45) = 99.998% kept T QG1 VAL 42 - HA GLN 17 9.07 +/- 0.54 0.132% * 1.1292% (0.49 10.00 0.02 0.02) = 0.002% T QB ALA 47 - HA GLN 17 16.97 +/- 0.50 0.003% * 1.4070% (0.61 10.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA GLN 17 18.77 +/- 0.91 0.001% * 0.0459% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.06 A, kept. Peak 2308 (8.28, 1.96, 32.56 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.99, residual support = 77.0: O HN VAL 18 - HB VAL 18 2.53 +/- 0.34 99.997% * 99.6934% (0.84 4.99 76.97) = 100.000% kept HN GLU- 29 - HB VAL 18 16.33 +/- 0.83 0.002% * 0.2328% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HB VAL 18 20.14 +/- 0.90 0.001% * 0.0738% (0.15 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 1 structures by 0.03 A, kept. Peak 2309 (2.84, 4.00, 62.64 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 2.95: T HB2 PHE 72 - HA VAL 18 2.97 +/- 0.50 95.628% * 98.2736% (0.49 10.00 0.75 2.95) = 99.975% kept HA ALA 64 - HA VAL 18 5.60 +/- 0.49 4.369% * 0.5277% (0.98 1.00 0.02 8.61) = 0.025% T HB3 ASN 35 - HA VAL 18 17.78 +/- 0.89 0.003% * 1.1986% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.01 A, kept. Peak 2310 (8.94, 4.00, 62.64 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.43, residual support = 19.6: O HN ILE 19 - HA VAL 18 2.23 +/- 0.04 99.015% * 98.7292% (0.73 4.43 19.62) = 99.994% kept HN LEU 73 - HA VAL 18 5.00 +/- 0.54 0.953% * 0.5670% (0.92 0.02 0.02) = 0.006% HN VAL 42 - HA VAL 18 8.66 +/- 0.59 0.032% * 0.5670% (0.92 0.02 0.02) = 0.000% HN LYS+ 106 - HA VAL 18 17.86 +/- 0.50 0.000% * 0.1368% (0.22 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 2311 (1.46, 0.86, 22.91 ppm): 11 chemical-shift based assignments, quality = 0.464, support = 0.0194, residual support = 0.962: HG LEU 73 - QG1 VAL 18 5.43 +/- 0.98 34.917% * 8.7275% (0.61 0.02 0.02) = 63.934% kept QB ALA 61 - QG1 VAL 18 4.75 +/- 0.59 60.662% * 2.2202% (0.15 0.02 3.35) = 28.256% kept HG LEU 67 - QG1 VAL 18 10.15 +/- 1.32 0.857% * 14.3572% (1.00 0.02 0.02) = 2.583% kept QG LYS+ 66 - QG1 VAL 18 9.67 +/- 0.75 0.838% * 5.9156% (0.41 0.02 0.02) = 1.040% kept HB3 LEU 67 - QG1 VAL 18 9.18 +/- 1.14 1.348% * 3.5880% (0.25 0.02 0.02) = 1.015% kept HB3 LEU 115 - QG1 VAL 18 11.30 +/- 0.80 0.329% * 14.2618% (0.99 0.02 0.02) = 0.983% HG LEU 40 - QG1 VAL 18 11.49 +/- 1.43 0.321% * 14.2618% (0.99 0.02 0.02) = 0.959% HB3 LEU 40 - QG1 VAL 18 11.03 +/- 1.25 0.394% * 6.4511% (0.45 0.02 0.02) = 0.533% HG LEU 115 - QG1 VAL 18 12.11 +/- 0.99 0.207% * 9.8840% (0.69 0.02 0.02) = 0.430% QB ALA 120 - QG1 VAL 18 13.23 +/- 0.74 0.111% * 9.8840% (0.69 0.02 0.02) = 0.231% HG2 LYS+ 102 - QG1 VAL 18 18.35 +/- 1.35 0.016% * 10.4487% (0.73 0.02 0.02) = 0.036% Distance limit 2.84 A violated in 20 structures by 1.40 A, eliminated. Peak unassigned. Peak 2312 (1.29, 0.76, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.487, support = 2.96, residual support = 9.41: T QB ALA 34 - QG1 VAL 41 1.99 +/- 0.10 99.869% * 97.8928% (0.49 10.00 2.96 9.41) = 100.000% kept T QB ALA 34 - QG2 VAL 18 10.22 +/- 0.45 0.006% * 0.7481% (0.37 10.00 0.02 0.02) = 0.000% QG2 ILE 56 - QG2 VAL 18 7.41 +/- 0.71 0.045% * 0.0474% (0.24 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG1 VAL 41 7.88 +/- 0.43 0.029% * 0.0352% (0.18 1.00 0.02 0.02) = 0.000% T QG2 ILE 56 - QG1 VAL 41 13.14 +/- 0.56 0.001% * 0.6207% (0.31 10.00 0.02 0.02) = 0.000% QG2 THR 77 - QG2 VAL 18 10.31 +/- 0.55 0.006% * 0.0932% (0.46 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QG2 VAL 18 12.32 +/- 0.74 0.002% * 0.1284% (0.64 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QG1 VAL 41 13.38 +/- 0.60 0.001% * 0.1680% (0.84 1.00 0.02 0.02) = 0.000% QB ALA 34 - QD2 LEU 104 7.80 +/- 0.27 0.029% * 0.0053% (0.03 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QG1 VAL 41 13.50 +/- 0.27 0.001% * 0.1220% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG1 VAL 41 12.54 +/- 0.41 0.002% * 0.0501% (0.25 1.00 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 18 15.31 +/- 0.44 0.001% * 0.0383% (0.19 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD2 LEU 104 10.91 +/- 0.66 0.004% * 0.0019% (0.01 1.00 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 104 12.20 +/- 0.61 0.002% * 0.0027% (0.01 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG2 VAL 18 18.19 +/- 0.72 0.000% * 0.0269% (0.13 1.00 0.02 0.02) = 0.000% QG2 THR 77 - QD2 LEU 104 15.36 +/- 0.31 0.000% * 0.0066% (0.03 1.00 0.02 0.02) = 0.000% QG2 ILE 56 - QD2 LEU 104 13.85 +/- 0.55 0.001% * 0.0033% (0.02 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD2 LEU 104 18.27 +/- 0.51 0.000% * 0.0090% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 2313 (1.82, 0.76, 22.78 ppm): 30 chemical-shift based assignments, quality = 0.835, support = 3.6, residual support = 71.2: O T HB VAL 41 - QG1 VAL 41 2.13 +/- 0.01 84.480% * 97.9411% (0.84 10.00 3.60 71.19) = 99.997% kept HB2 LEU 71 - QG1 VAL 41 4.50 +/- 0.37 1.102% * 0.0805% (0.69 1.00 0.02 4.00) = 0.001% QB LYS+ 102 - QD2 LEU 104 3.15 +/- 0.55 12.813% * 0.0053% (0.04 1.00 0.02 0.29) = 0.001% QB LYS+ 65 - QG2 VAL 18 5.58 +/- 0.78 0.380% * 0.0651% (0.55 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QG1 VAL 41 6.13 +/- 0.92 0.213% * 0.0979% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG1 VAL 41 6.47 +/- 0.48 0.129% * 0.0805% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 18 5.15 +/- 0.45 0.491% * 0.0177% (0.15 1.00 0.02 51.18) = 0.000% QB LYS+ 66 - QG2 VAL 18 7.70 +/- 0.68 0.045% * 0.0865% (0.74 1.00 0.02 0.02) = 0.000% T HB VAL 41 - QD2 LEU 104 7.16 +/- 0.80 0.072% * 0.0526% (0.04 10.00 0.02 0.02) = 0.000% T HB VAL 41 - QG2 VAL 18 11.79 +/- 0.74 0.003% * 0.7485% (0.64 10.00 0.02 0.02) = 0.000% HB2 LEU 71 - QG2 VAL 18 8.72 +/- 0.52 0.020% * 0.0616% (0.52 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 104 5.81 +/- 0.44 0.229% * 0.0043% (0.04 1.00 0.02 37.75) = 0.000% QB LYS+ 66 - QG1 VAL 41 12.12 +/- 0.40 0.003% * 0.1132% (0.97 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 18 11.99 +/- 0.94 0.003% * 0.0878% (0.75 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QG1 VAL 41 13.92 +/- 0.23 0.001% * 0.0851% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 18 12.36 +/- 0.85 0.002% * 0.0368% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 123 - QG1 VAL 41 14.18 +/- 0.92 0.001% * 0.0482% (0.41 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - QG2 VAL 18 15.50 +/- 0.91 0.001% * 0.0616% (0.52 1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QG2 VAL 18 16.39 +/- 0.83 0.000% * 0.0748% (0.64 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QG1 VAL 41 17.55 +/- 0.35 0.000% * 0.1149% (0.98 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 18 14.63 +/- 0.63 0.001% * 0.0368% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD2 LEU 104 10.29 +/- 0.43 0.007% * 0.0043% (0.04 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 14.71 +/- 0.75 0.001% * 0.0232% (0.20 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 104 12.95 +/- 0.61 0.002% * 0.0061% (0.05 1.00 0.02 0.02) = 0.000% HG LEU 123 - QD2 LEU 104 12.62 +/- 0.65 0.002% * 0.0026% (0.02 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QG1 VAL 41 21.33 +/- 0.30 0.000% * 0.0482% (0.41 1.00 0.02 0.02) = 0.000% QB LYS+ 65 - QD2 LEU 104 15.90 +/- 0.58 0.001% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 104 17.87 +/- 0.32 0.000% * 0.0062% (0.05 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 104 21.67 +/- 0.45 0.000% * 0.0026% (0.02 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 19.33 +/- 0.86 0.000% * 0.0012% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 2314 (1.49, 0.75, 22.78 ppm): 24 chemical-shift based assignments, quality = 0.583, support = 2.5, residual support = 12.7: HB3 LEU 40 - QG1 VAL 41 4.99 +/- 0.08 7.995% * 83.7042% (0.46 3.82 19.98) = 63.305% kept HG2 LYS+ 65 - QG2 VAL 18 4.72 +/- 1.39 40.163% * 8.5009% (0.76 0.24 0.02) = 32.299% kept HB2 LYS+ 74 - QG2 VAL 18 4.40 +/- 1.33 48.904% * 0.9361% (0.99 0.02 0.99) = 4.331% kept QG2 THR 26 - QG2 VAL 18 9.35 +/- 0.60 0.188% * 0.7889% (0.84 0.02 0.02) = 0.014% QD LYS+ 66 - QG2 VAL 18 8.72 +/- 0.98 0.396% * 0.2915% (0.31 0.02 0.02) = 0.011% HB3 LEU 40 - QD2 LEU 104 7.32 +/- 0.83 1.141% * 0.0880% (0.09 0.02 0.02) = 0.009% QG2 THR 26 - QG1 VAL 41 9.86 +/- 0.30 0.134% * 0.6029% (0.64 0.02 0.02) = 0.008% HD2 LYS+ 121 - QD2 LEU 104 8.16 +/- 1.03 0.577% * 0.0997% (0.11 0.02 0.02) = 0.005% HB3 LEU 40 - QG2 VAL 18 10.95 +/- 1.14 0.089% * 0.5729% (0.61 0.02 0.02) = 0.005% HD2 LYS+ 121 - QG1 VAL 41 11.77 +/- 1.60 0.066% * 0.4958% (0.52 0.02 0.02) = 0.003% HG LEU 115 - QG2 VAL 18 11.41 +/- 0.82 0.067% * 0.3545% (0.38 0.02 0.02) = 0.002% HB2 LYS+ 74 - QG1 VAL 41 13.00 +/- 0.51 0.027% * 0.7154% (0.76 0.02 0.02) = 0.002% QB ALA 120 - QG2 VAL 18 12.23 +/- 0.46 0.037% * 0.3545% (0.38 0.02 0.02) = 0.001% HD2 LYS+ 121 - QG2 VAL 18 14.18 +/- 1.40 0.020% * 0.6488% (0.69 0.02 0.02) = 0.001% QB ALA 120 - QG1 VAL 41 13.09 +/- 0.42 0.025% * 0.2709% (0.29 0.02 0.02) = 0.001% QB ALA 120 - QD2 LEU 104 10.50 +/- 0.37 0.099% * 0.0545% (0.06 0.02 0.02) = 0.001% HG2 LYS+ 65 - QG1 VAL 41 15.35 +/- 0.74 0.010% * 0.5516% (0.58 0.02 0.02) = 0.001% QD LYS+ 66 - QG1 VAL 41 14.29 +/- 0.56 0.015% * 0.2228% (0.24 0.02 0.02) = 0.000% HG LEU 115 - QG1 VAL 41 16.14 +/- 1.08 0.008% * 0.2709% (0.29 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 104 15.20 +/- 0.38 0.010% * 0.1212% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 104 17.19 +/- 0.45 0.005% * 0.1438% (0.15 0.02 0.02) = 0.000% HG LEU 115 - QD2 LEU 104 14.98 +/- 0.85 0.012% * 0.0545% (0.06 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 104 15.05 +/- 0.61 0.011% * 0.0448% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 104 18.10 +/- 0.90 0.004% * 0.1109% (0.12 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 5 structures by 0.46 A, kept. Peak 2315 (3.75, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 0.987, residual support = 3.35: T HA ALA 61 - QG2 VAL 18 2.41 +/- 0.43 99.833% * 97.7271% (0.87 10.00 0.99 3.35) = 100.000% kept HD2 PRO 68 - QG2 VAL 18 9.73 +/- 0.85 0.032% * 0.2238% (0.98 1.00 0.02 0.02) = 0.000% T HA ALA 61 - QG1 VAL 41 13.93 +/- 0.48 0.004% * 1.5135% (0.66 10.00 0.02 0.02) = 0.000% HD3 PRO 58 - QG2 VAL 18 8.34 +/- 0.46 0.083% * 0.0452% (0.20 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QG1 VAL 41 11.59 +/- 1.04 0.019% * 0.1710% (0.75 1.00 0.02 0.02) = 0.000% HA VAL 24 - QG1 VAL 41 11.71 +/- 0.46 0.012% * 0.0849% (0.37 1.00 0.02 0.02) = 0.000% HA VAL 24 - QG2 VAL 18 13.63 +/- 0.52 0.005% * 0.1111% (0.49 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - QD2 LEU 104 13.65 +/- 1.25 0.006% * 0.0344% (0.15 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - QG1 VAL 41 17.16 +/- 0.24 0.001% * 0.0345% (0.15 1.00 0.02 0.02) = 0.000% HA ALA 61 - QD2 LEU 104 16.72 +/- 0.61 0.001% * 0.0304% (0.13 1.00 0.02 0.02) = 0.000% HA VAL 24 - QD2 LEU 104 17.03 +/- 0.40 0.001% * 0.0171% (0.07 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - QD2 LEU 104 17.89 +/- 0.31 0.001% * 0.0069% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.04 A, kept. Peak 2316 (4.86, 0.76, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 3.99, residual support = 71.2: O T HA VAL 41 - QG1 VAL 41 2.79 +/- 0.12 99.289% * 98.8372% (0.65 10.00 3.99 71.19) = 99.999% kept T HA VAL 41 - QG2 VAL 18 10.08 +/- 0.67 0.056% * 0.7553% (0.49 10.00 0.02 0.02) = 0.000% HA PHE 45 - QG2 VAL 18 8.63 +/- 0.73 0.132% * 0.1165% (0.76 1.00 0.02 0.02) = 0.000% T HA VAL 41 - QD2 LEU 104 8.44 +/- 0.32 0.135% * 0.0531% (0.03 10.00 0.02 0.02) = 0.000% HA HIS 122 - QG1 VAL 41 10.26 +/- 0.72 0.044% * 0.0425% (0.28 1.00 0.02 0.02) = 0.000% HA PHE 45 - QG1 VAL 41 12.90 +/- 0.24 0.011% * 0.1524% (1.00 1.00 0.02 0.02) = 0.000% HA HIS 122 - QD2 LEU 104 7.66 +/- 0.86 0.320% * 0.0023% (0.01 1.00 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 18 13.47 +/- 0.90 0.009% * 0.0325% (0.21 1.00 0.02 0.02) = 0.000% HA PHE 45 - QD2 LEU 104 15.92 +/- 0.23 0.003% * 0.0082% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2317 (7.29, 0.86, 22.91 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 0.75, residual support = 3.03: QD PHE 60 - QG1 VAL 18 2.81 +/- 0.45 99.559% * 95.5540% (1.00 0.75 3.03) = 99.995% kept HN LYS+ 66 - QG1 VAL 18 8.58 +/- 0.54 0.153% * 1.7503% (0.69 0.02 0.02) = 0.003% QE PHE 59 - QG1 VAL 18 7.96 +/- 1.39 0.278% * 0.5673% (0.22 0.02 0.02) = 0.002% HN LYS+ 81 - QG1 VAL 18 14.02 +/- 0.60 0.009% * 2.1284% (0.84 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.11 A, kept. Peak 2318 (8.26, 0.86, 22.91 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.49, residual support = 77.0: HN VAL 18 - QG1 VAL 18 3.61 +/- 0.21 99.954% * 99.8233% (0.92 5.49 76.97) = 100.000% kept HN SER 13 - QG1 VAL 18 13.36 +/- 1.04 0.046% * 0.1767% (0.45 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.16 A, kept. Peak 2319 (8.45, 0.86, 22.91 ppm): 4 chemical-shift based assignments, quality = 0.309, support = 0.987, residual support = 0.986: HN LYS+ 74 - QG1 VAL 18 3.37 +/- 0.38 99.252% * 88.9047% (0.31 0.99 0.99) = 99.964% kept HN THR 46 - QG1 VAL 18 7.81 +/- 0.38 0.717% * 4.2382% (0.73 0.02 0.02) = 0.034% HN MET 92 - QG1 VAL 18 14.08 +/- 0.42 0.022% * 5.2344% (0.90 0.02 0.02) = 0.001% HN ASP- 113 - QG1 VAL 18 16.33 +/- 0.55 0.009% * 1.6228% (0.28 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.14 A, kept. Peak 2320 (8.92, 0.86, 22.91 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.5, residual support = 19.6: HN ILE 19 - QG1 VAL 18 2.54 +/- 0.37 79.655% * 99.7901% (0.84 4.51 19.62) = 99.973% kept HN LEU 73 - QG1 VAL 18 3.80 +/- 1.21 20.239% * 0.1050% (0.20 0.02 0.02) = 0.027% HN VAL 42 - QG1 VAL 18 7.74 +/- 1.25 0.107% * 0.1050% (0.20 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2321 (7.28, 0.75, 22.78 ppm): 15 chemical-shift based assignments, quality = 0.801, support = 2.28, residual support = 3.03: QD PHE 60 - QG2 VAL 18 2.98 +/- 0.45 97.270% * 94.8304% (0.80 2.29 3.03) = 99.979% kept HN LYS+ 66 - QG2 VAL 18 6.62 +/- 0.81 1.384% * 1.0160% (0.98 0.02 0.02) = 0.015% QE PHE 59 - QG2 VAL 18 7.61 +/- 1.29 0.516% * 0.5868% (0.57 0.02 0.02) = 0.003% HN PHE 59 - QG2 VAL 18 7.51 +/- 0.49 0.503% * 0.2308% (0.22 0.02 0.02) = 0.001% QD PHE 60 - QG1 VAL 41 9.87 +/- 0.45 0.099% * 0.6343% (0.61 0.02 0.02) = 0.001% QE PHE 59 - QG1 VAL 41 10.41 +/- 1.26 0.077% * 0.4485% (0.43 0.02 0.02) = 0.000% HN LYS+ 66 - QG1 VAL 41 13.30 +/- 0.20 0.016% * 0.7764% (0.75 0.02 0.02) = 0.000% QE PHE 59 - QD2 LEU 104 10.26 +/- 0.89 0.077% * 0.0902% (0.09 0.02 0.02) = 0.000% QD PHE 60 - QD2 LEU 104 12.11 +/- 0.72 0.029% * 0.1275% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 VAL 18 16.02 +/- 0.87 0.006% * 0.4647% (0.45 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 41 16.57 +/- 0.49 0.004% * 0.3551% (0.34 0.02 0.02) = 0.000% HN LYS+ 66 - QD2 LEU 104 15.21 +/- 0.71 0.007% * 0.1561% (0.15 0.02 0.02) = 0.000% HN PHE 59 - QG1 VAL 41 15.71 +/- 0.25 0.006% * 0.1764% (0.17 0.02 0.02) = 0.000% HN PHE 59 - QD2 LEU 104 16.37 +/- 0.37 0.004% * 0.0355% (0.03 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 104 20.37 +/- 0.46 0.001% * 0.0714% (0.07 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.14 A, kept. Peak 2322 (8.28, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 5.2, residual support = 77.0: HN VAL 18 - QG2 VAL 18 2.19 +/- 0.44 99.890% * 98.1200% (0.61 5.20 76.97) = 100.000% kept HN GLU- 29 - QG1 VAL 41 9.70 +/- 0.23 0.024% * 0.3455% (0.55 0.02 0.02) = 0.000% HN GLN 30 - QG1 VAL 41 8.19 +/- 0.27 0.066% * 0.1186% (0.19 0.02 0.02) = 0.000% HN GLU- 29 - QG2 VAL 18 14.09 +/- 0.43 0.002% * 0.4521% (0.73 0.02 0.02) = 0.000% HN GLN 30 - QG2 VAL 18 12.22 +/- 0.36 0.006% * 0.1552% (0.25 0.02 0.02) = 0.000% HN VAL 18 - QG1 VAL 41 13.44 +/- 0.48 0.003% * 0.2886% (0.46 0.02 0.02) = 0.000% HN ASP- 86 - QG1 VAL 41 13.13 +/- 0.45 0.004% * 0.1469% (0.24 0.02 0.02) = 0.000% HN ASP- 86 - QG2 VAL 18 16.79 +/- 0.53 0.001% * 0.1922% (0.31 0.02 0.02) = 0.000% HN GLU- 29 - QD2 LEU 104 16.20 +/- 0.38 0.001% * 0.0695% (0.11 0.02 0.02) = 0.000% HN GLN 30 - QD2 LEU 104 14.91 +/- 0.41 0.002% * 0.0239% (0.04 0.02 0.02) = 0.000% HN ASP- 86 - QD2 LEU 104 15.33 +/- 0.55 0.001% * 0.0295% (0.05 0.02 0.02) = 0.000% HN VAL 18 - QD2 LEU 104 17.69 +/- 0.66 0.001% * 0.0580% (0.09 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.01 A, kept. Peak 2324 (8.99, 0.76, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.135, support = 4.48, residual support = 71.2: HN VAL 41 - QG1 VAL 41 1.90 +/- 0.07 99.877% * 98.4722% (0.14 4.48 71.19) = 100.000% kept HN VAL 41 - QD2 LEU 104 6.15 +/- 0.28 0.094% * 0.0236% (0.01 0.02 0.02) = 0.000% HN LYS+ 106 - QG1 VAL 41 10.86 +/- 0.18 0.003% * 0.6427% (0.20 0.02 0.02) = 0.000% HN LYS+ 106 - QD2 LEU 104 7.65 +/- 0.13 0.024% * 0.0345% (0.01 0.02 0.02) = 0.000% HN VAL 41 - QG2 VAL 18 11.76 +/- 0.71 0.002% * 0.3359% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - QG2 VAL 18 14.50 +/- 0.66 0.001% * 0.4911% (0.15 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 2325 (6.61, 0.60, 22.78 ppm): 4 chemical-shift based assignments, quality = 0.357, support = 5.38, residual support = 86.7: HN VAL 83 - QG1 VAL 83 2.36 +/- 0.51 99.734% * 98.5467% (0.36 5.38 86.70) = 99.999% kept HE22 GLN 30 - QG1 VAL 83 8.12 +/- 1.36 0.261% * 0.1763% (0.17 0.02 0.02) = 0.000% HN CYS 50 - QG1 VAL 83 14.95 +/- 0.52 0.003% * 0.7727% (0.75 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 83 14.97 +/- 0.64 0.003% * 0.5043% (0.49 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.05 A, kept. Peak 2326 (1.09, 0.60, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.456, support = 0.622, residual support = 0.957: T QG2 VAL 24 - QG1 VAL 83 2.23 +/- 0.51 58.533% * 67.8223% (0.46 10.00 0.41 0.96) = 79.874% kept QG1 VAL 24 - QG1 VAL 83 2.64 +/- 1.12 41.464% * 24.1239% (0.46 1.00 1.46 0.96) = 20.126% kept T QG1 VAL 107 - QG1 VAL 83 13.21 +/- 0.68 0.002% * 5.4415% (0.75 10.00 0.02 0.02) = 0.000% T HG LEU 63 - QG1 VAL 83 16.72 +/- 1.00 0.001% * 2.3544% (0.33 10.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG1 VAL 83 21.74 +/- 0.87 0.000% * 0.2579% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 2327 (10.23, 0.60, 22.78 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2328 (2.36, 4.18, 60.49 ppm): 6 chemical-shift based assignments, quality = 0.538, support = 0.02, residual support = 0.02: HB2 PRO 58 - HA ILE 19 15.85 +/- 0.68 14.045% * 19.0666% (0.92 1.00 0.02 0.02) = 28.461% kept T HG3 GLU- 25 - HA ILE 19 17.14 +/- 0.46 8.721% * 27.9530% (0.14 10.00 0.02 0.02) = 25.907% kept QG GLU- 79 - HA ILE 19 12.24 +/- 0.69 64.658% * 3.1869% (0.15 1.00 0.02 0.02) = 21.899% kept HB3 PHE 97 - HA ILE 19 17.35 +/- 0.72 8.339% * 19.0666% (0.92 1.00 0.02 0.02) = 16.898% kept HB2 GLU- 100 - HA ILE 19 21.25 +/- 0.80 2.452% * 14.1878% (0.69 1.00 0.02 0.02) = 3.697% kept HB2 GLN 116 - HA ILE 19 22.29 +/- 0.53 1.785% * 16.5389% (0.80 1.00 0.02 0.02) = 3.137% kept Distance limit 3.67 A violated in 20 structures by 7.69 A, eliminated. Peak unassigned. Peak 2330 (8.72, 4.18, 60.49 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 5.1, residual support = 19.7: O HN ALA 20 - HA ILE 19 2.26 +/- 0.06 99.996% * 99.7506% (0.73 5.10 19.70) = 100.000% kept HN PHE 45 - HA ILE 19 12.50 +/- 0.30 0.004% * 0.1663% (0.31 0.02 0.02) = 0.000% HN ALA 110 - HA ILE 19 19.76 +/- 0.59 0.000% * 0.0831% (0.15 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 2331 (8.93, 4.18, 60.49 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.84, residual support = 127.9: O HN ILE 19 - HA ILE 19 2.92 +/- 0.02 99.471% * 99.5778% (0.98 5.84 127.93) = 99.999% kept HN LEU 73 - HA ILE 19 7.07 +/- 0.19 0.495% * 0.2111% (0.61 0.02 4.72) = 0.001% HN VAL 42 - HA ILE 19 11.03 +/- 0.33 0.034% * 0.2111% (0.61 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2332 (5.57, 2.00, 37.78 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 2.0, residual support = 4.72: HA LEU 73 - HB ILE 19 3.09 +/- 0.17 100.000% *100.0000% (0.95 2.00 4.72) = 100.000% kept Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2333 (8.94, 2.00, 37.78 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 5.05, residual support = 127.9: O HN ILE 19 - HB ILE 19 2.30 +/- 0.11 99.351% * 98.6655% (0.65 5.05 127.93) = 99.996% kept HN LEU 73 - HB ILE 19 5.43 +/- 0.24 0.609% * 0.5832% (0.97 0.02 4.72) = 0.004% HN VAL 42 - HB ILE 19 8.57 +/- 0.40 0.039% * 0.5832% (0.97 0.02 0.02) = 0.000% HN LYS+ 106 - HB ILE 19 19.30 +/- 0.46 0.000% * 0.1680% (0.28 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2334 (1.27, 0.69, 58.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2335 (1.43, 0.69, 58.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2336 (2.01, 0.69, 58.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2337 (2.75, 0.69, 58.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2338 (4.18, 0.69, 58.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2339 (8.73, 0.69, 58.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2340 (8.94, 0.69, 58.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2341 (0.93, 1.25, 27.25 ppm): 8 chemical-shift based assignments, quality = 0.381, support = 0.0198, residual support = 0.0198: QD2 LEU 67 - HG13 ILE 19 11.38 +/- 2.83 8.622% * 39.2581% (0.69 0.02 0.02) = 44.752% kept QD1 LEU 40 - HG LEU 71 7.23 +/- 0.49 62.003% * 3.3680% (0.06 0.02 0.02) = 27.610% kept QD2 LEU 67 - HG LEU 71 9.52 +/- 2.39 21.516% * 5.6275% (0.10 0.02 0.02) = 16.009% kept QD1 LEU 40 - HG13 ILE 19 12.13 +/- 0.70 2.981% * 23.4959% (0.41 0.02 0.02) = 9.262% kept QG2 ILE 119 - HG13 ILE 19 15.75 +/- 0.74 0.561% * 15.8904% (0.28 0.02 0.02) = 1.179% kept QD1 ILE 103 - HG LEU 71 12.29 +/- 0.78 2.952% * 1.2641% (0.02 0.02 0.02) = 0.493% QD1 ILE 103 - HG13 ILE 19 17.53 +/- 0.62 0.328% * 8.8183% (0.15 0.02 0.02) = 0.382% QG2 ILE 119 - HG LEU 71 14.13 +/- 1.18 1.037% * 2.2778% (0.04 0.02 0.02) = 0.312% Distance limit 2.93 A violated in 20 structures by 3.58 A, eliminated. Peak unassigned. Peak 2342 (8.94, 1.25, 27.25 ppm): 8 chemical-shift based assignments, quality = 0.639, support = 5.0, residual support = 126.0: HN ILE 19 - HG13 ILE 19 3.58 +/- 0.27 77.169% * 91.8705% (0.65 5.05 127.93) = 98.425% kept HN VAL 42 - HG LEU 71 4.71 +/- 0.41 16.721% * 6.7345% (0.14 1.73 4.64) = 1.563% kept HN LEU 73 - HG13 ILE 19 7.79 +/- 0.24 0.736% * 0.5431% (0.97 0.02 4.72) = 0.006% HN LEU 73 - HG LEU 71 6.31 +/- 0.83 3.573% * 0.0778% (0.14 0.02 0.02) = 0.004% HN ILE 19 - HG LEU 71 7.24 +/- 1.05 1.693% * 0.0522% (0.09 0.02 0.02) = 0.001% HN VAL 42 - HG13 ILE 19 10.93 +/- 0.48 0.099% * 0.5431% (0.97 0.02 0.02) = 0.001% HN LYS+ 106 - HG13 ILE 19 21.62 +/- 0.48 0.002% * 0.1565% (0.28 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 71 16.70 +/- 0.45 0.008% * 0.0224% (0.04 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.01 A, kept. Peak 2343 (6.66, 0.69, 58.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2344 (7.18, 0.69, 58.05 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2345 (6.61, 0.74, 12.33 ppm): 4 chemical-shift based assignments, quality = 0.245, support = 0.0196, residual support = 1.84: HE22 GLN 30 - QD1 ILE 19 5.77 +/- 0.78 99.119% * 12.2345% (0.25 0.02 1.87) = 98.149% kept HN CYS 50 - QD1 ILE 19 16.58 +/- 0.56 0.241% * 39.2884% (0.80 0.02 0.02) = 0.766% HN VAL 83 - QD1 ILE 19 14.64 +/- 0.71 0.461% * 16.7366% (0.34 0.02 0.02) = 0.625% HN TRP 49 - QD1 ILE 19 17.34 +/- 0.65 0.179% * 31.7406% (0.65 0.02 0.02) = 0.460% Distance limit 4.04 A violated in 19 structures by 1.73 A, eliminated. Peak unassigned. Peak 2346 (8.98, 0.74, 12.33 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 0.02: HN LYS+ 106 - QD1 ILE 19 17.95 +/- 1.10 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 3.84 A violated in 20 structures by 14.12 A, eliminated. Peak unassigned. Peak 2347 (4.18, 1.14, 19.25 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 3.57, residual support = 19.7: HA ILE 19 - QB ALA 20 3.83 +/- 0.04 99.750% * 98.6259% (0.92 3.57 19.70) = 99.999% kept HA GLU- 25 - QB ALA 20 12.34 +/- 0.18 0.090% * 0.5991% (1.00 0.02 0.02) = 0.001% HA CYS 53 - QB ALA 20 11.76 +/- 0.77 0.130% * 0.4116% (0.69 0.02 0.02) = 0.001% HA SER 82 - QB ALA 20 14.88 +/- 0.53 0.030% * 0.3634% (0.61 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.06 A, kept. Peak 2348 (2.80, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.878, support = 0.0199, residual support = 7.62: QE LYS+ 74 - QB ALA 20 5.35 +/- 0.68 83.844% * 25.4326% (0.90 0.02 8.68) = 87.712% kept QB CYS 50 - QB ALA 20 8.53 +/- 0.91 6.696% * 26.1780% (0.92 0.02 0.02) = 7.210% kept HB2 PHE 72 - QB ALA 20 8.33 +/- 0.25 6.687% * 16.0552% (0.57 0.02 0.02) = 4.416% kept HB3 ASP- 78 - QB ALA 20 9.78 +/- 0.53 2.669% * 4.9664% (0.18 0.02 0.02) = 0.545% HB3 ASN 69 - QB ALA 20 16.93 +/- 0.44 0.103% * 27.3678% (0.97 0.02 0.02) = 0.116% Distance limit 3.52 A violated in 19 structures by 1.70 A, eliminated. Peak unassigned. Peak 2349 (7.35, 1.14, 19.25 ppm): 7 chemical-shift based assignments, quality = 0.914, support = 2.12, residual support = 5.3: HD2 HIS 22 - QB ALA 20 3.41 +/- 0.55 97.113% * 71.6588% (0.92 2.14 5.35) = 99.065% kept HN THR 23 - QB ALA 20 6.58 +/- 0.17 2.507% * 26.1258% (0.53 1.37 0.02) = 0.932% QE PHE 95 - QB ALA 20 9.58 +/- 0.52 0.261% * 0.3530% (0.49 0.02 0.02) = 0.001% HD1 TRP 49 - QB ALA 20 12.30 +/- 0.77 0.057% * 0.7187% (0.99 0.02 0.02) = 0.001% HN LEU 67 - QB ALA 20 13.47 +/- 0.41 0.034% * 0.6503% (0.90 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 20 17.74 +/- 0.89 0.007% * 0.3815% (0.53 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 20 14.80 +/- 0.82 0.021% * 0.1119% (0.15 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 2350 (7.93, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.66, residual support = 15.9: HN CYS 21 - QB ALA 20 3.53 +/- 0.02 99.934% * 99.0739% (0.95 3.66 15.90) = 100.000% kept HN LYS+ 33 - QB ALA 20 13.54 +/- 0.33 0.032% * 0.3475% (0.61 0.02 0.02) = 0.000% HN ILE 89 - QB ALA 20 14.78 +/- 0.58 0.019% * 0.1768% (0.31 0.02 0.02) = 0.000% HN ILE 119 - QB ALA 20 17.44 +/- 0.55 0.007% * 0.3014% (0.53 0.02 0.02) = 0.000% HN SER 37 - QB ALA 20 17.03 +/- 0.40 0.008% * 0.1003% (0.18 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2351 (8.73, 1.14, 19.25 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 3.6, residual support = 14.8: O HN ALA 20 - QB ALA 20 2.17 +/- 0.11 99.982% * 97.8638% (0.31 3.60 14.84) = 100.000% kept HN PHE 45 - QB ALA 20 9.33 +/- 0.45 0.017% * 1.2789% (0.73 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 20 15.33 +/- 0.65 0.001% * 0.8573% (0.49 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 2352 (1.84, 3.08, 28.30 ppm): 14 chemical-shift based assignments, quality = 0.494, support = 0.02, residual support = 0.02: HB VAL 41 - HB2 CYS 21 11.57 +/- 0.59 21.479% * 9.0526% (0.65 0.02 0.02) = 34.205% kept QB LYS+ 33 - HB2 CYS 21 10.68 +/- 0.65 34.798% * 4.7734% (0.34 0.02 0.02) = 29.220% kept QB LYS+ 81 - HB2 CYS 21 11.91 +/- 0.56 18.056% * 3.1155% (0.22 0.02 0.02) = 9.896% kept HG12 ILE 103 - HB2 CYS 21 15.35 +/- 0.61 3.882% * 11.2053% (0.80 0.02 0.02) = 7.651% kept QB LYS+ 106 - HB2 CYS 21 13.88 +/- 0.43 7.083% * 2.7693% (0.20 0.02 0.02) = 3.451% kept HB3 GLN 90 - HB2 CYS 21 15.98 +/- 1.75 3.674% * 3.8908% (0.28 0.02 0.02) = 2.515% kept QB LYS+ 66 - HB2 CYS 21 16.96 +/- 0.41 2.115% * 6.2738% (0.45 0.02 0.02) = 2.334% kept HB ILE 103 - HB2 CYS 21 17.73 +/- 0.53 1.621% * 7.3624% (0.53 0.02 0.02) = 2.100% kept HB3 PRO 52 - HB2 CYS 21 19.76 +/- 0.69 0.865% * 13.7167% (0.98 0.02 0.02) = 2.086% kept HB3 ASP- 105 - HB2 CYS 21 18.18 +/- 0.41 1.384% * 6.2738% (0.45 0.02 0.02) = 1.528% kept HG2 PRO 93 - HB2 CYS 21 16.51 +/- 0.95 2.695% * 3.1155% (0.22 0.02 0.02) = 1.477% kept HG3 PRO 68 - HB2 CYS 21 19.45 +/- 0.65 0.932% * 7.9226% (0.57 0.02 0.02) = 1.299% kept HG2 ARG+ 54 - HB2 CYS 21 19.73 +/- 1.58 0.970% * 6.8115% (0.49 0.02 0.02) = 1.162% kept HG LEU 123 - HB2 CYS 21 22.10 +/- 1.01 0.445% * 13.7167% (0.98 0.02 0.02) = 1.075% kept Distance limit 3.60 A violated in 20 structures by 5.28 A, eliminated. Peak unassigned. Peak 2353 (0.57, 3.08, 28.30 ppm): 9 chemical-shift based assignments, quality = 0.799, support = 1.5, residual support = 5.22: QD1 LEU 73 - HB2 CYS 21 3.32 +/- 0.41 67.297% * 94.3053% (0.80 1.50 5.24) = 99.736% kept QD2 LEU 80 - HB2 CYS 21 4.62 +/- 0.90 17.824% * 0.6456% (0.41 0.02 0.02) = 0.181% QD1 LEU 80 - HB2 CYS 21 5.29 +/- 1.37 14.411% * 0.3496% (0.22 0.02 0.02) = 0.079% QG2 VAL 41 - HB2 CYS 21 8.39 +/- 0.38 0.279% * 0.5894% (0.38 0.02 0.02) = 0.003% QD2 LEU 98 - HB2 CYS 21 9.73 +/- 1.01 0.131% * 0.3496% (0.22 0.02 0.02) = 0.001% QD1 LEU 63 - HB2 CYS 21 12.16 +/- 0.87 0.030% * 1.2574% (0.80 0.02 0.02) = 0.001% QD2 LEU 63 - HB2 CYS 21 13.79 +/- 0.59 0.013% * 1.4496% (0.92 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 CYS 21 15.55 +/- 0.73 0.007% * 0.7040% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 CYS 21 15.88 +/- 0.68 0.006% * 0.3496% (0.22 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.04 A, kept. Peak 2354 (4.60, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 2.75, residual support = 28.8: O T HA CYS 21 - HB2 CYS 21 2.88 +/- 0.20 99.990% * 99.6850% (0.92 10.00 2.75 28.83) = 100.000% kept HA CYS 50 - HB2 CYS 21 15.19 +/- 0.77 0.006% * 0.0611% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 CYS 21 18.14 +/- 0.57 0.002% * 0.1058% (0.98 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB2 CYS 21 17.82 +/- 0.74 0.002% * 0.0825% (0.76 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB2 CYS 21 20.41 +/- 0.73 0.001% * 0.0655% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2355 (7.35, 3.08, 28.30 ppm): 7 chemical-shift based assignments, quality = 0.747, support = 2.86, residual support = 5.22: HD2 HIS 22 - HB2 CYS 21 5.14 +/- 0.49 31.342% * 72.2816% (0.92 3.40 6.08) = 55.765% kept HN THR 23 - HB2 CYS 21 4.43 +/- 0.22 68.295% * 26.3118% (0.53 2.17 4.12) = 44.233% kept QE PHE 95 - HB2 CYS 21 11.40 +/- 0.81 0.259% * 0.2241% (0.49 0.02 0.02) = 0.001% HD1 TRP 49 - HB2 CYS 21 16.40 +/- 0.67 0.027% * 0.4563% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB2 CYS 21 16.44 +/- 0.45 0.027% * 0.4129% (0.90 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 CYS 21 15.62 +/- 0.98 0.038% * 0.2422% (0.53 0.02 0.02) = 0.000% QD PHE 55 - HB2 CYS 21 19.09 +/- 0.76 0.011% * 0.0710% (0.15 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.16 A, kept. Peak 2356 (7.93, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.46, residual support = 28.8: O HN CYS 21 - HB2 CYS 21 2.38 +/- 0.27 99.982% * 99.0229% (0.95 3.46 28.83) = 100.000% kept HN LYS+ 33 - HB2 CYS 21 11.54 +/- 0.55 0.013% * 0.3666% (0.61 0.02 0.02) = 0.000% HN ILE 89 - HB2 CYS 21 13.60 +/- 0.67 0.003% * 0.1866% (0.31 0.02 0.02) = 0.000% HN SER 37 - HB2 CYS 21 16.30 +/- 0.54 0.001% * 0.1059% (0.18 0.02 0.02) = 0.000% HN ILE 119 - HB2 CYS 21 19.72 +/- 0.53 0.000% * 0.3180% (0.53 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2358 (1.84, 2.60, 28.30 ppm): 14 chemical-shift based assignments, quality = 0.312, support = 0.0195, residual support = 0.0195: QB LYS+ 33 - HB3 CYS 21 10.30 +/- 0.67 44.503% * 4.7734% (0.23 0.02 0.02) = 38.768% kept HB VAL 41 - HB3 CYS 21 12.01 +/- 0.68 17.898% * 9.0526% (0.44 0.02 0.02) = 29.570% kept QB LYS+ 81 - HB3 CYS 21 11.95 +/- 0.56 18.758% * 3.1155% (0.15 0.02 0.02) = 10.665% kept HG12 ILE 103 - HB3 CYS 21 15.91 +/- 0.59 3.233% * 11.2053% (0.55 0.02 0.02) = 6.612% kept QB LYS+ 106 - HB3 CYS 21 14.84 +/- 0.46 4.886% * 2.7693% (0.14 0.02 0.02) = 2.469% kept HB3 GLN 90 - HB3 CYS 21 16.73 +/- 1.86 2.856% * 3.8908% (0.19 0.02 0.02) = 2.028% kept HB ILE 103 - HB3 CYS 21 18.33 +/- 0.56 1.377% * 7.3624% (0.36 0.02 0.02) = 1.850% kept QB LYS+ 66 - HB3 CYS 21 17.99 +/- 0.58 1.533% * 6.2738% (0.31 0.02 0.02) = 1.755% kept HB3 PRO 52 - HB3 CYS 21 21.13 +/- 0.58 0.594% * 13.7167% (0.67 0.02 0.02) = 1.487% kept HB3 ASP- 105 - HB3 CYS 21 19.28 +/- 0.57 1.006% * 6.2738% (0.31 0.02 0.02) = 1.152% kept HG3 PRO 68 - HB3 CYS 21 20.25 +/- 0.74 0.755% * 7.9226% (0.39 0.02 0.02) = 1.092% kept HG2 PRO 93 - HB3 CYS 21 17.95 +/- 0.88 1.631% * 3.1155% (0.15 0.02 0.02) = 0.927% HG LEU 123 - HB3 CYS 21 23.33 +/- 1.13 0.331% * 13.7167% (0.67 0.02 0.02) = 0.829% HG2 ARG+ 54 - HB3 CYS 21 21.12 +/- 1.45 0.638% * 6.8115% (0.33 0.02 0.02) = 0.794% Distance limit 3.71 A violated in 20 structures by 5.27 A, eliminated. Peak unassigned. Peak 2359 (1.49, 2.60, 28.30 ppm): 8 chemical-shift based assignments, quality = 0.596, support = 2.0, residual support = 2.73: QG2 THR 26 - HB3 CYS 21 2.64 +/- 0.29 99.796% * 95.4718% (0.60 2.00 2.73) = 99.998% kept HB2 LYS+ 74 - HB3 CYS 21 7.79 +/- 0.62 0.198% * 1.0982% (0.69 0.02 8.55) = 0.002% HB3 LEU 40 - HB3 CYS 21 15.85 +/- 0.95 0.003% * 0.6231% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 CYS 21 17.17 +/- 1.21 0.002% * 0.8813% (0.55 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 CYS 21 22.21 +/- 1.67 0.000% * 0.7992% (0.50 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 CYS 21 19.87 +/- 0.98 0.001% * 0.3754% (0.23 0.02 0.02) = 0.000% HG LEU 115 - HB3 CYS 21 20.90 +/- 1.52 0.001% * 0.3754% (0.23 0.02 0.02) = 0.000% QB ALA 120 - HB3 CYS 21 21.20 +/- 0.66 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2360 (0.57, 2.60, 28.30 ppm): 9 chemical-shift based assignments, quality = 0.547, support = 1.49, residual support = 5.21: QD1 LEU 73 - HB3 CYS 21 3.67 +/- 0.40 49.890% * 94.3053% (0.55 1.50 5.24) = 99.426% kept QD2 LEU 80 - HB3 CYS 21 4.27 +/- 0.94 32.161% * 0.6456% (0.28 0.02 0.02) = 0.439% QD1 LEU 80 - HB3 CYS 21 5.04 +/- 1.14 17.507% * 0.3496% (0.15 0.02 0.02) = 0.129% QG2 VAL 41 - HB3 CYS 21 8.68 +/- 0.42 0.288% * 0.5894% (0.26 0.02 0.02) = 0.004% QD2 LEU 98 - HB3 CYS 21 10.27 +/- 1.03 0.110% * 0.3496% (0.15 0.02 0.02) = 0.001% QD1 LEU 63 - HB3 CYS 21 13.30 +/- 0.88 0.021% * 1.2574% (0.55 0.02 0.02) = 0.001% QD2 LEU 63 - HB3 CYS 21 14.85 +/- 0.67 0.010% * 1.4496% (0.63 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 CYS 21 16.81 +/- 0.88 0.006% * 0.7040% (0.31 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 CYS 21 16.51 +/- 0.67 0.006% * 0.3496% (0.15 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.10 A, kept. Peak 2361 (7.93, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.65, support = 3.37, residual support = 28.8: O HN CYS 21 - HB3 CYS 21 3.45 +/- 0.24 99.863% * 98.9950% (0.65 3.37 28.83) = 100.000% kept HN LYS+ 33 - HB3 CYS 21 11.01 +/- 0.48 0.103% * 0.3771% (0.42 0.02 0.02) = 0.000% HN ILE 89 - HB3 CYS 21 14.32 +/- 0.61 0.022% * 0.1919% (0.21 0.02 0.02) = 0.000% HN SER 37 - HB3 CYS 21 16.07 +/- 0.53 0.010% * 0.1089% (0.12 0.02 0.02) = 0.000% HN ILE 119 - HB3 CYS 21 21.09 +/- 0.78 0.002% * 0.3271% (0.36 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2362 (7.74, 2.60, 28.30 ppm): 8 chemical-shift based assignments, quality = 0.525, support = 0.75, residual support = 1.5: HN TRP 27 - HB3 CYS 21 3.94 +/- 0.17 99.619% * 88.5674% (0.52 0.75 1.50) = 99.991% kept HD1 TRP 87 - HB3 CYS 21 11.10 +/- 0.54 0.212% * 2.8538% (0.63 0.02 0.02) = 0.007% HN THR 39 - HB3 CYS 21 16.03 +/- 0.48 0.023% * 2.9244% (0.65 0.02 0.02) = 0.001% HN GLU- 36 - HB3 CYS 21 15.24 +/- 0.53 0.032% * 1.7502% (0.39 0.02 0.02) = 0.001% HN ALA 61 - HB3 CYS 21 15.10 +/- 0.60 0.034% * 1.0545% (0.23 0.02 0.02) = 0.000% HN ALA 91 - HB3 CYS 21 16.57 +/- 1.04 0.021% * 1.2709% (0.28 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 CYS 21 14.25 +/- 0.53 0.046% * 0.4184% (0.09 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 CYS 21 18.13 +/- 1.35 0.012% * 1.1603% (0.26 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.06 A, kept. Peak 2363 (7.35, 2.60, 28.30 ppm): 7 chemical-shift based assignments, quality = 0.428, support = 2.45, residual support = 4.6: HN THR 23 - HB3 CYS 21 3.35 +/- 0.43 92.101% * 20.4403% (0.36 1.90 4.12) = 75.436% kept HD2 HIS 22 - HB3 CYS 21 5.19 +/- 0.44 7.828% * 78.3092% (0.63 4.15 6.08) = 24.563% kept QE PHE 95 - HB3 CYS 21 12.84 +/- 0.64 0.039% * 0.1992% (0.33 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 CYS 21 15.20 +/- 1.09 0.018% * 0.2153% (0.36 0.02 0.02) = 0.000% HN LEU 67 - HB3 CYS 21 17.48 +/- 0.69 0.007% * 0.3671% (0.62 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 CYS 21 17.42 +/- 0.52 0.006% * 0.4057% (0.68 0.02 0.02) = 0.000% QD PHE 55 - HB3 CYS 21 20.45 +/- 0.80 0.002% * 0.0632% (0.11 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2364 (4.60, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 2.44, residual support = 28.8: O T HA CYS 21 - HB3 CYS 21 2.40 +/- 0.15 99.998% * 99.6850% (0.63 10.00 2.44 28.83) = 100.000% kept HA CYS 50 - HB3 CYS 21 16.46 +/- 0.63 0.001% * 0.0611% (0.39 1.00 0.02 0.02) = 0.000% HA LYS+ 102 - HB3 CYS 21 18.48 +/- 0.65 0.001% * 0.1058% (0.67 1.00 0.02 0.02) = 0.000% HA TRP 49 - HB3 CYS 21 18.80 +/- 0.62 0.000% * 0.0825% (0.52 1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HB3 CYS 21 21.75 +/- 0.63 0.000% * 0.0655% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2365 (7.35, 3.50, 29.58 ppm): 7 chemical-shift based assignments, quality = 0.643, support = 3.26, residual support = 30.3: O HD2 HIS 22 - HB2 HIS 22 3.79 +/- 0.18 72.803% * 45.7634% (0.74 2.49 33.31) = 69.827% kept HN THR 23 - HB2 HIS 22 4.48 +/- 0.05 27.154% * 53.0190% (0.42 5.06 23.44) = 30.173% kept HD1 TRP 49 - HB2 HIS 22 15.03 +/- 1.26 0.021% * 0.3950% (0.79 0.02 0.02) = 0.000% QE PHE 95 - HB2 HIS 22 15.61 +/- 0.90 0.016% * 0.1940% (0.39 0.02 0.02) = 0.000% HN LEU 67 - HB2 HIS 22 22.38 +/- 0.47 0.002% * 0.3574% (0.72 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 HIS 22 21.52 +/- 0.98 0.002% * 0.2097% (0.42 0.02 0.02) = 0.000% QD PHE 55 - HB2 HIS 22 21.57 +/- 1.24 0.002% * 0.0615% (0.12 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2366 (7.36, 3.24, 29.58 ppm): 6 chemical-shift based assignments, quality = 0.814, support = 3.54, residual support = 31.6: O HD2 HIS 22 - HB3 HIS 22 3.49 +/- 0.38 62.103% * 73.8212% (0.95 3.10 33.31) = 82.896% kept HN THR 23 - HB3 HIS 22 3.83 +/- 0.19 37.880% * 24.9716% (0.18 5.67 23.44) = 17.104% kept HD1 TRP 49 - HB3 HIS 22 16.43 +/- 1.22 0.007% * 0.4202% (0.84 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 HIS 22 20.60 +/- 0.98 0.002% * 0.4644% (0.92 0.02 0.02) = 0.000% QE PHE 95 - HB3 HIS 22 15.92 +/- 0.82 0.008% * 0.0776% (0.15 0.02 0.02) = 0.000% HN LEU 67 - HB3 HIS 22 21.78 +/- 0.54 0.001% * 0.2449% (0.49 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2367 (1.30, 3.24, 29.58 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 3.34, residual support = 23.4: QG2 THR 23 - HB3 HIS 22 3.51 +/- 0.26 99.879% * 96.0035% (0.34 3.34 23.44) = 99.998% kept QG2 THR 77 - HB3 HIS 22 11.34 +/- 0.89 0.113% * 1.6709% (0.99 0.02 0.02) = 0.002% QB ALA 88 - HB3 HIS 22 17.90 +/- 0.77 0.007% * 1.2242% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 HIS 22 25.27 +/- 0.36 0.001% * 0.6327% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 HIS 22 24.78 +/- 0.43 0.001% * 0.4687% (0.28 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2368 (7.03, 3.44, 70.99 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 3.2, residual support = 12.7: HN ALA 47 - HB THR 46 3.79 +/- 0.12 97.773% * 98.4513% (0.38 3.20 12.68) = 99.964% kept QD PHE 95 - HB THR 46 7.18 +/- 0.32 2.227% * 1.5487% (0.95 0.02 0.02) = 0.036% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 2369 (8.47, 3.44, 70.99 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.25, residual support = 34.5: O HN THR 46 - HB THR 46 3.03 +/- 0.25 99.497% * 97.9705% (0.87 3.25 34.52) = 99.997% kept HN LYS+ 74 - HB THR 46 7.88 +/- 0.57 0.337% * 0.6814% (0.98 0.02 0.02) = 0.002% HN MET 92 - HB THR 46 9.26 +/- 0.48 0.155% * 0.4775% (0.69 0.02 0.02) = 0.001% HN LYS+ 112 - HB THR 46 14.45 +/- 0.67 0.011% * 0.3657% (0.53 0.02 0.02) = 0.000% HN MET 11 - HB THR 46 28.40 +/- 2.95 0.000% * 0.5048% (0.73 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2370 (1.31, 3.50, 29.58 ppm): 8 chemical-shift based assignments, quality = 0.357, support = 0.0199, residual support = 0.0199: HB3 LEU 80 - HB2 HIS 22 7.56 +/- 1.42 83.545% * 4.0306% (0.20 1.00 0.02 0.02) = 61.446% kept QG2 THR 77 - HB2 HIS 22 10.38 +/- 1.09 13.980% * 12.9434% (0.64 1.00 0.02 0.02) = 33.018% kept QB ALA 88 - HB2 HIS 22 17.25 +/- 1.06 0.690% * 16.1643% (0.80 1.00 0.02 0.02) = 2.036% kept T HB2 LEU 63 - HB2 HIS 22 19.89 +/- 0.68 0.331% * 28.3087% (0.14 10.00 0.02 0.02) = 1.712% kept HB2 LEU 31 - HB2 HIS 22 16.06 +/- 0.40 1.258% * 6.0667% (0.30 1.00 0.02 0.02) = 1.392% kept HG2 LYS+ 99 - HB2 HIS 22 25.45 +/- 0.43 0.077% * 11.7377% (0.58 1.00 0.02 0.02) = 0.165% HG2 LYS+ 38 - HB2 HIS 22 26.33 +/- 0.30 0.064% * 13.5016% (0.67 1.00 0.02 0.02) = 0.158% HG2 LYS+ 111 - HB2 HIS 22 26.61 +/- 1.34 0.055% * 7.2470% (0.36 1.00 0.02 0.02) = 0.073% Distance limit 3.85 A violated in 19 structures by 3.47 A, eliminated. Peak unassigned. Peak 2372 (7.93, 4.63, 51.23 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 2.86, residual support = 15.9: O HN CYS 21 - HA ALA 20 2.21 +/- 0.01 99.997% * 98.8188% (0.95 2.86 15.90) = 100.000% kept HN LYS+ 33 - HA ALA 20 14.49 +/- 0.39 0.001% * 0.4432% (0.61 0.02 0.02) = 0.000% HN ILE 89 - HA ALA 20 15.95 +/- 0.56 0.001% * 0.2256% (0.31 0.02 0.02) = 0.000% HN ILE 119 - HA ALA 20 19.14 +/- 0.61 0.000% * 0.3845% (0.53 0.02 0.02) = 0.000% HN SER 37 - HA ALA 20 18.62 +/- 0.46 0.000% * 0.1280% (0.18 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 2373 (5.03, 4.63, 51.23 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.02, residual support = 0.02: HA ASP- 76 - HA ALA 20 7.83 +/- 0.38 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 3.13 A violated in 20 structures by 4.70 A, eliminated. Peak unassigned. Peak 2374 (2.40, 4.68, 56.96 ppm): 5 chemical-shift based assignments, quality = 0.572, support = 0.0199, residual support = 0.0199: QG GLU- 79 - HA HIS 22 3.66 +/- 0.72 99.519% * 18.5628% (0.57 0.02 0.02) = 99.619% kept HB3 PHE 45 - HA HIS 22 10.11 +/- 0.91 0.442% * 13.7211% (0.42 0.02 0.02) = 0.327% QG GLN 32 - HA HIS 22 15.89 +/- 1.03 0.027% * 27.4474% (0.85 0.02 0.02) = 0.039% HB VAL 107 - HA HIS 22 19.22 +/- 0.92 0.008% * 26.5475% (0.82 0.02 0.02) = 0.011% QE LYS+ 112 - HA HIS 22 20.59 +/- 0.64 0.005% * 13.7211% (0.42 0.02 0.02) = 0.004% Distance limit 3.23 A violated in 10 structures by 0.59 A, eliminated. Peak unassigned. Peak 2375 (1.67, 4.68, 56.96 ppm): 12 chemical-shift based assignments, quality = 0.365, support = 0.0198, residual support = 0.0198: T HB2 LEU 73 - HA HIS 22 8.32 +/- 0.72 40.802% * 28.4146% (0.26 10.00 0.02 0.02) = 75.563% kept HB VAL 83 - HA HIS 22 8.35 +/- 0.82 40.391% * 8.1833% (0.76 1.00 0.02 0.02) = 21.542% kept HD2 LYS+ 74 - HA HIS 22 9.79 +/- 0.83 16.327% * 1.7898% (0.17 1.00 0.02 0.02) = 1.905% kept HG3 PRO 93 - HA HIS 22 16.59 +/- 0.99 0.690% * 8.5362% (0.79 1.00 0.02 0.02) = 0.384% HB3 MET 92 - HA HIS 22 16.72 +/- 1.75 0.791% * 4.2014% (0.39 1.00 0.02 0.02) = 0.217% QD LYS+ 65 - HA HIS 22 18.40 +/- 1.04 0.391% * 7.4210% (0.69 1.00 0.02 0.02) = 0.189% QD LYS+ 102 - HA HIS 22 22.57 +/- 1.53 0.105% * 9.8627% (0.91 1.00 0.02 0.02) = 0.067% QD LYS+ 38 - HA HIS 22 23.71 +/- 0.50 0.078% * 9.4340% (0.87 1.00 0.02 0.02) = 0.048% QD LYS+ 106 - HA HIS 22 18.96 +/- 1.22 0.302% * 1.5768% (0.15 1.00 0.02 0.02) = 0.031% HB2 LYS+ 121 - HA HIS 22 25.33 +/- 0.88 0.051% * 7.0200% (0.65 1.00 0.02 0.02) = 0.024% HB2 LEU 123 - HA HIS 22 27.78 +/- 0.80 0.031% * 8.1833% (0.76 1.00 0.02 0.02) = 0.016% HD2 LYS+ 111 - HA HIS 22 26.47 +/- 0.93 0.040% * 5.3768% (0.50 1.00 0.02 0.02) = 0.014% Distance limit 3.39 A violated in 20 structures by 3.77 A, eliminated. Peak unassigned. Peak 2376 (8.91, 4.68, 56.96 ppm): 2 chemical-shift based assignments, quality = 0.385, support = 0.0198, residual support = 0.0198: HN ILE 19 - HA HIS 22 10.81 +/- 0.24 97.973% * 67.5049% (0.39 0.02 0.02) = 99.014% kept HN LEU 40 - HA HIS 22 20.66 +/- 0.56 2.027% * 32.4951% (0.19 0.02 0.02) = 0.986% Distance limit 3.52 A violated in 20 structures by 7.28 A, eliminated. Peak unassigned. Peak 2377 (0.51, 4.68, 56.96 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2378 (9.20, 4.83, 58.62 ppm): 1 chemical-shift based assignment, quality = 0.641, support = 4.42, residual support = 17.3: O HN VAL 24 - HA THR 23 2.25 +/- 0.06 100.000% *100.0000% (0.64 4.42 17.33) = 100.000% kept Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2379 (9.23, 4.81, 31.51 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2380 (7.35, 1.28, 21.81 ppm): 24 chemical-shift based assignments, quality = 0.727, support = 4.75, residual support = 19.0: HN THR 23 - QG2 THR 23 3.31 +/- 0.44 94.587% * 62.8526% (0.73 4.79 18.91) = 98.138% kept HD2 HIS 22 - QG2 THR 23 5.94 +/- 0.45 3.189% * 35.3318% (0.76 2.56 23.44) = 1.860% kept HN LEU 67 - QG2 THR 39 8.13 +/- 0.39 0.533% * 0.0797% (0.22 0.02 0.02) = 0.001% HE3 TRP 27 - QG2 THR 23 8.75 +/- 0.67 0.297% * 0.0804% (0.22 0.02 1.97) = 0.000% HD1 TRP 49 - QB ALA 91 8.57 +/- 0.92 0.434% * 0.0341% (0.09 0.02 0.02) = 0.000% QE PHE 95 - QB ALA 91 9.57 +/- 1.16 0.327% * 0.0261% (0.07 0.02 0.02) = 0.000% HD21 ASN 35 - QG2 THR 39 9.76 +/- 0.66 0.175% * 0.0274% (0.08 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 23 15.84 +/- 0.69 0.010% * 0.3240% (0.90 0.02 0.02) = 0.000% HE3 TRP 27 - QG2 THR 39 9.98 +/- 0.50 0.160% * 0.0179% (0.05 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 23 15.26 +/- 0.57 0.011% * 0.2482% (0.69 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 39 12.78 +/- 0.41 0.035% * 0.0553% (0.15 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 91 10.77 +/- 1.44 0.163% * 0.0106% (0.03 0.02 0.02) = 0.000% HD21 ASN 35 - QG2 THR 23 15.89 +/- 1.08 0.009% * 0.1232% (0.34 0.02 0.02) = 0.000% HN THR 23 - QG2 THR 39 15.06 +/- 0.43 0.013% * 0.0584% (0.16 0.02 0.02) = 0.000% HD2 HIS 22 - QG2 THR 39 15.36 +/- 0.68 0.012% * 0.0615% (0.17 0.02 0.02) = 0.000% HN LEU 67 - QG2 THR 23 20.22 +/- 0.84 0.002% * 0.3581% (0.99 0.02 0.02) = 0.000% HD2 HIS 22 - QB ALA 91 15.79 +/- 1.71 0.012% * 0.0290% (0.08 0.02 0.02) = 0.000% HN THR 23 - QB ALA 91 16.08 +/- 0.70 0.009% * 0.0276% (0.08 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 23 20.78 +/- 0.73 0.002% * 0.1005% (0.28 0.02 0.02) = 0.000% HE3 TRP 27 - QB ALA 91 15.48 +/- 0.53 0.011% * 0.0085% (0.02 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 91 20.75 +/- 1.10 0.002% * 0.0376% (0.10 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 39 18.90 +/- 0.68 0.003% * 0.0224% (0.06 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 39 23.35 +/- 0.57 0.001% * 0.0721% (0.20 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 91 22.25 +/- 0.87 0.001% * 0.0130% (0.04 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 2381 (2.46, 3.81, 65.84 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 1.74, residual support = 10.7: HB3 ASP- 86 - HA VAL 83 2.87 +/- 0.79 99.861% * 91.0567% (0.34 1.74 10.73) = 99.996% kept HG3 MET 96 - HA VAL 83 10.12 +/- 0.68 0.119% * 3.0733% (1.00 0.02 0.02) = 0.004% HG2 GLU- 29 - HA VAL 83 13.97 +/- 0.57 0.018% * 0.6842% (0.22 0.02 0.02) = 0.000% HG2 GLU- 36 - HA VAL 83 20.84 +/- 0.76 0.002% * 2.8370% (0.92 0.02 0.02) = 0.000% HB3 ASP- 62 - HA VAL 83 23.78 +/- 0.58 0.001% * 2.3487% (0.76 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2382 (2.93, 3.81, 65.84 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 2.25, residual support = 10.7: T HB2 ASP- 86 - HA VAL 83 2.58 +/- 0.40 99.943% * 99.6258% (0.98 10.00 2.25 10.73) = 100.000% kept HB2 ASN 28 - HA VAL 83 9.95 +/- 0.40 0.045% * 0.0912% (0.90 1.00 0.02 0.93) = 0.000% HB2 ASP- 78 - HA VAL 83 13.20 +/- 0.27 0.008% * 0.0283% (0.28 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - HA VAL 83 16.39 +/- 0.99 0.002% * 0.0738% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HA VAL 83 16.89 +/- 1.55 0.002% * 0.0814% (0.80 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HA VAL 83 22.95 +/- 1.15 0.000% * 0.0996% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2383 (6.61, 3.81, 65.84 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 4.74, residual support = 86.7: O HN VAL 83 - HA VAL 83 2.78 +/- 0.02 99.997% * 98.9853% (0.57 4.74 86.70) = 100.000% kept HN CYS 50 - HA VAL 83 18.01 +/- 0.42 0.001% * 0.7116% (0.97 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 83 18.03 +/- 0.53 0.001% * 0.3031% (0.41 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2384 (8.31, 3.81, 65.84 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 2.25, residual support = 10.7: HN ASP- 86 - HA VAL 83 3.16 +/- 0.16 99.892% * 97.0740% (0.95 2.25 10.73) = 99.999% kept HN GLN 30 - HA VAL 83 11.82 +/- 0.53 0.040% * 0.8941% (0.98 0.02 0.02) = 0.000% HN GLU- 29 - HA VAL 83 11.05 +/- 0.40 0.059% * 0.5164% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HA VAL 83 15.46 +/- 0.35 0.008% * 0.4090% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HA VAL 83 19.90 +/- 1.92 0.002% * 0.4799% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HA VAL 83 24.81 +/- 1.76 0.001% * 0.6266% (0.69 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2385 (7.74, 3.81, 65.84 ppm): 8 chemical-shift based assignments, quality = 0.722, support = 0.0199, residual support = 10.5: HD1 TRP 87 - HA VAL 83 4.37 +/- 0.15 95.194% * 16.2579% (0.73 0.02 10.60) = 96.859% kept HN TRP 27 - HA VAL 83 9.14 +/- 0.36 1.171% * 21.1793% (0.95 0.02 5.33) = 1.553% kept HE3 TRP 87 - HA VAL 83 7.69 +/- 0.30 3.232% * 6.2250% (0.28 0.02 10.60) = 1.259% kept HN ALA 91 - HA VAL 83 11.43 +/- 0.60 0.316% * 14.4837% (0.65 0.02 0.02) = 0.287% HN THR 39 - HA VAL 83 19.52 +/- 0.47 0.012% * 17.1105% (0.76 0.02 0.02) = 0.013% HN LYS+ 102 - HA VAL 83 15.83 +/- 0.84 0.045% * 4.4308% (0.20 0.02 0.02) = 0.013% HN ALA 61 - HA VAL 83 19.87 +/- 0.61 0.011% * 12.6757% (0.57 0.02 0.02) = 0.009% HN GLU- 36 - HA VAL 83 18.40 +/- 0.52 0.017% * 7.6371% (0.34 0.02 0.02) = 0.008% Distance limit 3.68 A violated in 13 structures by 0.66 A, eliminated. Peak unassigned. Peak 2386 (0.57, 3.77, 66.14 ppm): 9 chemical-shift based assignments, quality = 0.4, support = 2.43, residual support = 11.6: QD2 LEU 80 - HA VAL 24 2.50 +/- 0.48 82.394% * 72.9821% (0.41 2.49 11.61) = 94.204% kept QD1 LEU 80 - HA VAL 24 3.55 +/- 0.72 17.096% * 21.6120% (0.22 1.36 11.61) = 5.788% kept QD1 LEU 73 - HA VAL 24 6.61 +/- 0.45 0.429% * 1.1411% (0.80 0.02 0.02) = 0.008% QG2 VAL 41 - HA VAL 24 9.39 +/- 0.41 0.047% * 0.5348% (0.38 0.02 0.02) = 0.000% QD2 LEU 98 - HA VAL 24 10.35 +/- 1.07 0.029% * 0.3173% (0.22 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 24 15.86 +/- 0.98 0.002% * 1.1411% (0.80 0.02 0.02) = 0.000% QD2 LEU 63 - HA VAL 24 17.51 +/- 0.65 0.001% * 1.3155% (0.92 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 24 17.32 +/- 0.80 0.001% * 0.3173% (0.22 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 24 19.07 +/- 0.65 0.001% * 0.6389% (0.45 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.02 A, kept. Peak 2387 (2.11, 3.77, 66.14 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 63.6: O T HB VAL 24 - HA VAL 24 2.79 +/- 0.29 99.953% * 98.9275% (1.00 10.00 3.97 63.60) = 100.000% kept QB GLN 32 - HA VAL 24 10.36 +/- 0.30 0.044% * 0.0981% (0.99 1.00 0.02 0.02) = 0.000% T HB2 PRO 68 - HA VAL 24 23.51 +/- 0.99 0.000% * 0.8581% (0.87 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA VAL 24 19.30 +/- 0.71 0.001% * 0.0858% (0.87 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - HA VAL 24 20.28 +/- 0.86 0.001% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - HA VAL 24 23.92 +/- 0.61 0.000% * 0.0153% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2388 (2.99, 3.77, 66.14 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.0, residual support = 25.6: T HB3 TRP 27 - HA VAL 24 3.38 +/- 0.14 99.974% * 99.7179% (1.00 10.00 3.00 25.61) = 100.000% kept HB2 PHE 97 - HA VAL 24 17.64 +/- 0.41 0.005% * 0.0991% (0.99 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA VAL 24 16.86 +/- 1.22 0.007% * 0.0647% (0.65 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HA VAL 24 16.53 +/- 0.55 0.008% * 0.0448% (0.45 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HA VAL 24 18.73 +/- 0.36 0.004% * 0.0486% (0.49 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA VAL 24 20.63 +/- 0.50 0.002% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.04 A, kept. Peak 2389 (9.22, 3.77, 66.14 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.04, residual support = 63.6: O HN VAL 24 - HA VAL 24 2.80 +/- 0.04 100.000% *100.0000% (0.97 4.04 63.60) = 100.000% kept Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2390 (8.79, 3.77, 66.14 ppm): 3 chemical-shift based assignments, quality = 0.832, support = 5.52, residual support = 32.7: O HN GLU- 25 - HA VAL 24 3.61 +/- 0.02 63.157% * 65.8656% (0.92 5.64 38.70) = 76.962% kept HN ASN 28 - HA VAL 24 3.95 +/- 0.12 36.737% * 33.8952% (0.53 5.10 12.53) = 23.038% kept HN ASP- 44 - HA VAL 24 10.57 +/- 0.56 0.106% * 0.2392% (0.95 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2391 (7.75, 3.77, 66.14 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 3.11, residual support = 25.6: HN TRP 27 - HA VAL 24 3.20 +/- 0.08 99.784% * 94.7887% (0.45 3.11 25.61) = 99.997% kept HD1 TRP 87 - HA VAL 24 9.11 +/- 0.39 0.192% * 1.3464% (0.99 0.02 0.02) = 0.003% HN GLU- 36 - HA VAL 24 16.02 +/- 0.16 0.006% * 1.1784% (0.87 0.02 0.02) = 0.000% HN THR 39 - HA VAL 24 17.79 +/- 0.32 0.003% * 1.3316% (0.98 0.02 0.02) = 0.000% HN LYS+ 102 - HA VAL 24 17.66 +/- 1.21 0.004% * 0.9331% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HA VAL 24 15.61 +/- 0.97 0.008% * 0.2379% (0.18 0.02 0.02) = 0.000% HN ALA 61 - HA VAL 24 19.14 +/- 0.38 0.002% * 0.1838% (0.14 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2392 (1.11, 2.11, 32.16 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 3.39, residual support = 63.6: O T QG1 VAL 24 - HB VAL 24 2.11 +/- 0.02 99.989% * 98.9402% (0.98 10.00 3.39 63.60) = 100.000% kept HB3 LEU 31 - HB VAL 24 12.02 +/- 0.40 0.003% * 0.0571% (0.57 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 12.99 +/- 1.25 0.002% * 0.0314% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 11.49 +/- 0.34 0.004% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 21.87 +/- 0.97 0.000% * 0.5853% (0.58 10.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 16.05 +/- 1.16 0.001% * 0.0434% (0.43 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 19.14 +/- 0.75 0.000% * 0.0733% (0.73 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 18.25 +/- 0.66 0.000% * 0.0338% (0.33 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 21.13 +/- 1.64 0.000% * 0.0597% (0.59 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 15.43 +/- 1.63 0.001% * 0.0081% (0.08 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 23.93 +/- 1.08 0.000% * 0.0531% (0.53 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 29.40 +/- 0.96 0.000% * 0.1009% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 2393 (1.07, 2.11, 32.16 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 3.46, residual support = 63.6: O QG2 VAL 24 - HB VAL 24 2.13 +/- 0.01 99.993% * 97.9930% (1.00 3.46 63.60) = 100.000% kept HG LEU 63 - HB2 PRO 68 11.45 +/- 1.19 0.006% * 0.3293% (0.58 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 16.05 +/- 1.16 0.001% * 0.0748% (0.13 0.02 0.02) = 0.000% HG LEU 63 - HB VAL 24 23.11 +/- 1.07 0.000% * 0.5566% (0.98 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 PRO 68 21.19 +/- 0.66 0.000% * 0.3352% (0.59 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 19.14 +/- 0.75 0.000% * 0.1264% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 PRO 68 22.34 +/- 1.74 0.000% * 0.2173% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 24 28.02 +/- 1.22 0.000% * 0.3674% (0.65 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2394 (0.60, 2.11, 32.16 ppm): 14 chemical-shift based assignments, quality = 0.828, support = 2.0, residual support = 7.3: QD2 LEU 80 - HB VAL 24 3.55 +/- 0.89 44.545% * 62.3007% (0.80 2.49 11.61) = 59.544% kept QG1 VAL 83 - HB VAL 24 3.58 +/- 1.00 54.970% * 34.2989% (0.87 1.27 0.96) = 40.453% kept QD1 LEU 73 - HB VAL 24 8.85 +/- 0.52 0.227% * 0.2568% (0.41 0.02 0.02) = 0.001% QD1 LEU 63 - HB2 PRO 68 10.48 +/- 0.93 0.114% * 0.1519% (0.24 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 PRO 68 13.01 +/- 1.68 0.038% * 0.3565% (0.57 0.02 0.02) = 0.000% QG2 ILE 89 - HB VAL 24 10.96 +/- 0.90 0.052% * 0.1557% (0.25 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 PRO 68 12.97 +/- 0.89 0.029% * 0.1519% (0.24 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 PRO 68 14.88 +/- 1.28 0.013% * 0.2823% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 24 19.02 +/- 0.93 0.002% * 0.6027% (0.97 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 24 17.87 +/- 1.18 0.003% * 0.2568% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 PRO 68 19.91 +/- 1.11 0.002% * 0.2958% (0.47 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 24 20.85 +/- 0.68 0.001% * 0.4773% (0.76 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 PRO 68 20.27 +/- 0.91 0.002% * 0.3205% (0.51 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 PRO 68 20.24 +/- 0.61 0.002% * 0.0921% (0.15 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2395 (3.77, 2.11, 32.16 ppm): 6 chemical-shift based assignments, quality = 0.893, support = 3.95, residual support = 63.3: O T HA VAL 24 - HB VAL 24 2.79 +/- 0.29 86.795% * 96.2198% (0.90 10.00 3.97 63.60) = 99.522% kept O HD2 PRO 68 - HB2 PRO 68 3.88 +/- 0.11 13.199% * 3.0391% (0.10 1.00 5.47 35.10) = 0.478% HA LYS+ 38 - HB2 PRO 68 14.95 +/- 1.12 0.004% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 23.51 +/- 0.99 0.000% * 0.5692% (0.53 10.00 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 20.74 +/- 0.43 0.001% * 0.0962% (0.90 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 25.80 +/- 1.32 0.000% * 0.0188% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2396 (2.10, 1.10, 23.10 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.39, residual support = 63.6: O T HB VAL 24 - QG1 VAL 24 2.11 +/- 0.02 99.990% * 98.6521% (0.92 10.00 3.39 63.60) = 100.000% kept QB GLN 32 - QG1 VAL 24 10.14 +/- 0.51 0.009% * 0.1031% (0.97 1.00 0.02 0.02) = 0.000% T HB2 PRO 68 - QG1 VAL 24 21.87 +/- 0.97 0.000% * 1.0592% (0.99 10.00 0.02 0.02) = 0.000% HG3 GLU- 100 - QG1 VAL 24 17.83 +/- 0.83 0.000% * 0.0691% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 52 - QG1 VAL 24 17.28 +/- 1.41 0.000% * 0.0330% (0.31 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - QG1 VAL 24 17.53 +/- 1.09 0.000% * 0.0266% (0.25 1.00 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 24 22.64 +/- 4.14 0.000% * 0.0238% (0.22 1.00 0.02 0.02) = 0.000% HG2 PRO 58 - QG1 VAL 24 21.41 +/- 1.14 0.000% * 0.0330% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 2397 (8.80, 2.11, 32.16 ppm): 8 chemical-shift based assignments, quality = 0.492, support = 5.81, residual support = 36.8: HN GLU- 25 - HB VAL 24 3.16 +/- 0.64 71.269% * 52.4255% (0.53 5.87 38.70) = 86.363% kept O HN ASN 69 - HB2 PRO 68 4.01 +/- 0.52 26.450% * 20.0235% (0.20 5.85 25.88) = 12.242% kept HN ASN 28 - HB VAL 24 5.70 +/- 0.25 2.249% * 26.8383% (0.92 1.71 12.53) = 1.395% kept HN ASP- 44 - HB VAL 24 12.93 +/- 0.98 0.026% * 0.1922% (0.57 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 16.42 +/- 0.66 0.004% * 0.1137% (0.33 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 21.63 +/- 0.91 0.001% * 0.1854% (0.55 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 24.12 +/- 0.67 0.000% * 0.1158% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 25.38 +/- 1.18 0.000% * 0.1057% (0.31 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.05 A, kept. Peak 2398 (9.23, 2.11, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 4.37, residual support = 63.6: O HN VAL 24 - HB VAL 24 2.38 +/- 0.21 100.000% * 99.7303% (0.38 4.37 63.60) = 100.000% kept HN VAL 24 - HB2 PRO 68 25.49 +/- 1.20 0.000% * 0.2697% (0.22 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 2399 (9.23, 1.10, 23.10 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 3.79, residual support = 63.6: HN VAL 24 - QG1 VAL 24 2.23 +/- 0.39 100.000% *100.0000% (0.73 3.79 63.60) = 100.000% kept Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2400 (8.80, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.15, residual support = 126.9: O HN GLU- 25 - HB2 GLU- 25 2.51 +/- 0.46 98.692% * 98.5371% (0.41 6.15 126.95) = 99.990% kept HN ASN 28 - HB2 GLU- 25 5.67 +/- 0.13 1.305% * 0.7640% (0.98 0.02 4.05) = 0.010% HN ASP- 44 - HB2 GLU- 25 15.33 +/- 0.49 0.003% * 0.3494% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB2 GLU- 25 23.82 +/- 0.65 0.000% * 0.3494% (0.45 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2401 (8.80, 2.01, 28.95 ppm): 4 chemical-shift based assignments, quality = 0.424, support = 5.9, residual support = 124.2: O HN GLU- 25 - HB3 GLU- 25 2.87 +/- 0.68 96.554% * 60.7129% (0.41 6.00 126.95) = 97.772% kept HN ASN 28 - HB3 GLU- 25 5.63 +/- 0.19 3.439% * 38.8454% (0.98 1.61 4.05) = 2.228% kept HN ASP- 44 - HB3 GLU- 25 15.66 +/- 0.47 0.007% * 0.2209% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB3 GLU- 25 23.87 +/- 0.77 0.001% * 0.2209% (0.45 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.01 A, kept. Peak 2402 (8.14, 2.01, 28.95 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 5.26, residual support = 28.1: HN THR 26 - HB3 GLU- 25 3.13 +/- 0.18 99.997% * 98.7460% (0.34 5.26 28.13) = 100.000% kept HN LEU 71 - HB3 GLU- 25 18.48 +/- 0.69 0.002% * 0.8410% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HB3 GLU- 25 31.45 +/- 0.44 0.000% * 0.4130% (0.38 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2403 (8.06, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.259, support = 2.0, residual support = 2.0: HN SER 85 - HA SER 82 3.38 +/- 0.13 98.742% * 88.7687% (0.26 2.00 2.00) = 99.979% kept HN GLN 32 - HA GLU- 25 8.55 +/- 0.21 0.388% * 3.4222% (1.00 0.02 0.02) = 0.015% HN LEU 80 - HA SER 82 7.89 +/- 0.25 0.656% * 0.3422% (0.10 0.02 0.13) = 0.003% HN LEU 80 - HA GLU- 25 10.21 +/- 0.52 0.139% * 1.0563% (0.31 0.02 0.02) = 0.002% HN SER 85 - HA GLU- 25 13.55 +/- 0.46 0.025% * 2.7403% (0.80 0.02 0.02) = 0.001% HN ALA 34 - HA GLU- 25 12.53 +/- 0.23 0.039% * 1.4069% (0.41 0.02 0.02) = 0.001% HN GLN 32 - HA SER 82 17.34 +/- 0.66 0.006% * 1.1086% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HA SER 82 20.16 +/- 0.63 0.002% * 0.4558% (0.13 0.02 0.02) = 0.000% HN CYS 53 - HA SER 82 19.85 +/- 0.59 0.002% * 0.1710% (0.05 0.02 0.02) = 0.000% HN CYS 53 - HA GLU- 25 24.74 +/- 0.56 0.001% * 0.5280% (0.15 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.01 A, kept. Peak 2404 (8.80, 4.18, 61.45 ppm): 8 chemical-shift based assignments, quality = 0.51, support = 5.46, residual support = 105.6: O HN GLU- 25 - HA GLU- 25 2.72 +/- 0.01 84.565% * 46.1263% (0.41 6.00 126.95) = 82.637% kept HN ASN 28 - HA GLU- 25 3.61 +/- 0.05 15.388% * 53.2607% (0.98 2.90 4.05) = 17.363% kept HN ASN 28 - HA SER 82 11.89 +/- 0.71 0.013% * 0.1188% (0.32 0.02 0.02) = 0.000% HN GLU- 25 - HA SER 82 10.64 +/- 0.70 0.026% * 0.0498% (0.13 0.02 0.02) = 0.000% HN ASP- 44 - HA GLU- 25 14.39 +/- 0.49 0.004% * 0.1678% (0.45 0.02 0.02) = 0.000% HN ASP- 44 - HA SER 82 14.62 +/- 0.40 0.004% * 0.0544% (0.15 0.02 0.02) = 0.000% HN ASN 69 - HA GLU- 25 22.81 +/- 0.50 0.000% * 0.1678% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HA SER 82 27.77 +/- 0.62 0.000% * 0.0544% (0.15 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 2405 (7.59, 4.18, 61.45 ppm): 14 chemical-shift based assignments, quality = 0.354, support = 3.13, residual support = 5.76: HN ALA 84 - HA SER 82 4.06 +/- 0.09 61.051% * 46.7492% (0.20 4.21 6.84) = 61.501% kept HD21 ASN 28 - HA GLU- 25 4.40 +/- 0.05 37.530% * 47.5945% (0.61 1.39 4.05) = 38.490% kept HZ2 TRP 87 - HA GLU- 25 10.35 +/- 0.52 0.237% * 0.4642% (0.41 0.02 0.02) = 0.002% HD21 ASN 28 - HA SER 82 9.45 +/- 0.67 0.428% * 0.2218% (0.20 0.02 0.02) = 0.002% HE21 GLN 32 - HA GLU- 25 10.40 +/- 1.54 0.373% * 0.2514% (0.22 0.02 0.02) = 0.002% HN ALA 84 - HA GLU- 25 11.80 +/- 0.36 0.104% * 0.6848% (0.61 0.02 0.02) = 0.002% HZ2 TRP 87 - HA SER 82 10.10 +/- 0.27 0.263% * 0.1504% (0.13 0.02 0.02) = 0.001% HN LEU 63 - HA GLU- 25 23.82 +/- 0.34 0.002% * 1.1191% (0.99 0.02 0.02) = 0.000% HN ILE 56 - HA GLU- 25 26.10 +/- 0.78 0.001% * 1.0681% (0.95 0.02 0.02) = 0.000% HN ILE 56 - HA SER 82 22.29 +/- 0.68 0.002% * 0.3460% (0.31 0.02 0.02) = 0.000% HN LYS+ 111 - HA SER 82 21.45 +/- 0.71 0.003% * 0.2218% (0.20 0.02 0.02) = 0.000% HN LYS+ 111 - HA GLU- 25 26.79 +/- 0.50 0.001% * 0.6848% (0.61 0.02 0.02) = 0.000% HN LEU 63 - HA SER 82 24.80 +/- 0.37 0.001% * 0.3625% (0.32 0.02 0.02) = 0.000% HE21 GLN 32 - HA SER 82 20.57 +/- 1.87 0.004% * 0.0814% (0.07 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.01 A, kept. Peak 2406 (2.92, 4.18, 61.45 ppm): 16 chemical-shift based assignments, quality = 0.991, support = 1.21, residual support = 4.05: HB2 ASN 28 - HA GLU- 25 3.55 +/- 0.12 95.615% * 91.5082% (0.99 1.21 4.05) = 99.980% kept HB2 ASP- 86 - HA SER 82 6.17 +/- 0.47 3.976% * 0.3588% (0.24 0.02 0.02) = 0.016% QE LYS+ 33 - HA GLU- 25 12.64 +/- 2.04 0.083% * 1.5221% (1.00 0.02 0.02) = 0.001% HB2 ASP- 86 - HA GLU- 25 11.68 +/- 0.40 0.079% * 1.1077% (0.73 0.02 0.02) = 0.001% HB2 ASP- 78 - HA SER 82 12.04 +/- 0.31 0.065% * 0.2997% (0.20 0.02 0.02) = 0.000% HB2 ASN 35 - HA GLU- 25 13.45 +/- 0.67 0.034% * 0.5725% (0.38 0.02 0.02) = 0.000% HB2 ASN 28 - HA SER 82 13.21 +/- 0.71 0.038% * 0.4898% (0.32 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 25 16.49 +/- 0.57 0.010% * 0.9252% (0.61 0.02 0.02) = 0.000% HB2 ASP- 76 - HA GLU- 25 14.01 +/- 0.48 0.026% * 0.3019% (0.20 0.02 0.02) = 0.000% HB2 ASP- 76 - HA SER 82 12.03 +/- 0.36 0.065% * 0.0978% (0.06 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 25 23.37 +/- 1.21 0.001% * 1.4082% (0.92 0.02 0.02) = 0.000% QE LYS+ 33 - HA SER 82 20.64 +/- 1.80 0.003% * 0.4931% (0.32 0.02 0.02) = 0.000% HB2 ASN 35 - HA SER 82 20.77 +/- 1.08 0.003% * 0.1855% (0.12 0.02 0.02) = 0.000% QE LYS+ 65 - HA SER 82 25.90 +/- 1.09 0.001% * 0.4562% (0.30 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 25 22.81 +/- 0.72 0.001% * 0.2065% (0.14 0.02 0.02) = 0.000% HB2 ASN 69 - HA SER 82 28.55 +/- 0.76 0.000% * 0.0669% (0.04 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.07 A, kept. Peak 2407 (1.36, 4.18, 61.45 ppm): 32 chemical-shift based assignments, quality = 0.314, support = 0.0196, residual support = 6.24: QB ALA 84 - HA SER 82 4.49 +/- 0.07 90.103% * 2.6264% (0.32 0.02 6.84) = 91.192% kept HB3 LEU 80 - HA SER 82 7.29 +/- 0.42 5.228% * 1.2898% (0.16 0.02 0.13) = 2.599% kept HB2 LEU 31 - HA GLU- 25 8.37 +/- 0.33 2.216% * 2.7903% (0.34 0.02 0.02) = 2.383% kept HB3 LEU 80 - HA GLU- 25 9.52 +/- 0.74 1.189% * 3.9817% (0.49 0.02 0.02) = 1.824% kept QB ALA 84 - HA GLU- 25 11.83 +/- 0.32 0.277% * 8.1077% (0.99 0.02 0.02) = 0.866% HB3 LEU 73 - HA GLU- 25 11.68 +/- 0.43 0.300% * 3.3630% (0.41 0.02 0.02) = 0.389% HG3 LYS+ 33 - HA GLU- 25 13.24 +/- 1.93 0.231% * 2.2744% (0.28 0.02 0.02) = 0.202% HG LEU 98 - HA GLU- 25 15.29 +/- 0.71 0.061% * 7.7381% (0.95 0.02 0.02) = 0.181% HB3 ASP- 44 - HA GLU- 25 17.11 +/- 1.02 0.032% * 5.9400% (0.73 0.02 0.02) = 0.073% HG LEU 98 - HA SER 82 15.74 +/- 0.76 0.051% * 2.5067% (0.31 0.02 0.02) = 0.049% HB VAL 42 - HA GLU- 25 16.85 +/- 0.49 0.033% * 2.7903% (0.34 0.02 0.02) = 0.036% HB3 ASP- 44 - HA SER 82 16.39 +/- 0.49 0.039% * 1.9242% (0.24 0.02 0.02) = 0.029% HB3 PRO 93 - HA SER 82 17.62 +/- 0.52 0.025% * 2.6440% (0.32 0.02 0.02) = 0.026% HB2 LEU 31 - HA SER 82 15.31 +/- 0.64 0.060% * 0.9039% (0.11 0.02 0.02) = 0.021% HB3 PRO 93 - HA GLU- 25 22.29 +/- 0.87 0.006% * 8.1620% (1.00 0.02 0.02) = 0.020% HB3 LEU 73 - HA SER 82 16.13 +/- 0.57 0.043% * 1.0894% (0.13 0.02 0.02) = 0.018% HG3 LYS+ 106 - HA GLU- 25 21.05 +/- 0.40 0.009% * 5.2918% (0.65 0.02 0.02) = 0.017% HG3 LYS+ 106 - HA SER 82 17.59 +/- 0.60 0.026% * 1.7142% (0.21 0.02 0.02) = 0.017% HG3 LYS+ 102 - HA GLU- 25 20.29 +/- 1.22 0.012% * 3.6674% (0.45 0.02 0.02) = 0.017% HB2 LEU 63 - HA GLU- 25 22.15 +/- 0.58 0.006% * 4.9615% (0.61 0.02 0.02) = 0.012% QB ALA 124 - HA GLU- 25 26.83 +/- 1.17 0.002% * 7.0957% (0.87 0.02 0.02) = 0.006% HB VAL 42 - HA SER 82 19.26 +/- 0.42 0.015% * 0.9039% (0.11 0.02 0.02) = 0.005% HG3 LYS+ 102 - HA SER 82 20.97 +/- 0.94 0.009% * 1.1880% (0.15 0.02 0.02) = 0.004% HG3 LYS+ 65 - HA GLU- 25 25.11 +/- 1.04 0.003% * 2.7903% (0.34 0.02 0.02) = 0.003% HB2 LEU 63 - HA SER 82 23.22 +/- 0.44 0.005% * 1.6072% (0.20 0.02 0.02) = 0.003% HG3 LYS+ 33 - HA SER 82 21.95 +/- 1.70 0.008% * 0.7368% (0.09 0.02 0.02) = 0.002% HG2 LYS+ 111 - HA SER 82 22.92 +/- 1.06 0.005% * 0.7368% (0.09 0.02 0.02) = 0.001% HB2 LYS+ 112 - HA GLU- 25 31.64 +/- 0.52 0.001% * 4.3037% (0.53 0.02 0.02) = 0.001% QB ALA 124 - HA SER 82 28.62 +/- 0.97 0.001% * 2.2986% (0.28 0.02 0.02) = 0.001% HG2 LYS+ 111 - HA GLU- 25 29.36 +/- 0.66 0.001% * 2.2744% (0.28 0.02 0.02) = 0.001% HB2 LYS+ 112 - HA SER 82 27.22 +/- 0.73 0.002% * 1.3942% (0.17 0.02 0.02) = 0.001% HG3 LYS+ 65 - HA SER 82 28.18 +/- 1.09 0.002% * 0.9039% (0.11 0.02 0.02) = 0.001% Distance limit 3.48 A violated in 20 structures by 0.95 A, eliminated. Peak unassigned. Peak 2408 (1.04, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.482, support = 0.0197, residual support = 0.0197: QG2 VAL 108 - HA SER 82 13.04 +/- 0.90 69.308% * 7.4304% (0.30 0.02 0.02) = 56.231% kept QG2 VAL 108 - HA GLU- 25 18.30 +/- 0.98 9.094% * 22.9376% (0.92 0.02 0.02) = 22.775% kept HB2 LEU 104 - HA GLU- 25 21.26 +/- 0.42 3.762% * 19.8967% (0.80 0.02 0.02) = 8.173% kept QD1 ILE 119 - HA GLU- 25 21.29 +/- 0.79 3.971% * 12.0948% (0.49 0.02 0.02) = 5.245% kept HB2 LEU 104 - HA SER 82 21.34 +/- 0.44 3.740% * 6.4453% (0.26 0.02 0.02) = 2.632% kept QD1 ILE 119 - HA SER 82 20.52 +/- 0.81 4.975% * 3.9180% (0.16 0.02 0.02) = 2.128% kept HG LEU 63 - HA GLU- 25 23.77 +/- 1.03 2.015% * 5.5320% (0.22 0.02 0.02) = 1.217% kept HG3 LYS+ 112 - HA GLU- 25 30.42 +/- 0.82 0.446% * 15.0711% (0.61 0.02 0.02) = 0.734% HG3 LYS+ 112 - HA SER 82 26.55 +/- 0.88 1.003% * 4.8821% (0.20 0.02 0.02) = 0.535% HG LEU 63 - HA SER 82 24.38 +/- 0.61 1.686% * 1.7920% (0.07 0.02 0.02) = 0.330% Distance limit 3.84 A violated in 20 structures by 8.47 A, eliminated. Peak unassigned. Peak 2409 (2.22, 4.15, 66.74 ppm): 9 chemical-shift based assignments, quality = 0.241, support = 1.8, residual support = 7.71: HB2 GLU- 29 - HA THR 26 2.17 +/- 0.53 94.574% * 16.1015% (0.22 1.16 2.03) = 78.241% kept HB2 GLU- 25 - HA THR 26 4.47 +/- 0.49 5.420% * 78.1400% (0.31 4.07 28.13) = 21.759% kept HB3 ASP- 76 - HA THR 26 14.84 +/- 0.52 0.002% * 1.1147% (0.90 0.02 0.02) = 0.000% HB2 MET 96 - HA THR 26 15.18 +/- 0.35 0.001% * 1.1147% (0.90 0.02 0.02) = 0.000% QG GLN 17 - HA THR 26 14.82 +/- 1.66 0.002% * 0.5110% (0.41 0.02 0.02) = 0.000% HG2 GLU- 100 - HA THR 26 18.91 +/- 0.62 0.000% * 1.1758% (0.95 0.02 0.02) = 0.000% HB VAL 70 - HA THR 26 17.98 +/- 0.58 0.001% * 0.6050% (0.49 0.02 0.02) = 0.000% HB2 ASP- 105 - HA THR 26 23.48 +/- 0.46 0.000% * 0.8538% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - HA THR 26 24.74 +/- 1.51 0.000% * 0.3836% (0.31 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.03 A, kept. Peak 2410 (8.14, 4.15, 66.74 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 4.54, residual support = 35.3: O HN THR 26 - HA THR 26 2.82 +/- 0.01 99.995% * 98.5485% (0.34 4.54 35.33) = 100.000% kept HN LEU 71 - HA THR 26 14.64 +/- 0.54 0.005% * 0.9734% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HA THR 26 29.33 +/- 0.51 0.000% * 0.4780% (0.38 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2411 (8.32, 4.15, 66.74 ppm): 6 chemical-shift based assignments, quality = 0.454, support = 1.41, residual support = 3.58: HN GLU- 29 - HA THR 26 3.12 +/- 0.15 85.548% * 13.9008% (0.22 0.97 2.03) = 50.167% kept HN GLN 30 - HA THR 26 4.24 +/- 0.17 14.433% * 81.8403% (0.69 1.86 5.14) = 49.832% kept HN GLU- 14 - HA THR 26 15.40 +/- 1.78 0.010% * 1.2579% (0.98 0.02 0.02) = 0.001% HN ASP- 86 - HA THR 26 15.56 +/- 0.33 0.006% * 0.7783% (0.61 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 26 18.29 +/- 0.41 0.002% * 1.0719% (0.84 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 26 21.26 +/- 1.31 0.001% * 1.1509% (0.90 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2412 (7.36, 4.23, 69.37 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 2.25, residual support = 14.1: HN THR 23 - HB THR 26 3.59 +/- 0.05 97.600% * 91.7939% (0.38 2.25 14.09) = 99.943% kept HD2 HIS 22 - HB THR 26 7.18 +/- 0.90 2.370% * 2.1548% (0.99 0.02 0.02) = 0.057% HD21 ASN 35 - HB THR 26 15.44 +/- 0.91 0.017% * 1.4934% (0.69 0.02 0.02) = 0.000% QE PHE 95 - HB THR 26 17.11 +/- 0.65 0.008% * 0.7416% (0.34 0.02 0.02) = 0.000% HD1 TRP 49 - HB THR 26 20.67 +/- 0.52 0.003% * 2.1548% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB THR 26 21.12 +/- 0.64 0.002% * 1.6615% (0.76 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.03 A, kept. Peak 2413 (7.74, 4.23, 69.37 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 4.44, residual support = 22.2: HN TRP 27 - HB THR 26 3.25 +/- 0.12 99.961% * 98.0787% (0.84 4.44 22.20) = 100.000% kept HD1 TRP 87 - HB THR 26 14.14 +/- 0.47 0.015% * 0.4588% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - HB THR 26 15.42 +/- 0.21 0.009% * 0.2574% (0.49 0.02 0.02) = 0.000% HN THR 39 - HB THR 26 17.49 +/- 0.30 0.004% * 0.4743% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HB THR 26 20.05 +/- 1.15 0.002% * 0.2574% (0.49 0.02 0.02) = 0.000% HN ALA 61 - HB THR 26 19.51 +/- 0.52 0.002% * 0.2174% (0.41 0.02 0.02) = 0.000% HE3 TRP 87 - HB THR 26 17.13 +/- 0.51 0.005% * 0.0926% (0.18 0.02 0.02) = 0.000% HN LYS+ 102 - HB THR 26 20.39 +/- 1.39 0.002% * 0.1632% (0.31 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2414 (8.13, 4.23, 69.37 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.16, residual support = 35.3: O HN THR 26 - HB THR 26 1.98 +/- 0.07 100.000% * 99.8152% (0.80 4.16 35.33) = 100.000% kept HN LEU 71 - HB THR 26 15.79 +/- 0.52 0.000% * 0.1848% (0.31 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2415 (4.62, 1.50, 23.02 ppm): 4 chemical-shift based assignments, quality = 0.192, support = 0.743, residual support = 2.66: HA CYS 21 - QG2 THR 26 2.84 +/- 0.31 99.108% * 23.7863% (0.18 0.75 2.73) = 97.489% kept HA ALA 20 - QG2 THR 26 6.35 +/- 0.35 0.820% * 74.0311% (0.87 0.47 0.02) = 2.509% kept HA LEU 71 - QG2 THR 26 9.76 +/- 0.46 0.069% * 0.5588% (0.15 0.02 0.02) = 0.002% HA LYS+ 102 - QG2 THR 26 16.54 +/- 0.54 0.003% * 1.6238% (0.45 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.02 A, kept. Not enough quality. Peak unassigned. Peak 2416 (2.07, 1.50, 23.02 ppm): 8 chemical-shift based assignments, quality = 0.892, support = 0.0196, residual support = 0.0196: HB2 GLU- 14 - QG2 THR 26 10.21 +/- 1.10 65.929% * 18.7520% (0.92 0.02 0.02) = 72.160% kept HG2 MET 11 - QG2 THR 26 15.58 +/- 4.07 15.808% * 19.2160% (0.95 0.02 0.02) = 17.731% kept HB2 PRO 93 - QG2 THR 26 15.64 +/- 1.08 5.705% * 12.3210% (0.61 0.02 0.02) = 4.103% kept HG3 PRO 52 - QG2 THR 26 18.52 +/- 0.82 2.146% * 17.6208% (0.87 0.02 0.02) = 2.207% kept HG2 PRO 58 - QG2 THR 26 19.32 +/- 0.64 1.580% * 17.6208% (0.87 0.02 0.02) = 1.625% kept HB VAL 108 - QG2 THR 26 17.80 +/- 1.03 3.054% * 5.0653% (0.25 0.02 0.02) = 0.903% HB2 PRO 68 - QG2 THR 26 16.42 +/- 1.31 4.606% * 3.1343% (0.15 0.02 0.02) = 0.843% HB2 ARG+ 54 - QG2 THR 26 20.42 +/- 1.18 1.171% * 6.2698% (0.31 0.02 0.02) = 0.428% Distance limit 3.35 A violated in 20 structures by 6.20 A, eliminated. Peak unassigned. Peak 2417 (2.73, 1.50, 23.02 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 0.75, residual support = 5.14: T HG2 GLN 30 - QG2 THR 26 3.10 +/- 0.31 99.437% * 99.5048% (0.99 10.00 0.75 5.14) = 99.999% kept HB3 ASN 28 - QG2 THR 26 7.52 +/- 0.12 0.557% * 0.2584% (0.97 1.00 0.02 0.14) = 0.001% QE LYS+ 121 - QG2 THR 26 18.74 +/- 2.14 0.003% * 0.1624% (0.61 1.00 0.02 0.02) = 0.000% HB3 HIS 122 - QG2 THR 26 18.11 +/- 0.78 0.003% * 0.0744% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.04 A, kept. Peak 2419 (0.58, 2.99, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.853, support = 1.87, residual support = 9.12: QD2 LEU 80 - HB3 TRP 27 3.55 +/- 0.54 48.518% * 40.2187% (0.80 1.88 4.03) = 53.004% kept QD1 LEU 73 - HB3 TRP 27 3.82 +/- 0.48 31.627% * 48.8352% (1.00 1.83 16.02) = 41.954% kept QG1 VAL 83 - HB3 TRP 27 4.25 +/- 0.63 19.823% * 9.3634% (0.18 2.00 5.33) = 5.042% kept QD1 LEU 63 - HB3 TRP 27 13.37 +/- 0.99 0.015% * 0.5334% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 TRP 27 14.94 +/- 0.67 0.008% * 0.3020% (0.57 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 TRP 27 15.41 +/- 0.80 0.007% * 0.3020% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 TRP 27 16.92 +/- 0.69 0.004% * 0.4455% (0.84 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2420 (3.78, 2.99, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.0, residual support = 25.6: T HA VAL 24 - HB3 TRP 27 3.38 +/- 0.14 99.231% * 98.5200% (0.76 10.00 3.00 25.61) = 100.000% kept HA VAL 83 - HB3 TRP 27 7.73 +/- 0.54 0.750% * 0.0174% (0.14 1.00 0.02 5.33) = 0.000% T HA LYS+ 38 - HB3 TRP 27 16.72 +/- 0.34 0.007% * 1.2636% (0.98 10.00 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 TRP 27 15.29 +/- 0.69 0.012% * 0.1989% (0.15 10.00 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.03 A, kept. Peak 2421 (3.77, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.0, residual support = 25.6: HA VAL 24 - HB2 TRP 27 2.03 +/- 0.09 99.999% * 99.1878% (0.97 3.00 25.61) = 100.000% kept HA LYS+ 38 - HB2 TRP 27 17.05 +/- 0.32 0.000% * 0.5487% (0.80 0.02 0.02) = 0.000% HA ALA 61 - HB2 TRP 27 17.48 +/- 0.50 0.000% * 0.0927% (0.14 0.02 0.02) = 0.000% HD2 PRO 68 - HB2 TRP 27 21.28 +/- 1.17 0.000% * 0.1709% (0.25 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2422 (0.59, 3.56, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.883, support = 2.04, residual support = 5.4: QD2 LEU 80 - HB2 TRP 27 3.37 +/- 0.43 58.383% * 40.2825% (0.98 2.04 4.03) = 75.538% kept QG1 VAL 83 - HB2 TRP 27 3.74 +/- 0.50 34.860% * 13.0701% (0.38 1.73 5.33) = 14.634% kept QD1 LEU 73 - HB2 TRP 27 5.03 +/- 0.41 6.735% * 45.4268% (0.90 2.52 16.02) = 9.827% kept QD1 LEU 63 - HB2 TRP 27 14.67 +/- 0.97 0.009% * 0.3610% (0.90 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 TRP 27 16.08 +/- 0.73 0.006% * 0.3362% (0.84 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 TRP 27 18.21 +/- 0.67 0.002% * 0.3990% (0.99 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 TRP 27 16.20 +/- 0.66 0.005% * 0.1242% (0.31 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2423 (0.01, 4.13, 56.27 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 3.0, residual support = 18.6: QD1 LEU 31 - HA ASN 28 3.08 +/- 0.46 100.000% *100.0000% (0.76 3.00 18.63) = 100.000% kept Distance limit 3.58 A violated in 0 structures by 0.02 A, kept. Peak 2424 (4.03, 2.16, 36.74 ppm): 8 chemical-shift based assignments, quality = 0.223, support = 4.26, residual support = 93.2: O T HA GLU- 29 - HG3 GLU- 29 3.31 +/- 0.26 99.737% * 97.0747% (0.22 10.00 4.26 93.25) = 99.997% kept T HA LYS+ 33 - HG3 GLU- 29 9.97 +/- 0.67 0.201% * 1.4873% (0.34 10.00 0.02 0.02) = 0.003% HB2 SER 37 - HG3 GLU- 29 15.46 +/- 1.01 0.014% * 0.4208% (0.97 1.00 0.02 0.02) = 0.000% HA VAL 70 - HG3 GLU- 29 17.24 +/- 0.90 0.007% * 0.2821% (0.65 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLU- 29 13.88 +/- 1.17 0.022% * 0.0673% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLU- 29 15.73 +/- 1.24 0.015% * 0.0863% (0.20 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLU- 29 19.29 +/- 1.29 0.004% * 0.2995% (0.69 1.00 0.02 0.02) = 0.000% HA GLN 116 - HG3 GLU- 29 28.66 +/- 1.03 0.000% * 0.2821% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Peak 2425 (7.19, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.66, residual support = 98.6: O HD1 TRP 27 - HB2 TRP 27 2.61 +/- 0.01 98.970% * 98.5329% (0.98 3.66 98.60) = 99.995% kept HE21 GLN 30 - HB2 TRP 27 6.98 +/- 1.95 1.028% * 0.5077% (0.92 0.02 0.02) = 0.005% QD PHE 59 - HB2 TRP 27 16.55 +/- 1.28 0.002% * 0.5391% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 TRP 27 23.78 +/- 0.46 0.000% * 0.4203% (0.76 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2426 (7.74, 3.56, 30.32 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.26, residual support = 98.6: O HN TRP 27 - HB2 TRP 27 2.09 +/- 0.04 99.981% * 98.1940% (0.76 5.26 98.60) = 100.000% kept HD1 TRP 87 - HB2 TRP 27 9.24 +/- 0.34 0.014% * 0.4508% (0.92 0.02 6.24) = 0.000% HN GLU- 36 - HB2 TRP 27 14.34 +/- 0.22 0.001% * 0.2765% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB2 TRP 27 15.91 +/- 0.28 0.001% * 0.4620% (0.95 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 TRP 27 12.05 +/- 0.49 0.003% * 0.0661% (0.14 0.02 6.24) = 0.000% HN ALA 91 - HB2 TRP 27 16.09 +/- 0.91 0.001% * 0.2008% (0.41 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 TRP 27 16.41 +/- 1.29 0.000% * 0.1833% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HB2 TRP 27 17.89 +/- 0.44 0.000% * 0.1666% (0.34 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2427 (8.81, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.29, residual support = 46.5: HN ASN 28 - HB2 TRP 27 2.84 +/- 0.18 94.746% * 99.5396% (0.92 5.29 46.48) = 99.996% kept HN GLU- 25 - HB2 TRP 27 4.66 +/- 0.08 5.159% * 0.0629% (0.15 0.02 0.24) = 0.003% HN ASP- 44 - HB2 TRP 27 9.39 +/- 0.56 0.094% * 0.0713% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB2 TRP 27 19.56 +/- 0.49 0.001% * 0.3262% (0.80 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2428 (7.33, 2.99, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.777, support = 4.31, residual support = 92.8: O HE3 TRP 27 - HB3 TRP 27 2.98 +/- 0.09 91.540% * 57.4790% (0.76 4.42 98.60) = 94.030% kept HN THR 23 - HB3 TRP 27 4.54 +/- 0.30 8.054% * 41.4740% (0.98 2.49 1.97) = 5.970% kept HD2 HIS 22 - HB3 TRP 27 7.54 +/- 0.52 0.388% * 0.0758% (0.22 0.02 0.02) = 0.001% QE PHE 95 - HB3 TRP 27 13.07 +/- 0.66 0.014% * 0.3373% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 27 18.31 +/- 0.57 0.002% * 0.2337% (0.69 0.02 0.02) = 0.000% QD PHE 55 - HB3 TRP 27 20.80 +/- 0.72 0.001% * 0.2842% (0.84 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 TRP 27 17.96 +/- 0.44 0.002% * 0.1161% (0.34 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2429 (7.19, 2.99, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.979, support = 4.08, residual support = 98.5: O HD1 TRP 27 - HB3 TRP 27 3.59 +/- 0.05 81.709% * 98.6856% (0.98 4.09 98.60) = 99.897% kept HE21 GLN 30 - HB3 TRP 27 5.84 +/- 1.92 18.273% * 0.4549% (0.92 0.02 0.02) = 0.103% QD PHE 59 - HB3 TRP 27 15.10 +/- 1.30 0.016% * 0.4830% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB3 TRP 27 22.72 +/- 0.38 0.001% * 0.3766% (0.76 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2430 (7.74, 2.99, 30.32 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.55, residual support = 98.6: O HN TRP 27 - HB3 TRP 27 2.95 +/- 0.11 99.813% * 98.2869% (0.76 5.55 98.60) = 99.999% kept HD1 TRP 87 - HB3 TRP 27 8.94 +/- 0.37 0.135% * 0.4276% (0.92 0.02 6.24) = 0.001% HN THR 39 - HB3 TRP 27 15.38 +/- 0.34 0.005% * 0.4382% (0.95 0.02 0.02) = 0.000% HN GLU- 36 - HB3 TRP 27 14.33 +/- 0.17 0.008% * 0.2623% (0.57 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 TRP 27 11.84 +/- 0.48 0.025% * 0.0627% (0.14 0.02 6.24) = 0.000% HN ALA 91 - HB3 TRP 27 15.47 +/- 0.91 0.005% * 0.1904% (0.41 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 TRP 27 16.14 +/- 1.30 0.004% * 0.1739% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HB3 TRP 27 16.17 +/- 0.44 0.004% * 0.1580% (0.34 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2431 (8.82, 2.99, 30.32 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 5.76, residual support = 46.5: HN ASN 28 - HB3 TRP 27 4.08 +/- 0.08 99.987% * 99.4708% (0.65 5.76 46.48) = 100.000% kept HN ASN 69 - HB3 TRP 27 18.26 +/- 0.53 0.013% * 0.5292% (0.99 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 1 structures by 0.44 A, kept. Peak 2432 (7.88, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.223, support = 3.62, residual support = 18.6: HN LEU 31 - HA ASN 28 3.13 +/- 0.12 99.940% * 95.1766% (0.22 3.62 18.63) = 99.999% kept HN LYS+ 38 - HA ASN 28 12.66 +/- 0.30 0.023% * 2.3177% (0.98 0.02 0.02) = 0.001% HN SER 37 - HA ASN 28 11.78 +/- 0.23 0.035% * 0.4141% (0.18 0.02 0.02) = 0.000% HN ASP- 62 - HA ASN 28 21.05 +/- 0.29 0.001% * 0.6574% (0.28 0.02 0.02) = 0.000% HN ARG+ 54 - HA ASN 28 24.82 +/- 0.84 0.000% * 1.4341% (0.61 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2433 (8.34, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 4.76, residual support = 8.3: HN GLN 30 - HA ASN 28 3.95 +/- 0.07 98.821% * 93.8349% (0.18 4.76 8.30) = 99.992% kept HN ASN 35 - HA ASN 28 8.46 +/- 0.26 1.057% * 0.5011% (0.22 0.02 0.02) = 0.006% HN LYS+ 99 - HA ASN 28 12.69 +/- 0.38 0.093% * 2.0776% (0.92 0.02 0.02) = 0.002% HE1 HIS 122 - HA ASN 28 17.47 +/- 1.94 0.016% * 1.9522% (0.87 0.02 0.02) = 0.000% HN GLU- 14 - HA ASN 28 18.36 +/- 1.71 0.012% * 1.6343% (0.73 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.11 A, kept. Peak 2434 (8.82, 2.93, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 6.2, residual support = 92.1: O HN ASN 28 - HB2 ASN 28 2.81 +/- 0.07 99.971% * 99.2572% (0.65 6.20 92.09) = 100.000% kept HN ASN 28 - HB2 ASN 35 11.30 +/- 0.74 0.026% * 0.0996% (0.20 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 35 15.94 +/- 0.54 0.003% * 0.1526% (0.31 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 28 20.49 +/- 0.42 0.001% * 0.4906% (0.99 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2435 (6.96, 2.73, 38.30 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.57, residual support = 92.1: O HD22 ASN 28 - HB3 ASN 28 3.06 +/- 0.09 99.995% * 99.8577% (0.98 3.57 92.09) = 100.000% kept QE PHE 72 - HB3 ASN 28 16.19 +/- 0.36 0.005% * 0.1423% (0.25 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2436 (7.62, 2.73, 38.30 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.22, residual support = 92.1: O HD21 ASN 28 - HB3 ASN 28 3.89 +/- 0.05 98.043% * 98.5257% (0.87 3.22 92.09) = 99.986% kept HZ2 TRP 87 - HB3 ASN 28 7.57 +/- 0.44 1.908% * 0.6909% (0.98 0.02 0.02) = 0.014% QE PHE 60 - HB3 ASN 28 14.13 +/- 0.94 0.046% * 0.4842% (0.69 0.02 0.02) = 0.000% HN LEU 63 - HB3 ASN 28 22.14 +/- 0.31 0.003% * 0.1758% (0.25 0.02 0.02) = 0.000% HN ILE 56 - HB3 ASN 28 25.66 +/- 0.80 0.001% * 0.1234% (0.18 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 1 structures by 0.51 A, kept. Peak 2437 (8.31, 2.73, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.513, support = 5.37, residual support = 27.8: HN GLU- 29 - HB3 ASN 28 3.95 +/- 0.09 87.385% * 46.8154% (0.45 5.74 30.87) = 86.310% kept HN GLN 30 - HB3 ASN 28 5.47 +/- 0.10 12.445% * 52.1355% (0.92 3.10 8.30) = 13.689% kept HN ASP- 86 - HB3 ASN 28 12.08 +/- 0.47 0.109% * 0.3159% (0.87 0.02 0.02) = 0.001% HN LYS+ 99 - HB3 ASN 28 13.96 +/- 0.37 0.046% * 0.2062% (0.57 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASN 28 19.95 +/- 1.75 0.007% * 0.2916% (0.80 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASN 28 19.45 +/- 2.09 0.008% * 0.2356% (0.65 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.15 A, kept. Peak 2438 (8.81, 2.73, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.07, residual support = 92.1: O HN ASN 28 - HB3 ASN 28 3.51 +/- 0.02 98.540% * 99.5979% (0.92 6.07 92.09) = 99.999% kept HN GLU- 25 - HB3 ASN 28 7.12 +/- 0.13 1.423% * 0.0549% (0.15 0.02 4.05) = 0.001% HN ASP- 44 - HB3 ASN 28 13.32 +/- 0.54 0.034% * 0.0623% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB3 ASN 28 20.16 +/- 0.41 0.003% * 0.2849% (0.80 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.12 A, kept. Peak 2439 (8.33, 2.93, 38.30 ppm): 10 chemical-shift based assignments, quality = 0.366, support = 0.0195, residual support = 8.1: HN GLN 30 - HB2 ASN 28 4.85 +/- 0.12 96.171% * 7.8959% (0.38 0.02 8.30) = 97.614% kept HN LYS+ 99 - HB2 ASN 35 10.21 +/- 0.69 1.188% * 6.5298% (0.31 0.02 0.02) = 0.997% HN GLN 30 - HB2 ASN 35 9.38 +/- 0.78 2.060% * 2.4562% (0.12 0.02 0.02) = 0.650% HN LYS+ 99 - HB2 ASN 28 15.38 +/- 0.37 0.096% * 20.9915% (1.00 0.02 0.02) = 0.260% HN ASP- 86 - HB2 ASN 28 12.91 +/- 0.44 0.273% * 6.4934% (0.31 0.02 0.02) = 0.228% HN GLU- 14 - HB2 ASN 28 19.15 +/- 1.76 0.032% * 19.9013% (0.95 0.02 0.02) = 0.082% HE1 HIS 122 - HB2 ASN 35 16.12 +/- 1.95 0.091% * 6.5298% (0.31 0.02 0.02) = 0.076% HE1 HIS 122 - HB2 ASN 28 20.37 +/- 1.88 0.020% * 20.9915% (1.00 0.02 0.02) = 0.055% HN GLU- 14 - HB2 ASN 35 18.98 +/- 2.18 0.036% * 6.1907% (0.29 0.02 0.02) = 0.029% HN ASP- 86 - HB2 ASN 35 18.58 +/- 1.02 0.032% * 2.0199% (0.10 0.02 0.02) = 0.008% Distance limit 3.13 A violated in 20 structures by 1.72 A, eliminated. Peak unassigned. Peak 2440 (7.62, 2.93, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 3.41, residual support = 92.1: O HD21 ASN 28 - HB2 ASN 28 4.08 +/- 0.03 98.548% * 97.6898% (0.61 3.41 92.09) = 99.991% kept HZ2 TRP 87 - HB2 ASN 28 8.79 +/- 0.41 1.045% * 0.7554% (0.80 0.02 0.02) = 0.008% QE PHE 60 - HB2 ASN 28 14.36 +/- 0.83 0.055% * 0.8709% (0.92 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 ASN 35 12.02 +/- 0.97 0.170% * 0.2350% (0.25 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 ASN 35 12.28 +/- 0.76 0.143% * 0.1780% (0.19 0.02 0.02) = 0.000% QE PHE 60 - HB2 ASN 35 15.36 +/- 1.24 0.039% * 0.2709% (0.29 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.51 A, kept. Peak 2441 (8.33, 4.00, 59.66 ppm): 15 chemical-shift based assignments, quality = 0.486, support = 5.91, residual support = 24.9: O HN GLN 30 - HA GLU- 29 3.56 +/- 0.03 96.717% * 96.4645% (0.49 5.91 24.87) = 99.997% kept HN GLN 30 - HA GLN 32 6.75 +/- 0.14 2.101% * 0.0731% (0.11 0.02 1.72) = 0.002% HN GLN 30 - HA LYS+ 33 7.70 +/- 0.20 0.956% * 0.0895% (0.13 0.02 0.02) = 0.001% HN GLU- 14 - HA GLU- 29 16.25 +/- 1.81 0.016% * 0.6644% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 32 12.09 +/- 0.46 0.065% * 0.1449% (0.22 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 33 13.84 +/- 2.11 0.051% * 0.1822% (0.27 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 15.71 +/- 0.44 0.013% * 0.6469% (0.96 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 13.61 +/- 0.33 0.031% * 0.1774% (0.26 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 16.25 +/- 0.45 0.011% * 0.2756% (0.41 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 19.97 +/- 1.53 0.003% * 0.6644% (0.99 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 16.85 +/- 1.32 0.010% * 0.1822% (0.27 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 17.66 +/- 2.00 0.009% * 0.1488% (0.22 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 17.49 +/- 1.82 0.008% * 0.1488% (0.22 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 17.49 +/- 0.57 0.007% * 0.0617% (0.09 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 20.85 +/- 0.52 0.002% * 0.0756% (0.11 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.49 A, kept. Peak 2442 (8.31, 2.25, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.572, support = 5.87, residual support = 70.5: O HN GLU- 29 - HB2 GLU- 29 2.38 +/- 0.34 82.150% * 30.1751% (0.41 5.78 93.25) = 66.791% kept HN GLN 30 - HB2 GLU- 29 3.12 +/- 0.38 17.844% * 69.0720% (0.90 6.06 24.87) = 33.209% kept HN GLU- 14 - HB2 GLU- 29 14.90 +/- 1.78 0.003% * 0.2122% (0.84 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLU- 29 16.18 +/- 0.49 0.001% * 0.2122% (0.84 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 29 17.13 +/- 0.44 0.001% * 0.1541% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 29 20.40 +/- 1.30 0.000% * 0.1745% (0.69 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2443 (8.31, 2.15, 30.32 ppm): 12 chemical-shift based assignments, quality = 0.672, support = 5.23, residual support = 56.6: HN GLN 30 - HB3 GLU- 29 3.66 +/- 0.22 39.149% * 63.3275% (0.90 4.75 24.87) = 53.648% kept O HN GLU- 29 - HB3 GLU- 29 3.36 +/- 0.42 60.516% * 35.3968% (0.41 5.79 93.25) = 46.352% kept HN GLN 30 - QB GLU- 36 9.03 +/- 0.23 0.175% * 0.0827% (0.28 0.02 0.02) = 0.000% HN GLU- 14 - HB3 GLU- 29 14.43 +/- 1.75 0.019% * 0.2485% (0.84 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 36 10.12 +/- 0.30 0.088% * 0.0379% (0.13 0.02 0.02) = 0.000% HN GLU- 14 - QB GLU- 36 14.06 +/- 2.08 0.017% * 0.0770% (0.26 0.02 0.02) = 0.000% HN LYS+ 99 - QB GLU- 36 12.87 +/- 0.29 0.021% * 0.0559% (0.19 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 29 17.40 +/- 0.67 0.003% * 0.2485% (0.84 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 29 17.34 +/- 0.42 0.004% * 0.1805% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - QB GLU- 36 16.30 +/- 1.37 0.006% * 0.0633% (0.21 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 29 20.63 +/- 1.30 0.001% * 0.2044% (0.69 0.02 0.02) = 0.000% HN ASP- 86 - QB GLU- 36 20.23 +/- 0.55 0.001% * 0.0770% (0.26 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.04 A, kept. Peak 2444 (2.44, 2.15, 30.32 ppm): 16 chemical-shift based assignments, quality = 0.929, support = 4.34, residual support = 92.6: O T HG2 GLU- 29 - HB3 GLU- 29 2.74 +/- 0.17 37.771% * 95.1378% (0.99 10.00 4.34 93.25) = 93.488% kept O T HG2 GLU- 36 - QB GLU- 36 2.51 +/- 0.07 62.189% * 4.0244% (0.04 10.00 4.29 82.81) = 6.511% kept T HG2 GLU- 29 - QB GLU- 36 9.33 +/- 0.71 0.027% * 0.2947% (0.31 10.00 0.02 0.02) = 0.000% T HG2 GLU- 36 - HB3 GLU- 29 11.16 +/- 0.83 0.009% * 0.1299% (0.14 10.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB3 GLU- 29 15.81 +/- 0.78 0.001% * 0.0951% (0.99 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HB3 GLU- 29 18.35 +/- 0.43 0.000% * 0.0543% (0.57 1.00 0.02 0.02) = 0.000% HG3 MET 96 - HB3 GLU- 29 16.82 +/- 0.66 0.001% * 0.0267% (0.28 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - QB GLU- 36 18.19 +/- 0.71 0.000% * 0.0295% (0.31 1.00 0.02 0.02) = 0.000% HG3 MET 96 - QB GLU- 36 16.16 +/- 0.49 0.001% * 0.0083% (0.09 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - HB3 GLU- 29 24.56 +/- 0.62 0.000% * 0.0659% (0.69 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - HB3 GLU- 29 25.71 +/- 0.79 0.000% * 0.0543% (0.57 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLU- 36 21.47 +/- 0.40 0.000% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QB GLU- 36 22.69 +/- 0.76 0.000% * 0.0204% (0.21 1.00 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 29 23.13 +/- 0.51 0.000% * 0.0190% (0.20 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLU- 36 24.43 +/- 0.79 0.000% * 0.0168% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 107 - QB GLU- 36 21.94 +/- 0.37 0.000% * 0.0059% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 2445 (1.62, 3.84, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.945, support = 0.02, residual support = 0.02: QD LYS+ 33 - HA GLN 30 4.38 +/- 0.84 99.834% * 23.5232% (0.95 0.02 0.02) = 99.918% kept HD2 LYS+ 74 - HA GLN 30 14.31 +/- 0.85 0.119% * 9.3329% (0.38 0.02 0.02) = 0.047% QB ALA 57 - HA GLN 30 17.74 +/- 0.71 0.037% * 17.0813% (0.69 0.02 0.02) = 0.027% HB3 LEU 123 - HA GLN 30 23.80 +/- 1.30 0.006% * 23.5232% (0.95 0.02 0.02) = 0.006% HD3 LYS+ 111 - HA GLN 30 29.99 +/- 0.49 0.001% * 18.0571% (0.73 0.02 0.02) = 0.001% HG3 ARG+ 54 - HA GLN 30 27.46 +/- 1.36 0.003% * 8.4823% (0.34 0.02 0.02) = 0.001% Distance limit 3.66 A violated in 13 structures by 0.83 A, eliminated. Peak unassigned. Peak 2446 (0.83, 3.84, 58.37 ppm): 5 chemical-shift based assignments, quality = 0.154, support = 0.02, residual support = 0.02: QD1 LEU 71 - HA GLN 30 4.08 +/- 0.65 99.948% * 8.2693% (0.15 0.02 0.02) = 99.862% kept QD2 LEU 123 - HA GLN 30 19.37 +/- 1.15 0.012% * 48.0646% (0.90 0.02 0.02) = 0.068% HB3 LEU 104 - HA GLN 30 18.31 +/- 0.56 0.016% * 22.0331% (0.41 0.02 0.02) = 0.043% QD1 LEU 123 - HA GLN 30 17.69 +/- 1.29 0.020% * 8.2693% (0.15 0.02 0.02) = 0.020% HG3 LYS+ 121 - HA GLN 30 22.31 +/- 1.15 0.005% * 13.3638% (0.25 0.02 0.02) = 0.008% Distance limit 3.86 A violated in 6 structures by 0.39 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2447 (8.31, 3.84, 58.37 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.46, residual support = 162.4: O HN GLN 30 - HA GLN 30 2.81 +/- 0.02 97.690% * 99.0077% (0.98 6.46 162.43) = 99.996% kept HN GLU- 29 - HA GLN 30 5.27 +/- 0.06 2.273% * 0.1770% (0.57 0.02 24.87) = 0.004% HN GLU- 14 - HA GLN 30 12.49 +/- 1.83 0.026% * 0.2148% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 30 14.12 +/- 0.46 0.006% * 0.1402% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 30 17.19 +/- 0.51 0.002% * 0.2958% (0.95 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 30 16.58 +/- 1.18 0.003% * 0.1645% (0.53 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2448 (8.31, 2.04, 28.09 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.65, residual support = 162.4: O HN GLN 30 - HB2 GLN 30 3.40 +/- 0.43 97.020% * 99.0357% (0.98 6.65 162.43) = 99.995% kept HN GLU- 29 - HB2 GLN 30 6.14 +/- 0.51 2.833% * 0.1720% (0.57 0.02 24.87) = 0.005% HN GLU- 14 - HB2 GLN 30 12.69 +/- 1.60 0.076% * 0.2087% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLN 30 12.95 +/- 0.71 0.041% * 0.1362% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLN 30 14.83 +/- 1.25 0.019% * 0.1599% (0.53 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLN 30 15.89 +/- 0.71 0.011% * 0.2874% (0.95 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.06 A, kept. Peak 2449 (8.32, 1.89, 28.09 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.98, residual support = 162.4: O HN GLN 30 - HB3 GLN 30 2.53 +/- 0.31 98.523% * 98.4544% (0.65 6.98 162.43) = 99.999% kept HN GLU- 29 - HB3 GLN 30 5.13 +/- 0.36 1.454% * 0.0863% (0.20 0.02 24.87) = 0.001% HN GLU- 14 - HB3 GLN 30 13.84 +/- 1.65 0.009% * 0.4320% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLN 30 12.83 +/- 0.44 0.007% * 0.3781% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLN 30 15.24 +/- 1.28 0.003% * 0.4024% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLN 30 14.61 +/- 0.60 0.003% * 0.2468% (0.57 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2450 (8.32, 2.73, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 7.43, residual support = 162.4: HN GLN 30 - HG2 GLN 30 2.62 +/- 0.45 97.221% * 98.5463% (0.65 7.43 162.43) = 99.998% kept HN GLU- 29 - HG2 GLN 30 4.77 +/- 0.52 2.746% * 0.0811% (0.20 0.02 24.87) = 0.002% HN GLU- 14 - HG2 GLN 30 12.81 +/- 1.65 0.024% * 0.4064% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 GLN 30 15.21 +/- 0.59 0.004% * 0.3556% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 GLN 30 17.12 +/- 1.36 0.002% * 0.3785% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HG2 GLN 30 15.70 +/- 1.07 0.003% * 0.2321% (0.57 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.01 A, kept. Peak 2451 (7.19, 2.73, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.49, residual support = 162.4: O HE21 GLN 30 - HG2 GLN 30 3.55 +/- 0.37 98.870% * 98.6406% (0.87 4.49 162.43) = 99.994% kept HD1 TRP 27 - HG2 GLN 30 7.97 +/- 0.81 1.113% * 0.5056% (1.00 0.02 0.02) = 0.006% QD PHE 59 - HG2 GLN 30 16.21 +/- 1.53 0.016% * 0.5056% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HG2 GLN 30 26.84 +/- 1.00 0.001% * 0.3481% (0.69 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.19 A, kept. Peak 2452 (7.19, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 3.62, residual support = 162.4: O HE21 GLN 30 - HG3 GLN 30 3.99 +/- 0.32 95.416% * 97.7124% (0.87 3.62 162.43) = 99.991% kept HD1 TRP 27 - HG3 GLN 30 9.05 +/- 0.59 0.853% * 0.6215% (1.00 0.02 0.02) = 0.006% QD PHE 59 - HB2 LYS+ 111 8.46 +/- 0.38 1.160% * 0.1249% (0.20 0.02 0.02) = 0.002% QD PHE 59 - HB2 PRO 93 8.05 +/- 0.79 1.769% * 0.0484% (0.08 0.02 0.02) = 0.001% HH2 TRP 49 - HB2 PRO 93 9.31 +/- 0.47 0.681% * 0.0333% (0.05 0.02 0.02) = 0.000% QD PHE 59 - HG3 GLN 30 16.25 +/- 1.11 0.025% * 0.6215% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 LYS+ 111 14.65 +/- 1.16 0.051% * 0.0860% (0.14 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 PRO 93 16.91 +/- 0.92 0.020% * 0.0484% (0.08 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 PRO 93 17.06 +/- 1.57 0.021% * 0.0421% (0.07 0.02 0.02) = 0.000% HH2 TRP 49 - HG3 GLN 30 27.39 +/- 0.65 0.001% * 0.4279% (0.69 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 111 24.16 +/- 0.45 0.002% * 0.1249% (0.20 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 LYS+ 111 24.30 +/- 0.85 0.002% * 0.1086% (0.17 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.39 A, kept. Peak 2453 (8.32, 2.03, 33.78 ppm): 18 chemical-shift based assignments, quality = 0.647, support = 6.22, residual support = 162.4: HN GLN 30 - HG3 GLN 30 3.21 +/- 0.52 96.157% * 97.7083% (0.65 6.22 162.43) = 99.996% kept HN GLU- 29 - HG3 GLN 30 5.53 +/- 0.65 3.722% * 0.0962% (0.20 0.02 24.87) = 0.004% HN GLU- 14 - HG3 GLN 30 11.75 +/- 1.43 0.061% * 0.4817% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HG3 GLN 30 15.35 +/- 0.51 0.011% * 0.4216% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 GLN 30 16.94 +/- 1.17 0.007% * 0.4487% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HG3 GLN 30 16.72 +/- 0.74 0.006% * 0.2752% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 LYS+ 111 16.96 +/- 0.97 0.006% * 0.0902% (0.19 0.02 0.02) = 0.000% HN ASP- 86 - HB2 PRO 93 15.36 +/- 0.51 0.011% * 0.0214% (0.04 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 PRO 93 17.37 +/- 0.97 0.005% * 0.0350% (0.07 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 LYS+ 111 20.34 +/- 0.40 0.002% * 0.0847% (0.17 0.02 0.02) = 0.000% HN ASP- 86 - HB2 LYS+ 111 20.96 +/- 0.67 0.002% * 0.0553% (0.11 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 PRO 93 19.85 +/- 0.35 0.002% * 0.0329% (0.07 0.02 0.02) = 0.000% HN GLN 30 - HB2 PRO 93 20.11 +/- 0.96 0.002% * 0.0245% (0.05 0.02 0.02) = 0.000% HN GLU- 14 - HB2 PRO 93 24.96 +/- 1.61 0.001% * 0.0375% (0.08 0.02 0.02) = 0.000% HN GLN 30 - HB2 LYS+ 111 27.09 +/- 0.42 0.000% * 0.0632% (0.13 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 111 31.69 +/- 1.26 0.000% * 0.0968% (0.20 0.02 0.02) = 0.000% HN GLU- 29 - HB2 PRO 93 21.30 +/- 0.96 0.002% * 0.0075% (0.02 0.02 0.02) = 0.000% HN GLU- 29 - HB2 LYS+ 111 28.60 +/- 0.41 0.000% * 0.0193% (0.04 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.09 A, kept. Peak 2454 (0.81, 1.89, 28.09 ppm): 5 chemical-shift based assignments, quality = 0.166, support = 5.23, residual support = 46.4: HG LEU 31 - HB3 GLN 30 4.07 +/- 0.34 60.429% * 74.0369% (0.15 1.00 5.84 52.14) = 88.043% kept QD2 LEU 73 - HB3 GLN 30 4.43 +/- 0.67 39.553% * 15.3606% (0.25 1.00 0.75 4.02) = 11.956% kept T QD1 ILE 56 - HB3 GLN 30 17.40 +/- 0.52 0.008% * 7.9960% (0.49 10.00 0.02 0.02) = 0.001% QD2 LEU 123 - HB3 GLN 30 18.42 +/- 1.09 0.006% * 0.9964% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB3 GLN 30 20.60 +/- 1.05 0.003% * 1.6102% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.13 A, kept. Peak 2455 (0.59, 1.89, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 2.55, residual support = 4.02: QD1 LEU 73 - HB3 GLN 30 2.37 +/- 0.43 99.727% * 96.1666% (0.87 2.55 4.02) = 99.998% kept QD2 LEU 80 - HB3 GLN 30 8.05 +/- 0.64 0.124% * 0.8610% (0.99 0.02 0.02) = 0.001% QG1 VAL 83 - HB3 GLN 30 8.05 +/- 0.63 0.129% * 0.3571% (0.41 0.02 0.02) = 0.000% QD1 LEU 63 - HB3 GLN 30 12.43 +/- 0.87 0.009% * 0.7535% (0.87 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 GLN 30 13.19 +/- 0.64 0.005% * 0.7535% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 GLN 30 13.35 +/- 0.73 0.005% * 0.2415% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 GLN 30 17.08 +/- 0.80 0.001% * 0.8667% (1.00 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 2456 (0.82, 2.04, 28.09 ppm): 3 chemical-shift based assignments, quality = 0.803, support = 0.02, residual support = 0.02: QD2 LEU 123 - HB2 GLN 30 17.82 +/- 1.20 39.123% * 54.6388% (0.97 0.02 0.02) = 67.730% kept HG3 LYS+ 121 - HB2 GLN 30 20.46 +/- 1.32 17.450% * 36.6255% (0.65 0.02 0.02) = 20.250% kept QD1 ILE 56 - HB2 GLN 30 17.46 +/- 0.48 43.428% * 8.7356% (0.15 0.02 0.02) = 12.020% kept Distance limit 3.38 A violated in 20 structures by 11.77 A, eliminated. Peak unassigned. Peak 2457 (0.59, 2.04, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 1.31, residual support = 4.02: QD1 LEU 73 - HB2 GLN 30 2.68 +/- 0.51 99.717% * 92.7935% (0.87 1.31 4.02) = 99.996% kept QD2 LEU 80 - HB2 GLN 30 9.03 +/- 0.79 0.120% * 1.6186% (0.99 0.02 0.02) = 0.002% QG1 VAL 83 - HB2 GLN 30 9.18 +/- 0.86 0.107% * 0.6714% (0.41 0.02 0.02) = 0.001% QD1 LEU 63 - HB2 GLN 30 12.16 +/- 0.99 0.024% * 1.4166% (0.87 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 GLN 30 13.03 +/- 0.75 0.014% * 1.4166% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 GLN 30 12.92 +/- 0.95 0.016% * 0.4540% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 GLN 30 16.98 +/- 0.87 0.002% * 1.6294% (1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.01 A, kept. Peak 2458 (3.85, 2.03, 33.78 ppm): 27 chemical-shift based assignments, quality = 0.647, support = 4.69, residual support = 162.4: O T HA GLN 30 - HG3 GLN 30 2.65 +/- 0.36 95.228% * 98.6729% (0.65 10.00 4.69 162.43) = 99.999% kept T HD3 PRO 52 - HB2 PRO 93 7.30 +/- 0.51 0.328% * 0.0863% (0.06 10.00 0.02 2.26) = 0.000% HB2 CYS 53 - HB2 PRO 93 4.93 +/- 0.96 3.975% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% QB SER 13 - HG3 GLN 30 12.27 +/- 2.40 0.064% * 0.1221% (0.80 1.00 0.02 0.02) = 0.000% HB THR 39 - HG3 GLN 30 9.62 +/- 0.76 0.058% * 0.1166% (0.76 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HG3 GLN 30 10.46 +/- 0.74 0.033% * 0.0925% (0.61 1.00 0.02 0.02) = 0.000% HB THR 118 - HB2 LYS+ 111 7.81 +/- 0.49 0.219% * 0.0076% (0.05 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HG3 GLN 30 15.32 +/- 1.17 0.004% * 0.1512% (0.99 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 PRO 93 9.55 +/- 0.41 0.059% * 0.0072% (0.05 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 LYS+ 111 14.53 +/- 0.78 0.005% * 0.0223% (0.15 1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 LYS+ 111 14.35 +/- 0.74 0.005% * 0.0186% (0.12 1.00 0.02 0.02) = 0.000% HA ILE 89 - HG3 GLN 30 19.21 +/- 0.53 0.001% * 0.0925% (0.61 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 LYS+ 111 14.31 +/- 0.54 0.005% * 0.0076% (0.05 1.00 0.02 0.02) = 0.000% T HA GLN 30 - HB2 PRO 93 21.06 +/- 1.00 0.001% * 0.0769% (0.05 10.00 0.02 0.02) = 0.000% HB THR 118 - HB2 PRO 93 12.51 +/- 0.85 0.012% * 0.0030% (0.02 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLN 30 20.41 +/- 0.93 0.001% * 0.0380% (0.25 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 GLN 30 24.96 +/- 0.71 0.000% * 0.1108% (0.73 1.00 0.02 0.02) = 0.000% T HA GLN 30 - HB2 LYS+ 111 27.62 +/- 0.51 0.000% * 0.1983% (0.13 10.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 PRO 93 18.03 +/- 0.61 0.001% * 0.0118% (0.08 1.00 0.02 0.02) = 0.000% HB THR 118 - HG3 GLN 30 21.81 +/- 0.55 0.000% * 0.0380% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 82 - HB2 LYS+ 111 25.57 +/- 0.65 0.000% * 0.0304% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 LYS+ 111 25.58 +/- 0.52 0.000% * 0.0234% (0.15 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 PRO 93 22.05 +/- 0.69 0.000% * 0.0091% (0.06 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 PRO 93 24.19 +/- 2.13 0.000% * 0.0095% (0.06 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 LYS+ 111 30.24 +/- 1.65 0.000% * 0.0245% (0.16 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 LYS+ 111 28.99 +/- 0.52 0.000% * 0.0186% (0.12 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HB2 PRO 93 25.21 +/- 0.68 0.000% * 0.0072% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2459 (6.74, 0.00, 23.44 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 1.4, residual support = 14.9: HZ2 TRP 27 - QD1 LEU 31 2.41 +/- 0.15 99.993% * 99.7466% (0.87 1.40 14.91) = 100.000% kept HZ PHE 72 - QD1 LEU 31 12.12 +/- 0.89 0.007% * 0.2534% (0.15 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2460 (7.60, 0.00, 23.44 ppm): 7 chemical-shift based assignments, quality = 0.785, support = 0.714, residual support = 4.27: HZ2 TRP 87 - QD1 LEU 31 3.60 +/- 0.39 83.001% * 54.3627% (0.76 0.75 2.13) = 87.023% kept HD21 ASN 28 - QD1 LEU 31 4.92 +/- 0.51 16.193% * 41.5303% (0.92 0.47 18.63) = 12.970% kept QE PHE 60 - QD1 LEU 31 8.96 +/- 1.17 0.548% * 0.3754% (0.20 0.02 0.02) = 0.004% HN ALA 84 - QD1 LEU 31 9.69 +/- 0.45 0.227% * 0.5274% (0.28 0.02 0.02) = 0.002% HN LEU 63 - QD1 LEU 31 14.95 +/- 0.67 0.019% * 1.4497% (0.76 0.02 0.02) = 0.001% HN ILE 56 - QD1 LEU 31 18.41 +/- 0.85 0.005% * 1.2271% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 31 17.43 +/- 0.54 0.007% * 0.5274% (0.28 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.01 A, kept. Peak 2461 (7.82, 0.00, 23.44 ppm): 3 chemical-shift based assignments, quality = 0.752, support = 0.0199, residual support = 0.0199: HN ALA 88 - QD1 LEU 31 10.55 +/- 0.39 41.078% * 52.6698% (0.97 0.02 0.02) = 66.182% kept HN ASP- 105 - QD1 LEU 31 9.95 +/- 0.54 58.069% * 18.6164% (0.34 0.02 0.02) = 33.068% kept HN PHE 55 - QD1 LEU 31 20.08 +/- 0.80 0.853% * 28.7138% (0.53 0.02 0.02) = 0.750% Distance limit 4.12 A violated in 20 structures by 4.95 A, eliminated. Peak unassigned. Peak 2462 (7.86, 0.79, 27.16 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 7.72, residual support = 233.1: HN LEU 31 - HG LEU 31 2.50 +/- 0.44 99.960% * 99.1444% (0.67 7.72 233.10) = 100.000% kept HN LYS+ 38 - HG LEU 31 11.04 +/- 0.69 0.039% * 0.1988% (0.52 0.02 0.02) = 0.000% HN ASP- 62 - HG LEU 31 19.13 +/- 0.66 0.001% * 0.2756% (0.72 0.02 0.02) = 0.000% HN ARG+ 54 - HG LEU 31 23.83 +/- 0.89 0.000% * 0.3046% (0.79 0.02 0.02) = 0.000% HN PHE 55 - HG LEU 31 24.16 +/- 0.84 0.000% * 0.0766% (0.20 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.03 A, kept. Peak 2463 (7.88, 1.12, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.14, residual support = 233.1: O HN LEU 31 - HB3 LEU 31 3.53 +/- 0.02 99.599% * 98.2466% (0.34 7.14 233.10) = 99.997% kept HN LYS+ 38 - HB3 LEU 31 8.89 +/- 0.32 0.398% * 0.8051% (1.00 0.02 0.02) = 0.003% HN ASP- 62 - HB3 LEU 31 20.26 +/- 0.57 0.003% * 0.3317% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB3 LEU 31 25.83 +/- 0.85 0.001% * 0.6166% (0.76 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.14 A, kept. Peak 2464 (8.07, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.768, support = 5.68, residual support = 41.8: HN GLN 32 - HB3 LEU 31 3.83 +/- 0.13 81.670% * 81.1014% (0.76 5.91 43.61) = 95.182% kept HN ALA 34 - HB3 LEU 31 4.97 +/- 0.23 18.293% * 18.3282% (0.84 1.22 4.94) = 4.818% kept HN LEU 80 - HB3 LEU 31 15.73 +/- 0.51 0.017% * 0.2608% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB3 LEU 31 15.69 +/- 0.57 0.018% * 0.1348% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB3 LEU 31 24.34 +/- 0.70 0.001% * 0.1748% (0.49 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.16 A, kept. Peak 2465 (4.14, 1.33, 40.94 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 2.55, residual support = 18.6: T HA ASN 28 - HB2 LEU 31 2.97 +/- 0.39 98.441% * 98.0556% (0.73 10.00 2.55 18.63) = 99.994% kept T HA ALA 34 - HB2 LEU 31 7.77 +/- 0.20 0.393% * 1.2110% (0.90 10.00 0.02 4.94) = 0.005% HA1 GLY 101 - HB2 LEU 31 8.37 +/- 2.26 0.935% * 0.1338% (0.99 1.00 0.02 0.02) = 0.001% HA THR 26 - HB2 LEU 31 8.31 +/- 0.30 0.228% * 0.1032% (0.76 1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 LEU 31 21.17 +/- 0.52 0.001% * 0.1032% (0.76 1.00 0.02 0.02) = 0.000% T HA ALA 124 - HB2 LEU 31 24.53 +/- 1.27 0.000% * 0.2084% (0.15 10.00 0.02 0.02) = 0.000% HA GLU- 114 - HB2 LEU 31 24.54 +/- 0.63 0.000% * 0.1338% (0.99 1.00 0.02 0.02) = 0.000% HA CYS 53 - HB2 LEU 31 23.02 +/- 0.78 0.001% * 0.0208% (0.15 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 LEU 31 26.30 +/- 1.15 0.000% * 0.0301% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2467 (7.88, 1.33, 40.94 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.14, residual support = 233.1: O HN LEU 31 - HB2 LEU 31 2.51 +/- 0.16 99.969% * 98.2466% (0.34 7.14 233.10) = 100.000% kept HN LYS+ 38 - HB2 LEU 31 9.85 +/- 0.26 0.031% * 0.8051% (1.00 0.02 0.02) = 0.000% HN ASP- 62 - HB2 LEU 31 20.92 +/- 0.45 0.000% * 0.3317% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 LEU 31 26.04 +/- 0.86 0.000% * 0.6166% (0.76 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2468 (8.07, 1.33, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.91, residual support = 43.6: HN GLN 32 - HB2 LEU 31 2.78 +/- 0.16 98.108% * 98.9381% (0.76 5.91 43.61) = 99.993% kept HN ALA 34 - HB2 LEU 31 5.44 +/- 0.14 1.883% * 0.3660% (0.84 0.02 4.94) = 0.007% HN LEU 80 - HB2 LEU 31 14.80 +/- 0.48 0.005% * 0.3182% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB2 LEU 31 15.36 +/- 0.51 0.004% * 0.1644% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB2 LEU 31 24.50 +/- 0.68 0.000% * 0.2133% (0.49 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2469 (7.88, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 7.14, residual support = 233.1: O HN LEU 31 - HA LEU 31 2.78 +/- 0.04 99.823% * 98.2466% (0.34 7.14 233.10) = 99.999% kept HN LYS+ 38 - HA LEU 31 8.03 +/- 0.27 0.176% * 0.8051% (1.00 0.02 0.02) = 0.001% HN ASP- 62 - HA LEU 31 18.68 +/- 0.41 0.001% * 0.3317% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 31 25.03 +/- 0.81 0.000% * 0.6166% (0.76 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2470 (8.07, 3.61, 58.19 ppm): 5 chemical-shift based assignments, quality = 0.795, support = 4.03, residual support = 26.7: O HN GLN 32 - HA LEU 31 3.59 +/- 0.03 27.816% * 76.5475% (0.76 5.91 43.61) = 56.283% kept HN ALA 34 - HA LEU 31 3.06 +/- 0.16 72.177% * 22.9141% (0.84 1.62 4.94) = 43.717% kept HN LEU 80 - HA LEU 31 15.89 +/- 0.54 0.004% * 0.2462% (0.73 0.02 0.02) = 0.000% HN SER 85 - HA LEU 31 16.83 +/- 0.54 0.003% * 0.1272% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HA LEU 31 23.73 +/- 0.61 0.000% * 0.1650% (0.49 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2471 (0.60, 3.61, 58.19 ppm): 7 chemical-shift based assignments, quality = 0.519, support = 0.0199, residual support = 1.18: QD1 LEU 73 - HA LEU 31 5.01 +/- 0.56 93.684% * 10.4319% (0.49 0.02 1.30) = 89.993% kept QG1 VAL 83 - HA LEU 31 9.27 +/- 0.69 2.928% * 17.1611% (0.80 0.02 0.02) = 4.627% kept QD1 LEU 104 - HA LEU 31 10.73 +/- 0.62 1.221% * 21.2420% (0.99 0.02 0.02) = 2.388% kept QD2 LEU 80 - HA LEU 31 10.52 +/- 0.54 1.353% * 18.5904% (0.87 0.02 0.02) = 2.317% kept QD1 LEU 63 - HA LEU 31 12.57 +/- 0.86 0.498% * 10.4319% (0.49 0.02 0.02) = 0.479% QG2 ILE 89 - HA LEU 31 13.69 +/- 0.34 0.257% * 4.2413% (0.20 0.02 0.02) = 0.100% QD2 LEU 115 - HA LEU 31 17.52 +/- 0.71 0.058% * 17.9012% (0.84 0.02 0.02) = 0.096% Distance limit 3.69 A violated in 18 structures by 1.27 A, eliminated. Peak unassigned. Peak 2472 (7.73, 0.08, 20.84 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 3.06, residual support = 10.6: HD1 TRP 87 - QG2 VAL 83 2.66 +/- 0.40 98.198% * 95.4843% (0.53 3.06 10.60) = 99.983% kept HN TRP 27 - QG2 VAL 83 6.39 +/- 0.37 0.902% * 1.1846% (1.00 0.02 5.33) = 0.011% HE3 TRP 87 - QG2 VAL 83 6.18 +/- 0.08 0.807% * 0.5311% (0.45 0.02 10.60) = 0.005% HN ALA 91 - QG2 VAL 83 8.97 +/- 0.85 0.077% * 0.9895% (0.84 0.02 0.02) = 0.001% HN ALA 61 - QG2 VAL 83 14.03 +/- 0.61 0.006% * 0.9053% (0.76 0.02 0.02) = 0.000% HN THR 39 - QG2 VAL 83 14.75 +/- 0.40 0.005% * 0.6707% (0.57 0.02 0.02) = 0.000% HN GLU- 36 - QG2 VAL 83 14.24 +/- 0.56 0.006% * 0.2344% (0.20 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.01 A, kept. Peak 2473 (6.72, 0.08, 20.84 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 0.02, residual support = 0.02: HZ PHE 72 - QG2 VAL 83 14.19 +/- 0.68 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.05 A violated in 20 structures by 11.13 A, eliminated. Peak unassigned. Peak 2474 (7.17, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.459, support = 0.02, residual support = 0.02: QD PHE 59 - QG2 VAL 42 6.47 +/- 0.66 80.748% * 17.5479% (0.39 0.02 0.02) = 72.172% kept HE21 GLN 30 - QG2 VAL 42 8.76 +/- 1.00 16.430% * 30.1124% (0.67 0.02 0.02) = 25.199% kept HD1 TRP 27 - QG2 VAL 42 11.58 +/- 0.56 2.701% * 17.5479% (0.39 0.02 0.02) = 2.414% kept HH2 TRP 49 - QG2 VAL 42 19.40 +/- 0.81 0.121% * 34.7918% (0.77 0.02 0.02) = 0.215% Distance limit 3.24 A violated in 20 structures by 2.99 A, eliminated. Peak unassigned. Peak 2475 (0.98, 0.15, 20.83 ppm): 8 chemical-shift based assignments, quality = 0.79, support = 0.331, residual support = 1.17: QD2 LEU 40 - QG2 VAL 42 3.17 +/- 0.84 78.382% * 65.1592% (0.79 1.00 0.34 1.19) = 98.507% kept QD1 LEU 67 - QG2 VAL 42 4.76 +/- 1.10 13.980% * 3.9117% (0.80 1.00 0.02 0.02) = 1.055% kept QD2 LEU 71 - QG2 VAL 42 5.92 +/- 0.46 4.501% * 1.9083% (0.39 1.00 0.02 4.64) = 0.166% T HB VAL 75 - QG2 VAL 42 9.69 +/- 0.87 0.439% * 19.0825% (0.39 10.00 0.02 0.02) = 0.162% QG2 ILE 103 - QG2 VAL 42 7.11 +/- 0.62 0.825% * 3.8857% (0.79 1.00 0.02 0.02) = 0.062% QG2 ILE 119 - QG2 VAL 42 7.02 +/- 0.76 1.143% * 0.8728% (0.18 1.00 0.02 0.02) = 0.019% HG3 LYS+ 74 - QG2 VAL 42 10.70 +/- 1.04 0.208% * 3.7085% (0.76 1.00 0.02 0.02) = 0.015% QD1 ILE 103 - QG2 VAL 42 7.69 +/- 0.65 0.521% * 1.4714% (0.30 1.00 0.02 0.02) = 0.015% Distance limit 2.96 A violated in 5 structures by 0.34 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2476 (6.75, 0.07, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.96, support = 3.66, residual support = 14.6: T HZ2 TRP 27 - QD2 LEU 31 3.32 +/- 0.44 49.633% * 96.6867% (0.99 10.00 3.75 14.91) = 96.639% kept T HZ2 TRP 27 - QG2 VAL 43 3.46 +/- 0.71 50.367% * 3.3133% (0.07 10.00 1.01 6.23) = 3.361% kept Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2477 (6.64, 0.07, 21.81 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 3.21, residual support = 52.1: HE22 GLN 30 - QD2 LEU 31 3.96 +/- 0.10 84.691% * 99.1235% (0.90 3.21 52.14) = 99.992% kept HE22 GLN 30 - QG2 VAL 43 5.57 +/- 0.94 15.079% * 0.0419% (0.06 0.02 0.02) = 0.008% HD22 ASN 69 - QD2 LEU 31 12.57 +/- 1.69 0.127% * 0.4461% (0.65 0.02 0.02) = 0.001% HN TRP 49 - QD2 LEU 31 18.70 +/- 0.55 0.008% * 0.3356% (0.49 0.02 0.02) = 0.000% HD22 ASN 69 - QG2 VAL 43 14.06 +/- 1.15 0.048% * 0.0302% (0.04 0.02 0.02) = 0.000% HN TRP 49 - QG2 VAL 43 13.89 +/- 0.36 0.048% * 0.0227% (0.03 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.27 A, kept. Peak 2478 (4.68, 0.06, 21.48 ppm): 6 chemical-shift based assignments, quality = 0.499, support = 3.0, residual support = 60.4: O T HA VAL 43 - QG2 VAL 43 2.16 +/- 0.09 99.472% * 99.3737% (0.50 10.00 3.00 60.39) = 99.999% kept T HA VAL 43 - QD2 LEU 31 5.51 +/- 0.60 0.460% * 0.2851% (0.14 10.00 0.02 0.02) = 0.001% HA HIS 22 - QG2 VAL 43 8.07 +/- 0.80 0.052% * 0.1356% (0.68 1.00 0.02 0.02) = 0.000% HA HIS 22 - QD2 LEU 31 10.43 +/- 0.61 0.009% * 0.0389% (0.20 1.00 0.02 0.02) = 0.000% HA ASN 69 - QG2 VAL 43 13.32 +/- 0.39 0.002% * 0.1295% (0.65 1.00 0.02 0.02) = 0.000% HA ASN 69 - QD2 LEU 31 11.31 +/- 0.85 0.005% * 0.0371% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2479 (6.34, 0.06, 21.48 ppm): 2 chemical-shift based assignments, quality = 0.182, support = 2.52, residual support = 14.0: T HZ3 TRP 27 - QD2 LEU 31 2.31 +/- 0.32 72.614% * 75.2875% (0.14 10.00 2.60 14.91) = 88.984% kept HZ3 TRP 27 - QG2 VAL 43 2.91 +/- 0.53 27.386% * 24.7125% (0.50 1.00 1.88 6.23) = 11.016% kept Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 2480 (8.05, 2.39, 33.78 ppm): 5 chemical-shift based assignments, quality = 0.912, support = 4.32, residual support = 41.6: HN GLN 32 - QG GLN 32 3.49 +/- 0.66 91.922% * 83.9848% (0.92 4.33 42.26) = 98.410% kept HN ALA 34 - QG GLN 32 5.62 +/- 0.30 8.063% * 15.4718% (0.22 3.31 0.49) = 1.590% kept HN SER 85 - QG GLN 32 18.37 +/- 1.30 0.005% * 0.4051% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QG GLN 32 16.93 +/- 1.17 0.008% * 0.0648% (0.15 0.02 0.02) = 0.000% HN THR 94 - QG GLN 32 20.70 +/- 0.94 0.003% * 0.0735% (0.18 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.01 A, kept. Peak 2481 (8.05, 2.11, 27.95 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 4.16, residual support = 42.3: O HN GLN 32 - QB GLN 32 2.18 +/- 0.13 99.306% * 99.2158% (0.92 4.16 42.26) = 99.999% kept HN ALA 34 - QB GLN 32 5.06 +/- 0.14 0.693% * 0.1151% (0.22 0.02 0.49) = 0.001% HN SER 85 - QB GLN 32 17.39 +/- 0.52 0.000% * 0.4988% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QB GLN 32 15.66 +/- 0.33 0.001% * 0.0798% (0.15 0.02 0.02) = 0.000% HN THR 94 - QB GLN 32 19.62 +/- 0.49 0.000% * 0.0905% (0.18 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 2484 (8.32, 4.00, 59.42 ppm): 18 chemical-shift based assignments, quality = 0.21, support = 6.14, residual support = 70.8: O HN GLU- 29 - HA GLU- 29 2.72 +/- 0.02 82.694% * 27.6023% (0.14 6.26 93.25) = 67.173% kept O HN GLN 30 - HA GLU- 29 3.56 +/- 0.03 16.480% * 67.6706% (0.36 5.91 24.87) = 32.820% kept HN GLN 30 - HA GLN 32 6.75 +/- 0.14 0.358% * 0.3517% (0.55 0.02 1.72) = 0.004% HN GLN 30 - HA LYS+ 33 7.70 +/- 0.20 0.162% * 0.3619% (0.57 0.02 0.02) = 0.002% HN GLU- 29 - HA GLN 32 7.35 +/- 0.21 0.216% * 0.1356% (0.21 0.02 0.43) = 0.001% HN GLU- 29 - HA LYS+ 33 9.32 +/- 0.24 0.052% * 0.1395% (0.22 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 33 13.84 +/- 2.11 0.009% * 0.4172% (0.65 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 32 12.09 +/- 0.46 0.011% * 0.3189% (0.50 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 13.61 +/- 0.33 0.005% * 0.3282% (0.51 0.02 0.02) = 0.000% HN GLU- 14 - HA GLU- 29 16.25 +/- 1.81 0.003% * 0.2639% (0.41 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 17.66 +/- 2.00 0.002% * 0.4054% (0.63 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 16.85 +/- 1.32 0.002% * 0.3619% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 17.49 +/- 1.82 0.001% * 0.3517% (0.55 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 15.71 +/- 0.44 0.002% * 0.2076% (0.32 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 16.25 +/- 0.45 0.002% * 0.2076% (0.32 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 17.49 +/- 0.57 0.001% * 0.3189% (0.50 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 20.85 +/- 0.52 0.000% * 0.3282% (0.51 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 19.97 +/- 1.53 0.001% * 0.2289% (0.36 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2485 (8.04, 4.00, 59.42 ppm): 12 chemical-shift based assignments, quality = 0.382, support = 3.98, residual support = 39.6: O HN GLN 32 - HA GLN 32 2.72 +/- 0.02 79.953% * 41.6794% (0.39 4.11 42.26) = 93.102% kept HN GLN 32 - HA GLU- 29 3.48 +/- 0.18 18.584% * 9.5784% (0.25 1.45 0.43) = 4.973% kept HN GLN 32 - HA LYS+ 33 5.30 +/- 0.04 1.459% * 47.2398% (0.40 4.52 12.68) = 1.925% kept HN SER 85 - HA GLU- 29 17.61 +/- 0.44 0.001% * 0.2153% (0.41 0.02 0.02) = 0.000% HN SER 85 - HA GLN 32 19.39 +/- 0.54 0.001% * 0.3309% (0.63 0.02 0.02) = 0.000% HN SER 85 - HA LYS+ 33 22.53 +/- 0.50 0.000% * 0.3405% (0.65 0.02 0.02) = 0.000% HN THR 94 - HA GLN 32 21.57 +/- 0.53 0.000% * 0.1745% (0.33 0.02 0.02) = 0.000% HN THR 94 - HA GLU- 29 20.63 +/- 0.46 0.000% * 0.1135% (0.22 0.02 0.02) = 0.000% HN THR 94 - HA LYS+ 33 22.68 +/- 0.47 0.000% * 0.1795% (0.34 0.02 0.02) = 0.000% HN GLU- 79 - HA GLU- 29 18.07 +/- 0.17 0.001% * 0.0360% (0.07 0.02 0.02) = 0.000% HN GLU- 79 - HA GLN 32 21.51 +/- 0.28 0.000% * 0.0553% (0.11 0.02 0.02) = 0.000% HN GLU- 79 - HA LYS+ 33 23.11 +/- 0.37 0.000% * 0.0569% (0.11 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 2486 (7.94, 4.01, 59.34 ppm): 12 chemical-shift based assignments, quality = 0.662, support = 5.7, residual support = 151.8: O HN LYS+ 33 - HA LYS+ 33 2.85 +/- 0.02 76.859% * 83.2877% (0.69 5.78 158.87) = 95.174% kept O HN LYS+ 33 - HA GLN 32 3.55 +/- 0.01 20.789% * 15.6035% (0.18 4.21 12.68) = 4.823% kept HN LYS+ 33 - HA GLU- 29 5.14 +/- 0.25 2.332% * 0.0805% (0.19 0.02 0.02) = 0.003% HN CYS 21 - HA GLU- 29 12.31 +/- 0.28 0.012% * 0.1051% (0.25 0.02 0.02) = 0.000% HN CYS 21 - HA LYS+ 33 15.42 +/- 0.46 0.003% * 0.3765% (0.90 0.02 0.02) = 0.000% HN CYS 21 - HA GLN 32 15.41 +/- 0.33 0.003% * 0.0968% (0.23 0.02 0.02) = 0.000% HN ILE 119 - HA LYS+ 33 23.60 +/- 0.61 0.000% * 0.1882% (0.45 0.02 0.02) = 0.000% HN ILE 89 - HA LYS+ 33 22.56 +/- 0.35 0.000% * 0.1047% (0.25 0.02 0.02) = 0.000% HN ILE 89 - HA GLU- 29 18.97 +/- 0.28 0.001% * 0.0292% (0.07 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 32 19.75 +/- 0.45 0.001% * 0.0269% (0.06 0.02 0.02) = 0.000% HN ILE 119 - HA GLN 32 23.76 +/- 0.53 0.000% * 0.0484% (0.12 0.02 0.02) = 0.000% HN ILE 119 - HA GLU- 29 25.32 +/- 0.56 0.000% * 0.0525% (0.13 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2487 (7.29, 1.86, 32.27 ppm): 4 chemical-shift based assignments, quality = 0.438, support = 0.02, residual support = 0.02: HE3 TRP 27 - QB LYS+ 33 8.26 +/- 0.33 89.817% * 5.4417% (0.14 0.02 0.02) = 59.051% kept QD PHE 60 - QB LYS+ 33 12.64 +/- 0.63 7.406% * 37.1179% (0.92 0.02 0.02) = 33.211% kept HN LYS+ 66 - QB LYS+ 33 15.52 +/- 0.51 2.123% * 18.0271% (0.45 0.02 0.02) = 4.625% kept HN LYS+ 81 - QB LYS+ 33 18.79 +/- 0.58 0.654% * 39.4132% (0.98 0.02 0.02) = 3.114% kept Distance limit 3.56 A violated in 20 structures by 4.55 A, eliminated. Peak unassigned. Peak 2488 (7.95, 1.86, 32.27 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.75, residual support = 158.9: O HN LYS+ 33 - QB LYS+ 33 2.25 +/- 0.30 99.994% * 99.7333% (0.97 5.75 158.87) = 100.000% kept HN CYS 21 - QB LYS+ 33 11.78 +/- 0.48 0.006% * 0.2037% (0.57 0.02 0.02) = 0.000% HN ILE 119 - QB LYS+ 33 19.97 +/- 0.61 0.000% * 0.0630% (0.18 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 2489 (8.07, 1.86, 32.27 ppm): 5 chemical-shift based assignments, quality = 0.916, support = 5.94, residual support = 46.7: HN ALA 34 - QB LYS+ 33 2.81 +/- 0.15 94.493% * 68.0661% (0.92 6.00 47.59) = 97.375% kept HN GLN 32 - QB LYS+ 33 4.66 +/- 0.31 5.503% * 31.5110% (0.65 3.96 12.68) = 2.625% kept HN LEU 80 - QB LYS+ 33 16.78 +/- 0.54 0.002% * 0.2054% (0.84 0.02 0.02) = 0.000% HN SER 85 - QB LYS+ 33 19.20 +/- 0.52 0.001% * 0.0684% (0.28 0.02 0.02) = 0.000% HN CYS 53 - QB LYS+ 33 23.80 +/- 0.61 0.000% * 0.1491% (0.61 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2490 (8.63, 1.86, 32.27 ppm): 4 chemical-shift based assignments, quality = 0.338, support = 0.02, residual support = 0.02: HN GLY 16 - QB LYS+ 33 9.93 +/- 1.14 88.212% * 8.4971% (0.20 0.02 0.02) = 69.739% kept HN ILE 103 - QB LYS+ 33 15.21 +/- 0.53 7.739% * 24.3087% (0.57 0.02 0.02) = 17.504% kept HN SER 82 - QB LYS+ 33 18.36 +/- 0.65 2.711% * 34.3809% (0.80 0.02 0.02) = 8.672% kept HN GLN 90 - QB LYS+ 33 20.69 +/- 1.00 1.338% * 32.8133% (0.76 0.02 0.02) = 4.085% kept Distance limit 3.75 A violated in 20 structures by 5.96 A, eliminated. Peak unassigned. Peak 2491 (4.02, 1.55, 25.23 ppm): 24 chemical-shift based assignments, quality = 0.526, support = 5.53, residual support = 158.8: O HA LYS+ 33 - HG2 LYS+ 33 3.75 +/- 0.36 85.715% * 94.2459% (0.53 5.53 158.87) = 99.938% kept HB2 SER 37 - HG2 LYS+ 33 6.49 +/- 1.23 6.413% * 0.5409% (0.84 0.02 0.02) = 0.043% HA GLU- 29 - HG2 LYS+ 33 7.50 +/- 1.27 2.131% * 0.2431% (0.38 0.02 0.02) = 0.006% HA VAL 70 - HG2 LYS+ 33 8.92 +/- 1.71 0.956% * 0.5409% (0.84 0.02 0.02) = 0.006% HB2 SER 82 - QG LYS+ 81 6.40 +/- 0.64 4.436% * 0.0862% (0.13 0.02 12.56) = 0.005% HA1 GLY 16 - HG2 LYS+ 33 12.31 +/- 1.31 0.106% * 0.3152% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HG2 LYS+ 33 11.64 +/- 1.15 0.132% * 0.2209% (0.34 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 106 13.99 +/- 0.65 0.035% * 0.3281% (0.51 0.02 0.02) = 0.000% HA VAL 70 - HG2 LYS+ 106 16.25 +/- 0.42 0.015% * 0.3281% (0.51 0.02 0.02) = 0.000% HA GLU- 29 - QG LYS+ 81 16.85 +/- 0.49 0.012% * 0.1164% (0.18 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 106 17.97 +/- 1.50 0.009% * 0.1092% (0.17 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 33 23.44 +/- 1.70 0.002% * 0.5409% (0.84 0.02 0.02) = 0.000% HA VAL 18 - QG LYS+ 81 17.62 +/- 0.51 0.009% * 0.1058% (0.16 0.02 0.02) = 0.000% HA VAL 18 - HG2 LYS+ 106 18.67 +/- 0.65 0.006% * 0.1340% (0.21 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 33 20.00 +/- 1.32 0.004% * 0.1801% (0.28 0.02 0.02) = 0.000% HB2 SER 37 - HG2 LYS+ 106 21.99 +/- 0.70 0.002% * 0.3281% (0.51 0.02 0.02) = 0.000% HA VAL 70 - QG LYS+ 81 22.23 +/- 0.32 0.002% * 0.2590% (0.40 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 LYS+ 106 21.63 +/- 0.73 0.003% * 0.2066% (0.32 0.02 0.02) = 0.000% HA GLU- 29 - HG2 LYS+ 106 21.14 +/- 0.85 0.003% * 0.1474% (0.23 0.02 0.02) = 0.000% HA GLN 116 - QG LYS+ 81 23.30 +/- 0.60 0.002% * 0.2590% (0.40 0.02 0.02) = 0.000% HA LYS+ 33 - QG LYS+ 81 21.92 +/- 0.51 0.002% * 0.1631% (0.25 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 LYS+ 106 22.74 +/- 1.40 0.002% * 0.1912% (0.30 0.02 0.02) = 0.000% HB2 SER 37 - QG LYS+ 81 25.31 +/- 0.53 0.001% * 0.2590% (0.40 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 81 23.76 +/- 0.64 0.001% * 0.1509% (0.23 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.21 A, kept. Peak 2492 (0.79, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 4.48, residual support = 115.3: T QD1 ILE 56 - QG2 ILE 56 3.09 +/- 0.44 99.699% * 99.6085% (0.98 10.00 4.48 115.30) = 100.000% kept QD2 LEU 73 - QG2 ILE 56 9.41 +/- 1.20 0.214% * 0.0814% (0.80 1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - QG2 ILE 56 13.14 +/- 0.56 0.022% * 0.1568% (0.15 10.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QG2 ILE 56 13.96 +/- 0.72 0.015% * 0.0738% (0.73 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - QG2 ILE 56 11.72 +/- 0.69 0.043% * 0.0138% (0.14 1.00 0.02 0.02) = 0.000% HG LEU 31 - QG2 ILE 56 15.69 +/- 0.97 0.008% * 0.0657% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.67 A violated in 0 structures by 0.51 A, kept. Peak 2493 (4.17, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 0.02, residual support = 0.02: T HA CYS 53 - QG2 ILE 56 2.38 +/- 0.44 99.953% * 49.9558% (0.99 10.00 0.02 0.02) = 99.993% kept T HA ILE 19 - QG2 ILE 56 12.65 +/- 0.92 0.007% * 42.0992% (0.84 10.00 0.02 0.02) = 0.006% HA GLU- 114 - QG2 ILE 56 9.74 +/- 0.40 0.038% * 1.2568% (0.25 1.00 0.02 0.02) = 0.001% HA THR 26 - QG2 ILE 56 18.30 +/- 0.98 0.001% * 2.8535% (0.57 1.00 0.02 0.02) = 0.000% HA GLU- 25 - QG2 ILE 56 19.16 +/- 0.95 0.001% * 3.0570% (0.61 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 ILE 56 18.41 +/- 1.94 0.001% * 0.7777% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2494 (4.45, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 0.73, support = 1.63, residual support = 9.46: HA ALA 110 - QG2 ILE 56 3.59 +/- 0.42 76.356% * 12.4908% (0.65 0.75 6.68) = 69.406% kept HA PHE 55 - QG2 ILE 56 5.72 +/- 0.24 4.846% * 86.3447% (0.92 3.63 15.84) = 30.448% kept HA THR 46 - QG2 ILE 56 4.85 +/- 0.63 18.432% * 0.1019% (0.20 0.02 0.02) = 0.137% HA GLN 90 - QG2 ILE 56 10.38 +/- 0.74 0.161% * 0.3935% (0.76 0.02 0.02) = 0.005% HA VAL 42 - QG2 ILE 56 10.47 +/- 0.71 0.154% * 0.4123% (0.80 0.02 0.02) = 0.005% HA GLN 17 - QG2 ILE 56 12.58 +/- 0.71 0.050% * 0.1284% (0.25 0.02 0.02) = 0.000% HA SER 37 - QG2 ILE 56 22.39 +/- 0.73 0.001% * 0.1284% (0.25 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 3 structures by 0.39 A, kept. Peak 2495 (6.89, 1.27, 17.92 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 0.02, residual support = 0.02: HN LYS+ 65 - QG2 ILE 56 10.78 +/- 0.74 100.000% *100.0000% (0.73 0.02 0.02) = 100.000% kept Distance limit 2.88 A violated in 20 structures by 7.91 A, eliminated. Peak unassigned. Peak 2496 (7.40, 1.27, 17.92 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.79, residual support = 20.0: HN ALA 57 - QG2 ILE 56 3.15 +/- 0.62 99.761% * 99.0191% (0.92 4.79 19.99) = 99.999% kept HE21 GLN 116 - QG2 ILE 56 10.55 +/- 0.92 0.107% * 0.3886% (0.87 0.02 0.02) = 0.000% HN ALA 120 - QG2 ILE 56 11.01 +/- 0.50 0.085% * 0.2181% (0.49 0.02 0.02) = 0.000% HE21 GLN 90 - QG2 ILE 56 12.94 +/- 1.32 0.046% * 0.3742% (0.84 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.13 A, kept. Peak 2497 (7.60, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.76, residual support = 115.3: HN ILE 56 - QG2 ILE 56 2.86 +/- 0.26 96.482% * 98.3087% (0.65 5.76 115.30) = 99.995% kept HN LYS+ 111 - QG2 ILE 56 5.57 +/- 0.53 1.959% * 0.1467% (0.28 0.02 2.28) = 0.003% QE PHE 60 - QG2 ILE 56 6.37 +/- 0.81 1.313% * 0.1044% (0.20 0.02 0.02) = 0.001% HN LEU 63 - QG2 ILE 56 8.27 +/- 0.63 0.218% * 0.4032% (0.76 0.02 0.02) = 0.001% HZ2 TRP 87 - QG2 ILE 56 13.76 +/- 0.76 0.010% * 0.4032% (0.76 0.02 0.02) = 0.000% HN ALA 84 - QG2 ILE 56 12.91 +/- 0.72 0.015% * 0.1467% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - QG2 ILE 56 16.46 +/- 0.94 0.003% * 0.4870% (0.92 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.11 A, kept. Peak 2498 (3.86, 1.28, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.804, support = 2.93, residual support = 10.7: T HB THR 39 - QB ALA 34 2.70 +/- 0.36 94.458% * 99.4428% (0.80 10.00 2.93 10.69) = 99.996% kept HB3 SER 37 - QB ALA 34 4.71 +/- 0.22 3.935% * 0.0847% (0.69 1.00 0.02 0.02) = 0.004% HA GLN 30 - QB ALA 34 5.48 +/- 0.27 1.579% * 0.0540% (0.44 1.00 0.02 0.02) = 0.001% QB SER 13 - QB ALA 34 13.21 +/- 1.95 0.016% * 0.1024% (0.83 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QB ALA 34 15.33 +/- 0.69 0.004% * 0.1099% (0.89 1.00 0.02 0.02) = 0.000% HA ILE 89 - QB ALA 34 16.14 +/- 0.27 0.003% * 0.0847% (0.69 1.00 0.02 0.02) = 0.000% HB THR 118 - QB ALA 34 14.98 +/- 0.36 0.004% * 0.0416% (0.34 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 34 22.94 +/- 0.31 0.000% * 0.0628% (0.51 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - QB ALA 34 19.27 +/- 0.55 0.001% * 0.0171% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2499 (3.63, 1.28, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.651, support = 0.75, residual support = 4.94: HA LEU 31 - QB ALA 34 2.44 +/- 0.24 100.000% *100.0000% (0.65 0.75 4.94) = 100.000% kept Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2500 (0.77, 1.28, 18.57 ppm): 7 chemical-shift based assignments, quality = 0.749, support = 2.96, residual support = 9.41: T QG1 VAL 41 - QB ALA 34 1.99 +/- 0.10 98.956% * 98.5777% (0.75 10.00 2.96 9.41) = 99.999% kept HG LEU 31 - QB ALA 34 5.11 +/- 0.62 0.698% * 0.1089% (0.83 1.00 0.02 4.94) = 0.001% QD2 LEU 73 - QB ALA 34 5.79 +/- 0.36 0.182% * 0.0945% (0.72 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - QB ALA 34 5.90 +/- 0.32 0.156% * 0.0763% (0.58 1.00 0.02 0.02) = 0.000% T QG2 VAL 18 - QB ALA 34 10.22 +/- 0.45 0.006% * 0.4852% (0.37 10.00 0.02 0.02) = 0.000% T QD1 ILE 56 - QB ALA 34 14.99 +/- 0.42 0.001% * 0.6209% (0.47 10.00 0.02 0.02) = 0.000% QG2 THR 46 - QB ALA 34 13.76 +/- 0.54 0.001% * 0.0364% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 2501 (8.38, 1.28, 18.57 ppm): 4 chemical-shift based assignments, quality = 0.616, support = 3.28, residual support = 18.4: HN ASN 35 - QB ALA 34 2.95 +/- 0.05 99.912% * 98.5851% (0.62 3.28 18.35) = 100.000% kept HN PHE 97 - QB ALA 34 9.78 +/- 0.22 0.076% * 0.2704% (0.28 0.02 0.02) = 0.000% HN ALA 12 - QB ALA 34 16.03 +/- 3.00 0.010% * 0.8741% (0.89 0.02 0.02) = 0.000% HN LEU 115 - QB ALA 34 18.01 +/- 0.42 0.002% * 0.2704% (0.28 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2502 (8.09, 1.28, 18.57 ppm): 4 chemical-shift based assignments, quality = 0.58, support = 3.83, residual support = 26.1: O HN ALA 34 - QB ALA 34 1.98 +/- 0.07 99.997% * 98.4207% (0.58 3.83 26.11) = 100.000% kept HN THR 26 - QB ALA 34 11.62 +/- 0.20 0.002% * 0.2209% (0.25 0.02 0.02) = 0.000% HN LEU 80 - QB ALA 34 15.55 +/- 0.39 0.000% * 0.6071% (0.69 0.02 0.02) = 0.000% HN CYS 53 - QB ALA 34 20.49 +/- 0.39 0.000% * 0.7514% (0.85 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 2503 (8.08, 4.13, 54.46 ppm): 8 chemical-shift based assignments, quality = 0.865, support = 3.63, residual support = 26.1: O HN ALA 34 - HA ALA 34 2.76 +/- 0.01 99.652% * 98.3410% (0.87 3.63 26.11) = 99.999% kept HN GLN 32 - HA ALA 34 7.10 +/- 0.10 0.346% * 0.1562% (0.25 0.02 0.49) = 0.001% HN LEU 80 - HA ALA 34 20.57 +/- 0.48 0.001% * 0.5605% (0.89 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 34 26.29 +/- 0.48 0.000% * 0.5314% (0.85 0.02 0.02) = 0.000% HN ALA 34 - HA ALA 124 21.32 +/- 1.35 0.001% * 0.1245% (0.20 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 124 27.32 +/- 0.67 0.000% * 0.1220% (0.19 0.02 0.02) = 0.000% HN GLN 32 - HA ALA 124 25.28 +/- 1.30 0.000% * 0.0359% (0.06 0.02 0.02) = 0.000% HN LEU 80 - HA ALA 124 32.38 +/- 0.96 0.000% * 0.1287% (0.21 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2504 (3.87, 4.13, 54.46 ppm): 16 chemical-shift based assignments, quality = 0.879, support = 2.96, residual support = 10.7: HB THR 39 - HA ALA 34 2.03 +/- 0.13 92.597% * 95.9058% (0.88 2.96 10.69) = 99.945% kept HB3 SER 37 - HA ALA 34 3.17 +/- 0.27 7.349% * 0.6603% (0.89 0.02 0.02) = 0.055% HA GLN 30 - HA ALA 34 7.23 +/- 0.33 0.050% * 0.1159% (0.16 0.02 0.02) = 0.000% QB SER 13 - HA ALA 34 14.81 +/- 2.39 0.001% * 0.6386% (0.87 0.02 0.02) = 0.000% HB THR 118 - HA ALA 124 14.00 +/- 0.47 0.001% * 0.1161% (0.16 0.02 0.02) = 0.000% HB THR 118 - HA ALA 34 19.54 +/- 0.38 0.000% * 0.5057% (0.69 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 34 20.57 +/- 0.85 0.000% * 0.4805% (0.65 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 34 21.73 +/- 0.33 0.000% * 0.6603% (0.89 0.02 0.02) = 0.000% HB THR 39 - HA ALA 124 17.51 +/- 1.37 0.000% * 0.1489% (0.20 0.02 0.02) = 0.000% HB3 SER 37 - HA ALA 124 19.74 +/- 1.54 0.000% * 0.1516% (0.21 0.02 0.02) = 0.000% QB SER 13 - HA ALA 124 24.41 +/- 1.71 0.000% * 0.1466% (0.20 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 124 26.91 +/- 0.88 0.000% * 0.1516% (0.21 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 34 29.35 +/- 0.39 0.000% * 0.1473% (0.20 0.02 0.02) = 0.000% HA GLN 30 - HA ALA 124 24.62 +/- 1.37 0.000% * 0.0266% (0.04 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 124 33.27 +/- 0.99 0.000% * 0.1103% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 124 30.57 +/- 0.77 0.000% * 0.0338% (0.05 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2505 (4.39, 2.95, 38.12 ppm): 18 chemical-shift based assignments, quality = 0.897, support = 4.03, residual support = 54.1: O T HA ASN 35 - HB2 ASN 35 2.75 +/- 0.04 99.809% * 97.5620% (0.90 10.00 4.03 54.07) = 99.999% kept T HA LEU 40 - HB2 ASN 35 9.31 +/- 0.61 0.073% * 0.7037% (0.65 10.00 0.02 0.02) = 0.001% HA LYS+ 99 - HB2 ASN 35 9.04 +/- 0.78 0.090% * 0.0831% (0.76 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HB2 ASN 28 12.03 +/- 0.32 0.015% * 0.3035% (0.28 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 35 16.86 +/- 1.59 0.002% * 0.4877% (0.45 10.00 0.02 0.02) = 0.000% T HA LEU 40 - HB2 ASN 28 15.25 +/- 0.35 0.003% * 0.2189% (0.20 10.00 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 28 17.34 +/- 1.07 0.002% * 0.1517% (0.14 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 ASN 28 15.16 +/- 0.41 0.004% * 0.0259% (0.24 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 35 21.59 +/- 1.19 0.000% * 0.1066% (0.98 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 35 20.18 +/- 2.43 0.001% * 0.0488% (0.45 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 28 20.50 +/- 2.40 0.001% * 0.0152% (0.14 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 35 26.78 +/- 1.34 0.000% * 0.1004% (0.92 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 35 25.85 +/- 0.90 0.000% * 0.0530% (0.49 1.00 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 28 25.40 +/- 1.00 0.000% * 0.0312% (0.29 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 28 26.51 +/- 1.13 0.000% * 0.0332% (0.30 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 28 25.11 +/- 0.53 0.000% * 0.0165% (0.15 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 35 30.06 +/- 0.72 0.000% * 0.0447% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 28 31.14 +/- 0.38 0.000% * 0.0139% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2506 (8.35, 2.95, 38.12 ppm): 10 chemical-shift based assignments, quality = 0.566, support = 5.57, residual support = 54.1: O HN ASN 35 - HB2 ASN 35 2.63 +/- 0.59 99.869% * 98.6025% (0.57 5.57 54.07) = 100.000% kept HN LYS+ 99 - HB2 ASN 35 10.21 +/- 0.69 0.044% * 0.3543% (0.57 0.02 0.02) = 0.000% HN ASN 35 - HB2 ASN 28 9.91 +/- 0.22 0.072% * 0.1102% (0.18 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 35 16.12 +/- 1.95 0.005% * 0.3046% (0.49 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASN 28 15.38 +/- 0.37 0.005% * 0.1102% (0.18 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 35 18.98 +/- 2.18 0.001% * 0.2134% (0.34 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 28 20.37 +/- 1.88 0.001% * 0.0947% (0.15 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 28 19.15 +/- 1.76 0.001% * 0.0664% (0.11 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 35 21.52 +/- 4.22 0.001% * 0.1096% (0.18 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 28 21.88 +/- 4.09 0.001% * 0.0341% (0.05 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.10 A, kept. Peak 2508 (7.37, 2.95, 38.12 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.59, residual support = 54.1: O HD21 ASN 35 - HB2 ASN 35 2.53 +/- 0.44 99.883% * 98.4646% (1.00 3.59 54.07) = 100.000% kept HD21 ASN 35 - HB2 ASN 28 9.32 +/- 0.77 0.106% * 0.1706% (0.31 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 28 13.24 +/- 0.59 0.008% * 0.1304% (0.24 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 35 19.98 +/- 1.01 0.001% * 0.4191% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 35 19.25 +/- 0.61 0.001% * 0.1525% (0.28 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 28 19.42 +/- 2.57 0.001% * 0.0425% (0.08 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 35 25.24 +/- 1.38 0.000% * 0.1367% (0.25 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 28 24.39 +/- 0.50 0.000% * 0.1035% (0.19 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 28 22.04 +/- 0.46 0.000% * 0.0474% (0.09 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 35 30.39 +/- 0.92 0.000% * 0.3326% (0.61 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2509 (3.98, 2.95, 38.12 ppm): 24 chemical-shift based assignments, quality = 0.95, support = 2.35, residual support = 7.9: T HA GLN 32 - HB2 ASN 35 3.30 +/- 0.52 66.258% * 88.6177% (0.99 10.00 2.22 6.78) = 95.322% kept T HA GLU- 29 - HB2 ASN 28 3.79 +/- 0.06 30.299% * 9.4871% (0.11 10.00 4.86 30.87) = 4.667% kept T HA LYS+ 33 - HB2 ASN 35 5.69 +/- 0.26 2.377% * 0.1991% (0.22 10.00 0.02 0.69) = 0.008% T HA GLN 32 - HB2 ASN 28 7.17 +/- 0.29 0.716% * 0.2757% (0.31 10.00 0.02 0.02) = 0.003% T HA GLU- 29 - HB2 ASN 35 8.60 +/- 0.63 0.196% * 0.3050% (0.34 10.00 0.02 0.02) = 0.001% T HA LYS+ 33 - HB2 ASN 28 10.33 +/- 0.21 0.075% * 0.0619% (0.07 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 28 11.27 +/- 1.10 0.047% * 0.0125% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 35 21.83 +/- 0.97 0.001% * 0.4008% (0.45 10.00 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 28 13.78 +/- 0.65 0.013% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 35 17.56 +/- 0.92 0.003% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 28 17.79 +/- 0.43 0.003% * 0.0273% (0.30 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 28 23.32 +/- 0.51 0.001% * 0.1247% (0.14 10.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 35 19.46 +/- 1.43 0.002% * 0.0401% (0.45 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 35 22.23 +/- 0.97 0.001% * 0.0876% (0.98 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 35 19.67 +/- 1.62 0.002% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 35 19.48 +/- 1.02 0.002% * 0.0336% (0.38 1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 28 16.46 +/- 0.42 0.005% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 28 22.05 +/- 0.68 0.001% * 0.0232% (0.26 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 35 28.57 +/- 1.10 0.000% * 0.0747% (0.84 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 28 21.29 +/- 0.97 0.001% * 0.0104% (0.12 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 35 30.32 +/- 0.87 0.000% * 0.0876% (0.98 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 28 25.74 +/- 0.47 0.000% * 0.0273% (0.30 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 35 23.65 +/- 0.83 0.001% * 0.0121% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 28 27.40 +/- 0.66 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2510 (2.15, 2.86, 38.12 ppm): 6 chemical-shift based assignments, quality = 0.991, support = 4.86, residual support = 45.8: QB GLU- 36 - HB3 ASN 35 4.05 +/- 0.09 98.172% * 98.6094% (0.99 4.86 45.80) = 99.997% kept HB3 GLU- 29 - HB3 ASN 35 10.33 +/- 0.55 0.393% * 0.3782% (0.92 0.02 0.02) = 0.002% HB2 LYS+ 38 - HB3 ASN 35 8.40 +/- 0.17 1.234% * 0.0718% (0.18 0.02 0.02) = 0.001% HG3 GLU- 29 - HB3 ASN 35 11.56 +/- 0.52 0.196% * 0.2320% (0.57 0.02 0.02) = 0.000% HB3 GLU- 79 - HB3 ASN 35 22.01 +/- 0.74 0.004% * 0.3954% (0.97 0.02 0.02) = 0.000% HB2 GLN 90 - HB3 ASN 35 26.72 +/- 0.75 0.001% * 0.3131% (0.76 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.23 A, kept. Peak 2511 (2.15, 2.95, 38.12 ppm): 12 chemical-shift based assignments, quality = 0.759, support = 5.15, residual support = 41.4: QB GLU- 36 - HB2 ASN 35 4.78 +/- 0.26 29.888% * 68.9349% (0.99 1.00 5.28 45.80) = 70.282% kept HG3 GLU- 29 - HB2 ASN 28 4.40 +/- 0.57 53.561% * 11.4677% (0.18 1.00 4.95 30.87) = 20.952% kept HB3 GLU- 29 - HB2 ASN 28 5.51 +/- 0.46 14.937% * 17.1914% (0.29 1.00 4.55 30.87) = 8.760% kept HB3 GLU- 29 - HB2 ASN 35 10.57 +/- 0.60 0.240% * 0.2431% (0.92 1.00 0.02 0.02) = 0.002% HB2 LYS+ 38 - HB2 ASN 35 8.40 +/- 0.26 0.944% * 0.0461% (0.18 1.00 0.02 0.02) = 0.001% T HB3 GLU- 79 - HB2 ASN 28 13.51 +/- 0.64 0.055% * 0.7906% (0.30 10.00 0.02 0.02) = 0.001% HG3 GLU- 29 - HB2 ASN 35 11.76 +/- 0.77 0.128% * 0.1491% (0.57 1.00 0.02 0.02) = 0.001% QB GLU- 36 - HB2 ASN 28 10.64 +/- 0.29 0.227% * 0.0812% (0.31 1.00 0.02 0.02) = 0.001% T HB2 GLN 90 - HB2 ASN 28 20.28 +/- 1.01 0.005% * 0.6261% (0.24 10.00 0.02 0.02) = 0.000% HB3 GLU- 79 - HB2 ASN 35 21.69 +/- 1.09 0.003% * 0.2542% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLN 90 - HB2 ASN 35 26.06 +/- 1.00 0.001% * 0.2013% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 ASN 28 17.48 +/- 0.24 0.011% * 0.0143% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.21 A, kept. Peak 2512 (4.00, 2.86, 38.12 ppm): 10 chemical-shift based assignments, quality = 0.514, support = 2.02, residual support = 6.39: HA GLN 32 - HB3 ASN 35 3.07 +/- 0.49 94.437% * 39.8029% (0.49 1.00 2.07 6.78) = 93.631% kept HA LYS+ 33 - HB3 ASN 35 5.14 +/- 0.23 5.273% * 48.4434% (0.92 1.00 1.33 0.69) = 6.363% kept HA GLU- 29 - HB3 ASN 35 8.41 +/- 0.48 0.256% * 0.7840% (0.99 1.00 0.02 0.02) = 0.005% T HA VAL 18 - HB3 ASN 35 17.78 +/- 0.89 0.003% * 7.8923% (1.00 10.00 0.02 0.02) = 0.001% HA VAL 70 - HB3 ASN 35 12.38 +/- 0.44 0.027% * 0.5117% (0.65 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 ASN 35 19.90 +/- 1.28 0.002% * 0.7892% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB3 ASN 35 22.97 +/- 0.69 0.001% * 0.4162% (0.53 1.00 0.02 0.02) = 0.000% HA GLN 116 - HB3 ASN 35 26.20 +/- 0.78 0.000% * 0.5117% (0.65 1.00 0.02 0.02) = 0.000% HA SER 48 - HB3 ASN 35 28.97 +/- 0.85 0.000% * 0.6045% (0.76 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 ASN 35 30.88 +/- 0.81 0.000% * 0.2441% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.02 A, kept. Peak 2513 (4.39, 2.86, 38.12 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 3.95, residual support = 54.1: O HA ASN 35 - HB3 ASN 35 3.00 +/- 0.02 99.821% * 97.1953% (0.90 3.95 54.07) = 99.999% kept HA LYS+ 99 - HB3 ASN 35 9.76 +/- 0.50 0.091% * 0.4195% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HB3 ASN 35 9.87 +/- 0.32 0.081% * 0.3551% (0.65 0.02 0.02) = 0.000% HA GLU- 15 - HB3 ASN 35 16.76 +/- 1.27 0.004% * 0.2461% (0.45 0.02 0.02) = 0.000% HA SER 13 - HB3 ASN 35 19.84 +/- 2.30 0.002% * 0.2461% (0.45 0.02 0.02) = 0.000% HA LEU 123 - HB3 ASN 35 22.06 +/- 1.37 0.001% * 0.5381% (0.98 0.02 0.02) = 0.000% HA ILE 56 - HB3 ASN 35 27.37 +/- 0.99 0.000% * 0.5068% (0.92 0.02 0.02) = 0.000% HA PRO 58 - HB3 ASN 35 26.29 +/- 0.72 0.000% * 0.2672% (0.49 0.02 0.02) = 0.000% HA ASP- 113 - HB3 ASN 35 30.78 +/- 0.71 0.000% * 0.2257% (0.41 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2514 (7.37, 2.86, 38.12 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.26, residual support = 54.1: O HD21 ASN 35 - HB3 ASN 35 2.68 +/- 0.36 99.998% * 98.8496% (1.00 3.26 54.07) = 100.000% kept HD2 HIS 22 - HB3 ASN 35 20.15 +/- 0.84 0.001% * 0.4632% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB3 ASN 35 19.54 +/- 0.61 0.001% * 0.1685% (0.28 0.02 0.02) = 0.000% HE21 GLN 90 - HB3 ASN 35 25.89 +/- 1.40 0.000% * 0.1511% (0.25 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASN 35 30.90 +/- 0.81 0.000% * 0.3676% (0.61 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2515 (7.76, 2.86, 38.12 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.91, residual support = 45.8: HN GLU- 36 - HB3 ASN 35 2.88 +/- 0.09 99.311% * 98.9717% (0.97 5.91 45.80) = 99.998% kept HN THR 39 - HB3 ASN 35 6.72 +/- 0.13 0.621% * 0.3112% (0.90 0.02 0.02) = 0.002% HN LYS+ 102 - HB3 ASN 35 10.36 +/- 1.12 0.058% * 0.2898% (0.84 0.02 0.02) = 0.000% HN TRP 27 - HB3 ASN 35 13.62 +/- 0.62 0.009% * 0.1071% (0.31 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 ASN 35 17.65 +/- 0.62 0.002% * 0.3203% (0.92 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2516 (8.37, 2.86, 38.12 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 5.59, residual support = 54.1: O HN ASN 35 - HB3 ASN 35 2.65 +/- 0.37 99.998% * 99.6792% (0.97 5.59 54.07) = 100.000% kept HN ALA 12 - HB3 ASN 35 21.10 +/- 4.23 0.002% * 0.3208% (0.87 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 2517 (6.53, 2.86, 38.12 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 3.26, residual support = 54.1: O HD22 ASN 35 - HB3 ASN 35 3.70 +/- 0.17 100.000% *100.0000% (0.99 3.26 54.07) = 100.000% kept Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2518 (7.77, 2.95, 38.12 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 6.05, residual support = 45.8: HN GLU- 36 - HB2 ASN 35 3.46 +/- 0.13 97.475% * 98.9280% (0.92 6.05 45.80) = 99.995% kept HN THR 39 - HB2 ASN 35 6.67 +/- 0.22 2.022% * 0.1863% (0.53 0.02 0.02) = 0.004% HN LYS+ 102 - HB2 ASN 35 9.54 +/- 1.29 0.324% * 0.3533% (1.00 0.02 0.02) = 0.001% HN GLU- 36 - HB2 ASN 28 11.13 +/- 0.25 0.091% * 0.1017% (0.29 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 28 12.59 +/- 0.26 0.044% * 0.0624% (0.18 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 ASN 28 15.27 +/- 1.20 0.015% * 0.1099% (0.31 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 35 16.96 +/- 0.95 0.008% * 0.2005% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB2 ASN 28 14.24 +/- 0.23 0.021% * 0.0580% (0.16 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.07 A, kept. Peak 2519 (4.09, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 4.88, residual support = 82.8: O T HA GLU- 36 - QB GLU- 36 2.45 +/- 0.18 99.991% * 99.4140% (0.84 10.00 4.88 82.81) = 100.000% kept T HA GLU- 36 - HB3 GLU- 29 12.15 +/- 0.41 0.007% * 0.3080% (0.26 10.00 0.02 0.02) = 0.000% HA LYS+ 66 - QB GLU- 36 19.63 +/- 0.63 0.000% * 0.0626% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 GLU- 29 18.05 +/- 0.62 0.001% * 0.0268% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - QB GLU- 36 22.65 +/- 0.44 0.000% * 0.0864% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 124 - QB GLU- 36 21.74 +/- 1.34 0.000% * 0.0367% (0.31 1.00 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 GLU- 29 23.44 +/- 0.84 0.000% * 0.0194% (0.16 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB GLU- 36 28.58 +/- 1.01 0.000% * 0.0265% (0.22 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 GLU- 29 28.86 +/- 1.28 0.000% * 0.0114% (0.10 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 GLU- 29 27.34 +/- 1.27 0.000% * 0.0082% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 2520 (7.93, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 3.71, residual support = 19.0: HN SER 37 - QB GLU- 36 3.23 +/- 0.21 86.595% * 95.6905% (0.45 3.72 19.01) = 99.954% kept HN LYS+ 33 - QB GLU- 36 4.58 +/- 0.17 11.192% * 0.3195% (0.28 0.02 0.02) = 0.043% HN LYS+ 33 - HB3 GLU- 29 6.08 +/- 0.34 2.106% * 0.0990% (0.09 0.02 0.02) = 0.003% HN CYS 21 - HB3 GLU- 29 11.24 +/- 0.45 0.053% * 0.3435% (0.30 0.02 0.02) = 0.000% HN SER 37 - HB3 GLU- 29 11.50 +/- 0.38 0.045% * 0.1596% (0.14 0.02 0.02) = 0.000% HN CYS 21 - QB GLU- 36 16.27 +/- 0.43 0.006% * 1.1089% (0.97 0.02 0.02) = 0.000% HN ILE 119 - QB GLU- 36 22.63 +/- 0.57 0.001% * 0.9967% (0.87 0.02 0.02) = 0.000% HN ILE 89 - QB GLU- 36 21.90 +/- 0.39 0.001% * 0.7433% (0.65 0.02 0.02) = 0.000% HN ILE 89 - HB3 GLU- 29 19.94 +/- 0.45 0.002% * 0.2303% (0.20 0.02 0.02) = 0.000% HN ILE 119 - HB3 GLU- 29 25.77 +/- 0.69 0.000% * 0.3088% (0.27 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.03 A, kept. Peak 2521 (7.77, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 7.31, residual support = 82.8: O HN GLU- 36 - QB GLU- 36 2.09 +/- 0.07 99.794% * 99.0365% (0.69 7.31 82.81) = 100.000% kept HN THR 39 - QB GLU- 36 5.95 +/- 0.25 0.192% * 0.1096% (0.28 0.02 0.02) = 0.000% HN LYS+ 102 - QB GLU- 36 12.66 +/- 1.02 0.002% * 0.3420% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - HB3 GLU- 29 10.01 +/- 0.35 0.009% * 0.0839% (0.21 0.02 0.02) = 0.000% HN THR 39 - HB3 GLU- 29 13.05 +/- 0.40 0.002% * 0.0340% (0.09 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 GLU- 29 17.63 +/- 1.38 0.000% * 0.1059% (0.27 0.02 0.02) = 0.000% HN ASP- 105 - QB GLU- 36 17.48 +/- 0.32 0.000% * 0.0983% (0.25 0.02 0.02) = 0.000% HD1 TRP 87 - QB GLU- 36 18.63 +/- 0.37 0.000% * 0.1217% (0.31 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 GLU- 29 16.27 +/- 0.42 0.000% * 0.0377% (0.10 0.02 0.02) = 0.000% HN ASP- 105 - HB3 GLU- 29 20.75 +/- 0.42 0.000% * 0.0305% (0.08 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2522 (7.78, 2.46, 36.40 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 4.84, residual support = 82.8: HN GLU- 36 - HG2 GLU- 36 3.52 +/- 0.45 99.969% * 98.3998% (0.28 4.84 82.81) = 100.000% kept HN LYS+ 102 - HG2 GLU- 36 14.30 +/- 1.12 0.028% * 0.6550% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HG2 GLU- 36 20.02 +/- 0.92 0.003% * 0.9452% (0.65 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2523 (7.77, 2.31, 36.40 ppm): 10 chemical-shift based assignments, quality = 0.687, support = 4.84, residual support = 82.8: HN GLU- 36 - HG3 GLU- 36 3.97 +/- 0.04 97.246% * 98.8115% (0.69 4.84 82.81) = 99.995% kept HN THR 39 - HG3 GLU- 36 7.88 +/- 1.12 2.569% * 0.1651% (0.28 0.02 0.02) = 0.004% HN LYS+ 102 - HG3 GLU- 36 15.17 +/- 1.14 0.035% * 0.5151% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - QB MET 11 17.77 +/- 4.43 0.071% * 0.0508% (0.09 0.02 0.02) = 0.000% HN THR 39 - QB MET 11 17.92 +/- 4.12 0.064% * 0.0206% (0.03 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLU- 36 20.76 +/- 0.56 0.005% * 0.1481% (0.25 0.02 0.02) = 0.000% HD1 TRP 87 - HG3 GLU- 36 21.87 +/- 0.41 0.004% * 0.1833% (0.31 0.02 0.02) = 0.000% HN LYS+ 102 - QB MET 11 26.02 +/- 4.47 0.003% * 0.0642% (0.11 0.02 0.02) = 0.000% HD1 TRP 87 - QB MET 11 27.02 +/- 3.64 0.002% * 0.0228% (0.04 0.02 0.02) = 0.000% HN ASP- 105 - QB MET 11 27.47 +/- 3.26 0.001% * 0.0185% (0.03 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.02 A, kept. Peak 2524 (7.78, 4.10, 58.69 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 5.47, residual support = 82.8: O HN GLU- 36 - HA GLU- 36 2.84 +/- 0.02 99.987% * 98.5808% (0.28 5.47 82.81) = 100.000% kept HN LYS+ 102 - HA GLU- 36 12.96 +/- 0.99 0.012% * 0.5810% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HA GLU- 36 19.00 +/- 0.30 0.001% * 0.8383% (0.65 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2525 (7.91, 4.03, 64.19 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.42, residual support = 25.2: O HN SER 37 - HB2 SER 37 3.55 +/- 0.21 99.991% * 98.6621% (0.98 3.42 25.15) = 100.000% kept HN CYS 21 - HB2 SER 37 18.09 +/- 0.50 0.006% * 0.2423% (0.41 0.02 0.02) = 0.000% HN ILE 119 - HB2 SER 37 21.65 +/- 0.78 0.002% * 0.5113% (0.87 0.02 0.02) = 0.000% HN ILE 89 - HB2 SER 37 25.07 +/- 0.37 0.001% * 0.5842% (0.99 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 2526 (8.29, 3.88, 64.19 ppm): 8 chemical-shift based assignments, quality = 0.524, support = 0.0198, residual support = 0.0198: HN GLN 30 - HB3 SER 37 10.85 +/- 0.33 40.980% * 12.9780% (0.47 0.02 0.02) = 45.018% kept HN GLU- 29 - HB3 SER 37 13.00 +/- 0.28 13.724% * 22.4691% (0.82 0.02 0.02) = 26.102% kept HN VAL 18 - QB SER 13 11.78 +/- 1.31 25.860% * 4.8772% (0.18 0.02 0.02) = 10.676% kept HN GLN 30 - QB SER 13 14.75 +/- 2.60 10.133% * 9.9312% (0.36 0.02 0.02) = 8.518% kept HN GLU- 29 - QB SER 13 16.42 +/- 2.68 4.635% * 17.1942% (0.63 0.02 0.02) = 6.745% kept HN VAL 18 - HB3 SER 37 16.13 +/- 0.74 4.000% * 6.3735% (0.23 0.02 0.02) = 2.158% kept HN ASP- 86 - HB3 SER 37 22.80 +/- 0.46 0.477% * 14.8290% (0.54 0.02 0.02) = 0.599% HN ASP- 86 - QB SER 13 26.40 +/- 2.48 0.191% * 11.3477% (0.41 0.02 0.02) = 0.184% Distance limit 3.74 A violated in 20 structures by 5.50 A, eliminated. Peak unassigned. Peak 2527 (7.88, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 6.07, residual support = 208.6: O HN LYS+ 38 - HA LYS+ 38 2.21 +/- 0.00 97.251% * 99.5703% (0.92 6.07 208.56) = 99.998% kept HN SER 37 - HA LYS+ 38 4.17 +/- 0.05 2.193% * 0.0886% (0.25 0.02 8.51) = 0.002% HN LYS+ 38 - HA GLU- 100 5.82 +/- 0.82 0.433% * 0.0198% (0.06 0.02 0.02) = 0.000% HN SER 37 - HA GLU- 100 7.21 +/- 0.78 0.103% * 0.0054% (0.02 0.02 0.02) = 0.000% HN LEU 31 - HA LYS+ 38 10.79 +/- 0.22 0.007% * 0.0548% (0.15 0.02 0.02) = 0.000% HN LEU 31 - HA GLU- 100 9.99 +/- 0.66 0.013% * 0.0033% (0.01 0.02 0.02) = 0.000% HN ASP- 62 - HA LYS+ 38 21.39 +/- 0.44 0.000% * 0.0703% (0.20 0.02 0.02) = 0.000% HN ARG+ 54 - HA LYS+ 38 30.33 +/- 0.70 0.000% * 0.1729% (0.49 0.02 0.02) = 0.000% HN ASP- 62 - HA GLU- 100 21.18 +/- 0.56 0.000% * 0.0042% (0.01 0.02 0.02) = 0.000% HN ARG+ 54 - HA GLU- 100 28.83 +/- 0.59 0.000% * 0.0104% (0.03 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.00 A, kept. Peak 2528 (7.75, 3.78, 58.04 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 5.35, residual support = 15.4: O HN THR 39 - HA LYS+ 38 3.09 +/- 0.02 86.954% * 98.6912% (0.92 5.35 15.37) = 99.982% kept HN GLU- 36 - HA LYS+ 38 5.29 +/- 0.07 3.446% * 0.3783% (0.95 0.02 0.63) = 0.015% HN LYS+ 102 - HA GLU- 100 4.93 +/- 0.52 6.253% * 0.0193% (0.05 0.02 0.02) = 0.001% HN LYS+ 102 - HA LYS+ 38 8.65 +/- 0.95 0.220% * 0.3202% (0.80 0.02 0.02) = 0.001% HN THR 39 - HA GLU- 100 6.07 +/- 0.94 2.490% * 0.0223% (0.06 0.02 0.02) = 0.001% HN GLU- 36 - HA GLU- 100 7.21 +/- 0.64 0.624% * 0.0229% (0.06 0.02 0.02) = 0.000% HD1 TRP 87 - HA LYS+ 38 19.20 +/- 0.35 0.002% * 0.3783% (0.95 0.02 0.02) = 0.000% HN TRP 27 - HA LYS+ 38 17.19 +/- 0.22 0.003% * 0.1364% (0.34 0.02 0.02) = 0.000% HD1 TRP 87 - HA GLU- 100 16.16 +/- 0.54 0.004% * 0.0229% (0.06 0.02 0.02) = 0.000% HN TRP 27 - HA GLU- 100 16.10 +/- 0.66 0.004% * 0.0082% (0.02 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2529 (7.91, 2.18, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.997, support = 0.02, residual support = 8.51: HN SER 37 - HB2 LYS+ 38 5.28 +/- 0.08 99.940% * 32.1378% (1.00 0.02 8.51) = 99.962% kept HN ILE 119 - HB2 LYS+ 38 20.91 +/- 0.59 0.027% * 25.7912% (0.80 0.02 0.02) = 0.021% HN CYS 21 - HB2 LYS+ 38 21.10 +/- 0.35 0.025% * 10.9869% (0.34 0.02 0.02) = 0.008% HN ILE 89 - HB2 LYS+ 38 25.09 +/- 0.36 0.009% * 31.0842% (0.97 0.02 0.02) = 0.008% Distance limit 3.64 A violated in 20 structures by 1.64 A, eliminated. Peak unassigned. Peak 2530 (7.77, 2.18, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.472, support = 0.0199, residual support = 14.4: HN THR 39 - HB2 LYS+ 38 4.07 +/- 0.03 96.387% * 16.1113% (0.45 0.02 15.37) = 93.175% kept HN GLU- 36 - HB2 LYS+ 38 7.14 +/- 0.05 3.316% * 31.1721% (0.87 0.02 0.63) = 6.202% kept HN LYS+ 102 - HB2 LYS+ 38 10.89 +/- 0.84 0.293% * 35.2246% (0.98 0.02 0.02) = 0.619% HD1 TRP 87 - HB2 LYS+ 38 21.89 +/- 0.34 0.004% * 17.4920% (0.49 0.02 0.02) = 0.004% Distance limit 3.26 A violated in 20 structures by 0.79 A, eliminated. Peak unassigned. Peak 2531 (7.89, 1.32, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.796, support = 5.83, residual support = 206.1: HN LYS+ 38 - HG2 LYS+ 38 2.64 +/- 0.13 96.240% * 74.8397% (0.80 5.85 208.56) = 98.779% kept HN SER 37 - HG2 LYS+ 38 4.58 +/- 0.05 3.585% * 24.8285% (0.38 4.14 8.51) = 1.221% kept HN LYS+ 38 - HG2 LYS+ 99 7.97 +/- 0.38 0.131% * 0.0698% (0.22 0.02 0.02) = 0.000% HN SER 37 - HG2 LYS+ 99 9.56 +/- 0.40 0.044% * 0.0327% (0.10 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 38 24.59 +/- 0.58 0.000% * 0.0712% (0.22 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 99 20.02 +/- 0.40 0.001% * 0.0194% (0.06 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 38 32.77 +/- 0.79 0.000% * 0.1090% (0.34 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 99 27.61 +/- 0.57 0.000% * 0.0297% (0.09 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2532 (7.89, 1.26, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.789, support = 5.53, residual support = 203.0: HN LYS+ 38 - HG3 LYS+ 38 3.26 +/- 0.24 92.744% * 71.7641% (0.80 5.56 208.56) = 97.228% kept HN SER 37 - HG3 LYS+ 38 5.07 +/- 0.42 6.778% * 27.9956% (0.38 4.63 8.51) = 2.772% kept HN LYS+ 38 - HG3 LYS+ 99 8.49 +/- 0.59 0.351% * 0.0269% (0.08 0.02 0.02) = 0.000% HN SER 37 - HG3 LYS+ 99 10.07 +/- 0.70 0.124% * 0.0126% (0.04 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 38 25.45 +/- 0.79 0.000% * 0.0718% (0.22 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 20.04 +/- 0.44 0.002% * 0.0075% (0.02 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 38 33.28 +/- 0.72 0.000% * 0.1100% (0.34 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 99 27.57 +/- 1.22 0.000% * 0.0115% (0.04 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.02 A, kept. Peak 2533 (7.75, 4.27, 62.55 ppm): 12 chemical-shift based assignments, quality = 0.955, support = 3.28, residual support = 33.6: O HN THR 39 - HA THR 39 2.85 +/- 0.01 96.205% * 76.6522% (0.97 3.32 33.90) = 99.007% kept HN LYS+ 102 - HA ILE 103 4.96 +/- 0.11 3.467% * 21.2907% (0.24 3.71 22.47) = 0.991% HN GLU- 36 - HA THR 39 7.83 +/- 0.13 0.224% * 0.4296% (0.90 0.02 0.02) = 0.001% HN LYS+ 102 - HA THR 39 10.43 +/- 1.07 0.049% * 0.3479% (0.73 0.02 0.02) = 0.000% HD1 TRP 87 - HA ILE 103 10.90 +/- 0.37 0.031% * 0.1551% (0.32 0.02 0.02) = 0.000% HN THR 39 - HA ILE 103 13.02 +/- 0.32 0.011% * 0.1527% (0.32 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.79 +/- 0.38 0.005% * 0.1419% (0.30 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 19.07 +/- 0.34 0.001% * 0.4695% (0.98 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 17.20 +/- 0.38 0.002% * 0.1969% (0.41 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 16.79 +/- 0.48 0.002% * 0.0651% (0.14 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 16.81 +/- 0.52 0.002% * 0.0244% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 25.63 +/- 0.61 0.000% * 0.0739% (0.15 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2534 (8.87, 4.27, 62.55 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 4.02, residual support = 23.4: O HN LEU 40 - HA THR 39 2.29 +/- 0.02 99.695% * 99.1337% (0.57 4.02 23.45) = 99.999% kept HN GLY 101 - HA ILE 103 6.18 +/- 0.14 0.259% * 0.1747% (0.20 0.02 0.02) = 0.000% HN GLY 101 - HA THR 39 8.80 +/- 0.91 0.038% * 0.5286% (0.61 0.02 0.02) = 0.000% HN LEU 40 - HA ILE 103 11.12 +/- 0.41 0.008% * 0.1630% (0.19 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 2535 (7.75, 3.86, 70.88 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.26, residual support = 33.9: O HN THR 39 - HB THR 39 2.57 +/- 0.18 99.442% * 98.0258% (0.97 3.26 33.90) = 99.997% kept HN GLU- 36 - HB THR 39 6.21 +/- 0.16 0.531% * 0.5588% (0.90 0.02 0.02) = 0.003% HN LYS+ 102 - HB THR 39 11.03 +/- 1.20 0.022% * 0.4524% (0.73 0.02 0.02) = 0.000% HN TRP 27 - HB THR 39 14.43 +/- 0.45 0.004% * 0.2561% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HB THR 39 17.61 +/- 0.45 0.001% * 0.6107% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HB THR 39 24.45 +/- 0.67 0.000% * 0.0961% (0.15 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 2536 (8.88, 3.86, 70.88 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.9, residual support = 23.4: HN LEU 40 - HB THR 39 3.85 +/- 0.13 99.236% * 99.9083% (0.98 3.90 23.45) = 99.999% kept HN GLY 101 - HB THR 39 8.94 +/- 0.94 0.764% * 0.0917% (0.18 0.02 0.02) = 0.001% Distance limit 3.73 A violated in 0 structures by 0.13 A, kept. Peak 2539 (8.16, 1.26, 21.81 ppm): 15 chemical-shift based assignments, quality = 0.596, support = 0.02, residual support = 0.02: HN LEU 71 - QG2 THR 39 2.91 +/- 0.44 99.901% * 9.9077% (0.60 0.02 0.02) = 99.944% kept HN GLU- 114 - QB ALA 91 12.31 +/- 1.60 0.029% * 6.6763% (0.40 0.02 0.02) = 0.020% HN GLN 116 - QB ALA 91 14.03 +/- 1.64 0.012% * 5.6891% (0.34 0.02 0.02) = 0.007% HN PHE 60 - QG2 THR 39 13.23 +/- 0.52 0.014% * 4.9200% (0.30 0.02 0.02) = 0.007% HN THR 118 - QG2 THR 39 15.56 +/- 0.55 0.005% * 8.1660% (0.49 0.02 0.02) = 0.004% HN THR 118 - QB ALA 91 14.43 +/- 1.45 0.010% * 3.8562% (0.23 0.02 0.02) = 0.004% HN GLN 116 - QG2 THR 39 17.23 +/- 0.54 0.003% * 12.0477% (0.72 0.02 0.02) = 0.004% HN PHE 60 - QB ALA 91 13.58 +/- 1.17 0.014% * 2.3233% (0.14 0.02 0.02) = 0.003% HN LEU 71 - QG2 THR 23 16.27 +/- 0.78 0.005% * 5.5597% (0.33 0.02 0.02) = 0.003% HN GLU- 114 - QG2 THR 39 19.54 +/- 0.61 0.001% * 14.1381% (0.85 0.02 0.02) = 0.002% HN LEU 71 - QB ALA 91 19.24 +/- 0.71 0.002% * 4.6786% (0.28 0.02 0.02) = 0.001% HN PHE 60 - QG2 THR 23 18.00 +/- 0.60 0.003% * 2.7609% (0.17 0.02 0.02) = 0.001% HN GLN 116 - QG2 THR 23 24.21 +/- 0.56 0.000% * 6.7605% (0.41 0.02 0.02) = 0.000% HN GLU- 114 - QG2 THR 23 25.00 +/- 0.58 0.000% * 7.9335% (0.48 0.02 0.02) = 0.000% HN THR 118 - QG2 THR 23 23.94 +/- 0.58 0.000% * 4.5823% (0.28 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.02 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2540 (8.89, 1.26, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.663, support = 3.65, residual support = 23.4: HN LEU 40 - QG2 THR 39 2.28 +/- 0.23 99.999% * 99.4366% (0.66 3.65 23.45) = 100.000% kept HN LEU 40 - QG2 THR 23 18.75 +/- 0.74 0.000% * 0.3060% (0.37 0.02 0.02) = 0.000% HN LEU 40 - QB ALA 91 21.32 +/- 0.93 0.000% * 0.2575% (0.31 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2541 (7.74, 1.25, 21.56 ppm): 24 chemical-shift based assignments, quality = 0.595, support = 3.09, residual support = 13.5: O HN ALA 91 - QB ALA 91 2.34 +/- 0.14 91.429% * 56.8626% (0.61 3.08 12.43) = 95.068% kept HN THR 39 - QG2 THR 39 3.64 +/- 0.05 6.835% * 39.4414% (0.38 3.42 33.90) = 4.929% kept HN TRP 27 - QG2 THR 23 5.21 +/- 0.66 1.534% * 0.0592% (0.10 0.02 1.97) = 0.002% HD1 TRP 87 - QB ALA 91 9.10 +/- 0.50 0.031% * 0.4659% (0.76 0.02 0.02) = 0.000% HN GLU- 36 - QG2 THR 39 7.10 +/- 0.15 0.123% * 0.1080% (0.18 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 91 11.37 +/- 0.70 0.008% * 0.1520% (0.25 0.02 0.02) = 0.000% HN LYS+ 102 - QG2 THR 39 10.15 +/- 0.94 0.018% * 0.0641% (0.11 0.02 0.02) = 0.000% HN TRP 27 - QG2 THR 39 13.18 +/- 0.42 0.003% * 0.2657% (0.44 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 39 13.01 +/- 0.55 0.003% * 0.1515% (0.25 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 91 15.12 +/- 1.12 0.001% * 0.3207% (0.53 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 91 17.01 +/- 0.51 0.001% * 0.5627% (0.92 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 39 15.46 +/- 0.43 0.001% * 0.2200% (0.36 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 23 12.34 +/- 0.48 0.005% * 0.0490% (0.08 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 39 14.49 +/- 0.54 0.002% * 0.0718% (0.12 0.02 0.02) = 0.000% HN THR 39 - QB ALA 91 23.38 +/- 0.76 0.000% * 0.4881% (0.80 0.02 0.02) = 0.000% HN LYS+ 102 - QB ALA 91 19.15 +/- 0.73 0.000% * 0.1357% (0.22 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 23 16.19 +/- 1.10 0.001% * 0.0389% (0.06 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 39 20.68 +/- 0.67 0.000% * 0.1746% (0.29 0.02 0.02) = 0.000% HN THR 39 - QG2 THR 23 18.05 +/- 0.78 0.000% * 0.0513% (0.08 0.02 0.02) = 0.000% HN GLU- 36 - QG2 THR 23 16.31 +/- 0.80 0.001% * 0.0241% (0.04 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 23 15.54 +/- 0.53 0.001% * 0.0160% (0.03 0.02 0.02) = 0.000% HN GLU- 36 - QB ALA 91 24.21 +/- 0.65 0.000% * 0.2288% (0.38 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 23 17.74 +/- 0.51 0.001% * 0.0337% (0.06 0.02 0.02) = 0.000% HN LYS+ 102 - QG2 THR 23 19.63 +/- 1.19 0.000% * 0.0143% (0.02 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 2542 (8.47, 1.25, 21.56 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 3.03, residual support = 8.95: HN MET 92 - QB ALA 91 3.18 +/- 0.22 99.422% * 96.4913% (0.87 3.03 8.96) = 99.998% kept HN THR 46 - QB ALA 91 8.84 +/- 0.36 0.225% * 0.7190% (0.98 0.02 0.02) = 0.002% HN LYS+ 74 - QG2 THR 39 11.49 +/- 0.52 0.051% * 0.3005% (0.41 0.02 0.02) = 0.000% HN LYS+ 112 - QB ALA 91 11.87 +/- 1.65 0.060% * 0.2502% (0.34 0.02 0.02) = 0.000% HN LYS+ 74 - QG2 THR 23 9.60 +/- 0.49 0.145% * 0.0669% (0.09 0.02 0.02) = 0.000% HN LYS+ 74 - QB ALA 91 14.61 +/- 0.45 0.011% * 0.6363% (0.87 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 23 11.59 +/- 0.48 0.046% * 0.0756% (0.10 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 39 16.00 +/- 2.85 0.015% * 0.1823% (0.25 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 39 16.61 +/- 0.49 0.005% * 0.3395% (0.46 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 23 19.15 +/- 4.05 0.012% * 0.0406% (0.06 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 23 17.01 +/- 0.65 0.005% * 0.0669% (0.09 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 39 21.99 +/- 0.52 0.001% * 0.3005% (0.41 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 39 20.74 +/- 0.56 0.001% * 0.1182% (0.16 0.02 0.02) = 0.000% HN MET 11 - QB ALA 91 31.95 +/- 2.83 0.000% * 0.3859% (0.53 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 23 24.58 +/- 0.58 0.000% * 0.0263% (0.04 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.11 A, kept. Peak 2543 (4.39, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.681, support = 5.19, residual support = 68.0: HA LEU 40 - QD2 LEU 40 2.18 +/- 0.44 57.173% * 54.1012% (0.61 6.06 100.73) = 61.868% kept HA LYS+ 99 - QD2 LEU 40 2.28 +/- 0.22 42.791% * 44.5512% (0.80 3.78 15.03) = 38.131% kept HA ASN 35 - QD2 LEU 40 8.06 +/- 0.53 0.018% * 0.2717% (0.92 0.02 0.02) = 0.000% HA LEU 123 - QD2 LEU 40 9.06 +/- 0.91 0.015% * 0.2917% (0.99 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 40 12.97 +/- 1.24 0.001% * 0.1210% (0.41 0.02 0.02) = 0.000% HA ILE 56 - QD2 LEU 40 14.87 +/- 0.63 0.001% * 0.2784% (0.95 0.02 0.02) = 0.000% HA PRO 58 - QD2 LEU 40 14.54 +/- 0.40 0.001% * 0.1319% (0.45 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 40 15.87 +/- 0.46 0.000% * 0.1319% (0.45 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 40 17.75 +/- 1.58 0.000% * 0.1210% (0.41 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 2544 (4.40, 0.91, 26.66 ppm): 11 chemical-shift based assignments, quality = 0.982, support = 4.41, residual support = 99.6: HA LEU 40 - QD1 LEU 40 3.69 +/- 0.36 78.999% * 92.5131% (0.99 4.46 100.73) = 98.673% kept HA LYS+ 99 - QD1 LEU 40 4.75 +/- 0.52 18.473% * 5.2873% (0.31 0.82 15.03) = 1.319% kept HA LEU 123 - QD1 LEU 40 7.65 +/- 1.14 1.733% * 0.2541% (0.61 0.02 0.02) = 0.006% HA ASN 35 - QD1 LEU 40 9.64 +/- 0.54 0.255% * 0.1878% (0.45 0.02 0.02) = 0.001% HA GLU- 15 - QD1 LEU 40 11.52 +/- 1.14 0.114% * 0.3757% (0.90 0.02 0.02) = 0.001% HA PRO 58 - QD1 LEU 40 12.50 +/- 0.39 0.061% * 0.3867% (0.92 0.02 0.02) = 0.000% HA GLN 17 - QD1 LEU 40 10.81 +/- 0.82 0.167% * 0.1293% (0.31 0.02 0.02) = 0.000% HA SER 37 - QD1 LEU 40 11.03 +/- 0.20 0.121% * 0.1293% (0.31 0.02 0.02) = 0.000% HA ILE 56 - QD1 LEU 40 13.25 +/- 0.63 0.042% * 0.2039% (0.49 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 40 16.54 +/- 1.58 0.013% * 0.3757% (0.90 0.02 0.02) = 0.000% HA THR 46 - QD1 LEU 40 14.71 +/- 0.27 0.021% * 0.1572% (0.38 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.07 A, kept. Peak 2545 (2.77, 0.91, 26.66 ppm): 5 chemical-shift based assignments, quality = 0.681, support = 0.02, residual support = 0.354: T HB3 HIS 122 - QD1 LEU 40 4.42 +/- 1.10 74.043% * 81.4215% (0.69 10.00 0.02 0.36) = 98.312% kept QE LYS+ 121 - QD1 LEU 40 6.83 +/- 2.40 25.174% * 4.0433% (0.34 1.00 0.02 0.02) = 1.660% kept QE LYS+ 74 - QD1 LEU 40 10.29 +/- 0.58 0.721% * 2.0759% (0.18 1.00 0.02 0.02) = 0.024% HB3 ASP- 78 - QD1 LEU 40 20.02 +/- 0.52 0.013% * 10.6304% (0.90 1.00 0.02 0.02) = 0.002% QB CYS 50 - QD1 LEU 40 16.04 +/- 0.95 0.048% * 1.8289% (0.15 1.00 0.02 0.02) = 0.001% Distance limit 3.65 A violated in 10 structures by 0.61 A, eliminated. Peak unassigned. Peak 2546 (7.18, 0.91, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.872, support = 0.02, residual support = 0.02: QD PHE 59 - QD1 LEU 40 7.93 +/- 0.41 75.839% * 23.0961% (0.84 0.02 0.02) = 72.889% kept HE21 GLN 30 - QD1 LEU 40 10.22 +/- 1.29 20.395% * 27.6510% (1.00 0.02 0.02) = 23.468% kept HD1 TRP 27 - QD1 LEU 40 13.31 +/- 0.84 3.577% * 23.0961% (0.84 0.02 0.02) = 3.438% kept HH2 TRP 49 - QD1 LEU 40 21.63 +/- 0.60 0.189% * 26.1568% (0.95 0.02 0.02) = 0.206% Distance limit 3.68 A violated in 20 structures by 3.87 A, eliminated. Peak unassigned. Peak 2547 (7.18, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.887, support = 0.0199, residual support = 0.0199: QD PHE 59 - QD2 LEU 40 9.40 +/- 0.41 61.276% * 23.0961% (0.84 0.02 0.02) = 57.894% kept HE21 GLN 30 - QD2 LEU 40 10.75 +/- 1.01 29.418% * 27.6510% (1.00 0.02 0.02) = 33.275% kept HD1 TRP 27 - QD2 LEU 40 12.96 +/- 0.60 8.995% * 23.0961% (0.84 0.02 0.02) = 8.498% kept HH2 TRP 49 - QD2 LEU 40 22.71 +/- 0.65 0.311% * 26.1568% (0.95 0.02 0.02) = 0.333% Distance limit 3.50 A violated in 20 structures by 5.14 A, eliminated. Peak unassigned. Peak 2548 (9.01, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 4.53, residual support = 20.0: HN VAL 41 - QD2 LEU 40 2.30 +/- 0.65 100.000% *100.0000% (0.73 4.53 19.98) = 100.000% kept Distance limit 3.03 A violated in 0 structures by 0.04 A, kept. Peak 2549 (9.69, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.43, residual support = 9.09: HN LEU 98 - QD2 LEU 40 3.13 +/- 0.37 100.000% *100.0000% (0.97 4.43 9.09) = 100.000% kept Distance limit 3.46 A violated in 0 structures by 0.04 A, kept. Peak 2550 (8.88, 1.48, 42.31 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.97, residual support = 100.7: O HN LEU 40 - HB3 LEU 40 2.66 +/- 0.09 99.843% * 99.8726% (0.98 4.97 100.73) = 100.000% kept HN GLY 101 - HB3 LEU 40 8.44 +/- 1.29 0.155% * 0.0718% (0.18 0.02 0.02) = 0.000% HN LEU 40 - HB3 LEU 115 17.80 +/- 0.96 0.001% * 0.0472% (0.12 0.02 0.02) = 0.000% HN GLY 101 - HB3 LEU 115 19.67 +/- 0.88 0.001% * 0.0084% (0.02 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2551 (8.89, 1.94, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 4.73, residual support = 100.7: O HN LEU 40 - HB2 LEU 40 2.24 +/- 0.08 99.922% * 99.9611% (0.76 4.73 100.73) = 100.000% kept HN LEU 40 - HB2 LEU 67 8.21 +/- 1.47 0.078% * 0.0389% (0.07 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2552 (0.17, 1.94, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 3.99, residual support = 34.7: QG2 VAL 70 - HB2 LEU 40 2.83 +/- 0.55 82.254% * 99.9538% (0.80 3.99 34.69) = 99.990% kept QG2 VAL 70 - HB2 LEU 67 4.45 +/- 1.62 17.746% * 0.0462% (0.07 0.02 0.02) = 0.010% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 2553 (0.18, 1.48, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.99, residual support = 34.7: T QG2 VAL 70 - HB3 LEU 40 2.50 +/- 0.84 99.961% * 99.8828% (0.98 10.00 3.99 34.69) = 100.000% kept T QG2 VAL 70 - HB3 LEU 115 11.03 +/- 0.94 0.039% * 0.1172% (0.12 10.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.02 A, kept. Peak 2554 (4.37, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.22, support = 5.02, residual support = 95.0: O T HA LEU 40 - HG LEU 40 3.07 +/- 0.32 75.851% * 59.1432% (0.18 10.00 5.28 100.73) = 93.489% kept HA LYS+ 99 - HG LEU 40 4.31 +/- 0.59 11.324% * 24.1430% (0.98 1.00 1.46 15.03) = 5.697% kept HA ASP- 113 - HG LEU 115 6.04 +/- 1.35 3.879% * 9.7224% (0.53 1.00 1.08 0.02) = 0.786% HA ILE 56 - HG LEU 115 5.37 +/- 1.11 5.055% * 0.1696% (0.50 1.00 0.02 0.02) = 0.018% HA PHE 59 - HG LEU 115 5.72 +/- 0.78 3.427% * 0.0667% (0.20 1.00 0.02 20.35) = 0.005% T HA ASN 35 - HG LEU 40 10.25 +/- 0.49 0.056% * 3.0287% (0.90 10.00 0.02 0.02) = 0.004% HA LEU 123 - HG LEU 40 10.08 +/- 1.72 0.227% * 0.2581% (0.76 1.00 0.02 0.02) = 0.001% HA LYS+ 99 - HG LEU 73 11.35 +/- 0.39 0.035% * 0.0617% (0.18 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 115 13.65 +/- 0.97 0.013% * 0.1494% (0.44 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 40 13.69 +/- 0.80 0.014% * 0.1152% (0.34 1.00 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 73 12.50 +/- 0.44 0.019% * 0.0565% (0.17 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 40 17.61 +/- 1.01 0.003% * 0.2929% (0.87 1.00 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 73 10.02 +/- 0.43 0.074% * 0.0110% (0.03 1.00 0.02 0.02) = 0.000% T HA LEU 40 - HG LEU 115 18.23 +/- 1.16 0.002% * 0.3424% (0.10 10.00 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 40 19.04 +/- 0.65 0.002% * 0.3117% (0.92 1.00 0.02 0.02) = 0.000% T HA ASN 35 - HG LEU 115 24.99 +/- 1.31 0.000% * 1.7535% (0.52 10.00 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 115 18.68 +/- 1.22 0.002% * 0.1917% (0.57 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 73 16.28 +/- 0.88 0.004% * 0.0546% (0.16 1.00 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 73 14.40 +/- 0.55 0.009% * 0.0215% (0.06 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 73 17.58 +/- 1.07 0.003% * 0.0481% (0.14 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 73 22.67 +/- 0.50 0.001% * 0.0581% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 2556 (0.18, 1.46, 26.98 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.22, residual support = 34.7: T QG2 VAL 70 - HG LEU 40 3.20 +/- 0.54 98.277% * 99.2404% (0.98 10.00 5.22 34.69) = 99.997% kept T QG2 VAL 70 - HG LEU 73 6.66 +/- 0.26 1.665% * 0.1850% (0.18 10.00 0.02 0.02) = 0.003% T QG2 VAL 70 - HG LEU 115 11.94 +/- 0.83 0.057% * 0.5746% (0.57 10.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.16 A, kept. Peak 2557 (0.17, 0.91, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.47, residual support = 34.7: QG2 VAL 70 - QD1 LEU 40 1.67 +/- 0.07 100.000% *100.0000% (0.80 3.47 34.69) = 100.000% kept Distance limit 2.82 A violated in 0 structures by 0.00 A, kept. Peak 2558 (0.20, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.48, residual support = 34.7: QG2 VAL 70 - QD2 LEU 40 3.44 +/- 0.24 100.000% *100.0000% (0.53 4.48 34.69) = 100.000% kept Distance limit 3.12 A violated in 2 structures by 0.32 A, kept. Peak 2559 (0.66, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 0.02, residual support = 0.02: QG2 ILE 19 - QD2 LEU 40 11.09 +/- 0.74 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 2.53 A violated in 20 structures by 8.56 A, eliminated. Peak unassigned. Peak 2560 (1.47, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.677, support = 4.27, residual support = 100.7: O T HG LEU 40 - QD2 LEU 40 2.12 +/- 0.01 73.936% * 70.3418% (0.65 10.00 4.08 100.73) = 87.827% kept O HB3 LEU 40 - QD2 LEU 40 2.65 +/- 0.42 25.964% * 27.7635% (0.90 1.00 5.69 100.73) = 12.173% kept T HG LEU 73 - QD2 LEU 40 8.83 +/- 0.72 0.017% * 0.2152% (0.20 10.00 0.02 0.02) = 0.000% HG LEU 67 - QD2 LEU 40 8.53 +/- 1.61 0.030% * 0.0831% (0.76 1.00 0.02 0.02) = 0.000% T HG LEU 115 - QD2 LEU 40 13.19 +/- 1.12 0.001% * 1.0849% (1.00 10.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD2 LEU 40 7.93 +/- 1.03 0.039% * 0.0302% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 120 - QD2 LEU 40 9.61 +/- 0.52 0.009% * 0.1085% (1.00 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD2 LEU 40 13.29 +/- 0.69 0.001% * 0.3023% (0.28 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD2 LEU 40 12.14 +/- 0.77 0.002% * 0.0703% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 2561 (1.75, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.248, support = 2.26, residual support = 15.0: T HB3 LYS+ 99 - QD2 LEU 40 2.73 +/- 0.65 58.808% * 44.3392% (0.22 10.00 2.04 15.03) = 53.366% kept T HB2 LYS+ 99 - QD2 LEU 40 3.02 +/- 0.77 41.150% * 55.3730% (0.28 10.00 2.51 15.03) = 46.634% kept HB VAL 43 - QD2 LEU 40 8.54 +/- 0.72 0.037% * 0.0747% (0.38 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD2 LEU 40 14.47 +/- 0.58 0.001% * 0.1208% (0.61 1.00 0.02 0.02) = 0.000% QG1 ILE 56 - QD2 LEU 40 12.07 +/- 0.43 0.004% * 0.0307% (0.15 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 40 19.06 +/- 0.71 0.000% * 0.0615% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 2562 (3.47, 0.98, 24.07 ppm): 4 chemical-shift based assignments, quality = 0.303, support = 0.0199, residual support = 0.348: HB2 HIS 122 - QD2 LEU 40 5.28 +/- 0.90 94.715% * 19.5836% (0.31 0.02 0.36) = 96.575% kept HA LEU 63 - QD2 LEU 40 9.15 +/- 0.40 4.994% * 11.1120% (0.18 0.02 0.02) = 2.890% kept HA LYS+ 112 - QD2 LEU 40 15.03 +/- 0.53 0.225% * 35.9222% (0.57 0.02 0.02) = 0.421% HB2 HIS 22 - QD2 LEU 40 18.88 +/- 0.63 0.066% * 33.3822% (0.53 0.02 0.02) = 0.114% Distance limit 3.46 A violated in 18 structures by 1.78 A, eliminated. Peak unassigned. Peak 2563 (3.02, 0.98, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.65, residual support = 15.0: QE LYS+ 99 - QD2 LEU 40 2.73 +/- 0.62 99.674% * 98.8111% (0.69 4.65 15.03) = 99.998% kept QE LYS+ 102 - QD2 LEU 40 8.34 +/- 0.70 0.221% * 0.6182% (1.00 0.02 0.02) = 0.001% QE LYS+ 38 - QD2 LEU 40 9.45 +/- 0.62 0.105% * 0.5707% (0.92 0.02 0.02) = 0.001% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2564 (2.37, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 1.11, residual support = 1.35: T HB3 PHE 97 - QD2 LEU 40 3.62 +/- 0.38 96.414% * 99.2949% (0.84 10.00 1.11 1.35) = 99.992% kept HB2 GLU- 100 - QD2 LEU 40 6.62 +/- 0.46 3.400% * 0.2118% (0.99 1.00 0.02 0.02) = 0.008% QG GLN 32 - QD2 LEU 40 11.37 +/- 0.64 0.127% * 0.0729% (0.34 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - QD2 LEU 40 14.20 +/- 0.43 0.029% * 0.2021% (0.95 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - QD2 LEU 40 15.38 +/- 0.71 0.020% * 0.0802% (0.38 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QD2 LEU 40 17.29 +/- 0.80 0.009% * 0.1382% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.02 A, kept. Peak 2565 (1.95, 0.91, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.44, residual support = 100.7: O T HB2 LEU 40 - QD1 LEU 40 2.56 +/- 0.45 97.976% * 99.2435% (0.84 10.00 4.44 100.73) = 99.991% kept T HB2 LEU 67 - QD1 LEU 40 5.97 +/- 2.01 1.863% * 0.4885% (0.41 10.00 0.02 0.02) = 0.009% HB3 MET 96 - QD1 LEU 40 8.66 +/- 0.44 0.127% * 0.0533% (0.45 1.00 0.02 0.02) = 0.000% HB VAL 18 - QD1 LEU 40 10.49 +/- 1.20 0.029% * 0.0816% (0.69 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - QD1 LEU 40 15.01 +/- 1.11 0.004% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD1 LEU 40 19.20 +/- 0.67 0.001% * 0.1097% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.05 A, kept. Peak 2566 (1.96, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.44, residual support = 100.7: O HB2 LEU 40 - QD2 LEU 40 2.96 +/- 0.27 99.460% * 88.6556% (0.34 1.00 5.44 100.73) = 99.952% kept T HB2 LEU 67 - QD2 LEU 40 8.11 +/- 1.74 0.490% * 8.5654% (0.90 10.00 0.02 0.02) = 0.048% HB VAL 18 - QD2 LEU 40 12.35 +/- 1.31 0.029% * 0.9551% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD2 LEU 40 12.97 +/- 0.63 0.017% * 0.5025% (0.53 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 40 16.56 +/- 0.49 0.004% * 0.4649% (0.49 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 40 20.85 +/- 0.66 0.001% * 0.8565% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2567 (1.47, 0.91, 26.66 ppm): 9 chemical-shift based assignments, quality = 0.838, support = 3.75, residual support = 100.7: O T HB3 LEU 40 - QD1 LEU 40 2.42 +/- 0.29 33.577% * 85.2031% (0.90 10.00 3.58 100.73) = 76.631% kept O HG LEU 40 - QD1 LEU 40 2.11 +/- 0.02 66.102% * 13.1951% (0.65 1.00 4.29 100.73) = 23.363% kept T HG LEU 67 - QD1 LEU 40 6.56 +/- 1.90 0.264% * 0.7261% (0.76 10.00 0.02 0.02) = 0.005% T HB3 LEU 115 - QD1 LEU 40 10.84 +/- 0.77 0.004% * 0.6146% (0.65 10.00 0.02 0.02) = 0.000% QB ALA 120 - QD1 LEU 40 8.64 +/- 0.69 0.015% * 0.0948% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD1 LEU 40 8.01 +/- 0.67 0.026% * 0.0188% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 115 - QD1 LEU 40 11.82 +/- 0.97 0.003% * 0.0948% (1.00 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 40 10.09 +/- 1.07 0.007% * 0.0264% (0.28 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 40 11.89 +/- 0.65 0.002% * 0.0264% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 2568 (0.91, 1.94, 42.31 ppm): 6 chemical-shift based assignments, quality = 0.99, support = 4.4, residual support = 99.7: O T QD1 LEU 40 - HB2 LEU 40 2.56 +/- 0.45 63.922% * 98.0060% (1.00 10.00 4.44 100.73) = 99.028% kept O QD2 LEU 67 - HB2 LEU 67 2.89 +/- 0.37 34.542% * 1.7756% (0.08 1.00 4.38 59.79) = 0.969% T QD1 LEU 40 - HB2 LEU 67 5.97 +/- 2.01 1.235% * 0.0903% (0.09 10.00 0.02 0.02) = 0.002% QD2 LEU 67 - HB2 LEU 40 6.79 +/- 1.21 0.300% * 0.0879% (0.90 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 40 17.05 +/- 0.27 0.001% * 0.0368% (0.38 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 67 17.98 +/- 1.47 0.001% * 0.0034% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.07 A, kept. Peak 2569 (0.91, 1.48, 42.31 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.58, residual support = 100.7: O T QD1 LEU 40 - HB3 LEU 40 2.42 +/- 0.29 99.462% * 99.7412% (1.00 10.00 3.58 100.73) = 100.000% kept QD2 LEU 67 - HB3 LEU 40 6.78 +/- 0.95 0.445% * 0.0895% (0.90 1.00 0.02 0.02) = 0.000% T QD1 LEU 40 - HB3 LEU 115 10.84 +/- 0.77 0.016% * 0.1170% (0.12 10.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB3 LEU 115 8.51 +/- 0.46 0.067% * 0.0044% (0.04 1.00 0.02 0.02) = 0.000% QD2 LEU 67 - HB3 LEU 115 12.47 +/- 1.90 0.009% * 0.0105% (0.11 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HB3 LEU 40 16.52 +/- 0.34 0.001% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.01 A, kept. Peak 2570 (0.99, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.867, support = 4.08, residual support = 100.7: O T QD2 LEU 40 - HG LEU 40 2.12 +/- 0.01 93.025% * 96.1741% (0.87 10.00 4.08 100.73) = 99.996% kept T QD1 LEU 67 - HG LEU 40 6.23 +/- 1.35 0.337% * 0.9261% (0.84 10.00 0.02 0.02) = 0.003% QD1 ILE 119 - HG LEU 115 4.09 +/- 0.67 4.864% * 0.0112% (0.10 1.00 0.02 2.85) = 0.001% QD2 LEU 71 - HG LEU 73 4.35 +/- 0.52 1.600% * 0.0036% (0.03 1.00 0.02 0.02) = 0.000% T QD1 LEU 67 - HG LEU 73 9.27 +/- 1.22 0.024% * 0.1727% (0.16 10.00 0.02 0.02) = 0.000% T QD2 LEU 40 - HG LEU 73 8.83 +/- 0.72 0.021% * 0.1793% (0.16 10.00 0.02 0.02) = 0.000% T QD1 LEU 67 - HG LEU 115 11.65 +/- 2.14 0.005% * 0.5362% (0.48 10.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 40 8.74 +/- 0.57 0.021% * 0.0805% (0.73 1.00 0.02 0.02) = 0.000% T QD2 LEU 40 - HG LEU 115 13.19 +/- 1.12 0.002% * 0.5568% (0.50 10.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 40 7.88 +/- 0.67 0.040% * 0.0194% (0.18 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 73 8.24 +/- 0.29 0.028% * 0.0179% (0.16 1.00 0.02 0.35) = 0.000% T HG3 LYS+ 74 - HG LEU 115 14.69 +/- 1.40 0.001% * 0.3893% (0.35 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG LEU 40 17.08 +/- 1.27 0.000% * 0.6725% (0.61 10.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG LEU 73 9.33 +/- 0.50 0.014% * 0.0125% (0.11 1.00 0.02 40.72) = 0.000% QD1 ILE 119 - HG LEU 40 10.14 +/- 0.76 0.009% * 0.0194% (0.18 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 115 13.11 +/- 1.00 0.002% * 0.0466% (0.42 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 40 15.49 +/- 1.34 0.001% * 0.0962% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 115 15.59 +/- 1.63 0.001% * 0.0557% (0.50 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 73 12.56 +/- 0.54 0.002% * 0.0150% (0.14 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 73 11.91 +/- 0.75 0.003% * 0.0036% (0.03 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 115 16.59 +/- 0.92 0.000% * 0.0112% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.57 A violated in 0 structures by 0.00 A, kept. Peak 2571 (0.56, 0.76, 22.78 ppm): 18 chemical-shift based assignments, quality = 0.862, support = 3.74, residual support = 70.7: O T QG2 VAL 41 - QG1 VAL 41 2.08 +/- 0.05 88.632% * 92.5414% (0.87 10.00 3.77 71.19) = 99.361% kept QD2 LEU 98 - QG1 VAL 41 3.51 +/- 0.82 10.381% * 5.0665% (0.69 1.00 1.38 29.38) = 0.637% T QD1 LEU 63 - QG2 VAL 18 5.97 +/- 0.43 0.181% * 0.2516% (0.24 10.00 0.02 0.02) = 0.001% T QD1 LEU 73 - QG1 VAL 41 6.25 +/- 0.42 0.133% * 0.3293% (0.31 10.00 0.02 0.02) = 0.001% T QD2 LEU 98 - QD2 LEU 104 5.73 +/- 0.80 0.399% * 0.0394% (0.04 10.00 0.02 6.20) = 0.000% T QD1 LEU 73 - QG2 VAL 18 7.04 +/- 0.32 0.060% * 0.2516% (0.24 10.00 0.02 0.02) = 0.000% T QG2 VAL 41 - QG2 VAL 18 9.41 +/- 0.53 0.011% * 0.7072% (0.66 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QG2 VAL 18 6.94 +/- 0.51 0.074% * 0.0731% (0.69 1.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QG1 VAL 41 8.89 +/- 0.72 0.016% * 0.3293% (0.31 10.00 0.02 0.02) = 0.000% T QG2 VAL 41 - QD2 LEU 104 7.25 +/- 0.47 0.053% * 0.0497% (0.05 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QG1 VAL 41 9.04 +/- 0.67 0.014% * 0.0957% (0.90 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - QG2 VAL 18 10.03 +/- 0.83 0.008% * 0.0560% (0.52 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - QG2 VAL 18 10.98 +/- 1.55 0.006% * 0.0560% (0.52 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - QG1 VAL 41 11.67 +/- 1.29 0.004% * 0.0733% (0.69 1.00 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 9.40 +/- 0.76 0.011% * 0.0177% (0.02 10.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 104 9.23 +/- 0.77 0.013% * 0.0051% (0.05 1.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 11.24 +/- 0.37 0.004% * 0.0177% (0.02 10.00 0.02 0.02) = 0.000% T QD1 LEU 80 - QD2 LEU 104 15.72 +/- 1.25 0.001% * 0.0394% (0.04 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2572 (1.30, 0.55, 21.65 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 1.45, residual support = 9.41: QB ALA 34 - QG2 VAL 41 2.53 +/- 0.51 99.472% * 83.6412% (0.18 1.45 9.41) = 99.989% kept HG2 LYS+ 99 - QG2 VAL 41 7.17 +/- 0.44 0.406% * 1.3071% (0.20 0.02 0.02) = 0.006% QG2 THR 77 - QG2 VAL 41 11.72 +/- 0.37 0.021% * 6.2480% (0.95 0.02 0.02) = 0.002% HG2 LYS+ 38 - QG2 VAL 41 9.07 +/- 0.70 0.058% * 1.8364% (0.28 0.02 0.02) = 0.001% QB ALA 88 - QG2 VAL 41 11.61 +/- 0.40 0.023% * 4.0061% (0.61 0.02 0.02) = 0.001% QG2 THR 23 - QG2 VAL 41 11.41 +/- 0.63 0.019% * 2.9612% (0.45 0.02 0.02) = 0.001% Distance limit 3.11 A violated in 0 structures by 0.06 A, kept. Peak 2573 (1.42, 0.55, 21.65 ppm): 13 chemical-shift based assignments, quality = 0.341, support = 2.45, residual support = 29.4: T QB LEU 98 - QG2 VAL 41 3.15 +/- 0.33 91.705% * 95.8151% (0.34 10.00 2.45 29.38) = 99.990% kept HG LEU 73 - QG2 VAL 41 5.14 +/- 0.54 7.508% * 0.0867% (0.31 1.00 0.02 0.02) = 0.007% T HB2 LEU 80 - QG2 VAL 41 10.87 +/- 0.48 0.062% * 2.2492% (0.80 10.00 0.02 0.02) = 0.002% HG12 ILE 19 - QG2 VAL 41 9.67 +/- 0.56 0.141% * 0.2803% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 80 - QG2 VAL 41 10.64 +/- 0.90 0.082% * 0.2711% (0.97 1.00 0.02 0.02) = 0.000% HB3 LEU 67 - QG2 VAL 41 10.33 +/- 0.79 0.094% * 0.1929% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 VAL 41 8.95 +/- 0.75 0.246% * 0.0625% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG2 VAL 41 11.13 +/- 0.52 0.055% * 0.1704% (0.61 1.00 0.02 0.02) = 0.000% QB ALA 61 - QG2 VAL 41 12.06 +/- 0.49 0.033% * 0.2346% (0.84 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 VAL 41 12.77 +/- 1.95 0.031% * 0.1817% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 110 - QG2 VAL 41 14.43 +/- 0.48 0.011% * 0.2753% (0.98 1.00 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 VAL 41 13.46 +/- 0.45 0.017% * 0.1367% (0.49 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 41 14.41 +/- 1.95 0.017% * 0.0433% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.18 A, kept. Peak 2574 (8.98, 0.55, 21.65 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 0.02, residual support = 0.02: HN LYS+ 106 - QG2 VAL 41 11.03 +/- 0.58 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 2.92 A violated in 20 structures by 8.12 A, eliminated. Peak unassigned. Peak 2575 (9.01, 1.84, 34.57 ppm): 1 chemical-shift based assignment, quality = 0.472, support = 4.27, residual support = 71.2: O HN VAL 41 - HB VAL 41 3.01 +/- 0.23 100.000% *100.0000% (0.47 4.27 71.19) = 100.000% kept Distance limit 3.35 A violated in 0 structures by 0.02 A, kept. Peak 2577 (9.70, 0.76, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 2.58, residual support = 29.4: HN LEU 98 - QG1 VAL 41 3.87 +/- 0.17 90.066% * 99.3694% (0.98 2.58 29.38) = 99.994% kept HN LEU 98 - QD2 LEU 104 5.69 +/- 0.30 9.781% * 0.0414% (0.05 0.02 6.20) = 0.005% HN LEU 98 - QG2 VAL 18 11.43 +/- 0.75 0.153% * 0.5892% (0.75 0.02 0.02) = 0.001% Distance limit 3.63 A violated in 0 structures by 0.25 A, kept. Peak 2578 (7.28, 1.84, 34.57 ppm): 4 chemical-shift based assignments, quality = 0.57, support = 0.02, residual support = 0.02: QD PHE 60 - HB VAL 41 10.37 +/- 0.59 52.994% * 34.1212% (0.66 0.02 0.02) = 72.824% kept QE PHE 59 - HB VAL 41 11.15 +/- 1.65 40.270% * 12.0603% (0.23 0.02 0.02) = 19.560% kept HN LYS+ 66 - HB VAL 41 15.45 +/- 0.35 4.866% * 29.5320% (0.57 0.02 0.02) = 5.788% kept HN LYS+ 81 - HB VAL 41 18.12 +/- 0.52 1.869% * 24.2865% (0.47 0.02 0.02) = 1.828% kept Distance limit 3.58 A violated in 20 structures by 5.67 A, eliminated. Peak unassigned. Peak 2579 (8.94, 4.88, 60.22 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.88, residual support = 19.1: O HN VAL 42 - HA VAL 41 2.20 +/- 0.02 99.869% * 99.2144% (0.98 4.88 19.10) = 99.999% kept HN LEU 73 - HA VAL 41 6.91 +/- 0.46 0.116% * 0.4063% (0.98 0.02 0.02) = 0.000% HN ILE 19 - HA VAL 41 9.87 +/- 0.43 0.013% * 0.2514% (0.61 0.02 0.02) = 0.000% HN LYS+ 106 - HA VAL 41 12.96 +/- 0.18 0.002% * 0.1279% (0.31 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 2580 (9.17, 4.44, 60.39 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 5.05, residual support = 41.0: O HN VAL 43 - HA VAL 42 2.22 +/- 0.02 100.000% * 99.9069% (0.90 5.05 41.00) = 100.000% kept HN VAL 43 - HA PHE 55 17.45 +/- 0.75 0.000% * 0.0931% (0.21 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 2581 (0.28, 0.55, 21.65 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2582 (0.09, 0.55, 21.65 ppm): 3 chemical-shift based assignments, quality = 0.337, support = 0.0197, residual support = 0.0197: QD2 LEU 31 - QG2 VAL 41 2.15 +/- 0.67 99.480% * 16.0745% (0.34 0.02 0.02) = 98.713% kept QG2 VAL 83 - QG2 VAL 41 6.83 +/- 0.37 0.376% * 37.7342% (0.80 0.02 0.02) = 0.875% QD1 ILE 89 - QG2 VAL 41 7.96 +/- 0.42 0.145% * 46.1912% (0.98 0.02 0.02) = 0.412% Distance limit 2.91 A violated in 2 structures by 0.09 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2583 (1.82, 1.39, 32.90 ppm): 18 chemical-shift based assignments, quality = 0.706, support = 0.0195, residual support = 14.8: T HB VAL 41 - HB VAL 42 6.11 +/- 0.20 11.305% * 26.8420% (0.84 10.00 0.02 19.10) = 70.729% kept HB2 LEU 71 - HB VAL 42 4.33 +/- 0.16 85.273% * 1.3538% (0.42 1.00 0.02 4.64) = 26.909% kept T QB LYS+ 102 - HB VAL 42 12.03 +/- 0.88 0.207% * 17.9927% (0.56 10.00 0.02 0.02) = 0.868% QB LYS+ 66 - HB VAL 42 9.48 +/- 0.46 0.827% * 2.7752% (0.87 1.00 0.02 0.02) = 0.535% HG2 PRO 93 - HB2 LYS+ 112 9.60 +/- 0.47 0.751% * 1.7026% (0.53 1.00 0.02 0.02) = 0.298% HG12 ILE 103 - HB VAL 42 10.82 +/- 0.60 0.400% * 2.4126% (0.75 1.00 0.02 0.02) = 0.225% HB3 PRO 52 - HB2 LYS+ 112 10.75 +/- 1.09 0.460% * 1.1905% (0.37 1.00 0.02 0.02) = 0.128% QB LYS+ 65 - HB VAL 42 10.84 +/- 0.34 0.368% * 1.4633% (0.46 1.00 0.02 0.02) = 0.125% HG LEU 123 - HB VAL 42 12.43 +/- 1.22 0.185% * 1.6870% (0.53 1.00 0.02 0.02) = 0.073% QB LYS+ 66 - HB2 LYS+ 112 15.10 +/- 0.92 0.052% * 1.9585% (0.61 1.00 0.02 0.02) = 0.024% HG2 PRO 93 - HB VAL 42 15.54 +/- 0.70 0.042% * 2.4126% (0.75 1.00 0.02 0.02) = 0.024% T HB VAL 41 - HB2 LYS+ 112 22.85 +/- 0.79 0.004% * 18.9430% (0.59 10.00 0.02 0.02) = 0.018% HG LEU 123 - HB2 LYS+ 112 14.73 +/- 1.06 0.062% * 1.1905% (0.37 1.00 0.02 0.02) = 0.017% T QB LYS+ 102 - HB2 LYS+ 112 22.80 +/- 0.53 0.004% * 12.6979% (0.40 10.00 0.02 0.02) = 0.012% QB LYS+ 65 - HB2 LYS+ 112 15.58 +/- 0.81 0.043% * 1.0327% (0.32 1.00 0.02 0.02) = 0.010% HB3 PRO 52 - HB VAL 42 19.95 +/- 0.47 0.009% * 1.6870% (0.53 1.00 0.02 0.02) = 0.004% HG12 ILE 103 - HB2 LYS+ 112 22.10 +/- 0.65 0.005% * 1.7026% (0.53 1.00 0.02 0.02) = 0.002% HB2 LEU 71 - HB2 LYS+ 112 22.77 +/- 0.55 0.004% * 0.9554% (0.30 1.00 0.02 0.02) = 0.001% Distance limit 3.19 A violated in 20 structures by 1.05 A, eliminated. Peak unassigned. Peak 2584 (8.96, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.641, support = 5.17, residual support = 82.3: HN VAL 42 - QG2 VAL 42 3.01 +/- 0.26 89.651% * 72.2870% (0.64 5.30 85.62) = 96.028% kept HN LEU 73 - QG2 VAL 42 5.32 +/- 1.08 9.787% * 27.3806% (0.64 2.01 2.41) = 3.971% kept HN LYS+ 106 - QG2 VAL 42 8.17 +/- 0.72 0.339% * 0.2727% (0.64 0.02 0.02) = 0.001% HN ILE 19 - QG2 VAL 42 8.25 +/- 0.97 0.223% * 0.0596% (0.14 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.02 A, kept. Peak 2585 (9.17, 0.15, 20.83 ppm): 1 chemical-shift based assignment, quality = 0.718, support = 5.11, residual support = 41.0: HN VAL 43 - QG2 VAL 42 3.85 +/- 0.23 100.000% *100.0000% (0.72 5.11 41.00) = 100.000% kept Distance limit 3.74 A violated in 0 structures by 0.16 A, kept. Peak 2586 (4.44, 0.37, 21.48 ppm): 14 chemical-shift based assignments, quality = 0.961, support = 3.98, residual support = 85.2: O T HA VAL 42 - QG1 VAL 42 2.46 +/- 0.19 92.700% * 91.5370% (0.97 10.00 4.00 85.62) = 99.571% kept HA THR 46 - QB ALA 47 3.86 +/- 0.04 6.754% * 5.4090% (0.44 1.00 2.60 12.68) = 0.429% T HA GLN 17 - QG1 VAL 42 9.07 +/- 0.54 0.045% * 0.5552% (0.59 10.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 47 6.75 +/- 1.22 0.383% * 0.0297% (0.31 1.00 0.02 0.02) = 0.000% T HA PHE 55 - QB ALA 47 10.51 +/- 0.62 0.017% * 0.4475% (0.47 10.00 0.02 0.02) = 0.000% T HA PHE 55 - QG1 VAL 42 13.31 +/- 0.69 0.004% * 0.5182% (0.55 10.00 0.02 0.02) = 0.000% T HA VAL 42 - QB ALA 47 14.99 +/- 0.14 0.002% * 0.7905% (0.83 10.00 0.02 0.02) = 0.000% HA THR 46 - QG1 VAL 42 10.09 +/- 0.31 0.022% * 0.0482% (0.51 1.00 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 47 9.03 +/- 0.59 0.046% * 0.0220% (0.23 1.00 0.02 0.02) = 0.000% T HA GLN 17 - QB ALA 47 16.97 +/- 0.50 0.001% * 0.4795% (0.51 10.00 0.02 0.02) = 0.000% HA ALA 110 - QG1 VAL 42 10.37 +/- 0.28 0.018% * 0.0255% (0.27 1.00 0.02 0.02) = 0.000% HA SER 37 - QG1 VAL 42 13.89 +/- 0.27 0.003% * 0.0555% (0.59 1.00 0.02 0.02) = 0.000% HA GLN 90 - QG1 VAL 42 13.35 +/- 0.50 0.004% * 0.0344% (0.36 1.00 0.02 0.02) = 0.000% HA SER 37 - QB ALA 47 26.41 +/- 0.31 0.000% * 0.0479% (0.51 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 2587 (7.28, 0.37, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.894, support = 1.9, residual support = 6.58: QD PHE 60 - QG1 VAL 42 3.37 +/- 0.46 53.631% * 89.4301% (0.93 2.00 7.01) = 93.799% kept QE PHE 59 - QG1 VAL 42 3.94 +/- 1.52 45.932% * 6.8959% (0.33 0.44 0.02) = 6.194% kept HN LYS+ 66 - QG1 VAL 42 8.17 +/- 0.30 0.268% * 0.7740% (0.81 0.02 0.02) = 0.004% QD PHE 60 - QB ALA 47 10.18 +/- 0.50 0.072% * 0.7723% (0.80 0.02 0.02) = 0.001% HN LYS+ 81 - QB ALA 47 10.38 +/- 0.47 0.065% * 0.5497% (0.57 0.02 0.02) = 0.001% QE PHE 59 - QB ALA 47 12.19 +/- 1.08 0.024% * 0.2730% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 42 14.95 +/- 0.27 0.007% * 0.6365% (0.66 0.02 0.02) = 0.000% HN LYS+ 66 - QB ALA 47 18.37 +/- 0.43 0.002% * 0.6684% (0.70 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 1 structures by 0.12 A, kept. Peak 2588 (8.96, 0.37, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.773, support = 4.53, residual support = 68.1: HN VAL 42 - QG1 VAL 42 3.75 +/- 0.12 48.614% * 78.4514% (0.77 5.36 85.62) = 79.008% kept HN LEU 73 - QG1 VAL 42 3.77 +/- 0.58 49.712% * 20.3790% (0.77 1.39 2.41) = 20.987% kept HN LYS+ 106 - QG1 VAL 42 8.04 +/- 0.37 0.613% * 0.2925% (0.77 0.02 0.02) = 0.004% HN ILE 19 - QG1 VAL 42 7.13 +/- 0.58 0.999% * 0.0640% (0.17 0.02 0.02) = 0.001% HN LEU 73 - QB ALA 47 13.07 +/- 0.27 0.028% * 0.2526% (0.67 0.02 0.02) = 0.000% HN LYS+ 106 - QB ALA 47 15.79 +/- 0.40 0.009% * 0.2526% (0.67 0.02 0.02) = 0.000% HN VAL 42 - QB ALA 47 16.14 +/- 0.11 0.008% * 0.2526% (0.67 0.02 0.02) = 0.000% HN ILE 19 - QB ALA 47 14.25 +/- 0.45 0.017% * 0.0552% (0.15 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 A, kept. Peak 2589 (9.19, 0.37, 21.48 ppm): 4 chemical-shift based assignments, quality = 0.397, support = 5.11, residual support = 41.0: HN VAL 43 - QG1 VAL 42 2.57 +/- 0.26 99.985% * 99.3922% (0.40 5.11 41.00) = 100.000% kept HN VAL 43 - QB ALA 47 13.25 +/- 0.16 0.006% * 0.3358% (0.34 0.02 0.02) = 0.000% HN VAL 24 - QG1 VAL 42 14.11 +/- 0.52 0.004% * 0.1459% (0.15 0.02 0.02) = 0.000% HN VAL 24 - QB ALA 47 14.28 +/- 0.46 0.004% * 0.1260% (0.13 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2590 (9.40, 0.37, 21.48 ppm): 2 chemical-shift based assignments, quality = 0.431, support = 0.0199, residual support = 0.0199: HN LEU 104 - QG1 VAL 42 7.45 +/- 0.50 99.565% * 53.6601% (0.43 0.02 0.02) = 99.624% kept HN LEU 104 - QB ALA 47 18.63 +/- 0.31 0.435% * 46.3399% (0.37 0.02 0.02) = 0.376% Distance limit 3.66 A violated in 20 structures by 3.79 A, eliminated. Peak unassigned. Peak 2591 (6.65, 0.37, 21.60 ppm): 6 chemical-shift based assignments, quality = 0.292, support = 3.93, residual support = 17.1: HN TRP 49 - QB ALA 47 2.75 +/- 0.16 99.729% * 95.2990% (0.29 3.93 17.06) = 99.997% kept HE22 GLN 30 - QG1 VAL 42 8.33 +/- 0.94 0.182% * 0.8733% (0.53 0.02 0.02) = 0.002% HD22 ASN 69 - QG1 VAL 42 9.34 +/- 0.93 0.083% * 1.0046% (0.61 0.02 0.02) = 0.001% HE22 GLN 30 - QB ALA 47 15.89 +/- 1.15 0.003% * 1.1402% (0.69 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 42 16.10 +/- 0.37 0.003% * 0.3712% (0.22 0.02 0.02) = 0.000% HD22 ASN 69 - QB ALA 47 22.82 +/- 0.81 0.000% * 1.3116% (0.79 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2592 (7.03, 0.37, 21.60 ppm): 4 chemical-shift based assignments, quality = 0.395, support = 2.33, residual support = 9.37: O HN ALA 47 - QB ALA 47 2.42 +/- 0.06 96.559% * 62.6326% (0.39 2.36 9.53) = 98.028% kept QD PHE 95 - QG1 VAL 42 4.27 +/- 0.22 3.405% * 35.7181% (0.70 0.75 1.49) = 1.971% kept QD PHE 95 - QB ALA 47 9.32 +/- 0.34 0.031% * 1.2436% (0.91 0.02 0.02) = 0.001% HN ALA 47 - QG1 VAL 42 12.11 +/- 0.32 0.006% * 0.4058% (0.30 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2593 (1.37, 0.76, 21.16 ppm): 15 chemical-shift based assignments, quality = 0.598, support = 4.36, residual support = 37.4: HB VAL 42 - QG1 VAL 43 4.93 +/- 0.25 11.714% * 65.9059% (0.62 1.00 4.67 41.00) = 88.257% kept HB3 ASP- 44 - QG1 VAL 43 6.64 +/- 0.39 2.101% * 27.9227% (0.34 1.00 3.62 15.35) = 6.707% kept T HB3 LEU 73 - QG1 VAL 43 6.19 +/- 0.76 7.351% * 3.1415% (0.69 10.00 0.02 8.25) = 2.640% kept HG LEU 98 - QG1 VAL 43 3.69 +/- 0.89 76.105% * 0.2659% (0.58 1.00 0.02 0.13) = 2.314% kept HG3 LYS+ 106 - QG1 VAL 43 7.84 +/- 0.59 0.696% * 0.3889% (0.85 1.00 0.02 0.02) = 0.031% QB ALA 84 - QG1 VAL 43 7.77 +/- 0.35 0.788% * 0.3142% (0.69 1.00 0.02 0.02) = 0.028% HB3 LEU 80 - QG1 VAL 43 8.32 +/- 0.49 0.541% * 0.0814% (0.18 1.00 0.02 0.02) = 0.005% HG3 LYS+ 33 - QG1 VAL 43 10.05 +/- 0.67 0.175% * 0.2493% (0.54 1.00 0.02 0.02) = 0.005% HB3 PRO 93 - QG1 VAL 43 10.82 +/- 0.77 0.118% * 0.3292% (0.72 1.00 0.02 0.02) = 0.004% HG3 LYS+ 102 - QG1 VAL 43 10.77 +/- 1.04 0.114% * 0.3292% (0.72 1.00 0.02 0.02) = 0.004% HB2 LEU 63 - QG1 VAL 43 9.44 +/- 0.34 0.242% * 0.1143% (0.25 1.00 0.02 0.02) = 0.003% HG3 LYS+ 65 - QG1 VAL 43 14.36 +/- 0.85 0.020% * 0.2824% (0.62 1.00 0.02 0.02) = 0.001% QB ALA 124 - QG1 VAL 43 14.72 +/- 0.83 0.016% * 0.2163% (0.47 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QG1 VAL 43 16.95 +/- 0.49 0.007% * 0.3566% (0.78 1.00 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 43 15.86 +/- 1.80 0.014% * 0.1025% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 1 structures by 0.22 A, kept. Peak 2594 (6.33, 0.76, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.292, support = 1.4, residual support = 6.23: T HH2 TRP 27 - QG1 VAL 43 1.88 +/- 0.20 85.508% * 45.1512% (0.31 10.00 1.20 6.23) = 82.927% kept T HZ3 TRP 27 - QG1 VAL 43 2.83 +/- 0.51 14.492% * 54.8488% (0.22 10.00 2.33 6.23) = 17.073% kept Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 2595 (9.17, 0.76, 21.16 ppm): 1 chemical-shift based assignment, quality = 0.804, support = 5.34, residual support = 60.4: HN VAL 43 - QG1 VAL 43 2.30 +/- 0.21 100.000% *100.0000% (0.80 5.34 60.39) = 100.000% kept Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2596 (8.80, 0.06, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.389, support = 3.7, residual support = 15.3: HN ASP- 44 - QG2 VAL 43 2.88 +/- 0.25 91.163% * 97.7026% (0.39 3.71 15.35) = 99.971% kept HN ASN 28 - QD2 LEU 31 4.92 +/- 0.77 7.399% * 0.2467% (0.18 0.02 18.63) = 0.020% HN ASN 28 - QG2 VAL 43 6.79 +/- 0.43 0.667% * 0.8598% (0.63 0.02 0.02) = 0.006% HN ASP- 44 - QD2 LEU 31 7.15 +/- 0.59 0.503% * 0.1513% (0.11 0.02 0.02) = 0.001% HN GLU- 25 - QG2 VAL 43 9.26 +/- 0.39 0.094% * 0.4901% (0.36 0.02 0.02) = 0.001% HN GLU- 25 - QD2 LEU 31 8.79 +/- 0.80 0.141% * 0.1406% (0.10 0.02 0.02) = 0.000% HN ASN 69 - QG2 VAL 43 13.21 +/- 0.52 0.011% * 0.3177% (0.23 0.02 0.02) = 0.000% HN ASN 69 - QD2 LEU 31 12.00 +/- 0.90 0.023% * 0.0912% (0.07 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2597 (9.17, 1.77, 34.62 ppm): 1 chemical-shift based assignment, quality = 0.866, support = 4.25, residual support = 60.4: O HN VAL 43 - HB VAL 43 2.99 +/- 0.15 100.000% *100.0000% (0.87 4.25 60.39) = 100.000% kept Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 2598 (9.31, 1.77, 34.62 ppm): 1 chemical-shift based assignment, quality = 0.508, support = 1.5, residual support = 16.4: HN MET 96 - HB VAL 43 3.70 +/- 0.31 100.000% *100.0000% (0.51 1.50 16.41) = 100.000% kept Distance limit 3.63 A violated in 1 structures by 0.13 A, kept. Peak 2599 (6.87, 1.34, 38.87 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 13.5: T QD PHE 45 - HB3 ASP- 44 4.63 +/- 0.11 100.000% *100.0000% (0.80 10.00 0.02 13.48) = 100.000% kept Distance limit 3.71 A violated in 20 structures by 0.91 A, eliminated. Peak unassigned. Peak 2600 (8.78, 1.34, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.36, residual support = 35.0: O HN ASP- 44 - HB3 ASP- 44 3.16 +/- 0.47 99.980% * 99.1491% (0.98 3.36 35.03) = 100.000% kept HN ASN 28 - HB3 ASP- 44 14.08 +/- 0.99 0.014% * 0.2699% (0.45 0.02 0.02) = 0.000% HN GLU- 25 - HB3 ASP- 44 16.28 +/- 1.05 0.006% * 0.5810% (0.97 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.10 A, kept. Peak 2601 (4.92, 2.27, 38.87 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 1.05, residual support = 5.07: HA LYS+ 74 - HB2 ASP- 44 3.52 +/- 0.52 99.914% * 85.7747% (0.92 1.00 1.05 5.08) = 99.986% kept T HA MET 92 - HB2 ASP- 44 11.79 +/- 0.66 0.086% * 14.2253% (0.80 10.00 0.02 0.02) = 0.014% Distance limit 3.85 A violated in 0 structures by 0.08 A, kept. Peak 2602 (8.78, 2.27, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.03, residual support = 35.0: O HN ASP- 44 - HB2 ASP- 44 2.71 +/- 0.27 99.991% * 99.0570% (0.98 3.03 35.03) = 100.000% kept HN ASN 28 - HB2 ASP- 44 13.76 +/- 0.45 0.007% * 0.2991% (0.45 0.02 0.02) = 0.000% HN GLU- 25 - HB2 ASP- 44 16.21 +/- 0.52 0.002% * 0.6439% (0.97 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2603 (8.77, 4.29, 51.33 ppm): 4 chemical-shift based assignments, quality = 0.492, support = 3.91, residual support = 24.4: O HN ASP- 44 - HA ASP- 44 2.91 +/- 0.00 19.334% * 80.5273% (0.80 3.78 35.03) = 50.602% kept O HN PHE 45 - HA ASP- 44 2.30 +/- 0.01 80.646% * 18.8461% (0.18 4.04 13.48) = 49.397% kept HN ALA 110 - HA ASP- 44 9.28 +/- 0.41 0.019% * 0.1817% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HA ASP- 44 15.95 +/- 0.44 0.001% * 0.4449% (0.84 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 2604 (5.97, 4.29, 51.33 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 2.0, residual support = 4.66: HA PHE 95 - HA ASP- 44 2.57 +/- 0.24 100.000% *100.0000% (0.87 2.00 4.66) = 100.000% kept Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2605 (3.96, 3.05, 39.30 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 2.96, residual support = 27.1: T HB THR 94 - HB2 PHE 45 2.77 +/- 0.41 99.755% * 98.9931% (0.65 10.00 2.96 27.14) = 100.000% kept QB SER 85 - HB2 PHE 45 10.32 +/- 0.40 0.051% * 0.1477% (0.97 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 PHE 45 10.56 +/- 0.51 0.048% * 0.1169% (0.76 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 PHE 45 10.05 +/- 0.28 0.060% * 0.0522% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 88 - HB2 PHE 45 10.06 +/- 0.41 0.066% * 0.0268% (0.18 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 45 13.65 +/- 0.29 0.009% * 0.0745% (0.49 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PHE 45 18.74 +/- 0.44 0.001% * 0.1413% (0.92 1.00 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 45 15.14 +/- 0.37 0.005% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 120 - HB2 PHE 45 19.08 +/- 0.55 0.001% * 0.1448% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PHE 45 20.74 +/- 0.57 0.001% * 0.1477% (0.97 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 45 19.61 +/- 0.52 0.001% * 0.0866% (0.57 1.00 0.02 0.02) = 0.000% HA GLN 32 - HB2 PHE 45 19.95 +/- 0.49 0.001% * 0.0303% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2606 (1.28, 3.05, 39.30 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 1.83, residual support = 8.62: QG2 THR 77 - HB2 PHE 45 3.58 +/- 0.19 94.903% * 94.3280% (0.45 1.84 8.62) = 99.945% kept QG2 ILE 56 - HB2 PHE 45 6.19 +/- 0.70 4.526% * 1.0281% (0.45 0.02 0.02) = 0.052% QB ALA 88 - HB2 PHE 45 8.71 +/- 0.40 0.506% * 0.3538% (0.15 0.02 0.02) = 0.002% QG2 THR 23 - HB2 PHE 45 13.27 +/- 0.48 0.039% * 2.1691% (0.95 0.02 0.02) = 0.001% QB ALA 34 - HB2 PHE 45 14.20 +/- 0.28 0.025% * 1.4834% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB2 PHE 45 25.03 +/- 0.50 0.001% * 0.6376% (0.28 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.06 A, kept. Peak 2607 (0.63, 3.05, 39.30 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 0.75, residual support = 8.86: T QG2 ILE 89 - HB2 PHE 45 2.51 +/- 0.33 99.911% * 99.8023% (1.00 10.00 0.75 8.86) = 100.000% kept QG1 VAL 83 - HB2 PHE 45 8.71 +/- 0.37 0.086% * 0.1510% (0.57 1.00 0.02 2.39) = 0.000% QD1 LEU 104 - HB2 PHE 45 14.94 +/- 0.76 0.003% * 0.0467% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2608 (1.31, 2.42, 39.30 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 2.25, residual support = 8.62: QG2 THR 77 - HB3 PHE 45 2.39 +/- 0.18 99.810% * 96.7442% (0.87 2.25 8.62) = 99.999% kept QB ALA 88 - HB3 PHE 45 9.11 +/- 0.38 0.037% * 0.9826% (0.99 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 PHE 45 7.34 +/- 0.87 0.149% * 0.1962% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 PHE 45 14.81 +/- 0.72 0.002% * 0.3721% (0.38 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 PHE 45 16.01 +/- 0.48 0.001% * 0.3060% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 PHE 45 20.69 +/- 0.41 0.000% * 0.6413% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 PHE 45 24.99 +/- 0.43 0.000% * 0.7576% (0.76 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2609 (0.64, 2.42, 39.30 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.75, residual support = 8.86: T QG2 ILE 89 - HB3 PHE 45 2.69 +/- 0.35 100.000% *100.0000% (0.69 10.00 0.75 8.86) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2610 (6.84, 3.05, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.92, residual support = 77.2: O QD PHE 45 - HB2 PHE 45 2.67 +/- 0.02 99.996% * 98.4758% (0.65 3.92 77.19) = 100.000% kept HD2 HIS 122 - HB2 PHE 45 15.21 +/- 0.63 0.003% * 0.6967% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB2 PHE 45 19.59 +/- 0.71 0.001% * 0.6738% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 PHE 45 20.23 +/- 1.47 0.001% * 0.1537% (0.20 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2611 (8.75, 3.05, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 3.68, residual support = 77.2: O HN PHE 45 - HB2 PHE 45 2.40 +/- 0.04 99.585% * 98.9653% (0.73 3.68 77.19) = 99.999% kept HN ASP- 44 - HB2 PHE 45 6.21 +/- 0.14 0.340% * 0.1651% (0.22 0.02 13.48) = 0.001% HN ALA 110 - HB2 PHE 45 8.12 +/- 0.51 0.073% * 0.6847% (0.92 0.02 0.02) = 0.001% HN GLU- 25 - HB2 PHE 45 15.58 +/- 0.48 0.001% * 0.1849% (0.25 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2612 (6.84, 2.42, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 4.62, residual support = 77.2: O QD PHE 45 - HB3 PHE 45 2.28 +/- 0.00 99.999% * 98.7043% (0.65 4.62 77.19) = 100.000% kept HD2 HIS 122 - HB3 PHE 45 16.76 +/- 0.59 0.001% * 0.5922% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB3 PHE 45 21.12 +/- 0.75 0.000% * 0.5728% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 PHE 45 20.16 +/- 1.64 0.000% * 0.1307% (0.20 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2613 (8.75, 2.42, 39.30 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.0, residual support = 77.2: O HN PHE 45 - HB3 PHE 45 3.61 +/- 0.02 97.369% * 99.0493% (0.73 4.00 77.19) = 99.994% kept HN ASP- 44 - HB3 PHE 45 6.75 +/- 0.09 2.279% * 0.1517% (0.22 0.02 13.48) = 0.004% HN ALA 110 - HB3 PHE 45 9.42 +/- 0.54 0.328% * 0.6291% (0.92 0.02 0.02) = 0.002% HN GLU- 25 - HB3 PHE 45 14.58 +/- 0.47 0.023% * 0.1699% (0.25 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2614 (5.04, 0.75, 18.88 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 1.22, residual support = 3.96: HA ASP- 76 - QG2 THR 46 2.45 +/- 0.38 100.000% *100.0000% (0.41 1.22 3.96) = 100.000% kept Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2615 (8.48, 0.75, 18.88 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 3.39, residual support = 34.5: HN THR 46 - QG2 THR 46 2.39 +/- 0.25 99.620% * 97.6986% (0.76 3.39 34.52) = 99.997% kept HN LYS+ 74 - QG2 THR 46 6.51 +/- 0.43 0.281% * 0.7550% (1.00 0.02 0.02) = 0.002% HN MET 92 - QG2 THR 46 8.06 +/- 0.41 0.096% * 0.4274% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 46 13.82 +/- 0.49 0.003% * 0.4884% (0.65 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 46 23.39 +/- 2.68 0.000% * 0.6306% (0.84 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 2616 (7.03, 0.75, 18.88 ppm): 2 chemical-shift based assignments, quality = 0.249, support = 3.2, residual support = 12.7: HN ALA 47 - QG2 THR 46 2.83 +/- 0.42 99.574% * 97.9522% (0.25 3.20 12.68) = 99.991% kept QD PHE 95 - QG2 THR 46 7.62 +/- 0.40 0.426% * 2.0478% (0.84 0.02 0.02) = 0.009% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2617 (2.82, 0.75, 18.88 ppm): 5 chemical-shift based assignments, quality = 0.305, support = 0.896, residual support = 0.766: QB CYS 50 - QG2 THR 46 3.55 +/- 0.87 58.934% * 75.2452% (0.31 0.99 0.87) = 88.259% kept QE LYS+ 74 - QG2 THR 46 3.79 +/- 1.16 40.910% * 14.4033% (0.28 0.21 0.02) = 11.728% kept HB2 PHE 72 - QG2 THR 46 10.37 +/- 0.62 0.124% * 4.9282% (1.00 0.02 0.02) = 0.012% HA ALA 64 - QG2 THR 46 12.91 +/- 0.65 0.030% * 2.0306% (0.41 0.02 0.02) = 0.001% HB3 ASN 69 - QG2 THR 46 19.74 +/- 0.55 0.002% * 3.3928% (0.69 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 3 structures by 0.12 A, kept. Peak 2619 (9.46, 3.99, 61.71 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 2.61, residual support = 9.77: O HN SER 48 - HA SER 48 2.71 +/- 0.04 99.997% * 99.4917% (0.49 2.61 9.77) = 100.000% kept HN SER 48 - HB2 SER 82 15.86 +/- 0.93 0.003% * 0.3348% (0.21 0.02 0.02) = 0.000% HN SER 48 - HA VAL 70 24.88 +/- 0.33 0.000% * 0.1735% (0.11 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2620 (9.45, 3.94, 63.31 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 2.61, residual support = 9.77: O HN SER 48 - QB SER 48 2.21 +/- 0.05 99.998% * 99.6158% (0.95 2.61 9.77) = 100.000% kept HN SER 48 - QB SER 85 13.58 +/- 0.77 0.002% * 0.1859% (0.23 0.02 0.02) = 0.000% HN SER 48 - QB SER 117 21.85 +/- 0.61 0.000% * 0.1983% (0.25 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2621 (6.63, 3.69, 29.61 ppm): 4 chemical-shift based assignments, quality = 0.894, support = 4.07, residual support = 70.6: O HN TRP 49 - HB2 TRP 49 3.58 +/- 0.02 65.069% * 87.8934% (0.95 4.12 75.38) = 93.383% kept HN CYS 50 - HB2 TRP 49 3.98 +/- 0.13 34.930% * 11.6009% (0.15 3.33 2.86) = 6.617% kept HE22 GLN 30 - HB2 TRP 49 23.75 +/- 1.32 0.001% * 0.4164% (0.92 0.02 0.02) = 0.000% HD22 ASN 69 - HB2 TRP 49 31.50 +/- 1.06 0.000% * 0.0893% (0.20 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2622 (7.36, 3.69, 29.61 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 3.76, residual support = 75.4: O HD1 TRP 49 - HB2 TRP 49 3.91 +/- 0.01 99.977% * 98.3857% (0.80 3.76 75.38) = 100.000% kept HD2 HIS 22 - HB2 TRP 49 17.36 +/- 1.82 0.016% * 0.6029% (0.92 0.02 0.02) = 0.000% HN THR 23 - HB2 TRP 49 20.13 +/- 0.59 0.006% * 0.1008% (0.15 0.02 0.02) = 0.000% HN LEU 67 - HB2 TRP 49 26.12 +/- 0.64 0.001% * 0.2928% (0.45 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 TRP 49 33.42 +/- 1.08 0.000% * 0.6178% (0.95 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.54 A, kept. Peak 2623 (6.63, 3.15, 29.61 ppm): 4 chemical-shift based assignments, quality = 0.783, support = 4.11, residual support = 74.6: O HN TRP 49 - HB3 TRP 49 2.65 +/- 0.24 92.362% * 87.8743% (0.79 4.12 75.38) = 98.918% kept HN CYS 50 - HB3 TRP 49 4.03 +/- 0.16 7.638% * 11.6202% (0.13 3.34 2.86) = 1.082% kept HE22 GLN 30 - HB3 TRP 49 23.26 +/- 1.47 0.000% * 0.4163% (0.77 0.02 0.02) = 0.000% HD22 ASN 69 - HB3 TRP 49 31.81 +/- 0.90 0.000% * 0.0893% (0.17 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2624 (7.36, 3.15, 29.61 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 3.76, residual support = 75.4: O HD1 TRP 49 - HB3 TRP 49 3.09 +/- 0.11 99.993% * 98.3861% (0.67 3.76 75.38) = 100.000% kept HD2 HIS 22 - HB3 TRP 49 16.64 +/- 1.85 0.005% * 0.6027% (0.77 0.02 0.02) = 0.000% HN THR 23 - HB3 TRP 49 19.20 +/- 0.65 0.002% * 0.1007% (0.13 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 49 26.63 +/- 0.54 0.000% * 0.2927% (0.37 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 TRP 49 32.86 +/- 1.05 0.000% * 0.6177% (0.79 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2625 (2.64, 3.15, 29.61 ppm): 3 chemical-shift based assignments, quality = 0.719, support = 0.0198, residual support = 3.46: HB2 PRO 52 - HB3 TRP 49 9.72 +/- 0.26 98.636% * 45.9163% (0.72 0.02 3.49) = 99.177% kept HB2 ASP- 62 - HB3 TRP 49 22.24 +/- 0.53 0.700% * 45.9163% (0.72 0.02 0.02) = 0.704% HG2 MET 96 - HB3 TRP 49 22.46 +/- 0.46 0.663% * 8.1674% (0.13 0.02 0.02) = 0.119% Distance limit 3.75 A violated in 20 structures by 5.97 A, eliminated. Peak unassigned. Peak 2626 (2.40, 3.15, 29.61 ppm): 6 chemical-shift based assignments, quality = 0.467, support = 0.0199, residual support = 0.0199: HB3 PHE 45 - HB3 TRP 49 12.57 +/- 0.18 49.719% * 16.1708% (0.47 0.02 0.02) = 51.274% kept QG GLU- 79 - HB3 TRP 49 13.28 +/- 1.36 37.055% * 13.9029% (0.41 0.02 0.02) = 32.854% kept QE LYS+ 112 - HB3 TRP 49 16.87 +/- 0.92 9.134% * 16.1708% (0.47 0.02 0.02) = 9.419% kept HB VAL 107 - HB3 TRP 49 19.75 +/- 0.61 3.411% * 27.0190% (0.79 0.02 0.02) = 5.877% kept QG GLN 32 - HB3 TRP 49 29.02 +/- 1.01 0.336% * 22.8711% (0.67 0.02 0.02) = 0.490% HG2 GLU- 29 - HB3 TRP 49 28.75 +/- 0.64 0.346% * 3.8655% (0.11 0.02 0.02) = 0.085% Distance limit 3.81 A violated in 20 structures by 7.31 A, eliminated. Peak unassigned. Peak 2627 (0.38, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 4.29, residual support = 11.2: QB ALA 47 - QB CYS 50 3.87 +/- 0.08 99.649% * 99.0032% (0.65 4.29 11.19) = 99.999% kept QB ALA 64 - QB CYS 50 11.81 +/- 0.86 0.138% * 0.4621% (0.65 0.02 0.02) = 0.001% QG1 VAL 42 - QB CYS 50 11.97 +/- 0.85 0.126% * 0.3758% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 112 - QB CYS 50 12.77 +/- 0.93 0.087% * 0.1590% (0.22 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.41 A, kept. Peak 2628 (3.83, 2.80, 44.93 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 1.5, residual support = 8.2: T HB2 CYS 53 - QB CYS 50 2.56 +/- 0.66 97.237% * 99.5977% (1.00 10.00 1.50 8.20) = 99.997% kept HD3 PRO 52 - QB CYS 50 5.56 +/- 0.22 2.615% * 0.0966% (0.73 1.00 0.02 0.02) = 0.003% HD2 PRO 58 - QB CYS 50 8.30 +/- 0.67 0.143% * 0.0648% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 83 - QB CYS 50 16.62 +/- 0.84 0.002% * 0.0547% (0.41 1.00 0.02 0.02) = 0.000% HA GLN 30 - QB CYS 50 20.14 +/- 0.94 0.001% * 0.1066% (0.80 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QB CYS 50 17.51 +/- 0.76 0.002% * 0.0296% (0.22 1.00 0.02 0.02) = 0.000% HA GLU- 100 - QB CYS 50 24.92 +/- 1.03 0.000% * 0.0500% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.02 A, kept. Peak 2629 (6.61, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.785, support = 1.39, residual support = 6.84: O HN CYS 50 - QB CYS 50 2.92 +/- 0.13 93.135% * 38.7904% (0.80 1.27 7.30) = 89.658% kept HN TRP 49 - QB CYS 50 4.53 +/- 0.10 6.858% * 60.7596% (0.65 2.46 2.86) = 10.342% kept HN VAL 83 - QB CYS 50 15.61 +/- 0.72 0.004% * 0.2599% (0.34 0.02 0.02) = 0.000% HE22 GLN 30 - QB CYS 50 16.62 +/- 1.18 0.003% * 0.1900% (0.25 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2630 (3.94, 4.27, 48.66 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 2.81, residual support = 9.83: O T HA2 GLY 51 - HA1 GLY 51 1.75 +/- 0.00 99.992% * 97.0144% (0.87 10.00 2.81 9.83) = 100.000% kept T QB SER 48 - HA1 GLY 51 8.62 +/- 0.52 0.008% * 1.1159% (1.00 10.00 0.02 0.02) = 0.000% T QB SER 85 - HA1 GLY 51 19.10 +/- 0.61 0.000% * 0.7235% (0.65 10.00 0.02 0.02) = 0.000% HB THR 94 - HA1 GLY 51 13.92 +/- 0.21 0.000% * 0.1079% (0.97 1.00 0.02 0.02) = 0.000% T QB SER 117 - HA1 GLY 51 19.43 +/- 0.62 0.000% * 0.6784% (0.61 10.00 0.02 0.02) = 0.000% HA PHE 60 - HA1 GLY 51 17.34 +/- 0.59 0.000% * 0.0151% (0.14 1.00 0.02 0.02) = 0.000% HA ALA 120 - HA1 GLY 51 24.66 +/- 0.79 0.000% * 0.1058% (0.95 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HA1 GLY 51 23.18 +/- 0.91 0.000% * 0.0633% (0.57 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA1 GLY 51 26.93 +/- 0.69 0.000% * 0.1032% (0.92 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HA1 GLY 51 26.50 +/- 0.78 0.000% * 0.0724% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 2631 (3.34, 2.63, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.981, support = 1.52, residual support = 7.71: HD3 PRO 93 - HB2 PRO 52 2.85 +/- 0.45 91.475% * 21.2178% (0.98 1.17 2.26) = 88.424% kept HB3 CYS 53 - HB2 PRO 52 5.34 +/- 0.60 3.282% * 76.8789% (0.99 4.21 49.70) = 11.495% kept QB PHE 55 - HB2 PRO 52 4.97 +/- 0.54 4.964% * 0.3406% (0.92 0.02 0.02) = 0.077% HD2 ARG+ 54 - HB2 PRO 52 8.70 +/- 0.70 0.182% * 0.3560% (0.97 0.02 0.02) = 0.003% HB2 PHE 59 - HB2 PRO 52 10.58 +/- 1.11 0.069% * 0.2534% (0.69 0.02 0.02) = 0.001% HB2 PHE 59 - HG2 MET 96 13.06 +/- 0.50 0.013% * 0.0744% (0.20 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 MET 96 15.03 +/- 0.35 0.006% * 0.1062% (0.29 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 MET 96 16.33 +/- 0.95 0.004% * 0.1074% (0.29 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 96 16.68 +/- 0.75 0.003% * 0.1000% (0.27 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 MET 96 18.44 +/- 0.99 0.002% * 0.1046% (0.28 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 PRO 52 24.04 +/- 1.24 0.000% * 0.3560% (0.97 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 MET 96 23.11 +/- 0.88 0.000% * 0.1046% (0.28 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2632 (3.31, 1.84, 32.81 ppm): 12 chemical-shift based assignments, quality = 0.408, support = 1.22, residual support = 2.95: T HD3 PRO 93 - HB3 PRO 52 4.07 +/- 0.24 76.576% * 79.5079% (0.41 10.00 1.17 2.26) = 98.471% kept HB3 CYS 53 - HB3 PRO 52 6.58 +/- 0.58 5.114% * 17.7528% (0.25 1.00 4.31 49.70) = 1.468% kept QB PHE 55 - HB3 PRO 52 5.34 +/- 0.46 16.828% * 0.1737% (0.53 1.00 0.02 0.02) = 0.047% T HD2 ARG+ 54 - HB3 PRO 52 8.55 +/- 0.91 1.215% * 0.6535% (0.20 10.00 0.02 0.02) = 0.013% HB2 PHE 59 - HB3 PRO 52 12.10 +/- 1.13 0.144% * 0.2644% (0.80 1.00 0.02 0.02) = 0.001% T HD3 PRO 68 - HB3 PRO 52 25.62 +/- 1.23 0.001% * 1.4804% (0.45 10.00 0.02 0.02) = 0.000% HD3 PRO 93 - QB LYS+ 81 13.48 +/- 0.73 0.065% * 0.0156% (0.05 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - QB LYS+ 81 15.08 +/- 1.08 0.034% * 0.0094% (0.03 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - QB LYS+ 81 21.47 +/- 0.85 0.004% * 0.0750% (0.02 10.00 0.02 0.02) = 0.000% QB PHE 55 - QB LYS+ 81 18.05 +/- 0.95 0.010% * 0.0199% (0.06 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - QB LYS+ 81 19.50 +/- 0.80 0.007% * 0.0303% (0.09 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - QB LYS+ 81 26.88 +/- 0.72 0.001% * 0.0170% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 4 structures by 0.35 A, kept. Peak 2633 (1.45, 2.63, 32.81 ppm): 26 chemical-shift based assignments, quality = 0.276, support = 0.0286, residual support = 0.0199: QB ALA 110 - HB2 PRO 52 2.99 +/- 0.50 99.333% * 1.5615% (0.28 0.02 0.02) = 97.664% kept HG2 LYS+ 102 - HG2 MET 96 11.10 +/- 0.74 0.057% * 45.7424% (0.29 0.56 0.02) = 1.633% kept HB3 LEU 115 - HB2 PRO 52 10.20 +/- 0.79 0.085% * 4.6911% (0.84 0.02 0.02) = 0.251% HG LEU 40 - HG2 MET 96 9.93 +/- 1.13 0.143% * 1.3780% (0.25 0.02 0.02) = 0.124% HG LEU 73 - HG2 MET 96 10.67 +/- 0.88 0.080% * 1.5922% (0.28 0.02 0.02) = 0.080% HG LEU 115 - HB2 PRO 52 10.71 +/- 1.21 0.076% * 1.5615% (0.28 0.02 0.02) = 0.074% QB ALA 61 - HB2 PRO 52 11.77 +/- 0.60 0.036% * 2.7337% (0.49 0.02 0.02) = 0.062% HB3 LEU 115 - HG2 MET 96 12.49 +/- 0.69 0.030% * 1.3780% (0.25 0.02 0.02) = 0.026% HG LEU 80 - HG2 MET 96 13.06 +/- 1.32 0.049% * 0.5092% (0.09 0.02 0.02) = 0.016% QB ALA 110 - HG2 MET 96 12.72 +/- 0.56 0.025% * 0.4587% (0.08 0.02 0.02) = 0.007% QG LYS+ 66 - HB2 PRO 52 18.41 +/- 1.14 0.002% * 4.6911% (0.84 0.02 0.02) = 0.007% HG LEU 73 - HB2 PRO 52 19.31 +/- 0.60 0.002% * 5.4200% (0.97 0.02 0.02) = 0.006% QB ALA 61 - HG2 MET 96 14.43 +/- 0.49 0.012% * 0.8030% (0.14 0.02 0.02) = 0.006% HB3 LEU 67 - HG2 MET 96 15.44 +/- 1.48 0.009% * 1.0673% (0.19 0.02 0.02) = 0.006% HG LEU 115 - HG2 MET 96 14.27 +/- 1.71 0.020% * 0.4587% (0.08 0.02 0.02) = 0.006% HG LEU 67 - HG2 MET 96 16.30 +/- 1.49 0.007% * 1.1980% (0.21 0.02 0.02) = 0.005% QB ALA 120 - HB2 PRO 52 16.57 +/- 0.81 0.004% * 1.5615% (0.28 0.02 0.02) = 0.004% QG LYS+ 66 - HG2 MET 96 16.91 +/- 0.58 0.005% * 1.3780% (0.25 0.02 0.02) = 0.004% HG LEU 80 - HB2 PRO 52 18.28 +/- 1.16 0.004% * 1.7334% (0.31 0.02 0.02) = 0.004% QB ALA 120 - HG2 MET 96 14.13 +/- 0.65 0.013% * 0.4587% (0.08 0.02 0.02) = 0.004% HG LEU 40 - HB2 PRO 52 22.45 +/- 0.86 0.001% * 4.6911% (0.84 0.02 0.02) = 0.002% HG LEU 67 - HB2 PRO 52 22.79 +/- 1.61 0.001% * 4.0782% (0.73 0.02 0.02) = 0.002% HB3 LEU 67 - HB2 PRO 52 22.28 +/- 0.79 0.001% * 3.6332% (0.65 0.02 0.02) = 0.002% HG12 ILE 19 - HG2 MET 96 16.77 +/- 0.93 0.005% * 0.3673% (0.07 0.02 0.02) = 0.001% HG2 LYS+ 102 - HB2 PRO 52 27.44 +/- 1.07 0.000% * 5.6037% (1.00 0.02 0.02) = 0.001% HG12 ILE 19 - HB2 PRO 52 22.36 +/- 0.87 0.001% * 1.2504% (0.22 0.02 0.02) = 0.001% Distance limit 3.05 A violated in 3 structures by 0.18 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2634 (1.34, 3.98, 51.93 ppm): 13 chemical-shift based assignments, quality = 0.641, support = 0.0196, residual support = 1.91: HB3 PRO 93 - HD2 PRO 52 6.79 +/- 0.61 88.734% * 5.3763% (0.65 1.00 0.02 2.26) = 84.515% kept HB3 ASP- 44 - HD2 PRO 52 12.00 +/- 0.71 3.269% * 8.1462% (0.98 1.00 0.02 0.02) = 4.718% kept QB ALA 84 - HD2 PRO 52 11.58 +/- 0.39 4.105% * 5.7087% (0.69 1.00 0.02 0.02) = 4.152% kept T QB ALA 88 - HD2 PRO 52 14.61 +/- 0.67 1.067% * 14.5547% (0.18 10.00 0.02 0.02) = 2.752% kept HG2 LYS+ 111 - HD2 PRO 52 13.68 +/- 0.88 1.427% * 6.9417% (0.84 1.00 0.02 0.02) = 1.754% kept HB3 LEU 80 - HD2 PRO 52 15.94 +/- 0.94 0.653% * 8.1462% (0.98 1.00 0.02 0.02) = 0.942% HB2 LEU 63 - HD2 PRO 52 17.05 +/- 0.57 0.382% * 8.3107% (1.00 1.00 0.02 0.02) = 0.562% T HG3 LYS+ 106 - HD2 PRO 52 19.69 +/- 0.50 0.161% * 12.8231% (0.15 10.00 0.02 0.02) = 0.367% HG LEU 98 - HD2 PRO 52 21.30 +/- 1.09 0.103% * 6.6547% (0.80 1.00 0.02 0.02) = 0.122% QB ALA 124 - HD2 PRO 52 25.13 +/- 0.50 0.037% * 7.4533% (0.90 1.00 0.02 0.02) = 0.049% HB2 LEU 31 - HD2 PRO 52 25.39 +/- 0.62 0.036% * 7.4533% (0.90 1.00 0.02 0.02) = 0.047% HG2 LYS+ 99 - HD2 PRO 52 28.26 +/- 0.51 0.019% * 4.7052% (0.57 1.00 0.02 0.02) = 0.016% HG2 LYS+ 38 - HD2 PRO 52 33.28 +/- 0.51 0.007% * 3.7260% (0.45 1.00 0.02 0.02) = 0.005% Distance limit 3.51 A violated in 20 structures by 3.16 A, eliminated. Peak unassigned. Peak 2635 (3.99, 3.84, 51.93 ppm): 13 chemical-shift based assignments, quality = 0.801, support = 7.72, residual support = 204.5: O T HD2 PRO 52 - HD3 PRO 52 1.75 +/- 0.00 99.994% * 97.1447% (0.80 10.00 7.72 204.52) = 100.000% kept T HA SER 48 - HD3 PRO 52 8.90 +/- 0.36 0.006% * 1.2025% (0.99 10.00 0.02 0.02) = 0.000% T HB2 SER 82 - HD3 PRO 52 21.62 +/- 0.69 0.000% * 0.8810% (0.73 10.00 0.02 0.02) = 0.000% HA ALA 88 - HD3 PRO 52 17.82 +/- 0.64 0.000% * 0.1171% (0.97 1.00 0.02 0.02) = 0.000% HA VAL 18 - HD3 PRO 52 19.67 +/- 0.84 0.000% * 0.0785% (0.65 1.00 0.02 0.02) = 0.000% QB SER 85 - HD3 PRO 52 17.21 +/- 0.64 0.000% * 0.0212% (0.18 1.00 0.02 0.02) = 0.000% T HA VAL 70 - HD3 PRO 52 26.10 +/- 0.64 0.000% * 0.2401% (0.20 10.00 0.02 0.02) = 0.000% HA GLN 116 - HD3 PRO 52 18.30 +/- 0.67 0.000% * 0.0240% (0.20 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HD3 PRO 52 23.08 +/- 0.84 0.000% * 0.0270% (0.22 1.00 0.02 0.02) = 0.000% HA GLN 32 - HD3 PRO 52 30.84 +/- 0.56 0.000% * 0.1148% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HD3 PRO 52 28.86 +/- 0.45 0.000% * 0.0736% (0.61 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 PRO 52 26.34 +/- 0.69 0.000% * 0.0212% (0.18 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HD3 PRO 52 31.60 +/- 0.50 0.000% * 0.0544% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2636 (3.85, 3.98, 51.93 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 7.72, residual support = 204.5: O T HD3 PRO 52 - HD2 PRO 52 1.75 +/- 0.00 99.400% * 98.5557% (0.87 10.00 7.72 204.52) = 100.000% kept HB2 CYS 53 - HD2 PRO 52 4.30 +/- 0.49 0.600% * 0.0426% (0.38 1.00 0.02 49.70) = 0.000% T HB3 SER 82 - HD2 PRO 52 20.33 +/- 0.48 0.000% * 1.0488% (0.92 10.00 0.02 0.02) = 0.000% HA ILE 89 - HD2 PRO 52 12.95 +/- 0.63 0.001% * 0.0509% (0.45 1.00 0.02 0.02) = 0.000% HB THR 118 - HD2 PRO 52 17.71 +/- 0.63 0.000% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% HA GLN 30 - HD2 PRO 52 25.19 +/- 0.60 0.000% * 0.0910% (0.80 1.00 0.02 0.02) = 0.000% QB SER 13 - HD2 PRO 52 26.72 +/- 2.20 0.000% * 0.0735% (0.65 1.00 0.02 0.02) = 0.000% HB THR 39 - HD2 PRO 52 27.12 +/- 0.56 0.000% * 0.0689% (0.61 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HD2 PRO 52 30.14 +/- 0.49 0.000% * 0.0509% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 2637 (4.28, 3.84, 51.93 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 3.95, residual support = 15.6: O HA1 GLY 51 - HD3 PRO 52 2.41 +/- 0.11 99.962% * 86.5242% (0.76 1.00 3.95 15.63) = 100.000% kept HB THR 77 - HD3 PRO 52 10.18 +/- 0.63 0.020% * 0.5143% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 57 - HD3 PRO 52 10.91 +/- 0.50 0.013% * 0.2571% (0.45 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HD3 PRO 52 13.97 +/- 0.37 0.003% * 0.4790% (0.84 1.00 0.02 0.02) = 0.000% HA GLU- 79 - HD3 PRO 52 16.27 +/- 0.70 0.001% * 0.5294% (0.92 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HD3 PRO 52 24.41 +/- 0.45 0.000% * 5.5343% (0.97 10.00 0.02 0.02) = 0.000% HA SER 85 - HD3 PRO 52 17.92 +/- 0.59 0.001% * 0.5143% (0.90 1.00 0.02 0.02) = 0.000% T HA THR 39 - HD3 PRO 52 29.96 +/- 0.54 0.000% * 4.9743% (0.87 10.00 0.02 0.02) = 0.000% HA ASP- 86 - HD3 PRO 52 21.74 +/- 0.41 0.000% * 0.1004% (0.18 1.00 0.02 0.02) = 0.000% HA MET 11 - HD3 PRO 52 35.80 +/- 3.37 0.000% * 0.4592% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 12 - HD3 PRO 52 33.46 +/- 2.25 0.000% * 0.1135% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2638 (4.29, 3.98, 51.93 ppm): 12 chemical-shift based assignments, quality = 0.341, support = 5.38, residual support = 15.6: O HA1 GLY 51 - HD2 PRO 52 3.23 +/- 0.11 99.771% * 76.4282% (0.34 1.00 5.38 15.63) = 99.997% kept HB THR 77 - HD2 PRO 52 9.39 +/- 0.49 0.179% * 0.8045% (0.97 1.00 0.02 0.02) = 0.002% T HA SER 85 - HD2 PRO 52 17.26 +/- 0.57 0.004% * 8.0448% (0.97 10.00 0.02 0.02) = 0.000% HA ASP- 44 - HD2 PRO 52 12.44 +/- 0.37 0.032% * 0.8262% (0.99 1.00 0.02 0.02) = 0.000% T HA ILE 103 - HD2 PRO 52 23.20 +/- 0.46 0.001% * 7.4759% (0.90 10.00 0.02 0.02) = 0.000% HA GLU- 79 - HD2 PRO 52 15.26 +/- 0.58 0.009% * 0.4386% (0.53 1.00 0.02 0.02) = 0.000% T HA THR 39 - HD2 PRO 52 28.36 +/- 0.53 0.000% * 3.7373% (0.45 10.00 0.02 0.02) = 0.000% HA ASP- 86 - HD2 PRO 52 20.85 +/- 0.36 0.001% * 0.4386% (0.53 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HD2 PRO 52 26.61 +/- 0.98 0.000% * 0.3737% (0.45 1.00 0.02 0.02) = 0.000% HA MET 11 - HD2 PRO 52 34.14 +/- 3.33 0.000% * 0.8317% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 12 - HD2 PRO 52 31.78 +/- 2.21 0.000% * 0.4719% (0.57 1.00 0.02 0.02) = 0.000% HA LEU 104 - HD2 PRO 52 25.09 +/- 0.40 0.000% * 0.1286% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2639 (2.33, 3.84, 51.93 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 6.6, residual support = 204.5: O HG2 PRO 52 - HD3 PRO 52 2.51 +/- 0.29 99.195% * 98.9770% (0.90 6.60 204.52) = 99.999% kept HG2 MET 92 - HD3 PRO 52 6.24 +/- 0.65 0.794% * 0.1256% (0.38 0.02 0.02) = 0.001% QG GLU- 114 - HD3 PRO 52 13.73 +/- 1.13 0.006% * 0.1500% (0.45 0.02 0.02) = 0.000% HB2 GLU- 79 - HD3 PRO 52 15.35 +/- 0.69 0.002% * 0.1760% (0.53 0.02 0.02) = 0.000% HB2 PRO 58 - HD3 PRO 52 14.91 +/- 0.86 0.003% * 0.1141% (0.34 0.02 0.02) = 0.000% HG3 GLU- 25 - HD3 PRO 52 28.74 +/- 0.46 0.000% * 0.3316% (0.99 0.02 0.02) = 0.000% HG3 GLU- 36 - HD3 PRO 52 35.35 +/- 0.63 0.000% * 0.1256% (0.38 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2640 (2.08, 3.84, 51.93 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 6.6, residual support = 204.5: O HG3 PRO 52 - HD3 PRO 52 2.70 +/- 0.29 99.687% * 98.1960% (0.97 1.00 6.60 204.52) = 99.998% kept T HB2 PRO 93 - HD3 PRO 52 7.30 +/- 0.51 0.304% * 0.6105% (0.20 10.00 0.02 2.26) = 0.002% HG2 PRO 58 - HD3 PRO 52 13.31 +/- 0.73 0.008% * 0.2977% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD3 PRO 52 28.46 +/- 1.42 0.000% * 0.2848% (0.92 1.00 0.02 0.02) = 0.000% HB VAL 24 - HD3 PRO 52 22.68 +/- 0.95 0.000% * 0.0769% (0.25 1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HD3 PRO 52 28.45 +/- 1.00 0.000% * 0.1623% (0.53 1.00 0.02 0.02) = 0.000% QB GLN 32 - HD3 PRO 52 27.45 +/- 0.52 0.000% * 0.0952% (0.31 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HD3 PRO 52 36.17 +/- 4.02 0.000% * 0.2767% (0.90 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2641 (1.85, 3.84, 51.93 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 6.71, residual support = 204.5: O HB3 PRO 52 - HD3 PRO 52 3.53 +/- 0.00 97.621% * 95.8489% (0.57 6.71 204.52) = 99.990% kept HG2 ARG+ 54 - HD3 PRO 52 7.06 +/- 0.52 1.752% * 0.4775% (0.95 0.02 0.02) = 0.009% HB ILE 56 - HD3 PRO 52 8.63 +/- 0.90 0.562% * 0.1259% (0.25 0.02 0.02) = 0.001% HB3 GLN 90 - HD3 PRO 52 13.53 +/- 0.76 0.033% * 0.3858% (0.76 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 PRO 52 15.44 +/- 0.61 0.015% * 0.3467% (0.69 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 PRO 52 16.13 +/- 0.45 0.011% * 0.3265% (0.65 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 PRO 52 22.01 +/- 0.49 0.002% * 0.4660% (0.92 0.02 0.02) = 0.000% HB ILE 103 - HD3 PRO 52 24.97 +/- 0.54 0.001% * 0.4871% (0.97 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 52 24.42 +/- 1.06 0.001% * 0.2858% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 PRO 52 26.41 +/- 0.50 0.001% * 0.4216% (0.84 0.02 0.02) = 0.000% HG3 PRO 68 - HD3 PRO 52 28.64 +/- 1.42 0.000% * 0.4948% (0.98 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 52 23.93 +/- 0.60 0.001% * 0.1558% (0.31 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 52 24.36 +/- 0.49 0.001% * 0.0999% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 PRO 52 33.74 +/- 0.46 0.000% * 0.0779% (0.15 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2642 (8.10, 3.84, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 6.09, residual support = 49.7: HN CYS 53 - HD3 PRO 52 3.66 +/- 0.01 99.989% * 99.3007% (0.61 6.09 49.70) = 100.000% kept HN LEU 80 - HD3 PRO 52 17.35 +/- 0.97 0.010% * 0.2018% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD3 PRO 52 24.64 +/- 0.44 0.001% * 0.3479% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD3 PRO 52 28.55 +/- 0.44 0.000% * 0.1495% (0.28 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 2643 (9.58, 3.84, 51.93 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 3.95, residual support = 15.6: HN GLY 51 - HD3 PRO 52 2.82 +/- 0.56 99.995% * 99.5263% (0.92 3.95 15.63) = 100.000% kept HN VAL 107 - HD3 PRO 52 16.21 +/- 0.47 0.005% * 0.4737% (0.87 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.01 A, kept. Peak 2644 (7.85, 3.98, 51.93 ppm): 6 chemical-shift based assignments, quality = 0.619, support = 0.02, residual support = 0.02: HN ARG+ 54 - HD2 PRO 52 4.25 +/- 0.17 90.813% * 16.5352% (0.61 0.02 0.02) = 89.198% kept HN PHE 55 - HD2 PRO 52 6.25 +/- 0.15 9.127% * 19.7962% (0.73 0.02 0.02) = 10.733% kept HN ASP- 62 - HD2 PRO 52 15.62 +/- 0.47 0.039% * 25.1660% (0.92 0.02 0.02) = 0.058% HN ALA 88 - HD2 PRO 52 17.77 +/- 0.46 0.018% * 6.7978% (0.25 0.02 0.02) = 0.007% HN LEU 31 - HD2 PRO 52 24.35 +/- 0.47 0.003% * 26.3097% (0.97 0.02 0.02) = 0.004% HN LYS+ 38 - HD2 PRO 52 31.44 +/- 0.38 0.001% * 5.3951% (0.20 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 13 structures by 0.63 A, eliminated. Peak unassigned. Peak 2645 (8.10, 3.98, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 7.2, residual support = 49.7: HN CYS 53 - HD2 PRO 52 2.26 +/- 0.00 99.999% * 99.4079% (0.61 7.20 49.70) = 100.000% kept HN LEU 80 - HD2 PRO 52 16.15 +/- 0.95 0.001% * 0.1709% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD2 PRO 52 23.17 +/- 0.46 0.000% * 0.2946% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD2 PRO 52 26.92 +/- 0.44 0.000% * 0.1266% (0.28 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 2647 (2.79, 3.34, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 8.2: QB CYS 50 - HB3 CYS 53 3.14 +/- 0.74 96.504% * 96.8477% (0.92 1.50 8.20) = 99.951% kept QE LYS+ 74 - HB3 CYS 53 6.67 +/- 1.24 3.363% * 1.3233% (0.95 0.02 0.02) = 0.048% HB3 ASP- 78 - HB3 CYS 53 11.18 +/- 0.91 0.112% * 0.7920% (0.57 0.02 0.02) = 0.001% HB2 PHE 72 - HB3 CYS 53 14.31 +/- 0.91 0.020% * 0.2450% (0.18 0.02 0.02) = 0.000% HB3 ASN 69 - HB3 CYS 53 24.92 +/- 0.80 0.001% * 0.7920% (0.57 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.03 A, kept. Peak 2648 (2.80, 3.83, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 8.2: T QB CYS 50 - HB2 CYS 53 2.56 +/- 0.66 99.131% * 99.6254% (0.92 10.00 1.50 8.20) = 99.999% kept QE LYS+ 74 - HB2 CYS 53 6.84 +/- 1.09 0.827% * 0.1291% (0.90 1.00 0.02 0.02) = 0.001% HB3 ASP- 78 - HB2 CYS 53 11.40 +/- 0.65 0.035% * 0.0252% (0.18 1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HB2 CYS 53 14.47 +/- 1.04 0.007% * 0.0815% (0.57 1.00 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 CYS 53 25.13 +/- 0.85 0.000% * 0.1389% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.01 A, kept. Peak 2650 (1.26, 4.17, 63.73 ppm): 10 chemical-shift based assignments, quality = 0.946, support = 0.02, residual support = 0.02: T QG2 ILE 56 - HA CYS 53 2.38 +/- 0.44 99.863% * 41.1882% (0.95 10.00 0.02 0.02) = 99.989% kept QB ALA 91 - HA CYS 53 9.30 +/- 1.13 0.091% * 3.9049% (0.90 1.00 0.02 0.02) = 0.009% HG2 LYS+ 74 - HA CYS 53 9.21 +/- 0.76 0.043% * 1.4852% (0.34 1.00 0.02 0.02) = 0.002% T HG13 ILE 19 - HA CYS 53 18.04 +/- 0.94 0.001% * 24.6510% (0.57 10.00 0.02 0.02) = 0.000% T HG LEU 71 - HA CYS 53 19.67 +/- 1.31 0.000% * 13.4389% (0.31 10.00 0.02 0.02) = 0.000% QG2 THR 39 - HA CYS 53 18.98 +/- 0.63 0.001% * 3.9049% (0.90 1.00 0.02 0.02) = 0.000% QB ALA 34 - HA CYS 53 18.83 +/- 0.50 0.001% * 3.4865% (0.80 1.00 0.02 0.02) = 0.000% QG2 THR 23 - HA CYS 53 18.03 +/- 0.68 0.001% * 1.9521% (0.45 1.00 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA CYS 53 24.31 +/- 1.12 0.000% * 1.6341% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA CYS 53 30.21 +/- 0.63 0.000% * 4.3541% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2651 (8.10, 4.17, 63.73 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.89, residual support = 43.2: O HN CYS 53 - HA CYS 53 2.75 +/- 0.04 99.997% * 99.1315% (0.61 4.89 43.24) = 100.000% kept HN LEU 80 - HA CYS 53 16.70 +/- 1.08 0.002% * 0.2507% (0.38 0.02 0.02) = 0.000% HN THR 26 - HA CYS 53 22.27 +/- 0.75 0.000% * 0.4321% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HA CYS 53 23.81 +/- 0.69 0.000% * 0.1857% (0.28 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2652 (8.10, 3.83, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 5.03, residual support = 43.2: O HN CYS 53 - HB2 CYS 53 2.66 +/- 0.36 99.996% * 99.1550% (0.61 5.03 43.24) = 100.000% kept HN LEU 80 - HB2 CYS 53 15.60 +/- 1.25 0.003% * 0.2439% (0.38 0.02 0.02) = 0.000% HN THR 26 - HB2 CYS 53 21.32 +/- 0.87 0.000% * 0.4204% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HB2 CYS 53 24.05 +/- 0.73 0.000% * 0.1807% (0.28 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2653 (7.86, 3.83, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.23, residual support = 29.9: HN ARG+ 54 - HB2 CYS 53 3.26 +/- 0.15 94.064% * 98.9340% (0.97 5.23 29.92) = 99.992% kept HN PHE 55 - HB2 CYS 53 5.20 +/- 0.23 5.890% * 0.1211% (0.31 0.02 0.02) = 0.008% HN ASP- 62 - HB2 CYS 53 11.80 +/- 0.64 0.045% * 0.3710% (0.95 0.02 0.02) = 0.000% HN LEU 31 - HB2 CYS 53 21.92 +/- 0.78 0.001% * 0.3518% (0.90 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 CYS 53 28.50 +/- 0.68 0.000% * 0.2221% (0.57 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2654 (7.87, 3.34, 34.62 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.07, residual support = 29.9: HN ARG+ 54 - HB3 CYS 53 3.86 +/- 0.20 99.857% * 99.1258% (0.87 5.07 29.92) = 100.000% kept HN ASP- 62 - HB3 CYS 53 11.87 +/- 0.86 0.139% * 0.2371% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 CYS 53 21.47 +/- 0.84 0.004% * 0.2021% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 CYS 53 28.07 +/- 0.74 0.001% * 0.4350% (0.97 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.03 A, kept. Peak 2655 (1.61, 3.34, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.74, residual support = 162.5: O T HG3 ARG+ 54 - HD2 ARG+ 54 2.86 +/- 0.13 97.755% * 99.8484% (0.87 10.00 4.74 162.54) = 99.999% kept QB ALA 57 - HD2 ARG+ 54 6.30 +/- 1.28 2.242% * 0.0228% (0.20 1.00 0.02 0.02) = 0.001% HD3 LYS+ 111 - HD2 ARG+ 54 16.79 +/- 1.06 0.003% * 0.0256% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 ARG+ 54 23.87 +/- 1.42 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 ARG+ 54 27.25 +/- 2.00 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2656 (3.35, 3.25, 43.59 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 3.59, residual support = 162.5: O T HD2 ARG+ 54 - HD3 ARG+ 54 1.75 +/- 0.00 99.775% * 99.6886% (0.87 10.00 3.59 162.54) = 100.000% kept QB PHE 55 - HD3 ARG+ 54 6.04 +/- 1.30 0.211% * 0.0559% (0.49 1.00 0.02 3.02) = 0.000% HB3 CYS 53 - HD3 ARG+ 54 8.20 +/- 0.75 0.012% * 0.0920% (0.80 1.00 0.02 29.92) = 0.000% HD3 PRO 93 - HD3 ARG+ 54 10.87 +/- 1.05 0.002% * 0.0697% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD3 ARG+ 54 12.88 +/- 1.49 0.001% * 0.0287% (0.25 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HD3 ARG+ 54 24.09 +/- 2.00 0.000% * 0.0651% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2657 (3.24, 3.34, 43.59 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.59, residual support = 162.5: O T HD3 ARG+ 54 - HD2 ARG+ 54 1.75 +/- 0.00 100.000% * 99.9131% (1.00 10.00 3.59 162.54) = 100.000% kept HB3 HIS 22 - HD2 ARG+ 54 23.14 +/- 1.70 0.000% * 0.0869% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2658 (1.61, 3.25, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.74, residual support = 162.5: O T HG3 ARG+ 54 - HD3 ARG+ 54 2.61 +/- 0.30 97.625% * 99.8484% (0.87 10.00 3.74 162.54) = 99.999% kept QB ALA 57 - HD3 ARG+ 54 6.46 +/- 1.39 2.373% * 0.0228% (0.20 1.00 0.02 0.02) = 0.001% HD3 LYS+ 111 - HD3 ARG+ 54 17.20 +/- 1.71 0.002% * 0.0256% (0.22 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 ARG+ 54 24.26 +/- 1.41 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 ARG+ 54 27.16 +/- 2.21 0.000% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 2659 (1.88, 3.25, 43.59 ppm): 13 chemical-shift based assignments, quality = 0.487, support = 4.16, residual support = 162.5: O T HG2 ARG+ 54 - HD3 ARG+ 54 2.58 +/- 0.31 99.885% * 97.6350% (0.49 10.00 4.16 162.54) = 100.000% kept HB ILE 56 - HD3 ARG+ 54 9.57 +/- 0.98 0.060% * 0.1988% (0.99 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HD3 ARG+ 54 10.69 +/- 1.73 0.034% * 0.0825% (0.41 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HD3 ARG+ 54 12.75 +/- 1.81 0.018% * 0.1217% (0.61 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 ARG+ 54 19.32 +/- 0.82 0.001% * 0.1675% (0.84 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 ARG+ 54 26.35 +/- 2.24 0.000% * 0.8246% (0.41 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 ARG+ 54 20.57 +/- 1.09 0.001% * 0.1457% (0.73 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 ARG+ 54 21.31 +/- 0.63 0.000% * 0.1606% (0.80 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 ARG+ 54 23.59 +/- 1.05 0.000% * 0.1055% (0.53 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 ARG+ 54 26.08 +/- 1.47 0.000% * 0.1533% (0.76 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 ARG+ 54 27.31 +/- 1.50 0.000% * 0.1298% (0.65 1.00 0.02 0.02) = 0.000% HB ILE 103 - HD3 ARG+ 54 28.54 +/- 0.96 0.000% * 0.0899% (0.45 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 ARG+ 54 34.56 +/- 1.42 0.000% * 0.1852% (0.92 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2660 (2.04, 3.25, 43.59 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 4.07, residual support = 162.5: O HB2 ARG+ 54 - HD3 ARG+ 54 3.41 +/- 0.32 99.843% * 95.5980% (0.73 4.07 162.54) = 100.000% kept HB2 PRO 93 - HD3 ARG+ 54 10.91 +/- 0.88 0.122% * 0.2663% (0.41 0.02 0.02) = 0.000% HB ILE 119 - HD3 ARG+ 54 17.80 +/- 1.20 0.007% * 0.6251% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 111 - HD3 ARG+ 54 16.01 +/- 1.62 0.014% * 0.2209% (0.34 0.02 0.02) = 0.000% HB VAL 108 - HD3 ARG+ 54 18.70 +/- 1.04 0.004% * 0.5186% (0.80 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 ARG+ 54 19.07 +/- 2.53 0.006% * 0.1801% (0.28 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 ARG+ 54 26.17 +/- 1.61 0.001% * 0.6251% (0.97 0.02 0.02) = 0.000% HG3 GLN 30 - HD3 ARG+ 54 26.45 +/- 1.76 0.001% * 0.6251% (0.97 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 ARG+ 54 25.78 +/- 2.04 0.001% * 0.4190% (0.65 0.02 0.02) = 0.000% QB GLU- 15 - HD3 ARG+ 54 23.78 +/- 1.83 0.001% * 0.1801% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 ARG+ 54 33.77 +/- 1.23 0.000% * 0.6420% (0.99 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 ARG+ 54 30.60 +/- 1.46 0.000% * 0.0999% (0.15 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.02 A, kept. Peak 2661 (1.86, 1.60, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.923, support = 5.25, residual support = 162.5: O T HG2 ARG+ 54 - HG3 ARG+ 54 1.75 +/- 0.00 99.914% * 97.1361% (0.92 10.00 5.25 162.54) = 100.000% kept HB ILE 56 - HG3 ARG+ 54 8.19 +/- 1.31 0.019% * 0.0681% (0.65 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 ARG+ 54 7.22 +/- 1.58 0.063% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HG3 ARG+ 54 11.15 +/- 1.80 0.003% * 0.0208% (0.20 1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HG3 ARG+ 54 25.96 +/- 1.55 0.000% * 0.9128% (0.87 10.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 ARG+ 54 18.07 +/- 1.01 0.000% * 0.1031% (0.98 1.00 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 ARG+ 54 26.51 +/- 1.27 0.000% * 1.0430% (0.99 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 ARG+ 54 19.01 +/- 1.03 0.000% * 0.1052% (1.00 1.00 0.02 0.02) = 0.000% T HG LEU 123 - HG3 ARG+ 54 21.79 +/- 1.58 0.000% * 0.2082% (0.20 10.00 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 ARG+ 54 20.04 +/- 0.68 0.000% * 0.1043% (0.99 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 ARG+ 54 22.45 +/- 1.09 0.000% * 0.0995% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 103 - HG3 ARG+ 54 27.17 +/- 1.06 0.000% * 0.0944% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 ARG+ 54 25.04 +/- 1.22 0.000% * 0.0325% (0.31 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 ARG+ 54 33.63 +/- 1.08 0.000% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 0 structures by 0.00 A, kept. Peak 2662 (2.03, 1.60, 27.63 ppm): 13 chemical-shift based assignments, quality = 0.309, support = 5.15, residual support = 162.5: O HB2 ARG+ 54 - HG3 ARG+ 54 2.60 +/- 0.21 99.988% * 91.7744% (0.31 5.15 162.54) = 100.000% kept HB2 LYS+ 111 - HG3 ARG+ 54 14.95 +/- 1.74 0.004% * 0.8817% (0.76 0.02 0.02) = 0.000% HB ILE 119 - HG3 ARG+ 54 17.04 +/- 1.17 0.002% * 0.6998% (0.61 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 ARG+ 54 18.77 +/- 1.87 0.001% * 0.7925% (0.69 0.02 0.02) = 0.000% QB GLU- 114 - HG3 ARG+ 54 15.34 +/- 1.63 0.003% * 0.2283% (0.20 0.02 0.02) = 0.000% HB VAL 108 - HG3 ARG+ 54 17.21 +/- 1.30 0.001% * 0.4330% (0.38 0.02 0.02) = 0.000% QB GLU- 15 - HG3 ARG+ 54 23.41 +/- 1.37 0.000% * 0.7925% (0.69 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 ARG+ 54 25.45 +/- 1.61 0.000% * 1.1309% (0.98 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 ARG+ 54 25.52 +/- 1.38 0.000% * 1.0347% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 ARG+ 54 25.17 +/- 1.33 0.000% * 0.6998% (0.61 0.02 0.02) = 0.000% HB ILE 19 - HG3 ARG+ 54 20.83 +/- 1.38 0.000% * 0.1780% (0.15 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 ARG+ 54 29.44 +/- 1.07 0.000% * 0.5616% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 ARG+ 54 32.66 +/- 0.98 0.000% * 0.7925% (0.69 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2663 (4.11, 1.60, 27.63 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 162.5: O HA ARG+ 54 - HG3 ARG+ 54 3.35 +/- 0.62 99.966% * 98.2231% (1.00 4.76 162.54) = 100.000% kept HA LEU 115 - HG3 ARG+ 54 15.37 +/- 1.31 0.022% * 0.2502% (0.61 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 ARG+ 54 20.62 +/- 0.75 0.003% * 0.2668% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HG3 ARG+ 54 18.10 +/- 1.56 0.008% * 0.0722% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HG3 ARG+ 54 28.28 +/- 1.27 0.000% * 0.4043% (0.98 0.02 0.02) = 0.000% HA ASN 28 - HG3 ARG+ 54 27.35 +/- 1.02 0.000% * 0.2668% (0.65 0.02 0.02) = 0.000% HA ALA 34 - HG3 ARG+ 54 29.35 +/- 1.14 0.000% * 0.1849% (0.45 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 ARG+ 54 30.69 +/- 2.50 0.000% * 0.1147% (0.28 0.02 0.02) = 0.000% HA GLU- 36 - HG3 ARG+ 54 35.68 +/- 1.17 0.000% * 0.2170% (0.53 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.12 A, kept. Peak 2665 (3.26, 1.60, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 3.74, residual support = 162.5: O T HD3 ARG+ 54 - HG3 ARG+ 54 2.61 +/- 0.30 100.000% * 99.9462% (0.76 10.00 3.74 162.54) = 100.000% kept HB3 HIS 22 - HG3 ARG+ 54 21.90 +/- 1.56 0.000% * 0.0538% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 2666 (3.35, 1.60, 27.63 ppm): 6 chemical-shift based assignments, quality = 0.861, support = 4.72, residual support = 159.8: O T HD2 ARG+ 54 - HG3 ARG+ 54 2.86 +/- 0.13 85.725% * 89.9598% (0.87 10.00 4.74 162.54) = 98.310% kept QB PHE 55 - HG3 ARG+ 54 5.14 +/- 1.43 13.511% * 9.8096% (0.49 1.00 3.89 3.02) = 1.690% kept HB3 CYS 53 - HG3 ARG+ 54 6.77 +/- 0.72 0.630% * 0.0830% (0.80 1.00 0.02 29.92) = 0.001% HD3 PRO 93 - HG3 ARG+ 54 9.23 +/- 1.22 0.116% * 0.0629% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 ARG+ 54 11.95 +/- 1.33 0.019% * 0.0259% (0.25 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 ARG+ 54 23.72 +/- 1.46 0.000% * 0.0587% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2667 (7.87, 1.60, 27.63 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.51, residual support = 162.5: HN ARG+ 54 - HG3 ARG+ 54 3.40 +/- 0.63 99.954% * 99.3176% (0.87 6.51 162.54) = 100.000% kept HN ASP- 62 - HG3 ARG+ 54 13.77 +/- 1.21 0.045% * 0.1851% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HG3 ARG+ 54 27.22 +/- 1.14 0.001% * 0.1577% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 ARG+ 54 33.10 +/- 1.14 0.000% * 0.3395% (0.97 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.03 A, kept. Peak 2668 (1.61, 1.86, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 5.25, residual support = 162.5: O T HG3 ARG+ 54 - HG2 ARG+ 54 1.75 +/- 0.00 99.787% * 98.1061% (0.87 10.00 5.25 162.54) = 100.000% kept QB ALA 57 - HG2 ARG+ 54 5.38 +/- 0.84 0.203% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% T HB3 LEU 123 - HG3 PRO 68 11.41 +/- 2.69 0.009% * 0.1353% (0.12 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 PRO 68 13.11 +/- 1.74 0.001% * 0.1353% (0.12 10.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 ARG+ 54 16.11 +/- 1.78 0.000% * 0.2518% (0.22 10.00 0.02 0.02) = 0.000% T HB3 LEU 123 - HG2 ARG+ 54 23.33 +/- 1.41 0.000% * 0.5071% (0.45 10.00 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 ARG+ 54 25.93 +/- 1.74 0.000% * 0.5071% (0.45 10.00 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG3 PRO 68 25.96 +/- 1.55 0.000% * 0.2618% (0.23 10.00 0.02 0.02) = 0.000% QB ALA 57 - HG3 PRO 68 16.09 +/- 0.72 0.000% * 0.0060% (0.05 1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 PRO 68 27.13 +/- 2.26 0.000% * 0.0672% (0.06 10.00 0.02 0.02) = 0.000% Distance limit 2.47 A violated in 0 structures by 0.00 A, kept. Peak 2669 (2.02, 1.86, 27.63 ppm): 24 chemical-shift based assignments, quality = 0.147, support = 3.0, residual support = 35.1: O HG2 PRO 68 - HG3 PRO 68 1.75 +/- 0.00 91.622% * 17.4467% (0.12 1.00 2.31 35.10) = 73.517% kept O HB3 PRO 68 - HG3 PRO 68 2.73 +/- 0.31 8.362% * 68.8631% (0.22 1.00 4.90 35.10) = 26.482% kept QB GLU- 15 - HG3 PRO 68 8.70 +/- 2.01 0.013% * 0.3361% (0.27 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 ARG+ 54 14.83 +/- 1.81 0.000% * 1.2594% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 PRO 68 12.39 +/- 1.63 0.001% * 0.3361% (0.27 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 ARG+ 54 15.16 +/- 1.65 0.000% * 0.7656% (0.61 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 ARG+ 54 18.19 +/- 1.82 0.000% * 1.2594% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 PRO 68 14.48 +/- 0.66 0.000% * 0.1772% (0.14 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 68 14.60 +/- 2.38 0.001% * 0.0667% (0.05 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG2 ARG+ 54 16.61 +/- 1.22 0.000% * 0.2498% (0.20 1.00 0.02 0.02) = 0.000% T HB2 GLN 30 - HG2 ARG+ 54 24.59 +/- 1.37 0.000% * 2.4978% (0.20 10.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 ARG+ 54 20.23 +/- 1.42 0.000% * 0.6641% (0.53 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HG2 ARG+ 54 22.85 +/- 1.20 0.000% * 1.2594% (1.00 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 PRO 68 17.14 +/- 0.71 0.000% * 0.1510% (0.12 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 ARG+ 54 24.87 +/- 1.50 0.000% * 1.0543% (0.84 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG3 PRO 68 20.04 +/- 2.40 0.000% * 0.2043% (0.16 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 68 15.86 +/- 0.86 0.000% * 0.0667% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 68 17.22 +/- 1.74 0.000% * 0.0840% (0.07 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 ARG+ 54 24.42 +/- 1.39 0.000% * 0.5659% (0.45 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 ARG+ 54 24.95 +/- 1.51 0.000% * 0.5659% (0.45 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 PRO 68 24.25 +/- 2.30 0.000% * 0.3361% (0.27 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 ARG+ 54 28.97 +/- 1.61 0.000% * 1.1651% (0.92 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 PRO 68 26.56 +/- 0.83 0.000% * 0.3109% (0.25 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 ARG+ 54 32.14 +/- 0.83 0.000% * 0.3147% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2670 (3.35, 1.86, 27.63 ppm): 12 chemical-shift based assignments, quality = 0.822, support = 4.91, residual support = 150.7: O T HD2 ARG+ 54 - HG2 ARG+ 54 2.88 +/- 0.11 38.962% * 87.2549% (0.87 10.00 4.99 162.54) = 91.730% kept O HD3 PRO 68 - HG3 PRO 68 2.85 +/- 0.18 42.781% * 3.6039% (0.15 1.00 4.74 35.10) = 4.160% kept QB PHE 55 - HG2 ARG+ 54 4.99 +/- 1.78 17.651% * 8.6272% (0.49 1.00 3.52 3.02) = 4.109% kept HB3 CYS 53 - HG2 ARG+ 54 6.33 +/- 0.74 0.552% * 0.0805% (0.80 1.00 0.02 29.92) = 0.001% HD3 PRO 93 - HG2 ARG+ 54 9.15 +/- 0.69 0.042% * 0.0610% (0.61 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 11.47 +/- 1.34 0.011% * 0.0251% (0.25 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 26.16 +/- 2.10 0.000% * 0.2328% (0.23 10.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 16.05 +/- 1.54 0.002% * 0.0067% (0.07 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 23.14 +/- 1.28 0.000% * 0.0569% (0.57 1.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 21.40 +/- 1.48 0.000% * 0.0131% (0.13 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 23.20 +/- 1.33 0.000% * 0.0215% (0.21 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 25.85 +/- 1.57 0.000% * 0.0163% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2671 (3.27, 1.86, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 4.16, residual support = 162.5: O T HD3 ARG+ 54 - HG2 ARG+ 54 2.58 +/- 0.31 100.000% * 99.7339% (0.31 10.00 4.16 162.54) = 100.000% kept T HD3 ARG+ 54 - HG3 PRO 68 26.35 +/- 2.24 0.000% * 0.2661% (0.08 10.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2672 (4.11, 1.86, 27.63 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.02, residual support = 162.5: O T HA ARG+ 54 - HG2 ARG+ 54 2.88 +/- 0.60 99.847% * 97.8074% (1.00 10.00 5.02 162.54) = 100.000% kept T HA LEU 115 - HG2 ARG+ 54 15.01 +/- 1.44 0.016% * 0.5932% (0.61 10.00 0.02 0.02) = 0.000% HA ALA 124 - HG3 PRO 68 12.17 +/- 2.65 0.100% * 0.0256% (0.26 1.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 ARG+ 54 20.36 +/- 1.00 0.001% * 0.6327% (0.65 10.00 0.02 0.02) = 0.000% T HA LEU 115 - HG3 PRO 68 18.17 +/- 2.28 0.004% * 0.1583% (0.16 10.00 0.02 0.02) = 0.000% HA ALA 34 - HG3 PRO 68 13.23 +/- 0.64 0.017% * 0.0117% (0.12 1.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HG3 PRO 68 23.28 +/- 1.41 0.001% * 0.2610% (0.27 10.00 0.02 0.02) = 0.000% HA GLU- 114 - HG2 ARG+ 54 17.86 +/- 1.70 0.006% * 0.0171% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG3 PRO 68 18.31 +/- 0.53 0.003% * 0.0137% (0.14 1.00 0.02 0.02) = 0.000% T HA LYS+ 81 - HG3 PRO 68 28.92 +/- 1.11 0.000% * 0.1688% (0.17 10.00 0.02 0.02) = 0.000% HA ALA 124 - HG2 ARG+ 54 27.80 +/- 1.29 0.000% * 0.0959% (0.98 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG3 PRO 68 21.11 +/- 0.78 0.001% * 0.0169% (0.17 1.00 0.02 0.02) = 0.000% HA ASN 28 - HG2 ARG+ 54 26.84 +/- 1.18 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 PRO 68 19.68 +/- 1.85 0.002% * 0.0073% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 34 - HG2 ARG+ 54 28.77 +/- 0.99 0.000% * 0.0439% (0.45 1.00 0.02 0.02) = 0.000% HA GLU- 114 - HG3 PRO 68 21.47 +/- 2.69 0.001% * 0.0046% (0.05 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 ARG+ 54 30.20 +/- 2.44 0.000% * 0.0272% (0.28 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HG2 ARG+ 54 35.10 +/- 1.05 0.000% * 0.0515% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2673 (7.87, 1.86, 27.63 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 6.63, residual support = 162.5: HN ARG+ 54 - HG2 ARG+ 54 3.23 +/- 0.36 99.916% * 99.0741% (0.87 6.63 162.54) = 100.000% kept HN ASP- 62 - HG2 ARG+ 54 13.22 +/- 0.95 0.030% * 0.1812% (0.53 0.02 0.02) = 0.000% HN ASP- 62 - HG3 PRO 68 12.44 +/- 0.85 0.038% * 0.0483% (0.14 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 PRO 68 15.10 +/- 0.69 0.011% * 0.0887% (0.26 0.02 0.02) = 0.000% HN LEU 31 - HG3 PRO 68 18.38 +/- 0.68 0.003% * 0.0412% (0.12 0.02 0.02) = 0.000% HN LEU 31 - HG2 ARG+ 54 26.67 +/- 1.15 0.000% * 0.1544% (0.45 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 PRO 68 24.72 +/- 1.40 0.001% * 0.0797% (0.23 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 ARG+ 54 32.52 +/- 0.97 0.000% * 0.3324% (0.97 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.07 A, kept. Peak 2674 (1.63, 1.95, 30.44 ppm): 7 chemical-shift based assignments, quality = 0.957, support = 0.0198, residual support = 0.0198: QB ALA 57 - HB3 ARG+ 54 5.49 +/- 0.77 98.855% * 19.4000% (0.97 0.02 0.02) = 99.175% kept HD2 LYS+ 74 - HB3 ARG+ 54 13.21 +/- 1.09 0.568% * 14.5972% (0.73 0.02 0.02) = 0.429% HD3 LYS+ 111 - HB3 ARG+ 54 15.50 +/- 1.12 0.315% * 19.7041% (0.98 0.02 0.02) = 0.321% QD LYS+ 65 - HB3 ARG+ 54 15.72 +/- 1.47 0.198% * 3.5205% (0.18 0.02 0.02) = 0.036% HB3 LEU 123 - HB3 ARG+ 54 23.18 +/- 0.91 0.023% * 19.4000% (0.97 0.02 0.02) = 0.023% QD LYS+ 33 - HB3 ARG+ 54 26.35 +/- 1.55 0.010% * 19.4000% (0.97 0.02 0.02) = 0.010% HB2 LYS+ 121 - HB3 ARG+ 54 21.84 +/- 0.78 0.031% * 3.9782% (0.20 0.02 0.02) = 0.006% Distance limit 2.99 A violated in 20 structures by 2.50 A, eliminated. Peak unassigned. Peak 2675 (7.87, 1.95, 30.44 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.45, residual support = 162.5: O HN ARG+ 54 - HB3 ARG+ 54 2.80 +/- 0.63 99.980% * 99.0053% (0.87 4.45 162.54) = 100.000% kept HN ASP- 62 - HB3 ARG+ 54 13.31 +/- 0.99 0.020% * 0.2698% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 ARG+ 54 27.07 +/- 0.98 0.000% * 0.2299% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ARG+ 54 32.81 +/- 0.89 0.000% * 0.4949% (0.97 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.10 A, kept. Peak 2676 (7.87, 2.05, 30.44 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.47, residual support = 162.5: O HN ARG+ 54 - HB2 ARG+ 54 2.81 +/- 0.63 99.954% * 99.0732% (0.87 6.47 162.54) = 100.000% kept HN ASP- 62 - HB2 ARG+ 54 13.33 +/- 0.98 0.019% * 0.1859% (0.53 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 GLU- 14 17.65 +/- 2.16 0.005% * 0.0501% (0.14 0.02 0.02) = 0.000% HN LEU 31 - HB2 GLU- 14 14.99 +/- 1.54 0.010% * 0.0233% (0.07 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 MET 11 20.99 +/- 4.49 0.003% * 0.0330% (0.09 0.02 0.02) = 0.000% HN LEU 31 - HG2 MET 11 20.68 +/- 4.28 0.005% * 0.0153% (0.04 0.02 0.02) = 0.000% HN ASP- 62 - HB2 GLU- 14 17.94 +/- 0.91 0.003% * 0.0273% (0.08 0.02 0.02) = 0.000% HN LEU 31 - HB2 ARG+ 54 27.06 +/- 1.11 0.000% * 0.1584% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ARG+ 54 32.80 +/- 0.94 0.000% * 0.3409% (0.97 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 GLU- 14 25.52 +/- 1.53 0.000% * 0.0451% (0.13 0.02 0.02) = 0.000% HN ASP- 62 - HG2 MET 11 25.32 +/- 1.88 0.000% * 0.0180% (0.05 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 MET 11 33.23 +/- 3.31 0.000% * 0.0296% (0.08 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.11 A, kept. Peak 2677 (7.27, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.246, support = 1.5, residual support = 20.3: QE PHE 59 - HA LEU 115 2.98 +/- 0.64 98.295% * 83.3682% (0.25 1.50 20.35) = 99.978% kept HN PHE 59 - HA ARG+ 54 8.37 +/- 0.82 0.322% * 1.8547% (0.41 0.02 0.02) = 0.007% QD PHE 60 - HA LEU 115 7.95 +/- 0.94 0.645% * 0.7859% (0.17 0.02 0.02) = 0.006% HN PHE 59 - HA LEU 115 7.39 +/- 0.75 0.596% * 0.5707% (0.13 0.02 20.35) = 0.004% QD PHE 60 - HA ARG+ 54 10.33 +/- 0.80 0.088% * 2.5542% (0.57 0.02 0.02) = 0.003% QE PHE 59 - HA ARG+ 54 12.38 +/- 0.69 0.030% * 3.6125% (0.80 0.02 0.02) = 0.001% HN LYS+ 66 - HA LEU 115 13.47 +/- 0.89 0.016% * 1.3607% (0.30 0.02 0.02) = 0.000% HN LYS+ 66 - HA ARG+ 54 16.72 +/- 0.91 0.005% * 4.4221% (0.98 0.02 0.02) = 0.000% HN LYS+ 81 - HA ARG+ 54 20.96 +/- 0.89 0.002% * 1.1249% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HA LEU 115 22.25 +/- 0.44 0.001% * 0.3461% (0.08 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 2 structures by 0.09 A, kept. Peak 2678 (7.86, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.947, support = 6.28, residual support = 158.1: O HN ARG+ 54 - HA ARG+ 54 2.69 +/- 0.02 84.467% * 85.5204% (0.97 6.37 162.54) = 97.193% kept O HN PHE 55 - HA ARG+ 54 3.57 +/- 0.03 15.462% * 13.4934% (0.31 3.14 3.02) = 2.807% kept HN ASP- 62 - HA ARG+ 54 11.14 +/- 0.84 0.019% * 0.2634% (0.95 0.02 0.02) = 0.000% HN ASP- 62 - HA LEU 115 10.26 +/- 0.77 0.030% * 0.0810% (0.29 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 115 13.44 +/- 0.64 0.006% * 0.0827% (0.30 0.02 0.02) = 0.000% HN PHE 55 - HA LEU 115 11.45 +/- 0.72 0.015% * 0.0264% (0.09 0.02 0.02) = 0.000% HN LEU 31 - HA ARG+ 54 24.92 +/- 1.16 0.000% * 0.2497% (0.90 0.02 0.02) = 0.000% HN LEU 31 - HA LEU 115 20.86 +/- 0.54 0.000% * 0.0768% (0.28 0.02 0.02) = 0.000% HN LYS+ 38 - HA LEU 115 23.26 +/- 0.49 0.000% * 0.0485% (0.17 0.02 0.02) = 0.000% HN LYS+ 38 - HA ARG+ 54 30.56 +/- 1.05 0.000% * 0.1576% (0.57 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2679 (7.61, 3.33, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.566, support = 4.28, residual support = 15.8: HN ILE 56 - QB PHE 55 2.87 +/- 0.37 98.914% * 97.4391% (0.57 4.28 15.84) = 99.998% kept HN LYS+ 111 - QB PHE 55 6.62 +/- 1.03 1.023% * 0.1792% (0.22 0.02 0.02) = 0.002% HN LEU 63 - QB PHE 55 11.97 +/- 0.75 0.030% * 0.5528% (0.69 0.02 0.02) = 0.000% QE PHE 60 - QB PHE 55 11.52 +/- 0.75 0.030% * 0.2007% (0.25 0.02 0.02) = 0.000% HZ2 TRP 87 - QB PHE 55 20.08 +/- 0.89 0.001% * 0.6723% (0.84 0.02 0.02) = 0.000% HD21 ASN 28 - QB PHE 55 23.01 +/- 0.79 0.000% * 0.7767% (0.97 0.02 0.02) = 0.000% HN ALA 84 - QB PHE 55 18.51 +/- 0.97 0.002% * 0.1792% (0.22 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.01 A, kept. Peak 2680 (7.85, 3.33, 38.95 ppm): 6 chemical-shift based assignments, quality = 0.725, support = 3.07, residual support = 19.4: O HN PHE 55 - QB PHE 55 2.15 +/- 0.15 98.832% * 49.7262% (0.73 3.06 19.60) = 98.851% kept HN ARG+ 54 - QB PHE 55 4.52 +/- 0.22 1.160% * 49.2297% (0.61 3.63 3.02) = 1.149% kept HN ASP- 62 - QB PHE 55 10.73 +/- 0.73 0.007% * 0.4127% (0.92 0.02 0.02) = 0.000% HN ALA 88 - QB PHE 55 18.63 +/- 1.00 0.000% * 0.1115% (0.25 0.02 0.02) = 0.000% HN LEU 31 - QB PHE 55 23.36 +/- 0.73 0.000% * 0.4315% (0.97 0.02 0.02) = 0.000% HN LYS+ 38 - QB PHE 55 27.64 +/- 0.55 0.000% * 0.0885% (0.20 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2681 (7.29, 3.33, 38.95 ppm): 4 chemical-shift based assignments, quality = 0.881, support = 0.0199, residual support = 0.0199: QD PHE 60 - QB PHE 55 9.96 +/- 0.54 90.652% * 36.5548% (0.90 0.02 0.02) = 94.985% kept HN LYS+ 66 - QB PHE 55 15.67 +/- 0.81 6.271% * 16.7569% (0.41 0.02 0.02) = 3.012% kept HN LYS+ 81 - QB PHE 55 20.06 +/- 0.97 1.481% * 40.3993% (0.99 0.02 0.02) = 1.715% kept HE3 TRP 27 - QB PHE 55 19.65 +/- 0.66 1.596% * 6.2891% (0.15 0.02 0.02) = 0.288% Distance limit 3.14 A violated in 20 structures by 6.68 A, eliminated. Peak unassigned. Peak 2682 (7.61, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 5.25, residual support = 115.3: O HN ILE 56 - HB ILE 56 2.41 +/- 0.23 99.954% * 95.8237% (0.25 5.25 115.30) = 100.000% kept QE PHE 60 - HB ILE 56 9.60 +/- 0.88 0.032% * 0.8287% (0.57 0.02 0.02) = 0.000% HN LEU 63 - HB ILE 56 11.04 +/- 0.49 0.013% * 0.4993% (0.34 0.02 0.02) = 0.000% HZ2 TRP 87 - HB ILE 56 18.49 +/- 0.87 0.001% * 1.4637% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HB ILE 56 21.93 +/- 1.10 0.000% * 1.3846% (0.95 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.01 A, kept. Peak 2683 (7.34, 1.88, 41.57 ppm): 8 chemical-shift based assignments, quality = 0.54, support = 2.13, residual support = 11.3: QD PHE 55 - HB ILE 56 4.06 +/- 1.06 56.152% * 61.4929% (0.41 2.73 15.84) = 69.710% kept QE PHE 95 - HB ILE 56 4.28 +/- 0.35 43.677% * 34.3477% (0.84 0.75 0.81) = 30.287% kept HD1 TRP 49 - HB ILE 56 11.80 +/- 1.02 0.130% * 0.8380% (0.76 0.02 0.02) = 0.002% HN LEU 67 - HB ILE 56 16.51 +/- 0.55 0.015% * 1.0869% (0.99 0.02 0.02) = 0.000% HD2 HIS 22 - HB ILE 56 17.93 +/- 2.02 0.012% * 0.6651% (0.61 0.02 0.02) = 0.000% HN THR 23 - HB ILE 56 20.20 +/- 1.15 0.005% * 0.9512% (0.87 0.02 0.02) = 0.000% HE3 TRP 27 - HB ILE 56 18.18 +/- 0.93 0.009% * 0.3741% (0.34 0.02 0.02) = 0.000% HD21 ASN 35 - HB ILE 56 27.03 +/- 1.13 0.001% * 0.2441% (0.22 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.02 A, kept. Peak 2684 (0.80, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.41, residual support = 115.3: O T QD1 ILE 56 - HB ILE 56 2.46 +/- 0.18 99.991% * 99.4902% (0.87 10.00 4.41 115.30) = 100.000% kept T QD2 LEU 123 - HB ILE 56 14.24 +/- 0.76 0.003% * 0.2860% (0.25 10.00 0.02 0.02) = 0.000% QD2 LEU 73 - HB ILE 56 13.17 +/- 1.31 0.005% * 0.0696% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB ILE 56 17.10 +/- 0.67 0.001% * 0.1029% (0.90 1.00 0.02 0.02) = 0.000% HG LEU 31 - HB ILE 56 21.01 +/- 1.04 0.000% * 0.0514% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2685 (0.80, 1.72, 31.79 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 3.76, residual support = 115.3: O T QD1 ILE 56 - QG1 ILE 56 1.91 +/- 0.01 99.992% * 98.2187% (0.87 10.00 3.76 115.30) = 100.000% kept T QD2 LEU 73 - QG1 ILE 56 10.79 +/- 1.19 0.004% * 0.6868% (0.61 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QG1 ILE 56 13.16 +/- 0.64 0.001% * 1.0155% (0.90 10.00 0.02 0.02) = 0.000% QD2 LEU 123 - QG1 ILE 56 11.23 +/- 0.69 0.003% * 0.0282% (0.25 1.00 0.02 0.02) = 0.000% HG LEU 31 - QG1 ILE 56 17.48 +/- 0.91 0.000% * 0.0508% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 2686 (1.28, 0.79, 15.02 ppm): 7 chemical-shift based assignments, quality = 0.723, support = 4.48, residual support = 115.3: T QG2 ILE 56 - QD1 ILE 56 3.09 +/- 0.44 99.520% * 98.5057% (0.72 10.00 4.48 115.30) = 100.000% kept QB ALA 91 - QD1 ILE 56 9.14 +/- 1.23 0.272% * 0.0398% (0.29 1.00 0.02 0.02) = 0.000% T QB ALA 34 - QD1 ILE 56 14.99 +/- 0.42 0.009% * 1.1899% (0.87 10.00 0.02 0.02) = 0.000% QG2 THR 77 - QD1 ILE 56 9.09 +/- 0.45 0.184% * 0.0255% (0.19 1.00 0.02 0.02) = 0.000% QG2 THR 23 - QD1 ILE 56 17.55 +/- 0.53 0.004% * 0.1263% (0.93 1.00 0.02 0.02) = 0.000% QG2 THR 39 - QD1 ILE 56 14.66 +/- 0.49 0.010% * 0.0398% (0.29 1.00 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 56 23.51 +/- 0.59 0.001% * 0.0730% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.16 A, kept. Peak 2687 (1.43, 0.79, 15.02 ppm): 14 chemical-shift based assignments, quality = 0.84, support = 2.55, residual support = 6.6: QB ALA 110 - QD1 ILE 56 3.15 +/- 0.63 35.819% * 91.6663% (0.85 1.00 2.58 6.68) = 98.720% kept HB3 LEU 115 - QD1 ILE 56 2.64 +/- 0.59 63.713% * 0.6626% (0.21 1.00 0.08 0.02) = 1.269% kept QB ALA 61 - QD1 ILE 56 6.99 +/- 0.44 0.370% * 0.7912% (0.94 1.00 0.02 0.02) = 0.009% T HD3 LYS+ 121 - QD1 ILE 56 11.55 +/- 0.75 0.013% * 2.2046% (0.26 10.00 0.02 0.02) = 0.001% QG LYS+ 66 - QD1 ILE 56 10.35 +/- 0.95 0.043% * 0.6878% (0.82 1.00 0.02 0.02) = 0.001% HB3 LEU 67 - QD1 ILE 56 13.68 +/- 1.12 0.008% * 0.7772% (0.93 1.00 0.02 0.02) = 0.000% HG LEU 73 - QD1 ILE 56 14.05 +/- 0.58 0.005% * 0.5447% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 ILE 56 11.99 +/- 0.61 0.012% * 0.1977% (0.24 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD1 ILE 56 16.58 +/- 0.90 0.002% * 0.7320% (0.87 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 ILE 56 16.74 +/- 0.81 0.001% * 0.6623% (0.79 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD1 ILE 56 14.23 +/- 0.74 0.005% * 0.1765% (0.21 1.00 0.02 0.02) = 0.000% HG LEU 67 - QD1 ILE 56 13.89 +/- 1.94 0.007% * 0.1223% (0.15 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 56 16.43 +/- 0.91 0.002% * 0.3260% (0.39 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 56 19.72 +/- 1.00 0.001% * 0.4489% (0.54 1.00 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.02 A, kept. Peak 2688 (1.71, 0.79, 15.02 ppm): 8 chemical-shift based assignments, quality = 0.848, support = 3.76, residual support = 115.3: O T QG1 ILE 56 - QD1 ILE 56 1.91 +/- 0.01 99.913% * 98.9931% (0.85 10.00 3.76 115.30) = 100.000% kept HD2 LYS+ 111 - QD1 ILE 56 6.81 +/- 0.48 0.053% * 0.0341% (0.29 1.00 0.02 2.28) = 0.000% HB3 MET 92 - QD1 ILE 56 7.68 +/- 0.61 0.026% * 0.0454% (0.39 1.00 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 ILE 56 13.35 +/- 0.52 0.001% * 0.6249% (0.54 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 ILE 56 10.25 +/- 0.70 0.005% * 0.0844% (0.72 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 ILE 56 12.51 +/- 0.40 0.001% * 0.0414% (0.36 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 ILE 56 15.37 +/- 0.71 0.000% * 0.0884% (0.76 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 56 16.32 +/- 0.83 0.000% * 0.0884% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 A, kept. Peak 2689 (1.89, 0.79, 15.02 ppm): 10 chemical-shift based assignments, quality = 0.723, support = 4.41, residual support = 115.3: O T HB ILE 56 - QD1 ILE 56 2.46 +/- 0.18 99.457% * 98.1990% (0.72 10.00 4.41 115.30) = 99.999% kept HB3 PRO 58 - QD1 ILE 56 6.30 +/- 0.29 0.392% * 0.1152% (0.85 1.00 0.02 0.10) = 0.000% HB2 MET 92 - QD1 ILE 56 8.25 +/- 0.79 0.091% * 0.1274% (0.94 1.00 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 ILE 56 8.90 +/- 0.43 0.053% * 0.0438% (0.32 1.00 0.02 0.02) = 0.000% T HB3 GLN 30 - QD1 ILE 56 17.40 +/- 0.52 0.001% * 1.2736% (0.94 10.00 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 ILE 56 13.89 +/- 0.88 0.004% * 0.0320% (0.24 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 56 16.17 +/- 0.55 0.001% * 0.0397% (0.29 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 56 21.70 +/- 0.54 0.000% * 0.1152% (0.85 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 ILE 56 18.54 +/- 0.50 0.001% * 0.0254% (0.19 1.00 0.02 0.02) = 0.000% HG3 MET 11 - QD1 ILE 56 27.37 +/- 2.38 0.000% * 0.0286% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2690 (3.46, 0.79, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.79, support = 1.22, residual support = 7.37: T HA LYS+ 112 - QD1 ILE 56 3.01 +/- 0.43 99.663% * 99.7750% (0.79 10.00 1.22 7.37) = 100.000% kept HB THR 46 - QD1 ILE 56 8.57 +/- 0.60 0.308% * 0.0602% (0.29 1.00 0.02 0.02) = 0.000% HB2 HIS 122 - QD1 ILE 56 12.45 +/- 0.57 0.026% * 0.1105% (0.54 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 ILE 56 18.33 +/- 0.86 0.003% * 0.0543% (0.26 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.10 A, kept. Peak 2691 (4.46, 0.79, 15.02 ppm): 6 chemical-shift based assignments, quality = 0.927, support = 3.0, residual support = 7.24: HA ALA 110 - QD1 ILE 56 2.74 +/- 0.60 93.229% * 49.3314% (0.94 2.96 6.68) = 93.887% kept HA PHE 55 - QD1 ILE 56 4.76 +/- 0.77 5.979% * 50.0650% (0.76 3.71 15.84) = 6.111% kept HA VAL 107 - QD1 ILE 56 6.67 +/- 0.46 0.712% * 0.1263% (0.36 0.02 0.02) = 0.002% HA GLN 90 - QD1 ILE 56 12.99 +/- 0.40 0.013% * 0.3184% (0.89 0.02 0.02) = 0.000% HA ALA 91 - QD1 ILE 56 11.26 +/- 0.80 0.033% * 0.0839% (0.24 0.02 0.02) = 0.000% HA VAL 42 - QD1 ILE 56 11.52 +/- 0.53 0.033% * 0.0749% (0.21 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 2 structures by 0.11 A, kept. Peak 2692 (6.90, 0.79, 15.02 ppm): 1 chemical-shift based assignment, quality = 0.821, support = 0.02, residual support = 0.02: HN LYS+ 65 - QD1 ILE 56 11.04 +/- 0.50 100.000% *100.0000% (0.82 0.02 0.02) = 100.000% kept Distance limit 3.27 A violated in 20 structures by 7.77 A, eliminated. Peak unassigned. Peak 2693 (7.23, 0.79, 15.02 ppm): 3 chemical-shift based assignments, quality = 0.292, support = 0.859, residual support = 17.5: HN PHE 59 - QD1 ILE 56 3.80 +/- 0.33 99.781% * 88.1075% (0.29 0.86 17.53) = 99.986% kept HN HIS 122 - QD1 ILE 56 10.98 +/- 0.44 0.200% * 5.7613% (0.82 0.02 0.02) = 0.013% HH2 TRP 87 - QD1 ILE 56 16.25 +/- 0.52 0.018% * 6.1312% (0.87 0.02 0.02) = 0.001% Distance limit 3.35 A violated in 7 structures by 0.46 A, kept. Peak 2694 (7.39, 0.79, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.424, support = 3.97, residual support = 20.0: HN ALA 57 - QD1 ILE 56 3.83 +/- 0.54 98.049% * 98.1074% (0.42 3.97 19.99) = 99.991% kept HE21 GLN 116 - QD1 ILE 56 7.71 +/- 0.85 1.893% * 0.4140% (0.36 0.02 0.02) = 0.008% HE21 GLN 90 - QD1 ILE 56 15.16 +/- 2.19 0.055% * 1.0646% (0.91 0.02 0.02) = 0.001% HD21 ASN 35 - QD1 ILE 56 22.26 +/- 0.87 0.003% * 0.4140% (0.36 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 5 structures by 0.31 A, kept. Peak 2695 (7.61, 0.79, 15.02 ppm): 5 chemical-shift based assignments, quality = 0.236, support = 4.5, residual support = 115.3: HN ILE 56 - QD1 ILE 56 3.47 +/- 0.35 97.108% * 95.1647% (0.24 4.50 115.30) = 99.974% kept QE PHE 60 - QD1 ILE 56 7.98 +/- 1.14 1.892% * 0.9595% (0.54 0.02 0.02) = 0.020% HN LEU 63 - QD1 ILE 56 8.00 +/- 0.56 0.981% * 0.5781% (0.32 0.02 0.02) = 0.006% HZ2 TRP 87 - QD1 ILE 56 15.74 +/- 0.56 0.014% * 1.6947% (0.95 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 ILE 56 19.02 +/- 0.58 0.004% * 1.6031% (0.89 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 2 structures by 0.16 A, kept. Peak 2696 (8.51, 0.79, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.498, support = 1.74, residual support = 7.37: HN LYS+ 112 - QD1 ILE 56 3.92 +/- 0.26 99.670% * 97.4190% (0.50 1.74 7.37) = 99.998% kept HN VAL 75 - QD1 ILE 56 10.77 +/- 0.50 0.277% * 0.4746% (0.21 0.02 0.02) = 0.001% HN ASP- 78 - QD1 ILE 56 14.14 +/- 0.51 0.051% * 1.3792% (0.61 0.02 0.02) = 0.001% HN MET 11 - QD1 ILE 56 28.07 +/- 1.77 0.001% * 0.7272% (0.32 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 4 structures by 0.35 A, kept. Peak 2697 (3.18, 1.72, 31.79 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 2.25, residual support = 17.5: T HB3 PHE 59 - QG1 ILE 56 3.39 +/- 0.44 86.690% * 99.8494% (0.38 10.00 2.25 17.53) = 99.977% kept HB2 PHE 95 - QG1 ILE 56 5.15 +/- 0.90 13.310% * 0.1506% (0.57 1.00 0.02 0.81) = 0.023% Distance limit 3.54 A violated in 0 structures by 0.09 A, kept. Peak 2698 (3.35, 1.72, 31.79 ppm): 6 chemical-shift based assignments, quality = 0.351, support = 2.32, residual support = 17.5: T HB2 PHE 59 - QG1 ILE 56 3.26 +/- 0.43 86.765% * 73.3191% (0.34 10.00 2.25 17.53) = 96.157% kept QB PHE 55 - QG1 ILE 56 4.90 +/- 0.45 9.762% * 25.9810% (0.61 1.00 3.99 15.84) = 3.834% kept HB3 CYS 53 - QG1 ILE 56 6.70 +/- 0.62 1.553% * 0.1928% (0.90 1.00 0.02 0.02) = 0.005% HD3 PRO 93 - QG1 ILE 56 6.65 +/- 1.04 1.785% * 0.1561% (0.73 1.00 0.02 0.02) = 0.004% HD2 ARG+ 54 - QG1 ILE 56 10.12 +/- 0.47 0.125% * 0.2033% (0.95 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - QG1 ILE 56 15.62 +/- 0.92 0.009% * 0.1476% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2699 (6.90, 1.72, 31.79 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 0.02, residual support = 0.02: HN LYS+ 65 - QG1 ILE 56 11.45 +/- 0.51 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 3.81 A violated in 20 structures by 7.65 A, eliminated. Peak unassigned. Peak 2700 (7.21, 1.72, 31.79 ppm): 4 chemical-shift based assignments, quality = 0.341, support = 1.74, residual support = 17.5: QD PHE 59 - QG1 ILE 56 4.00 +/- 0.22 99.793% * 95.9861% (0.34 1.74 17.53) = 99.997% kept HN HIS 122 - QG1 ILE 56 11.79 +/- 0.29 0.162% * 1.3319% (0.41 0.02 0.02) = 0.002% HH2 TRP 87 - QG1 ILE 56 15.97 +/- 0.93 0.028% * 1.5769% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - QG1 ILE 56 17.22 +/- 0.98 0.017% * 1.1051% (0.34 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 4 structures by 0.42 A, kept. Peak 2701 (7.61, 4.38, 60.23 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 4.38, residual support = 115.3: O HN ILE 56 - HA ILE 56 2.93 +/- 0.01 99.735% * 95.0329% (0.25 4.38 115.30) = 99.998% kept QE PHE 60 - HA ILE 56 9.12 +/- 0.87 0.129% * 0.9856% (0.57 0.02 0.02) = 0.001% HN LEU 63 - HA ILE 56 8.97 +/- 0.65 0.134% * 0.5938% (0.34 0.02 0.02) = 0.001% HZ2 TRP 87 - HA ILE 56 19.30 +/- 0.91 0.001% * 1.7409% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HA ILE 56 22.71 +/- 1.01 0.000% * 1.6468% (0.95 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2702 (3.81, 1.64, 16.31 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 4.94, residual support = 24.7: T HD2 PRO 58 - QB ALA 57 2.23 +/- 0.13 94.175% * 98.8080% (0.95 10.00 4.94 24.68) = 99.998% kept HB2 CYS 53 - QB ALA 57 3.81 +/- 0.50 5.824% * 0.0356% (0.34 1.00 0.02 0.02) = 0.002% T HA VAL 83 - QB ALA 57 17.00 +/- 0.87 0.001% * 1.0238% (0.98 10.00 0.02 0.02) = 0.000% HA GLU- 100 - QB ALA 57 20.98 +/- 0.63 0.000% * 0.1035% (0.99 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - QB ALA 57 21.76 +/- 0.50 0.000% * 0.0290% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 2703 (7.44, 1.64, 16.31 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 4.46, residual support = 22.7: O HN ALA 57 - QB ALA 57 2.54 +/- 0.47 99.943% * 93.5536% (0.18 4.46 22.75) = 99.999% kept HE21 GLN 17 - QB ALA 57 12.47 +/- 1.33 0.013% * 1.7393% (0.73 0.02 0.02) = 0.000% HN ALA 120 - QB ALA 57 12.86 +/- 0.53 0.011% * 1.3561% (0.57 0.02 0.02) = 0.000% HE21 GLN 116 - QB ALA 57 11.65 +/- 1.16 0.028% * 0.5333% (0.22 0.02 0.02) = 0.000% HN ALA 124 - QB ALA 57 17.42 +/- 0.48 0.002% * 2.0007% (0.84 0.02 0.02) = 0.000% HN LEU 123 - QB ALA 57 15.19 +/- 0.45 0.004% * 0.8170% (0.34 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.12 A, kept. Peak 2704 (7.42, 4.26, 57.40 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 4.1, residual support = 22.7: O HN ALA 57 - HA ALA 57 2.74 +/- 0.19 99.976% * 98.0876% (0.57 4.10 22.75) = 100.000% kept HE21 GLN 116 - HA ALA 57 12.87 +/- 1.32 0.010% * 0.5461% (0.65 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 57 13.77 +/- 0.78 0.007% * 0.8147% (0.97 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 57 14.70 +/- 1.39 0.006% * 0.2347% (0.28 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 57 19.34 +/- 0.61 0.001% * 0.3168% (0.38 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2705 (1.65, 4.26, 57.40 ppm): 12 chemical-shift based assignments, quality = 0.526, support = 2.81, residual support = 22.7: O T QB ALA 57 - HA ALA 57 2.14 +/- 0.01 99.711% * 98.9094% (0.53 10.00 2.81 22.75) = 100.000% kept HD2 LYS+ 74 - HA ALA 57 6.24 +/- 0.62 0.198% * 0.1570% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HA ALA 57 7.26 +/- 0.83 0.080% * 0.0329% (0.18 1.00 0.02 0.02) = 0.000% QD LYS+ 65 - HA ALA 57 10.47 +/- 0.79 0.008% * 0.1686% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA ALA 57 15.82 +/- 0.68 0.001% * 0.1735% (0.92 1.00 0.02 0.02) = 0.000% HB VAL 83 - HA ALA 57 16.77 +/- 0.87 0.000% * 0.1570% (0.84 1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA ALA 57 15.55 +/- 0.56 0.001% * 0.0915% (0.49 1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HA ALA 57 17.23 +/- 0.97 0.000% * 0.0469% (0.25 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HA ALA 57 16.73 +/- 0.52 0.000% * 0.0290% (0.15 1.00 0.02 0.02) = 0.000% QD LYS+ 33 - HA ALA 57 19.14 +/- 1.42 0.000% * 0.0469% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HA ALA 57 24.39 +/- 0.54 0.000% * 0.1291% (0.69 1.00 0.02 0.02) = 0.000% QD LYS+ 102 - HA ALA 57 22.65 +/- 0.77 0.000% * 0.0580% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2706 (8.06, 2.35, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.244, support = 0.02, residual support = 0.02: HN CYS 53 - HB2 PRO 58 11.61 +/- 0.77 94.748% * 5.7685% (0.15 0.02 0.02) = 83.205% kept HN SER 85 - HB2 PRO 58 24.42 +/- 0.53 1.145% * 29.9364% (0.80 0.02 0.02) = 5.216% kept HN GLN 32 - HB2 PRO 58 25.65 +/- 0.61 0.880% * 37.3861% (1.00 0.02 0.02) = 5.008% kept HN ALA 34 - HB2 PRO 58 23.36 +/- 0.59 1.544% * 15.3699% (0.41 0.02 0.02) = 3.613% kept HN LEU 80 - HB2 PRO 58 22.94 +/- 1.34 1.684% * 11.5391% (0.31 0.02 0.02) = 2.957% kept Distance limit 3.82 A violated in 20 structures by 7.69 A, eliminated. Peak unassigned. Peak 2707 (7.26, 1.89, 31.07 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 6.28, residual support = 37.7: O HN PHE 59 - HB3 PRO 58 3.88 +/- 0.38 97.718% * 98.9645% (0.61 6.28 37.73) = 99.994% kept QE PHE 59 - HB3 PRO 58 8.88 +/- 0.74 0.731% * 0.4302% (0.83 0.02 37.73) = 0.003% HN LYS+ 66 - HB3 PRO 58 9.88 +/- 0.47 0.426% * 0.3317% (0.64 0.02 0.02) = 0.001% QD PHE 60 - HB3 PRO 58 8.36 +/- 0.61 1.083% * 0.1207% (0.23 0.02 0.02) = 0.001% HN HIS 122 - HB3 PRO 58 14.46 +/- 0.68 0.039% * 0.0859% (0.17 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PRO 58 23.25 +/- 0.77 0.002% * 0.0670% (0.13 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.23 A, kept. Peak 2708 (3.81, 1.98, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.39, residual support = 137.1: O HD2 PRO 58 - HG3 PRO 58 2.33 +/- 0.13 99.968% * 98.9950% (0.95 5.39 137.10) = 100.000% kept HB2 CYS 53 - HG3 PRO 58 8.97 +/- 0.55 0.032% * 0.1323% (0.34 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 58 24.09 +/- 0.60 0.000% * 0.3803% (0.98 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 58 26.46 +/- 0.52 0.000% * 0.3845% (0.99 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 58 27.26 +/- 0.51 0.000% * 0.1079% (0.28 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2709 (4.42, 1.98, 28.60 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 4.5, residual support = 137.1: O HA PRO 58 - HG3 PRO 58 3.88 +/- 0.02 99.813% * 96.9581% (0.76 4.50 137.10) = 99.999% kept HA THR 46 - HG3 PRO 58 12.14 +/- 0.67 0.115% * 0.5442% (0.97 0.02 0.02) = 0.001% HA GLN 17 - HG3 PRO 58 14.14 +/- 0.64 0.045% * 0.5205% (0.92 0.02 0.02) = 0.000% HA VAL 42 - HG3 PRO 58 16.72 +/- 0.37 0.016% * 0.2116% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 58 19.68 +/- 0.43 0.006% * 0.4515% (0.80 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 58 21.55 +/- 0.49 0.003% * 0.3420% (0.61 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 58 25.29 +/- 1.59 0.001% * 0.4515% (0.80 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 58 28.86 +/- 0.60 0.001% * 0.5205% (0.92 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.29 A, kept. Peak 2710 (7.42, 3.81, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.536, support = 5.34, residual support = 24.7: HN ALA 57 - HD2 PRO 58 2.13 +/- 0.52 99.977% * 98.5241% (0.54 5.34 24.68) = 100.000% kept HE21 GLN 116 - HD2 PRO 58 11.49 +/- 1.37 0.018% * 0.4215% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 58 13.41 +/- 0.46 0.004% * 0.6288% (0.91 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 58 16.54 +/- 1.42 0.001% * 0.1811% (0.26 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 58 19.28 +/- 0.60 0.000% * 0.2445% (0.36 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 2711 (4.42, 3.72, 50.93 ppm): 16 chemical-shift based assignments, quality = 0.723, support = 6.52, residual support = 137.1: O HA PRO 58 - HD3 PRO 58 3.98 +/- 0.00 97.890% * 97.7769% (0.72 6.52 137.10) = 99.998% kept HA THR 46 - HD3 PRO 58 9.83 +/- 0.51 0.453% * 0.3786% (0.91 0.02 0.02) = 0.002% HA GLN 17 - HD3 PRO 58 13.59 +/- 0.53 0.063% * 0.3621% (0.87 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 68 9.46 +/- 0.87 0.664% * 0.0160% (0.04 0.02 0.02) = 0.000% HA VAL 42 - HD3 PRO 58 14.40 +/- 0.34 0.044% * 0.1472% (0.36 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 68 10.77 +/- 0.84 0.274% * 0.0139% (0.03 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 68 10.83 +/- 1.19 0.316% * 0.0105% (0.03 0.02 0.02) = 0.000% HA GLU- 15 - HD3 PRO 58 18.82 +/- 0.43 0.009% * 0.3141% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HD3 PRO 58 19.69 +/- 0.41 0.007% * 0.2379% (0.57 0.02 0.02) = 0.000% HA VAL 42 - HD2 PRO 68 12.66 +/- 1.52 0.135% * 0.0065% (0.02 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 68 14.34 +/- 0.53 0.046% * 0.0160% (0.04 0.02 0.02) = 0.000% HA PRO 58 - HD2 PRO 68 14.23 +/- 0.93 0.051% * 0.0133% (0.03 0.02 0.02) = 0.000% HA SER 13 - HD3 PRO 58 24.72 +/- 1.48 0.002% * 0.3141% (0.76 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 68 15.62 +/- 2.00 0.040% * 0.0139% (0.03 0.02 0.02) = 0.000% HA SER 37 - HD3 PRO 58 27.32 +/- 0.53 0.001% * 0.3621% (0.87 0.02 0.02) = 0.000% HA THR 46 - HD2 PRO 68 21.57 +/- 1.28 0.004% * 0.0168% (0.04 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.33 A, kept. Peak 2712 (7.42, 3.72, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.536, support = 3.96, residual support = 24.7: HN ALA 57 - HD3 PRO 58 1.81 +/- 0.24 99.979% * 97.9095% (0.54 3.96 24.68) = 100.000% kept HE21 GLN 116 - HD3 PRO 58 10.13 +/- 1.33 0.005% * 0.5657% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD3 PRO 58 11.84 +/- 0.50 0.002% * 0.8439% (0.91 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 68 9.40 +/- 1.17 0.011% * 0.0145% (0.02 0.02 0.02) = 0.000% HE21 GLN 17 - HD3 PRO 58 16.92 +/- 1.28 0.000% * 0.2431% (0.26 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 68 13.38 +/- 1.43 0.001% * 0.0374% (0.04 0.02 0.02) = 0.000% HN ALA 124 - HD3 PRO 58 18.05 +/- 0.57 0.000% * 0.3282% (0.36 0.02 0.02) = 0.000% HE21 GLN 116 - HD2 PRO 68 14.77 +/- 1.60 0.001% * 0.0250% (0.03 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 68 13.01 +/- 1.78 0.001% * 0.0108% (0.01 0.02 0.02) = 0.000% HN ALA 57 - HD2 PRO 68 17.49 +/- 1.03 0.000% * 0.0219% (0.02 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2713 (1.64, 3.72, 50.93 ppm): 18 chemical-shift based assignments, quality = 0.873, support = 3.3, residual support = 24.7: QB ALA 57 - HD3 PRO 58 3.35 +/- 0.13 98.987% * 96.7335% (0.87 3.30 24.68) = 99.998% kept HD2 LYS+ 74 - HD3 PRO 58 9.72 +/- 0.60 0.186% * 0.6298% (0.94 0.02 0.02) = 0.001% QD LYS+ 65 - HD3 PRO 58 10.88 +/- 0.84 0.110% * 0.3093% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD3 PRO 58 13.51 +/- 0.64 0.025% * 0.5698% (0.85 0.02 0.02) = 0.000% QD LYS+ 65 - HD2 PRO 68 9.10 +/- 0.88 0.363% * 0.0137% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD3 PRO 58 14.65 +/- 0.28 0.014% * 0.3343% (0.50 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 PRO 58 15.56 +/- 0.93 0.011% * 0.4110% (0.61 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 68 10.45 +/- 1.22 0.180% * 0.0182% (0.03 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 68 12.85 +/- 1.97 0.049% * 0.0182% (0.03 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 PRO 58 21.38 +/- 1.46 0.002% * 0.4110% (0.61 0.02 0.02) = 0.000% HB VAL 83 - HD3 PRO 58 19.77 +/- 0.74 0.002% * 0.2612% (0.39 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 68 13.93 +/- 1.41 0.028% * 0.0148% (0.02 0.02 0.02) = 0.000% QB ALA 57 - HD2 PRO 68 15.02 +/- 0.82 0.014% * 0.0260% (0.04 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 PRO 68 16.33 +/- 1.56 0.010% * 0.0279% (0.04 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 PRO 68 14.55 +/- 0.74 0.016% * 0.0078% (0.01 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 PRO 58 25.50 +/- 0.49 0.001% * 0.1767% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 68 25.57 +/- 1.46 0.001% * 0.0252% (0.04 0.02 0.02) = 0.000% HB VAL 83 - HD2 PRO 68 23.72 +/- 1.32 0.001% * 0.0116% (0.02 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.27 A, kept. Peak 2714 (1.64, 3.81, 50.93 ppm): 9 chemical-shift based assignments, quality = 0.873, support = 4.94, residual support = 24.7: T QB ALA 57 - HD2 PRO 58 2.23 +/- 0.13 99.969% * 97.4262% (0.87 10.00 4.94 24.68) = 100.000% kept T HD2 LYS+ 74 - HD2 PRO 58 9.87 +/- 0.66 0.015% * 1.0461% (0.94 10.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 PRO 58 10.63 +/- 0.89 0.013% * 0.5137% (0.46 10.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 58 14.70 +/- 0.72 0.001% * 0.0947% (0.85 1.00 0.02 0.02) = 0.000% T HB VAL 83 - HD2 PRO 58 20.32 +/- 0.84 0.000% * 0.4339% (0.39 10.00 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 58 16.84 +/- 0.90 0.001% * 0.0683% (0.61 1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 58 16.31 +/- 0.28 0.001% * 0.0555% (0.50 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 PRO 58 26.53 +/- 0.47 0.000% * 0.2934% (0.26 10.00 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 58 21.84 +/- 1.48 0.000% * 0.0683% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 2715 (3.81, 3.72, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.895, support = 7.73, residual support = 137.1: O T HD2 PRO 58 - HD3 PRO 58 1.75 +/- 0.00 99.981% * 99.6708% (0.89 10.00 7.73 137.10) = 100.000% kept HB2 CYS 53 - HD3 PRO 58 7.45 +/- 0.48 0.018% * 0.0359% (0.32 1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HD2 PRO 68 17.64 +/- 1.00 0.000% * 0.0441% (0.04 10.00 0.02 0.02) = 0.000% HA VAL 83 - HD3 PRO 58 21.41 +/- 0.56 0.000% * 0.1033% (0.93 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HD3 PRO 58 24.38 +/- 0.46 0.000% * 0.1044% (0.94 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HD2 PRO 68 15.96 +/- 1.25 0.000% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD2 PRO 68 14.37 +/- 0.78 0.000% * 0.0013% (0.01 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 58 25.44 +/- 0.44 0.000% * 0.0293% (0.26 1.00 0.02 0.02) = 0.000% HA VAL 83 - HD2 PRO 68 24.75 +/- 1.40 0.000% * 0.0046% (0.04 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HD2 PRO 68 21.91 +/- 1.40 0.000% * 0.0016% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2716 (3.72, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 7.73, residual support = 137.1: O T HD3 PRO 58 - HD2 PRO 58 1.75 +/- 0.00 99.989% * 99.5891% (0.95 10.00 7.73 137.10) = 100.000% kept HA ALA 61 - HD2 PRO 58 8.09 +/- 0.22 0.011% * 0.0446% (0.42 1.00 0.02 1.14) = 0.000% T HD2 PRO 68 - HD2 PRO 58 17.64 +/- 1.00 0.000% * 0.2769% (0.26 10.00 0.02 0.02) = 0.000% HA VAL 75 - HD2 PRO 58 15.16 +/- 0.61 0.000% * 0.0893% (0.85 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2717 (7.24, 3.81, 50.93 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.63, residual support = 37.7: HN PHE 59 - HD2 PRO 58 3.67 +/- 0.02 99.507% * 99.0671% (0.69 6.63 37.73) = 99.999% kept QE PHE 59 - HD2 PRO 58 8.96 +/- 0.15 0.476% * 0.1404% (0.32 0.02 37.73) = 0.001% HN HIS 122 - HD2 PRO 58 15.84 +/- 0.31 0.016% * 0.4033% (0.93 0.02 0.02) = 0.000% HH2 TRP 87 - HD2 PRO 58 21.99 +/- 0.67 0.002% * 0.3892% (0.89 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2718 (1.74, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 2.25, residual support = 17.5: T QG1 ILE 56 - HB3 PHE 59 3.39 +/- 0.44 99.982% * 99.6917% (0.53 10.00 2.25 17.53) = 100.000% kept HB ILE 89 - HB3 PHE 59 15.99 +/- 0.66 0.011% * 0.1857% (0.98 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 PHE 59 17.33 +/- 0.94 0.007% * 0.1226% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.10 A, kept. Peak 2719 (2.43, 3.16, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.528, support = 0.482, residual support = 3.83: HB3 ASP- 62 - HB3 PHE 59 6.09 +/- 0.34 8.914% * 68.3909% (0.45 0.75 5.98) = 58.897% kept QE LYS+ 112 - HB3 PHE 59 4.11 +/- 0.44 82.032% * 3.2573% (0.80 0.02 0.02) = 25.814% kept HB VAL 107 - HB3 PHE 59 6.44 +/- 0.79 8.953% * 17.6401% (0.38 0.23 2.00) = 15.257% kept HB3 PHE 45 - HB3 PHE 59 12.85 +/- 0.58 0.093% * 3.2573% (0.80 0.02 0.02) = 0.029% HB3 ASP- 86 - HB3 PHE 59 20.55 +/- 1.00 0.006% * 3.5286% (0.87 0.02 0.02) = 0.002% HG2 GLU- 29 - HB3 PHE 59 25.90 +/- 0.95 0.001% * 3.9258% (0.97 0.02 0.02) = 0.001% Distance limit 3.80 A violated in 0 structures by 0.19 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2720 (1.75, 3.32, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 2.25, residual support = 17.5: T QG1 ILE 56 - HB2 PHE 59 3.26 +/- 0.43 99.913% * 99.0024% (0.18 10.00 2.25 17.53) = 100.000% kept HB VAL 43 - HB2 PHE 59 11.90 +/- 0.71 0.058% * 0.1928% (0.34 1.00 0.02 0.02) = 0.000% HB ILE 89 - HB2 PHE 59 15.15 +/- 0.83 0.012% * 0.3657% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB2 PHE 59 17.03 +/- 1.12 0.008% * 0.1410% (0.25 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 PHE 59 17.30 +/- 0.71 0.006% * 0.1410% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HB2 PHE 59 19.80 +/- 0.94 0.003% * 0.1572% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.07 A, kept. Peak 2721 (7.23, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 4.98, residual support = 55.7: O HN PHE 59 - HB3 PHE 59 2.38 +/- 0.25 99.983% * 97.7221% (0.31 4.98 55.69) = 100.000% kept HN HIS 122 - HB3 PHE 59 10.55 +/- 0.38 0.017% * 1.1035% (0.87 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PHE 59 18.61 +/- 0.88 0.001% * 1.1744% (0.92 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 2723 (7.25, 3.32, 39.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.37, residual support = 55.7: O HN PHE 59 - HB2 PHE 59 2.38 +/- 0.28 97.240% * 98.9845% (1.00 4.37 55.69) = 99.990% kept QE PHE 59 - HB2 PHE 59 4.48 +/- 0.03 2.719% * 0.3627% (0.80 0.02 55.69) = 0.010% HN HIS 122 - HB2 PHE 59 10.92 +/- 0.63 0.018% * 0.2747% (0.61 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 PHE 59 10.13 +/- 0.39 0.022% * 0.1398% (0.31 0.02 0.02) = 0.000% HH2 TRP 87 - HB2 PHE 59 17.82 +/- 0.73 0.001% * 0.2383% (0.53 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 2724 (2.65, 4.35, 60.90 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 1.5, residual support = 5.98: HB2 ASP- 62 - HA PHE 59 3.38 +/- 0.28 99.855% * 97.0773% (0.99 1.00 1.50 5.98) = 99.997% kept T QB ASP- 113 - HA PHE 59 10.91 +/- 0.50 0.105% * 2.2871% (0.18 10.00 0.02 0.02) = 0.002% HB2 PRO 52 - HA PHE 59 13.01 +/- 0.92 0.041% * 0.6357% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.07 A, kept. Peak 2725 (2.48, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 2.74, residual support = 5.98: HB3 ASP- 62 - HA PHE 59 3.75 +/- 0.31 96.435% * 84.4799% (0.18 1.00 2.74 5.98) = 99.946% kept HG3 GLN 116 - HA PHE 59 6.85 +/- 0.88 3.521% * 1.2000% (0.34 1.00 0.02 0.02) = 0.052% T HB3 TRP 87 - HA PHE 59 17.31 +/- 0.65 0.011% * 9.7809% (0.28 10.00 0.02 0.02) = 0.001% HG3 MET 96 - HA PHE 59 14.63 +/- 0.82 0.032% * 1.8508% (0.53 1.00 0.02 0.02) = 0.001% HG2 GLU- 36 - HA PHE 59 26.47 +/- 1.55 0.001% * 2.6884% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.13 A, kept. Peak 2726 (7.25, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 0.99, support = 4.82, residual support = 55.1: O HN PHE 59 - HA PHE 59 2.73 +/- 0.03 96.450% * 77.5445% (1.00 4.87 55.69) = 99.023% kept QE PHE 59 - HA PHE 59 4.88 +/- 0.33 3.353% * 21.9964% (0.80 1.72 55.69) = 0.976% HN LYS+ 66 - HA PHE 59 8.09 +/- 0.43 0.150% * 0.0983% (0.31 0.02 0.02) = 0.000% HN HIS 122 - HA PHE 59 9.81 +/- 0.40 0.046% * 0.1932% (0.61 0.02 0.02) = 0.000% HH2 TRP 87 - HA PHE 59 19.40 +/- 0.82 0.001% * 0.1676% (0.53 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2727 (8.20, 3.16, 39.73 ppm): 4 chemical-shift based assignments, quality = 0.606, support = 3.96, residual support = 16.5: HN PHE 60 - HB3 PHE 59 3.66 +/- 0.37 89.495% * 98.7427% (0.61 3.96 16.48) = 99.981% kept HN GLN 116 - HB3 PHE 59 5.65 +/- 0.57 9.466% * 0.1439% (0.18 0.02 0.02) = 0.015% HN THR 118 - HB3 PHE 59 7.93 +/- 0.40 1.035% * 0.3083% (0.38 0.02 5.85) = 0.004% HN GLU- 15 - HB3 PHE 59 20.11 +/- 0.56 0.004% * 0.8052% (0.98 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.13 A, kept. Peak 2729 (7.28, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.981, support = 3.84, residual support = 66.9: QD PHE 60 - HA PHE 60 2.88 +/- 0.38 79.089% * 91.4196% (1.00 3.89 68.07) = 97.818% kept QE PHE 59 - HA PHE 60 4.05 +/- 1.18 20.496% * 7.8616% (0.25 1.34 16.48) = 2.180% kept HN LYS+ 66 - HA PHE 60 7.06 +/- 0.30 0.414% * 0.3419% (0.73 0.02 0.02) = 0.002% HN LYS+ 81 - HA PHE 60 20.15 +/- 0.42 0.001% * 0.3770% (0.80 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.01 A, kept. Peak 2730 (8.20, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.63, residual support = 68.1: O HN PHE 60 - HA PHE 60 2.85 +/- 0.02 99.899% * 98.9227% (0.61 4.63 68.07) = 100.000% kept HN THR 118 - HA PHE 60 10.54 +/- 0.59 0.042% * 0.2642% (0.38 0.02 0.02) = 0.000% HN GLN 116 - HA PHE 60 10.07 +/- 0.47 0.054% * 0.1233% (0.18 0.02 0.02) = 0.000% HN GLU- 15 - HA PHE 60 15.16 +/- 0.83 0.005% * 0.6899% (0.98 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2731 (7.73, 3.92, 62.21 ppm): 7 chemical-shift based assignments, quality = 0.835, support = 5.03, residual support = 41.6: O HN ALA 61 - HA PHE 60 3.61 +/- 0.02 99.930% * 98.3596% (0.84 5.03 41.62) = 100.000% kept HN ALA 91 - HA PHE 60 16.49 +/- 0.70 0.011% * 0.4199% (0.90 0.02 0.02) = 0.000% HD1 TRP 87 - HA PHE 60 14.90 +/- 0.39 0.020% * 0.2099% (0.45 0.02 0.02) = 0.000% HN TRP 27 - HA PHE 60 17.34 +/- 0.59 0.008% * 0.4641% (0.99 0.02 0.02) = 0.000% HE3 TRP 87 - HA PHE 60 15.68 +/- 0.52 0.015% * 0.2463% (0.53 0.02 0.02) = 0.000% HN THR 39 - HA PHE 60 16.47 +/- 0.47 0.011% * 0.2279% (0.49 0.02 0.02) = 0.000% HN GLU- 36 - HA PHE 60 19.67 +/- 0.47 0.004% * 0.0722% (0.15 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2732 (4.29, 3.40, 40.02 ppm): 12 chemical-shift based assignments, quality = 0.168, support = 0.738, residual support = 0.758: HA ALA 57 - HB2 PHE 60 3.88 +/- 0.51 90.787% * 42.7977% (0.15 0.75 0.74) = 98.291% kept HA ASP- 44 - HB2 PHE 60 5.99 +/- 0.54 9.039% * 7.3803% (1.00 0.02 2.01) = 1.688% kept HB THR 77 - HB2 PHE 60 14.66 +/- 0.52 0.036% * 7.2502% (0.98 0.02 0.02) = 0.007% HA ILE 103 - HB2 PHE 60 15.75 +/- 0.77 0.028% * 6.8280% (0.92 0.02 0.02) = 0.005% HA1 GLY 51 - HB2 PHE 60 14.80 +/- 0.79 0.033% * 2.7761% (0.38 0.02 0.02) = 0.002% HA THR 39 - HB2 PHE 60 16.87 +/- 0.77 0.021% * 3.6004% (0.49 0.02 0.02) = 0.002% HA GLU- 14 - HB2 PHE 60 17.17 +/- 1.07 0.022% * 3.0409% (0.41 0.02 0.02) = 0.002% HA SER 85 - HB2 PHE 60 18.82 +/- 0.58 0.009% * 7.2502% (0.98 0.02 0.02) = 0.002% HA GLU- 79 - HB2 PHE 60 17.80 +/- 0.30 0.012% * 4.1877% (0.57 0.02 0.02) = 0.001% HA ASP- 86 - HB2 PHE 60 19.73 +/- 0.49 0.007% * 3.6004% (0.49 0.02 0.02) = 0.001% HA MET 11 - HB2 PHE 60 25.15 +/- 2.23 0.002% * 7.3967% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HB2 PHE 60 22.60 +/- 1.31 0.004% * 3.8916% (0.53 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 2 structures by 0.18 A, kept. Not enough quality. Peak unassigned. Peak 2733 (7.30, 3.40, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 3.76, residual support = 68.1: O QD PHE 60 - HB2 PHE 60 2.42 +/- 0.12 99.933% * 98.8199% (0.76 3.76 68.07) = 100.000% kept HN LYS+ 66 - HB2 PHE 60 9.17 +/- 0.45 0.036% * 0.1912% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HB2 PHE 60 9.93 +/- 0.90 0.025% * 0.1361% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 PHE 60 12.78 +/- 0.68 0.005% * 0.1714% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 PHE 60 18.41 +/- 0.39 0.001% * 0.6815% (0.99 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2734 (7.74, 3.40, 40.02 ppm): 8 chemical-shift based assignments, quality = 0.375, support = 4.87, residual support = 41.6: HN ALA 61 - HB2 PHE 60 2.89 +/- 0.35 99.970% * 95.7175% (0.38 4.87 41.62) = 100.000% kept HD1 TRP 87 - HB2 PHE 60 14.16 +/- 0.47 0.009% * 0.9389% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HB2 PHE 60 14.87 +/- 0.87 0.007% * 0.4694% (0.45 0.02 0.02) = 0.000% HN TRP 27 - HB2 PHE 60 16.66 +/- 0.74 0.003% * 0.8383% (0.80 0.02 0.02) = 0.000% HN THR 39 - HB2 PHE 60 18.30 +/- 0.78 0.002% * 0.9664% (0.92 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 PHE 60 15.81 +/- 0.62 0.005% * 0.1615% (0.15 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 PHE 60 18.89 +/- 1.13 0.002% * 0.3571% (0.34 0.02 0.02) = 0.000% HN GLU- 36 - HB2 PHE 60 21.01 +/- 0.86 0.001% * 0.5508% (0.53 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2735 (8.20, 3.40, 40.02 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.5, residual support = 68.1: O HN PHE 60 - HB2 PHE 60 2.20 +/- 0.40 99.983% * 98.8907% (0.61 4.50 68.07) = 100.000% kept HN GLU- 15 - HB2 PHE 60 15.72 +/- 1.15 0.003% * 0.7104% (0.98 0.02 0.02) = 0.000% HN THR 118 - HB2 PHE 60 11.96 +/- 0.91 0.005% * 0.2720% (0.38 0.02 0.02) = 0.000% HN GLN 116 - HB2 PHE 60 10.84 +/- 0.78 0.010% * 0.1269% (0.18 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.01 A, kept. Peak 2736 (0.58, 3.92, 62.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.18, residual support = 11.4: T QD1 LEU 63 - HA PHE 60 2.44 +/- 0.51 94.215% * 98.2281% (1.00 10.00 3.18 11.41) = 99.996% kept QD2 LEU 63 - HA PHE 60 4.47 +/- 0.35 4.517% * 0.0556% (0.57 1.00 0.02 11.41) = 0.003% QD2 LEU 115 - HA PHE 60 6.03 +/- 0.66 1.205% * 0.0820% (0.84 1.00 0.02 0.02) = 0.001% T QD1 LEU 73 - HA PHE 60 9.77 +/- 0.50 0.042% * 0.9823% (1.00 10.00 0.02 0.89) = 0.000% T QD1 LEU 104 - HA PHE 60 11.63 +/- 0.72 0.012% * 0.5561% (0.57 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA PHE 60 14.17 +/- 0.95 0.005% * 0.0787% (0.80 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HA PHE 60 14.54 +/- 0.70 0.004% * 0.0172% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 1 structures by 0.04 A, kept. Peak 2737 (1.35, 3.92, 62.21 ppm): 15 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 11.4: T HB2 LEU 63 - HA PHE 60 2.28 +/- 0.25 99.394% * 98.8172% (0.92 10.00 1.50 11.41) = 99.999% kept HB3 ASP- 44 - HA PHE 60 5.87 +/- 0.67 0.550% * 0.1399% (0.98 1.00 0.02 2.01) = 0.001% HB3 PRO 93 - HA PHE 60 9.71 +/- 0.72 0.021% * 0.1238% (0.87 1.00 0.02 0.02) = 0.000% HG LEU 98 - HA PHE 60 12.50 +/- 0.85 0.005% * 0.1377% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 124 - HA PHE 60 13.64 +/- 0.49 0.003% * 0.1424% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 60 10.44 +/- 0.61 0.014% * 0.0220% (0.15 1.00 0.02 0.89) = 0.000% QB ALA 84 - HA PHE 60 14.35 +/- 0.37 0.002% * 0.1280% (0.90 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 60 13.38 +/- 0.48 0.003% * 0.0441% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA PHE 60 15.34 +/- 0.49 0.001% * 0.0866% (0.61 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA PHE 60 16.50 +/- 0.81 0.001% * 0.1192% (0.84 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA PHE 60 13.23 +/- 0.64 0.003% * 0.0318% (0.22 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HA PHE 60 17.21 +/- 0.65 0.001% * 0.0980% (0.69 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA PHE 60 15.69 +/- 0.74 0.001% * 0.0487% (0.34 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA PHE 60 20.73 +/- 0.51 0.000% * 0.0356% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 60 20.03 +/- 1.33 0.000% * 0.0250% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 2739 (0.77, 3.74, 54.57 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 0.987, residual support = 3.35: T QG2 VAL 18 - HA ALA 61 2.41 +/- 0.43 99.803% * 93.9201% (0.34 10.00 0.99 3.35) = 99.999% kept QD2 LEU 73 - HA ALA 61 8.29 +/- 0.52 0.084% * 0.4840% (0.87 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HA ALA 61 9.26 +/- 0.60 0.051% * 0.3384% (0.61 1.00 0.02 0.02) = 0.000% T QG1 VAL 41 - HA ALA 61 13.93 +/- 0.48 0.004% * 4.2641% (0.76 10.00 0.02 0.02) = 0.000% QG2 THR 46 - HA ALA 61 9.59 +/- 0.75 0.043% * 0.1391% (0.25 1.00 0.02 0.02) = 0.000% QG1 VAL 43 - HA ALA 61 11.32 +/- 0.61 0.014% * 0.3159% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA ALA 61 17.24 +/- 0.73 0.001% * 0.5385% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.03 A, kept. Peak 2740 (0.42, 3.74, 54.57 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.46, residual support = 7.05: T QB ALA 64 - HA ALA 61 3.00 +/- 0.25 99.810% * 98.7496% (0.34 10.00 2.46 7.05) = 99.999% kept QD1 LEU 115 - HA ALA 61 9.17 +/- 1.01 0.168% * 0.1639% (0.57 1.00 0.02 0.02) = 0.000% T QG1 VAL 75 - HA ALA 61 12.45 +/- 0.54 0.022% * 1.0865% (0.38 10.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.01 A, kept. Peak 2741 (6.47, 3.74, 54.57 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 0.75, residual support = 7.05: HN ALA 64 - HA ALA 61 3.65 +/- 0.14 100.000% *100.0000% (0.84 0.75 7.05) = 100.000% kept Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2742 (7.74, 3.74, 54.57 ppm): 8 chemical-shift based assignments, quality = 0.375, support = 2.74, residual support = 17.9: O HN ALA 61 - HA ALA 61 2.79 +/- 0.03 99.993% * 92.6402% (0.38 2.74 17.88) = 100.000% kept HD1 TRP 87 - HA ALA 61 17.87 +/- 0.63 0.001% * 1.6136% (0.90 0.02 0.02) = 0.000% HN THR 39 - HA ALA 61 18.09 +/- 0.68 0.001% * 1.6609% (0.92 0.02 0.02) = 0.000% HN TRP 27 - HA ALA 61 17.90 +/- 0.48 0.001% * 1.4407% (0.80 0.02 0.02) = 0.000% HN ALA 91 - HA ALA 61 19.20 +/- 0.74 0.001% * 0.8066% (0.45 0.02 0.02) = 0.000% HN GLU- 36 - HA ALA 61 21.04 +/- 0.68 0.001% * 0.9466% (0.53 0.02 0.02) = 0.000% HN LYS+ 102 - HA ALA 61 20.97 +/- 1.10 0.001% * 0.6137% (0.34 0.02 0.02) = 0.000% HE3 TRP 87 - HA ALA 61 19.45 +/- 0.69 0.001% * 0.2776% (0.15 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2743 (7.27, 2.97, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.725, support = 3.7, residual support = 67.3: O QD PHE 60 - HB3 PHE 60 2.44 +/- 0.15 94.309% * 75.0918% (0.73 3.74 68.07) = 98.432% kept QE PHE 59 - HB3 PHE 60 5.14 +/- 1.41 4.695% * 23.9941% (0.65 1.34 16.48) = 1.566% kept HN PHE 59 - HB3 PHE 60 5.48 +/- 0.46 0.955% * 0.1539% (0.28 0.02 16.48) = 0.002% HN LYS+ 66 - HB3 PHE 60 8.98 +/- 0.57 0.041% * 0.5524% (1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PHE 60 18.26 +/- 0.49 0.001% * 0.2078% (0.38 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2744 (8.21, 2.97, 40.02 ppm): 2 chemical-shift based assignments, quality = 0.198, support = 4.63, residual support = 68.1: O HN PHE 60 - HB3 PHE 60 2.72 +/- 0.41 99.995% * 98.2112% (0.20 4.63 68.07) = 100.000% kept HN GLU- 15 - HB3 PHE 60 15.28 +/- 1.26 0.005% * 1.7888% (0.84 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.01 A, kept. Peak 2745 (7.75, 2.97, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.875, support = 0.02, residual support = 0.02: HD1 TRP 87 - HB3 PHE 60 13.88 +/- 0.81 51.787% * 23.9067% (0.95 0.02 0.02) = 61.024% kept HN THR 39 - HB3 PHE 60 17.66 +/- 0.62 12.253% * 23.3294% (0.92 0.02 0.02) = 14.090% kept HN LYS+ 102 - HB3 PHE 60 18.34 +/- 0.99 9.950% * 20.2366% (0.80 0.02 0.02) = 9.925% kept HN TRP 27 - HB3 PHE 60 16.20 +/- 0.55 20.820% * 8.6206% (0.34 0.02 0.02) = 8.847% kept HN GLU- 36 - HB3 PHE 60 20.35 +/- 0.67 5.190% * 23.9067% (0.95 0.02 0.02) = 6.116% kept Distance limit 3.53 A violated in 20 structures by 8.86 A, eliminated. Peak unassigned. Peak 2746 (4.12, 1.35, 18.25 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 2.0, residual support = 4.99: HA LYS+ 81 - QB ALA 84 2.20 +/- 0.14 99.988% * 55.2208% (0.33 1.00 2.00 4.99) = 99.998% kept T HA ASN 28 - QB ALA 84 11.50 +/- 0.29 0.005% * 14.9440% (0.89 10.00 0.02 0.02) = 0.001% T HA ALA 34 - QB ALA 84 17.91 +/- 0.25 0.000% * 12.3718% (0.74 10.00 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 84 14.65 +/- 0.52 0.001% * 1.4518% (0.87 1.00 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 84 15.41 +/- 0.66 0.001% * 1.4042% (0.84 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 84 15.75 +/- 1.75 0.001% * 0.9165% (0.55 1.00 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 84 25.06 +/- 0.70 0.000% * 12.3718% (0.74 10.00 0.02 0.02) = 0.000% HA THR 26 - QB ALA 84 13.41 +/- 0.28 0.002% * 0.2498% (0.15 1.00 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 84 16.96 +/- 0.48 0.001% * 0.6655% (0.40 1.00 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 84 21.45 +/- 0.34 0.000% * 0.4037% (0.24 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2747 (4.31, 1.35, 18.25 ppm): 9 chemical-shift based assignments, quality = 0.183, support = 2.23, residual support = 19.6: HA SER 85 - QB ALA 84 3.75 +/- 0.04 66.428% * 37.5246% (0.15 1.00 2.33 20.74) = 94.425% kept HA ASP- 86 - QB ALA 84 6.42 +/- 0.05 2.632% * 51.2827% (0.84 1.00 0.57 0.02) = 5.113% kept HB THR 77 - QB ALA 84 4.38 +/- 0.42 28.726% * 0.3224% (0.15 1.00 0.02 0.02) = 0.351% T HA ASP- 44 - QB ALA 84 8.60 +/- 0.28 0.463% * 4.1345% (0.19 10.00 0.02 0.02) = 0.073% HA TRP 87 - QB ALA 84 6.90 +/- 0.19 1.738% * 0.5809% (0.27 1.00 0.02 0.02) = 0.038% HA LEU 104 - QB ALA 84 16.45 +/- 0.34 0.009% * 2.0162% (0.93 1.00 0.02 0.02) = 0.001% HA GLU- 14 - QB ALA 84 21.61 +/- 0.70 0.002% * 1.9286% (0.89 1.00 0.02 0.02) = 0.000% HA ALA 12 - QB ALA 84 24.97 +/- 2.14 0.001% * 1.7450% (0.81 1.00 0.02 0.02) = 0.000% HA MET 11 - QB ALA 84 26.62 +/- 3.31 0.001% * 0.4651% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 1 structures by 0.55 A, kept. Peak 2748 (7.60, 1.35, 18.25 ppm): 7 chemical-shift based assignments, quality = 0.298, support = 4.12, residual support = 17.5: O HN ALA 84 - QB ALA 84 2.02 +/- 0.05 99.957% * 94.6535% (0.30 4.12 17.49) = 100.000% kept HZ2 TRP 87 - QB ALA 84 8.14 +/- 0.23 0.024% * 1.0801% (0.70 0.02 0.02) = 0.000% HD21 ASN 28 - QB ALA 84 9.19 +/- 0.29 0.012% * 1.3340% (0.87 0.02 0.02) = 0.000% QE PHE 60 - QB ALA 84 10.54 +/- 0.69 0.005% * 0.2605% (0.17 0.02 0.02) = 0.000% HN ILE 56 - QB ALA 84 13.87 +/- 0.56 0.001% * 1.0217% (0.66 0.02 0.02) = 0.000% HN LYS+ 111 - QB ALA 84 13.40 +/- 0.56 0.001% * 0.4591% (0.30 0.02 0.02) = 0.000% HN LEU 63 - QB ALA 84 16.97 +/- 0.26 0.000% * 1.1911% (0.77 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 2750 (8.06, 1.35, 18.25 ppm): 5 chemical-shift based assignments, quality = 0.773, support = 3.87, residual support = 20.7: HN SER 85 - QB ALA 84 2.58 +/- 0.09 99.311% * 98.8043% (0.77 3.87 20.74) = 99.999% kept HN LEU 80 - QB ALA 84 5.98 +/- 0.35 0.674% * 0.1969% (0.30 0.02 0.02) = 0.001% HN GLN 32 - QB ALA 84 15.06 +/- 0.32 0.003% * 0.6380% (0.97 0.02 0.02) = 0.000% HN CYS 53 - QB ALA 84 11.89 +/- 0.45 0.011% * 0.0984% (0.15 0.02 0.02) = 0.000% HN ALA 34 - QB ALA 84 16.52 +/- 0.28 0.001% * 0.2623% (0.40 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2751 (7.46, 1.48, 18.41 ppm): 3 chemical-shift based assignments, quality = 0.924, support = 0.02, residual support = 26.3: HN LEU 123 - QB ALA 120 4.04 +/- 0.19 94.087% * 42.6516% (0.94 0.02 27.26) = 96.296% kept HN ALA 124 - QB ALA 120 6.42 +/- 0.24 5.905% * 26.1005% (0.57 0.02 0.02) = 3.698% kept HE21 GLN 17 - QB ALA 120 19.37 +/- 0.67 0.008% * 31.2479% (0.69 0.02 0.02) = 0.006% Distance limit 2.72 A violated in 20 structures by 1.28 A, eliminated. Peak unassigned. Peak 2752 (4.25, 1.48, 18.41 ppm): 7 chemical-shift based assignments, quality = 0.536, support = 2.41, residual support = 6.79: T HA SER 117 - QB ALA 120 2.88 +/- 0.33 99.973% * 99.1094% (0.54 10.00 2.41 6.79) = 100.000% kept HA ALA 57 - QB ALA 120 13.32 +/- 0.72 0.011% * 0.1656% (0.89 1.00 0.02 0.02) = 0.000% HA THR 39 - QB ALA 120 15.46 +/- 0.71 0.005% * 0.0991% (0.54 1.00 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 120 13.85 +/- 0.25 0.010% * 0.0307% (0.17 1.00 0.02 0.02) = 0.000% T HB THR 26 - QB ALA 120 24.80 +/- 0.57 0.000% * 0.3897% (0.21 10.00 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 120 20.52 +/- 0.74 0.001% * 0.1202% (0.65 1.00 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 120 25.46 +/- 0.48 0.000% * 0.0852% (0.46 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.01 A, kept. Peak 2753 (7.73, 1.43, 17.92 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 4.0, residual support = 17.9: O HN ALA 61 - QB ALA 61 2.10 +/- 0.07 99.951% * 96.8442% (0.97 4.00 17.88) = 100.000% kept HN ALA 91 - QB ALA 110 8.35 +/- 0.88 0.034% * 0.3684% (0.73 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 110 9.94 +/- 0.55 0.010% * 0.3587% (0.71 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 110 14.36 +/- 0.42 0.001% * 0.2699% (0.54 0.02 0.02) = 0.000% HN ALA 91 - QB ALA 61 15.98 +/- 0.59 0.001% * 0.4978% (0.99 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 110 12.78 +/- 0.47 0.002% * 0.1033% (0.21 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 61 16.30 +/- 0.50 0.000% * 0.4504% (0.90 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 61 17.30 +/- 0.51 0.000% * 0.3647% (0.73 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 61 15.77 +/- 0.50 0.001% * 0.1396% (0.28 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 110 19.05 +/- 0.51 0.000% * 0.3333% (0.66 0.02 0.02) = 0.000% HN THR 39 - QB ALA 61 17.08 +/- 0.53 0.000% * 0.1550% (0.31 0.02 0.02) = 0.000% HN THR 39 - QB ALA 110 22.50 +/- 0.43 0.000% * 0.1147% (0.23 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 2754 (8.76, 1.42, 18.06 ppm): 8 chemical-shift based assignments, quality = 0.867, support = 2.12, residual support = 9.58: O HN ALA 110 - QB ALA 110 2.57 +/- 0.08 99.750% * 97.0569% (0.87 2.12 9.58) = 99.999% kept HN PHE 45 - QB ALA 110 7.91 +/- 0.41 0.126% * 0.6828% (0.65 0.02 0.02) = 0.001% HN PHE 45 - QB ALA 61 9.60 +/- 0.44 0.040% * 0.5053% (0.48 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 61 9.09 +/- 0.54 0.058% * 0.2172% (0.21 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 61 12.00 +/- 0.42 0.010% * 0.6775% (0.64 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 110 11.18 +/- 0.46 0.016% * 0.2935% (0.28 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 61 19.16 +/- 0.47 0.001% * 0.2411% (0.23 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 110 20.87 +/- 0.61 0.000% * 0.3258% (0.31 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 2755 (7.86, 1.43, 17.92 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 2.79, residual support = 8.32: HN ASP- 62 - QB ALA 61 2.66 +/- 0.14 92.343% * 96.2308% (1.00 2.79 8.32) = 99.977% kept HN PHE 55 - QB ALA 110 4.47 +/- 0.65 6.412% * 0.2295% (0.33 0.02 0.55) = 0.017% HN ARG+ 54 - QB ALA 110 5.72 +/- 0.45 1.104% * 0.4440% (0.64 0.02 0.02) = 0.006% HN ARG+ 54 - QB ALA 61 9.42 +/- 0.62 0.053% * 0.6001% (0.87 0.02 0.02) = 0.000% HN PHE 55 - QB ALA 61 9.10 +/- 0.68 0.066% * 0.3101% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 110 11.09 +/- 0.60 0.019% * 0.5108% (0.74 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 61 16.26 +/- 0.50 0.002% * 0.6781% (0.98 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 110 19.89 +/- 0.43 0.001% * 0.5018% (0.73 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 61 19.27 +/- 0.53 0.001% * 0.2844% (0.41 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 110 24.31 +/- 0.36 0.000% * 0.2105% (0.30 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2756 (4.32, 2.65, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.839, support = 0.02, residual support = 0.02: HA LEU 104 - HB2 ASP- 62 18.43 +/- 0.75 37.070% * 28.1529% (1.00 0.02 0.02) = 46.302% kept HA GLU- 14 - HB2 ASP- 62 18.41 +/- 0.56 37.152% * 21.5631% (0.76 0.02 0.02) = 35.542% kept HA ALA 12 - HB2 ASP- 62 23.66 +/- 1.37 8.617% * 18.2527% (0.65 0.02 0.02) = 6.978% kept HA TRP 87 - HB2 ASP- 62 22.21 +/- 0.59 11.985% * 12.6499% (0.45 0.02 0.02) = 6.726% kept HA ASP- 86 - HB2 ASP- 62 25.53 +/- 0.53 5.176% * 19.3814% (0.69 0.02 0.02) = 4.451% kept Distance limit 3.37 A violated in 20 structures by 12.19 A, eliminated. Peak unassigned. Peak 2757 (4.32, 2.45, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.774, support = 0.02, residual support = 0.02: T HA ASP- 86 - HB3 ASP- 62 25.90 +/- 0.47 5.164% * 70.6236% (0.67 10.00 0.02 0.02) = 31.927% kept HA LEU 104 - HB3 ASP- 62 18.99 +/- 0.99 33.978% * 10.2586% (0.98 1.00 0.02 0.02) = 30.514% kept HA GLU- 14 - HB3 ASP- 62 18.44 +/- 0.58 39.930% * 7.8573% (0.75 1.00 0.02 0.02) = 27.465% kept HA ALA 12 - HB3 ASP- 62 23.72 +/- 1.36 9.230% * 6.6511% (0.63 1.00 0.02 0.02) = 5.374% kept HA TRP 87 - HB3 ASP- 62 22.61 +/- 0.51 11.698% * 4.6095% (0.44 1.00 0.02 0.02) = 4.720% kept Distance limit 3.11 A violated in 20 structures by 12.68 A, eliminated. Peak unassigned. Peak 2758 (6.93, 4.22, 57.45 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 1.0, residual support = 3.75: HN LYS+ 65 - HA ASP- 62 3.26 +/- 0.21 100.000% *100.0000% (0.15 1.00 3.75) = 100.000% kept Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2759 (7.86, 4.22, 57.45 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 3.84, residual support = 41.0: O HN ASP- 62 - HA ASP- 62 2.81 +/- 0.02 99.987% * 98.6059% (1.00 3.84 41.03) = 100.000% kept HN ARG+ 54 - HA ASP- 62 15.04 +/- 0.67 0.004% * 0.4467% (0.87 0.02 0.02) = 0.000% HN PHE 55 - HA ASP- 62 13.97 +/- 0.80 0.007% * 0.2309% (0.45 0.02 0.02) = 0.000% HN LEU 31 - HA ASP- 62 20.57 +/- 0.29 0.001% * 0.5048% (0.98 0.02 0.02) = 0.000% HN LYS+ 38 - HA ASP- 62 21.98 +/- 0.47 0.000% * 0.2117% (0.41 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2760 (7.60, 2.65, 41.28 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 5.25, residual support = 42.5: HN LEU 63 - HB2 ASP- 62 2.88 +/- 0.46 99.925% * 98.7143% (0.97 5.25 42.49) = 100.000% kept HN ILE 56 - HB2 ASP- 62 10.88 +/- 0.62 0.058% * 0.3496% (0.90 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 ASP- 62 13.26 +/- 0.68 0.014% * 0.2051% (0.53 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 ASP- 62 20.60 +/- 0.73 0.001% * 0.1898% (0.49 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 ASP- 62 23.70 +/- 0.42 0.000% * 0.2678% (0.69 0.02 0.02) = 0.000% HN ALA 84 - HB2 ASP- 62 22.91 +/- 0.41 0.001% * 0.2051% (0.53 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 ASP- 62 27.36 +/- 1.11 0.000% * 0.0683% (0.18 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 2761 (7.87, 2.65, 41.28 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 3.84, residual support = 41.0: O HN ASP- 62 - HB2 ASP- 62 2.52 +/- 0.28 99.995% * 98.1834% (0.69 3.84 41.03) = 100.000% kept HN ARG+ 54 - HB2 ASP- 62 13.98 +/- 0.68 0.004% * 0.7188% (0.97 0.02 0.02) = 0.000% HN LEU 31 - HB2 ASP- 62 20.90 +/- 0.49 0.000% * 0.4518% (0.61 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ASP- 62 22.38 +/- 0.70 0.000% * 0.6461% (0.87 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 2762 (7.60, 2.45, 41.28 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 5.25, residual support = 42.5: HN LEU 63 - HB3 ASP- 62 3.30 +/- 0.48 99.841% * 98.7143% (0.95 5.25 42.49) = 99.999% kept HN ILE 56 - HB3 ASP- 62 10.79 +/- 0.89 0.126% * 0.3496% (0.88 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 ASP- 62 13.47 +/- 0.75 0.029% * 0.2051% (0.52 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 ASP- 62 21.01 +/- 0.70 0.002% * 0.1898% (0.48 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 ASP- 62 24.02 +/- 0.46 0.001% * 0.2678% (0.67 0.02 0.02) = 0.000% HN ALA 84 - HB3 ASP- 62 23.18 +/- 0.39 0.001% * 0.2051% (0.52 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 ASP- 62 27.71 +/- 0.97 0.000% * 0.0683% (0.17 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.06 A, kept. Peak 2763 (7.86, 2.45, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.978, support = 3.84, residual support = 41.0: O HN ASP- 62 - HB3 ASP- 62 2.48 +/- 0.32 99.988% * 98.6059% (0.98 3.84 41.03) = 100.000% kept HN PHE 55 - HB3 ASP- 62 12.35 +/- 1.15 0.007% * 0.2309% (0.44 0.02 0.02) = 0.000% HN ARG+ 54 - HB3 ASP- 62 13.79 +/- 1.06 0.004% * 0.4467% (0.85 0.02 0.02) = 0.000% HN LEU 31 - HB3 ASP- 62 21.27 +/- 0.53 0.000% * 0.5048% (0.96 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ASP- 62 22.83 +/- 0.87 0.000% * 0.2117% (0.40 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2764 (1.82, 3.50, 57.67 ppm): 9 chemical-shift based assignments, quality = 0.984, support = 2.0, residual support = 5.44: QB LYS+ 66 - HA LEU 63 2.71 +/- 0.48 95.500% * 47.9114% (1.00 1.94 5.59) = 96.387% kept QB LYS+ 65 - HA LEU 63 5.28 +/- 0.33 3.452% * 49.6058% (0.57 3.55 1.45) = 3.607% kept HG LEU 123 - HA LEU 63 6.55 +/- 0.75 1.000% * 0.2798% (0.57 0.02 0.02) = 0.006% HB2 LEU 71 - HA LEU 63 11.30 +/- 0.59 0.031% * 0.2600% (0.53 0.02 0.02) = 0.000% HB VAL 41 - HA LEU 63 13.80 +/- 0.43 0.008% * 0.4675% (0.95 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 63 15.91 +/- 0.97 0.004% * 0.4432% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 63 17.37 +/- 0.96 0.002% * 0.4128% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 63 17.06 +/- 0.72 0.002% * 0.3395% (0.69 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 63 19.66 +/- 0.82 0.001% * 0.2798% (0.57 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.03 A, kept. Peak 2765 (7.29, 3.50, 57.67 ppm): 4 chemical-shift based assignments, quality = 0.533, support = 1.59, residual support = 5.67: HN LYS+ 66 - HA LEU 63 3.39 +/- 0.23 96.183% * 52.9370% (0.53 1.61 5.59) = 98.497% kept QD PHE 60 - HA LEU 63 6.76 +/- 0.25 1.692% * 45.7085% (0.97 0.76 11.41) = 1.496% kept QE PHE 59 - HA LEU 63 6.57 +/- 0.41 2.124% * 0.1695% (0.14 0.02 0.34) = 0.007% HN LYS+ 81 - HA LEU 63 24.74 +/- 0.43 0.001% * 1.1850% (0.95 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.03 A, kept. Peak 2766 (7.59, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.54, residual support = 242.5: O HN LEU 63 - HA LEU 63 2.78 +/- 0.03 99.986% * 99.0656% (1.00 7.54 242.47) = 100.000% kept HN ILE 56 - HA LEU 63 13.80 +/- 0.67 0.007% * 0.2611% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HA LEU 63 14.77 +/- 0.65 0.005% * 0.1913% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HA LEU 63 18.43 +/- 0.68 0.001% * 0.0813% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HA LEU 63 22.14 +/- 0.39 0.000% * 0.1913% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HA LEU 63 21.62 +/- 0.50 0.000% * 0.1282% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HA LEU 63 24.02 +/- 0.93 0.000% * 0.0813% (0.31 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2767 (3.93, 1.34, 41.55 ppm): 10 chemical-shift based assignments, quality = 0.487, support = 1.5, residual support = 11.4: T HA PHE 60 - HB2 LEU 63 2.28 +/- 0.25 99.861% * 98.4768% (0.49 10.00 1.50 11.41) = 100.000% kept HA ALA 120 - HB2 LEU 63 9.37 +/- 0.61 0.034% * 0.1419% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 LEU 63 7.68 +/- 0.19 0.079% * 0.0472% (0.18 1.00 0.02 1.45) = 0.000% QB SER 117 - HB2 LEU 63 11.68 +/- 0.68 0.008% * 0.2644% (0.98 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 LEU 63 12.06 +/- 0.65 0.007% * 0.2490% (0.92 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 63 13.23 +/- 0.42 0.003% * 0.2340% (0.87 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 63 11.38 +/- 0.63 0.008% * 0.0601% (0.22 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 63 18.64 +/- 0.67 0.000% * 0.2603% (0.97 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 63 18.86 +/- 0.58 0.000% * 0.2062% (0.76 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 63 20.62 +/- 0.34 0.000% * 0.0601% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2768 (6.48, 1.34, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 7.21, residual support = 54.8: HN ALA 64 - HB2 LEU 63 2.81 +/- 0.19 100.000% *100.0000% (0.57 7.21 54.83) = 100.000% kept Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2769 (6.99, 1.34, 41.55 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 2.59, residual support = 18.4: QE PHE 72 - HB2 LEU 63 3.22 +/- 0.61 99.981% * 99.3337% (0.99 2.59 18.41) = 100.000% kept HN ALA 47 - HB2 LEU 63 15.28 +/- 0.48 0.015% * 0.3476% (0.45 0.02 0.02) = 0.000% HD22 ASN 28 - HB2 LEU 63 18.23 +/- 0.53 0.005% * 0.3187% (0.41 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.03 A, kept. Peak 2770 (7.59, 1.34, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.91, residual support = 242.5: O HN LEU 63 - HB2 LEU 63 2.19 +/- 0.10 99.992% * 99.1088% (1.00 7.91 242.47) = 100.000% kept HN ILE 56 - HB2 LEU 63 11.82 +/- 0.81 0.004% * 0.2490% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 LEU 63 12.98 +/- 0.75 0.002% * 0.1824% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 LEU 63 16.12 +/- 0.69 0.001% * 0.0775% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HB2 LEU 63 19.32 +/- 0.38 0.000% * 0.1824% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LEU 63 19.28 +/- 0.53 0.000% * 0.1223% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LEU 63 22.83 +/- 1.21 0.000% * 0.0775% (0.31 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2771 (7.84, 1.34, 41.55 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 4.54, residual support = 42.5: HN ASP- 62 - HB2 LEU 63 4.37 +/- 0.09 99.778% * 98.5490% (0.76 4.54 42.49) = 99.999% kept HN PHE 55 - HB2 LEU 63 13.87 +/- 0.86 0.105% * 0.5094% (0.90 0.02 0.02) = 0.001% HN LEU 31 - HB2 LEU 63 16.30 +/- 0.56 0.039% * 0.4745% (0.84 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 LEU 63 14.92 +/- 0.76 0.067% * 0.2335% (0.41 0.02 0.02) = 0.000% HN ALA 88 - HB2 LEU 63 19.95 +/- 0.38 0.011% * 0.2335% (0.41 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.29 A, kept. Peak 2772 (6.48, 0.88, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 6.8, residual support = 54.8: HN ALA 64 - HB3 LEU 63 3.46 +/- 0.33 100.000% *100.0000% (0.57 6.80 54.83) = 100.000% kept Distance limit 3.96 A violated in 0 structures by 0.04 A, kept. Peak 2773 (6.72, 0.88, 41.55 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.04, residual support = 18.4: T HZ PHE 72 - HB3 LEU 63 2.84 +/- 0.97 99.984% * 99.9822% (0.87 10.00 3.04 18.41) = 100.000% kept HZ2 TRP 27 - HB3 LEU 63 14.63 +/- 0.86 0.016% * 0.0178% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.08 A, kept. Peak 2774 (7.59, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.58, residual support = 242.5: O HN LEU 63 - HB3 LEU 63 3.43 +/- 0.11 99.929% * 99.0703% (1.00 7.58 242.47) = 100.000% kept HN ILE 56 - HB3 LEU 63 13.41 +/- 0.84 0.030% * 0.2598% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 LEU 63 13.95 +/- 0.83 0.023% * 0.1903% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 LEU 63 15.96 +/- 0.87 0.011% * 0.0809% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HB3 LEU 63 19.84 +/- 0.57 0.003% * 0.1903% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 LEU 63 19.24 +/- 0.82 0.003% * 0.1276% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LEU 63 22.07 +/- 1.42 0.002% * 0.0809% (0.31 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2775 (7.60, 1.06, 26.21 ppm): 7 chemical-shift based assignments, quality = 0.764, support = 7.52, residual support = 242.5: HN LEU 63 - HG LEU 63 2.96 +/- 0.52 98.015% * 98.9362% (0.76 7.52 242.47) = 99.999% kept QE PHE 60 - HG LEU 63 7.05 +/- 0.84 1.922% * 0.0682% (0.20 0.02 11.41) = 0.001% HN ILE 56 - HG LEU 63 12.06 +/- 0.66 0.029% * 0.2228% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - HG LEU 63 12.40 +/- 0.71 0.025% * 0.0958% (0.28 0.02 0.02) = 0.000% HZ2 TRP 87 - HG LEU 63 17.10 +/- 0.83 0.005% * 0.2633% (0.76 0.02 0.02) = 0.000% HD21 ASN 28 - HG LEU 63 20.72 +/- 0.90 0.002% * 0.3180% (0.92 0.02 0.02) = 0.000% HN ALA 84 - HG LEU 63 20.49 +/- 0.59 0.002% * 0.0958% (0.28 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.08 A, kept. Peak 2776 (3.94, 0.58, 26.34 ppm): 30 chemical-shift based assignments, quality = 0.135, support = 3.17, residual support = 11.4: T HA PHE 60 - QD1 LEU 63 2.44 +/- 0.51 97.962% * 73.0874% (0.14 10.00 3.18 11.41) = 99.723% kept HA ALA 120 - QD1 LEU 63 6.73 +/- 0.55 1.099% * 17.8267% (0.95 1.00 0.70 0.02) = 0.273% HA LYS+ 65 - QD1 LEU 63 8.42 +/- 0.39 0.176% * 0.3057% (0.57 1.00 0.02 1.45) = 0.001% HA LYS+ 121 - QD1 LEU 63 8.43 +/- 0.31 0.108% * 0.4985% (0.92 1.00 0.02 0.02) = 0.001% QB SER 117 - QD1 LEU 63 8.02 +/- 0.38 0.128% * 0.3276% (0.61 1.00 0.02 0.02) = 0.001% T HA PHE 60 - QD1 LEU 73 9.77 +/- 0.50 0.048% * 0.7309% (0.14 10.00 0.02 0.89) = 0.000% HA LYS+ 121 - QD1 LEU 104 7.44 +/- 0.61 0.256% * 0.1220% (0.23 1.00 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 63 9.96 +/- 0.86 0.030% * 0.5212% (0.97 1.00 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 73 10.96 +/- 0.71 0.023% * 0.5212% (0.97 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 63 11.36 +/- 0.71 0.027% * 0.3494% (0.65 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 73 11.51 +/- 0.74 0.017% * 0.3494% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 104 9.96 +/- 0.58 0.039% * 0.1250% (0.23 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 73 12.38 +/- 0.60 0.011% * 0.3494% (0.65 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 73 12.44 +/- 0.40 0.010% * 0.3057% (0.57 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 73 13.74 +/- 0.68 0.006% * 0.5388% (1.00 1.00 0.02 0.02) = 0.000% T HA PHE 60 - QD1 LEU 104 11.63 +/- 0.72 0.014% * 0.1789% (0.03 10.00 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 104 10.45 +/- 0.58 0.024% * 0.0802% (0.15 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 63 15.85 +/- 0.56 0.002% * 0.5388% (1.00 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 63 15.57 +/- 0.65 0.002% * 0.4685% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 73 16.82 +/- 0.81 0.002% * 0.5109% (0.95 1.00 0.02 0.02) = 0.000% HA LYS+ 121 - QD1 LEU 73 17.22 +/- 0.67 0.002% * 0.4985% (0.92 1.00 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 73 16.50 +/- 0.59 0.002% * 0.3276% (0.61 1.00 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 104 14.20 +/- 0.72 0.004% * 0.1276% (0.24 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 63 16.36 +/- 0.84 0.002% * 0.3494% (0.65 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 73 18.50 +/- 0.54 0.001% * 0.4685% (0.87 1.00 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 104 15.14 +/- 0.94 0.003% * 0.0748% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 104 16.18 +/- 1.41 0.002% * 0.0855% (0.16 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 104 17.06 +/- 0.59 0.001% * 0.0855% (0.16 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 104 21.81 +/- 0.71 0.000% * 0.1319% (0.24 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 104 24.01 +/- 0.78 0.000% * 0.1147% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.02 A, kept. Peak 2777 (6.37, 0.58, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 2.76, residual support = 16.0: T HZ3 TRP 27 - QD1 LEU 73 2.20 +/- 0.44 99.797% * 98.4449% (0.49 10.00 2.76 16.02) = 100.000% kept HZ PHE 45 - QD1 LEU 73 6.90 +/- 0.88 0.155% * 0.1469% (0.73 1.00 0.02 0.02) = 0.000% T HZ3 TRP 27 - QD1 LEU 63 10.07 +/- 0.89 0.019% * 0.9844% (0.49 10.00 0.02 0.02) = 0.000% T HZ3 TRP 27 - QD1 LEU 104 11.17 +/- 0.81 0.015% * 0.2410% (0.12 10.00 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 63 11.41 +/- 0.96 0.009% * 0.1469% (0.73 1.00 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 104 13.42 +/- 0.67 0.004% * 0.0359% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2778 (7.28, 0.58, 26.34 ppm): 15 chemical-shift based assignments, quality = 0.731, support = 1.09, residual support = 7.11: QD PHE 60 - QD1 LEU 63 3.65 +/- 0.71 15.883% * 48.9822% (0.87 1.55 11.41) = 59.270% kept QE PHE 59 - QD1 LEU 63 2.61 +/- 0.88 81.344% * 5.9241% (0.49 0.33 0.34) = 36.713% kept HN LYS+ 66 - QD1 LEU 63 6.26 +/- 0.50 1.252% * 41.8574% (0.95 1.21 5.59) = 3.993% kept HN PHE 59 - QD1 LEU 63 5.37 +/- 0.39 1.192% * 0.1277% (0.18 0.02 0.34) = 0.012% QD PHE 60 - QD1 LEU 73 7.09 +/- 0.41 0.213% * 0.6326% (0.87 0.02 0.89) = 0.010% QE PHE 59 - QD1 LEU 73 10.16 +/- 1.68 0.022% * 0.3550% (0.49 0.02 0.02) = 0.001% HN LYS+ 66 - QD1 LEU 73 12.52 +/- 0.29 0.007% * 0.6899% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 73 11.52 +/- 0.60 0.012% * 0.3837% (0.53 0.02 0.02) = 0.000% QE PHE 59 - QD1 LEU 104 9.02 +/- 0.87 0.044% * 0.0869% (0.12 0.02 0.02) = 0.000% QD PHE 60 - QD1 LEU 104 10.88 +/- 0.83 0.018% * 0.1549% (0.21 0.02 0.02) = 0.000% HN LYS+ 66 - QD1 LEU 104 12.94 +/- 0.71 0.005% * 0.1689% (0.23 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 73 13.61 +/- 0.47 0.004% * 0.1277% (0.18 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 63 17.97 +/- 0.79 0.001% * 0.3837% (0.53 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 104 14.84 +/- 0.54 0.002% * 0.0313% (0.04 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 104 20.86 +/- 0.71 0.000% * 0.0939% (0.13 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.02 A, kept. Peak 2779 (7.60, 0.58, 26.34 ppm): 21 chemical-shift based assignments, quality = 0.754, support = 6.48, residual support = 238.3: HN LEU 63 - QD1 LEU 63 3.46 +/- 0.33 71.410% * 91.3939% (0.76 6.57 242.47) = 98.182% kept QE PHE 60 - QD1 LEU 63 4.73 +/- 1.04 20.593% * 5.8069% (0.20 1.61 11.41) = 1.799% kept HD21 ASN 28 - QD1 LEU 73 6.80 +/- 0.32 1.384% * 0.3362% (0.92 0.02 0.13) = 0.007% HZ2 TRP 87 - QD1 LEU 73 7.00 +/- 0.68 1.412% * 0.2783% (0.76 0.02 0.02) = 0.006% QE PHE 60 - QD1 LEU 73 5.68 +/- 0.63 4.281% * 0.0721% (0.20 0.02 0.89) = 0.005% HN ILE 56 - QD1 LEU 63 9.51 +/- 0.62 0.183% * 0.2356% (0.65 0.02 0.02) = 0.001% HN LYS+ 111 - QD1 LEU 63 9.33 +/- 0.74 0.222% * 0.1013% (0.28 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 73 11.66 +/- 0.42 0.053% * 0.2783% (0.76 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 73 10.20 +/- 0.61 0.126% * 0.1013% (0.28 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 63 12.67 +/- 1.02 0.037% * 0.2783% (0.76 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 104 11.78 +/- 0.78 0.057% * 0.0681% (0.19 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 63 15.87 +/- 0.97 0.009% * 0.3362% (0.92 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 104 12.35 +/- 0.63 0.039% * 0.0681% (0.19 0.02 0.02) = 0.000% QE PHE 60 - QD1 LEU 104 10.40 +/- 1.54 0.139% * 0.0176% (0.05 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 73 15.39 +/- 0.69 0.010% * 0.2356% (0.65 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 63 15.48 +/- 0.88 0.010% * 0.1013% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 104 15.76 +/- 0.75 0.009% * 0.0823% (0.23 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 73 16.38 +/- 0.59 0.007% * 0.1013% (0.28 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 104 15.16 +/- 0.45 0.011% * 0.0248% (0.07 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 104 18.14 +/- 0.71 0.004% * 0.0577% (0.16 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 104 17.46 +/- 0.70 0.005% * 0.0248% (0.07 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.03 A, kept. Peak 2782 (6.47, 2.84, 53.98 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.23, residual support = 19.6: O HN ALA 64 - HA ALA 64 2.83 +/- 0.03 100.000% *100.0000% (0.97 4.23 19.64) = 100.000% kept Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2783 (6.70, 2.84, 53.98 ppm): 3 chemical-shift based assignments, quality = 0.825, support = 2.93, residual support = 42.2: T QD PHE 72 - HA ALA 64 2.44 +/- 0.55 79.948% * 60.4788% (0.87 10.00 2.96 42.25) = 85.935% kept T HZ PHE 72 - HA ALA 64 3.65 +/- 0.48 20.048% * 39.4733% (0.57 10.00 2.81 42.25) = 14.065% kept QE PHE 45 - HA ALA 64 13.39 +/- 0.42 0.004% * 0.0479% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2785 (7.34, 2.84, 53.98 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 0.976, residual support = 3.92: HN LEU 67 - HA ALA 64 3.12 +/- 0.24 99.821% * 91.1993% (0.87 0.98 3.92) = 99.996% kept QE PHE 95 - HA ALA 64 9.78 +/- 0.72 0.141% * 2.1113% (0.98 0.02 0.02) = 0.003% HE3 TRP 27 - HA ALA 64 13.12 +/- 0.38 0.021% * 1.2195% (0.57 0.02 0.02) = 0.000% QD PHE 55 - HA ALA 64 16.01 +/- 0.86 0.006% * 1.3934% (0.65 0.02 0.02) = 0.000% HN THR 23 - HA ALA 64 17.62 +/- 0.41 0.003% * 2.1349% (0.99 0.02 0.02) = 0.000% HD2 HIS 22 - HA ALA 64 15.97 +/- 0.66 0.006% * 0.8084% (0.38 0.02 0.02) = 0.000% HD1 TRP 49 - HA ALA 64 22.39 +/- 0.71 0.001% * 1.1332% (0.53 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2786 (0.76, 0.40, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 2.31, residual support = 8.61: QG2 VAL 18 - QB ALA 64 2.37 +/- 0.57 95.162% * 95.6378% (0.84 2.31 8.61) = 99.979% kept QD1 ILE 19 - QB ALA 64 5.89 +/- 1.29 3.459% * 0.3722% (0.38 0.02 0.02) = 0.014% QD2 LEU 73 - QB ALA 64 5.41 +/- 0.37 1.132% * 0.3722% (0.38 0.02 0.29) = 0.005% QG1 VAL 43 - QB ALA 64 8.35 +/- 0.36 0.100% * 0.9721% (0.98 0.02 0.02) = 0.001% QG1 VAL 41 - QB ALA 64 9.61 +/- 0.38 0.039% * 0.9829% (0.99 0.02 0.02) = 0.000% QG2 THR 46 - QB ALA 64 9.35 +/- 0.54 0.049% * 0.7201% (0.73 0.02 0.02) = 0.000% QD1 ILE 56 - QB ALA 64 9.44 +/- 0.57 0.044% * 0.1737% (0.18 0.02 0.02) = 0.000% HG LEU 31 - QB ALA 64 12.38 +/- 0.63 0.008% * 0.5218% (0.53 0.02 0.02) = 0.000% QD2 LEU 104 - QB ALA 64 12.52 +/- 0.74 0.008% * 0.2473% (0.25 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.07 A, kept. Peak 2787 (1.44, 0.40, 18.57 ppm): 13 chemical-shift based assignments, quality = 0.927, support = 1.18, residual support = 5.71: QB ALA 61 - QB ALA 64 4.24 +/- 0.17 55.586% * 17.3603% (0.92 1.10 7.05) = 56.413% kept HB3 LEU 67 - QB ALA 64 5.26 +/- 0.86 21.619% * 21.4015% (0.99 1.27 3.92) = 27.048% kept QG LYS+ 66 - QB ALA 64 6.09 +/- 0.52 7.174% * 20.1604% (0.98 1.21 6.91) = 8.455% kept HG LEU 73 - QB ALA 64 6.97 +/- 0.23 2.788% * 27.2275% (0.87 1.84 0.29) = 4.438% kept HG LEU 67 - QB ALA 64 6.26 +/- 0.96 8.416% * 3.7897% (0.28 0.80 3.92) = 1.865% kept HG12 ILE 19 - QB ALA 64 6.96 +/- 0.62 3.406% * 8.8999% (0.65 0.81 0.02) = 1.772% kept HG LEU 40 - QB ALA 64 9.53 +/- 0.86 0.517% * 0.1278% (0.38 0.02 0.02) = 0.004% HB3 LEU 115 - QB ALA 64 10.87 +/- 1.07 0.232% * 0.1278% (0.38 0.02 0.02) = 0.002% QB ALA 110 - QB ALA 64 11.94 +/- 0.60 0.115% * 0.2472% (0.73 0.02 0.02) = 0.002% HG LEU 80 - QB ALA 64 14.33 +/- 0.85 0.039% * 0.2602% (0.76 0.02 0.02) = 0.001% HD3 LYS+ 121 - QB ALA 64 13.55 +/- 1.50 0.065% * 0.0525% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - QB ALA 64 17.72 +/- 1.13 0.012% * 0.2602% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 64 15.07 +/- 0.85 0.029% * 0.0849% (0.25 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.14 A, kept. Peak 2788 (1.44, 2.84, 53.98 ppm): 13 chemical-shift based assignments, quality = 0.935, support = 1.83, residual support = 4.14: HB3 LEU 67 - HA ALA 64 4.05 +/- 0.80 66.739% * 40.5821% (0.99 1.88 3.92) = 84.940% kept HG LEU 67 - HA ALA 64 5.39 +/- 0.94 21.984% * 11.1208% (0.28 1.83 3.92) = 7.667% kept QG LYS+ 66 - HA ALA 64 6.35 +/- 0.43 5.632% * 32.7831% (0.98 1.53 6.91) = 5.791% kept QB ALA 61 - HA ALA 64 6.72 +/- 0.12 3.786% * 13.3641% (0.92 0.66 7.05) = 1.587% kept HG LEU 73 - HA ALA 64 9.02 +/- 0.29 0.642% * 0.3788% (0.87 0.02 0.29) = 0.008% HG12 ILE 19 - HA ALA 64 9.56 +/- 0.81 0.529% * 0.2825% (0.65 0.02 0.02) = 0.005% HG LEU 40 - HA ALA 64 9.77 +/- 0.96 0.519% * 0.1639% (0.38 0.02 0.02) = 0.003% HB3 LEU 115 - HA ALA 64 13.28 +/- 1.27 0.075% * 0.1639% (0.38 0.02 0.02) = 0.000% QB ALA 110 - HA ALA 64 15.22 +/- 0.72 0.029% * 0.3171% (0.73 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 64 18.50 +/- 1.04 0.009% * 0.3337% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 64 14.82 +/- 2.00 0.043% * 0.0674% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 64 19.99 +/- 1.43 0.006% * 0.3337% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 64 19.30 +/- 1.03 0.007% * 0.1089% (0.25 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.06 A, kept. Peak 2789 (2.28, 0.40, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 2.74, residual support = 42.2: T HB3 PHE 72 - QB ALA 64 2.67 +/- 0.43 98.207% * 99.3598% (0.76 10.00 2.74 42.25) = 99.998% kept HB2 ASP- 44 - QB ALA 64 6.44 +/- 0.38 0.846% * 0.1128% (0.87 1.00 0.02 0.02) = 0.001% QG GLU- 15 - QB ALA 64 6.73 +/- 0.87 0.630% * 0.1230% (0.95 1.00 0.02 0.02) = 0.001% QG GLU- 14 - QB ALA 64 8.78 +/- 0.84 0.145% * 0.1086% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QB ALA 64 8.33 +/- 0.58 0.158% * 0.0443% (0.34 1.00 0.02 0.02) = 0.000% QB MET 11 - QB ALA 64 14.67 +/- 1.29 0.006% * 0.1166% (0.90 1.00 0.02 0.02) = 0.000% QG GLN 90 - QB ALA 64 16.18 +/- 0.54 0.003% * 0.0893% (0.69 1.00 0.02 0.02) = 0.000% HG2 MET 92 - QB ALA 64 16.95 +/- 0.94 0.003% * 0.0228% (0.18 1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - QB ALA 64 16.55 +/- 1.12 0.002% * 0.0228% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.02 A, kept. Peak 2790 (3.74, 0.40, 18.57 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 2.46, residual support = 7.05: T HA ALA 61 - QB ALA 64 3.00 +/- 0.25 98.941% * 99.8142% (1.00 10.00 2.46 7.05) = 99.999% kept HD2 PRO 68 - QB ALA 64 6.95 +/- 0.53 0.891% * 0.0923% (0.92 1.00 0.02 0.02) = 0.001% HD3 PRO 58 - QB ALA 64 9.32 +/- 0.35 0.117% * 0.0487% (0.49 1.00 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 64 10.97 +/- 0.31 0.044% * 0.0249% (0.25 1.00 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 64 14.81 +/- 0.37 0.008% * 0.0198% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 2791 (3.99, 0.40, 18.57 ppm): 10 chemical-shift based assignments, quality = 0.897, support = 1.84, residual support = 8.61: HA VAL 18 - QB ALA 64 3.14 +/- 0.34 98.933% * 92.8642% (0.90 1.84 8.61) = 99.994% kept HA VAL 70 - QB ALA 64 7.17 +/- 0.56 0.951% * 0.4639% (0.41 0.02 0.02) = 0.005% HA GLN 116 - QB ALA 64 11.18 +/- 0.48 0.060% * 0.4639% (0.41 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 64 13.53 +/- 0.56 0.018% * 0.8193% (0.73 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 64 15.02 +/- 0.34 0.009% * 0.9787% (0.87 0.02 0.02) = 0.000% HA SER 48 - QB ALA 64 15.46 +/- 0.71 0.008% * 1.0674% (0.95 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 64 15.21 +/- 0.44 0.009% * 0.8193% (0.73 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 64 15.38 +/- 0.56 0.008% * 0.5936% (0.53 0.02 0.02) = 0.000% HB2 SER 82 - QB ALA 64 19.38 +/- 0.68 0.002% * 1.0674% (0.95 0.02 0.02) = 0.000% HA ALA 88 - QB ALA 64 19.26 +/- 0.45 0.002% * 0.8623% (0.76 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.01 A, kept. Peak 2792 (4.44, 0.40, 18.57 ppm): 7 chemical-shift based assignments, quality = 0.487, support = 1.22, residual support = 2.45: T HA GLN 17 - QB ALA 64 2.85 +/- 0.38 99.687% * 94.1676% (0.49 10.00 1.22 2.45) = 99.991% kept T HA VAL 42 - QB ALA 64 8.25 +/- 0.50 0.247% * 3.1018% (0.98 10.00 0.02 0.02) = 0.008% T HA PHE 55 - QB ALA 64 13.06 +/- 1.09 0.016% * 2.1737% (0.69 10.00 0.02 0.02) = 0.000% HA THR 46 - QB ALA 64 11.88 +/- 0.53 0.026% * 0.1301% (0.41 1.00 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 64 13.16 +/- 0.69 0.014% * 0.1188% (0.38 1.00 0.02 0.02) = 0.000% HA SER 37 - QB ALA 64 14.44 +/- 0.69 0.007% * 0.1540% (0.49 1.00 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 64 17.25 +/- 0.91 0.003% * 0.1540% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2793 (8.27, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 2.25, residual support = 8.61: HN VAL 18 - QB ALA 64 3.24 +/- 0.35 99.945% * 99.5979% (1.00 2.25 8.61) = 100.000% kept HN SER 13 - QB ALA 64 12.57 +/- 0.80 0.041% * 0.2467% (0.28 0.02 0.02) = 0.000% HN GLU- 29 - QB ALA 64 14.42 +/- 0.28 0.015% * 0.1554% (0.18 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Peak 2795 (6.70, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 4.86, residual support = 42.2: T QD PHE 72 - QB ALA 64 2.33 +/- 0.30 97.900% * 99.8558% (0.87 10.00 4.86 42.25) = 99.999% kept HZ PHE 72 - QB ALA 64 4.65 +/- 0.39 2.086% * 0.0652% (0.57 1.00 0.02 42.25) = 0.001% QE PHE 45 - QB ALA 64 10.57 +/- 0.34 0.014% * 0.0791% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2796 (6.48, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 4.23, residual support = 19.6: O HN ALA 64 - QB ALA 64 2.07 +/- 0.09 100.000% *100.0000% (0.57 4.23 19.64) = 100.000% kept Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 2797 (6.92, 3.96, 58.29 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 6.08, residual support = 158.8: O HN LYS+ 65 - HA LYS+ 65 2.82 +/- 0.05 99.996% * 99.9629% (0.71 6.08 158.81) = 100.000% kept HN LYS+ 65 - HA LYS+ 121 15.56 +/- 0.50 0.004% * 0.0371% (0.08 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2798 (8.65, 3.96, 58.29 ppm): 6 chemical-shift based assignments, quality = 0.844, support = 0.0199, residual support = 0.0199: HN GLY 16 - HA LYS+ 65 6.93 +/- 0.62 72.263% * 34.8898% (0.87 0.02 0.02) = 96.343% kept HN SER 117 - HA LYS+ 121 8.22 +/- 0.44 27.294% * 3.1809% (0.08 0.02 0.02) = 3.318% kept HN SER 117 - HA LYS+ 65 17.86 +/- 0.55 0.274% * 28.1870% (0.71 0.02 0.02) = 0.295% HN SER 82 - HA LYS+ 65 27.00 +/- 0.55 0.022% * 26.7825% (0.67 0.02 0.02) = 0.022% HN GLY 16 - HA LYS+ 121 20.29 +/- 1.01 0.132% * 3.9373% (0.10 0.02 0.02) = 0.020% HN SER 82 - HA LYS+ 121 28.86 +/- 0.57 0.015% * 3.0224% (0.08 0.02 0.02) = 0.002% Distance limit 3.34 A violated in 20 structures by 3.21 A, eliminated. Peak unassigned. Peak 2799 (6.93, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 4.73, residual support = 27.8: HN LYS+ 65 - QB ALA 64 2.68 +/- 0.23 100.000% *100.0000% (0.31 4.73 27.75) = 100.000% kept Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2800 (6.97, 2.84, 53.98 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 4.06, residual support = 42.2: QE PHE 72 - HA ALA 64 2.42 +/- 0.35 99.999% * 99.3438% (0.65 4.06 42.25) = 100.000% kept HD22 ASN 28 - HA ALA 64 17.69 +/- 0.36 0.001% * 0.6562% (0.87 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2801 (4.21, 1.80, 33.13 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 1.74, residual support = 3.75: HA ASP- 62 - QB LYS+ 65 2.29 +/- 0.37 99.998% * 97.7723% (0.80 1.74 3.75) = 100.000% kept HA SER 117 - QB LYS+ 65 14.90 +/- 0.63 0.002% * 0.3119% (0.22 0.02 0.02) = 0.000% HB THR 26 - QB LYS+ 65 20.14 +/- 0.47 0.000% * 0.7932% (0.57 0.02 0.02) = 0.000% HA SER 82 - QB LYS+ 65 25.76 +/- 0.41 0.000% * 0.9064% (0.65 0.02 0.02) = 0.000% HA GLU- 25 - QB LYS+ 65 23.35 +/- 0.45 0.000% * 0.2162% (0.15 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2802 (6.92, 1.80, 33.13 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 6.68, residual support = 158.8: O HN LYS+ 65 - QB LYS+ 65 2.25 +/- 0.13 100.000% *100.0000% (0.76 6.68 158.81) = 100.000% kept Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 2803 (7.29, 1.80, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.86, residual support = 26.9: HN LYS+ 66 - QB LYS+ 65 3.07 +/- 0.10 99.457% * 98.6889% (0.53 5.86 26.93) = 99.997% kept QD PHE 60 - QB LYS+ 65 7.72 +/- 0.38 0.425% * 0.6183% (0.97 0.02 0.02) = 0.003% QE PHE 59 - QB LYS+ 65 9.47 +/- 0.38 0.118% * 0.0867% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 65 23.78 +/- 0.41 0.000% * 0.6061% (0.95 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.12 A, kept. Peak 2804 (6.93, 1.50, 25.13 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 5.42, residual support = 158.8: HN LYS+ 65 - HG2 LYS+ 65 2.83 +/- 0.45 100.000% *100.0000% (0.31 5.42 158.81) = 100.000% kept Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Peak 2805 (3.97, 1.38, 25.13 ppm): 44 chemical-shift based assignments, quality = 0.867, support = 5.27, residual support = 158.8: O T HA LYS+ 65 - HG3 LYS+ 65 2.73 +/- 0.66 97.995% * 93.4743% (0.87 10.00 5.27 158.81) = 99.991% kept T HA GLN 32 - HG3 LYS+ 33 6.22 +/- 0.89 1.122% * 0.6392% (0.59 10.00 0.02 12.68) = 0.008% HA2 GLY 16 - HG3 LYS+ 65 7.13 +/- 1.45 0.606% * 0.0863% (0.80 1.00 0.02 0.02) = 0.001% T HA GLN 32 - HG3 LYS+ 102 14.10 +/- 1.66 0.014% * 0.6024% (0.56 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 33 16.88 +/- 1.08 0.005% * 0.8072% (0.75 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 106 12.01 +/- 0.54 0.030% * 0.0612% (0.06 10.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 33 13.81 +/- 1.41 0.023% * 0.0745% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 12.14 +/- 0.82 0.032% * 0.0293% (0.27 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 106 9.80 +/- 0.42 0.106% * 0.0079% (0.07 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 102 16.52 +/- 1.49 0.005% * 0.1187% (0.11 10.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 19.69 +/- 0.50 0.002% * 0.3923% (0.36 10.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 18.85 +/- 0.52 0.002% * 0.3107% (0.29 10.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 65 14.61 +/- 0.75 0.010% * 0.0483% (0.45 1.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 106 21.06 +/- 0.74 0.001% * 0.3923% (0.36 10.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 106 14.16 +/- 0.60 0.012% * 0.0362% (0.34 1.00 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 23.11 +/- 1.08 0.001% * 0.7402% (0.69 10.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 65 18.37 +/- 0.77 0.002% * 0.1458% (0.14 10.00 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 102 25.03 +/- 1.61 0.000% * 0.7607% (0.71 10.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 106 14.40 +/- 0.37 0.010% * 0.0203% (0.19 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 19.94 +/- 1.36 0.002% * 0.0935% (0.87 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 102 17.96 +/- 0.84 0.002% * 0.0702% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 18.21 +/- 1.21 0.002% * 0.0567% (0.53 1.00 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 33 22.25 +/- 1.52 0.001% * 0.1259% (0.12 10.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 20.56 +/- 1.39 0.001% * 0.0443% (0.41 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 33 20.96 +/- 1.27 0.001% * 0.0745% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 102 19.96 +/- 1.45 0.002% * 0.0393% (0.36 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 65 20.47 +/- 1.24 0.001% * 0.0269% (0.25 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 65 19.41 +/- 0.88 0.002% * 0.0189% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 33 22.33 +/- 1.76 0.001% * 0.0417% (0.39 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 102 18.74 +/- 1.28 0.002% * 0.0154% (0.14 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 102 25.34 +/- 2.37 0.000% * 0.0702% (0.65 1.00 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 65 25.64 +/- 0.86 0.000% * 0.0863% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 24.07 +/- 1.06 0.000% * 0.0602% (0.56 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 106 23.29 +/- 1.17 0.001% * 0.0362% (0.34 1.00 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 27.52 +/- 0.90 0.000% * 0.0697% (0.65 1.00 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 33 21.04 +/- 0.72 0.001% * 0.0163% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 28.09 +/- 0.76 0.000% * 0.0807% (0.75 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 22.58 +/- 0.40 0.001% * 0.0186% (0.17 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 106 20.90 +/- 0.56 0.001% * 0.0113% (0.10 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 29.16 +/- 1.38 0.000% * 0.0761% (0.71 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 25.74 +/- 1.29 0.000% * 0.0383% (0.36 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 33 24.28 +/- 1.33 0.000% * 0.0232% (0.22 1.00 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 102 27.64 +/- 1.10 0.000% * 0.0219% (0.20 1.00 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 30.15 +/- 1.14 0.000% * 0.0361% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.05 A, kept. Peak 2806 (7.81, 1.38, 25.13 ppm): 12 chemical-shift based assignments, quality = 0.336, support = 2.73, residual support = 20.2: HN ASP- 105 - HG3 LYS+ 106 3.98 +/- 0.12 98.338% * 91.2870% (0.34 2.73 20.24) = 99.979% kept HN ASP- 105 - HG3 LYS+ 102 9.33 +/- 1.43 1.352% * 1.2977% (0.65 0.02 0.02) = 0.020% HN ALA 88 - HG3 LYS+ 106 11.14 +/- 0.71 0.228% * 0.4732% (0.24 0.02 0.02) = 0.001% HN ASP- 105 - HG3 LYS+ 33 17.28 +/- 0.65 0.015% * 1.3771% (0.69 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 102 16.50 +/- 1.08 0.021% * 0.9175% (0.46 0.02 0.02) = 0.000% HN ASP- 105 - HG3 LYS+ 65 19.59 +/- 0.83 0.007% * 1.5947% (0.80 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 65 16.51 +/- 1.55 0.024% * 0.3073% (0.15 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 33 21.98 +/- 1.06 0.004% * 0.9736% (0.49 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 65 26.39 +/- 0.88 0.001% * 1.1275% (0.57 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 106 18.94 +/- 0.63 0.009% * 0.1290% (0.06 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 33 27.85 +/- 0.86 0.001% * 0.2653% (0.13 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 102 28.68 +/- 1.40 0.001% * 0.2501% (0.13 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.03 A, kept. Peak 2807 (7.29, 4.07, 57.65 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.05, residual support = 112.3: O HN LYS+ 66 - HA LYS+ 66 2.91 +/- 0.02 99.922% * 98.4830% (0.53 5.05 112.35) = 100.000% kept QD PHE 60 - HA LYS+ 66 10.59 +/- 0.23 0.043% * 0.7154% (0.97 0.02 0.02) = 0.000% QE PHE 59 - HA LYS+ 66 11.12 +/- 0.61 0.034% * 0.1003% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - HA LYS+ 66 28.89 +/- 0.43 0.000% * 0.7012% (0.95 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 2808 (7.29, 1.82, 33.88 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.0, residual support = 112.3: O HN LYS+ 66 - QB LYS+ 66 2.35 +/- 0.13 99.884% * 98.4673% (0.53 5.00 112.35) = 100.000% kept QD PHE 60 - QB LYS+ 66 8.36 +/- 0.35 0.050% * 0.7228% (0.97 0.02 0.02) = 0.000% QE PHE 59 - QB LYS+ 66 8.12 +/- 0.61 0.065% * 0.1014% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 66 24.77 +/- 0.54 0.000% * 0.7085% (0.95 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2809 (7.29, 1.44, 25.66 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 4.55, residual support = 112.3: HN LYS+ 66 - QG LYS+ 66 2.93 +/- 0.55 88.228% * 98.1611% (0.53 4.55 112.35) = 99.994% kept HN LYS+ 66 - HG LEU 67 5.48 +/- 1.27 11.122% * 0.0332% (0.04 0.02 10.60) = 0.004% QD PHE 60 - QG LYS+ 66 8.89 +/- 0.68 0.126% * 0.7907% (0.97 0.02 0.02) = 0.001% QE PHE 59 - QG LYS+ 66 8.48 +/- 0.93 0.325% * 0.1109% (0.14 0.02 0.02) = 0.000% QD PHE 60 - HG LEU 67 9.67 +/- 0.64 0.092% * 0.0609% (0.07 0.02 0.02) = 0.000% QE PHE 59 - HG LEU 67 10.18 +/- 1.83 0.107% * 0.0085% (0.01 0.02 0.02) = 0.000% HN LYS+ 81 - QG LYS+ 66 25.39 +/- 0.74 0.000% * 0.7750% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HG LEU 67 26.49 +/- 0.84 0.000% * 0.0597% (0.07 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.03 A, kept. Peak 2810 (7.29, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 4.76, residual support = 112.3: HN LYS+ 66 - QD LYS+ 66 3.87 +/- 0.62 93.779% * 98.1446% (0.53 4.76 112.35) = 99.996% kept QD PHE 60 - QD LYS+ 66 10.03 +/- 0.84 0.334% * 0.7567% (0.97 0.02 0.02) = 0.003% QE PHE 59 - HD2 LYS+ 121 6.71 +/- 0.56 5.154% * 0.0132% (0.02 0.02 0.02) = 0.001% QE PHE 59 - QD LYS+ 66 9.76 +/- 1.22 0.440% * 0.1061% (0.14 0.02 0.02) = 0.001% QD PHE 60 - HD2 LYS+ 121 11.54 +/- 1.50 0.217% * 0.0941% (0.12 0.02 0.02) = 0.000% HN LYS+ 66 - HD2 LYS+ 121 13.67 +/- 1.41 0.074% * 0.0513% (0.07 0.02 0.02) = 0.000% HN LYS+ 81 - QD LYS+ 66 26.66 +/- 0.99 0.001% * 0.7417% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HD2 LYS+ 121 26.28 +/- 0.94 0.001% * 0.0922% (0.12 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.03 A, kept. Peak 2811 (1.45, 1.98, 42.52 ppm): 13 chemical-shift based assignments, quality = 0.472, support = 3.02, residual support = 59.8: O T HB3 LEU 67 - HB2 LEU 67 1.75 +/- 0.00 90.114% * 75.3451% (0.47 10.00 2.95 59.79) = 96.936% kept O HG LEU 67 - HB2 LEU 67 2.61 +/- 0.26 9.810% * 21.8761% (0.53 1.00 5.17 59.79) = 3.064% kept T HG LEU 40 - HB2 LEU 67 8.54 +/- 2.16 0.016% * 0.9728% (0.61 10.00 0.02 0.02) = 0.000% QG LYS+ 66 - HB2 LEU 67 6.26 +/- 0.48 0.049% * 0.0973% (0.61 1.00 0.02 10.60) = 0.000% T HB3 LEU 115 - HB2 LEU 67 14.39 +/- 1.78 0.000% * 0.9728% (0.61 10.00 0.02 0.02) = 0.000% QB ALA 61 - HB2 LEU 67 9.05 +/- 0.68 0.005% * 0.0567% (0.35 1.00 0.02 0.02) = 0.000% HG LEU 73 - HB2 LEU 67 10.87 +/- 0.42 0.002% * 0.1124% (0.70 1.00 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 15.02 +/- 1.58 0.000% * 0.3238% (0.20 10.00 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 11.22 +/- 1.38 0.002% * 0.0324% (0.20 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 LEU 67 11.67 +/- 1.45 0.002% * 0.0259% (0.16 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 LEU 67 18.99 +/- 2.30 0.000% * 0.1162% (0.72 1.00 0.02 0.02) = 0.000% QB ALA 110 - HB2 LEU 67 16.81 +/- 1.23 0.000% * 0.0324% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 80 - HB2 LEU 67 20.67 +/- 0.98 0.000% * 0.0359% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 2812 (0.99, 1.98, 42.52 ppm): 7 chemical-shift based assignments, quality = 0.701, support = 3.31, residual support = 59.8: O T QD1 LEU 67 - HB2 LEU 67 2.42 +/- 0.41 99.423% * 98.6993% (0.70 10.00 3.31 59.79) = 99.998% kept T QD2 LEU 40 - HB2 LEU 67 8.11 +/- 1.74 0.133% * 1.0025% (0.71 10.00 0.02 0.02) = 0.001% QD2 LEU 71 - HB2 LEU 67 7.49 +/- 0.90 0.436% * 0.0316% (0.22 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 67 14.57 +/- 1.88 0.003% * 0.0917% (0.65 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 67 14.79 +/- 1.13 0.003% * 0.0819% (0.58 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LEU 67 16.63 +/- 0.79 0.001% * 0.0703% (0.50 1.00 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LEU 67 15.50 +/- 1.85 0.002% * 0.0228% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.06 A, kept. Peak 2813 (5.01, 0.92, 24.07 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 2.76, residual support = 59.8: HA LEU 67 - QD2 LEU 67 2.59 +/- 0.53 99.997% * 98.8214% (0.53 2.76 59.79) = 100.000% kept HA ASP- 76 - QD2 LEU 67 17.95 +/- 1.40 0.003% * 1.1786% (0.87 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 2 structures by 0.12 A, kept. Peak 2814 (1.47, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 3.32, residual support = 59.8: O HG LEU 67 - QD1 LEU 67 2.10 +/- 0.02 99.151% * 83.4933% (0.73 1.00 3.32 59.79) = 99.979% kept T HG LEU 40 - QD1 LEU 67 6.23 +/- 1.35 0.330% * 4.2036% (0.61 10.00 0.02 0.02) = 0.017% HB3 LEU 40 - QD1 LEU 67 5.66 +/- 0.95 0.411% * 0.6398% (0.92 1.00 0.02 0.02) = 0.003% QB ALA 120 - QD1 LEU 67 8.20 +/- 2.08 0.062% * 0.6931% (1.00 1.00 0.02 0.02) = 0.001% T HG LEU 115 - QD1 LEU 67 11.65 +/- 2.14 0.006% * 6.9305% (1.00 10.00 0.02 0.02) = 0.000% T HG LEU 73 - QD1 LEU 67 9.27 +/- 1.22 0.024% * 1.2137% (0.18 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD1 LEU 67 11.63 +/- 1.20 0.005% * 2.1391% (0.31 10.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD1 LEU 67 11.12 +/- 2.33 0.008% * 0.4204% (0.61 1.00 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 67 12.75 +/- 1.50 0.003% * 0.0938% (0.14 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 67 14.68 +/- 1.59 0.001% * 0.1728% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 0 structures by 0.00 A, kept. Peak 2815 (1.99, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.308, support = 3.31, residual support = 59.7: O T HB2 LEU 67 - QD1 LEU 67 2.42 +/- 0.41 97.880% * 75.9363% (0.31 10.00 3.31 59.79) = 99.785% kept HG2 PRO 68 - QD1 LEU 67 7.02 +/- 0.78 0.692% * 23.0038% (0.92 1.00 2.03 18.03) = 0.214% QB GLU- 15 - QD1 LEU 67 8.29 +/- 2.27 1.258% * 0.0684% (0.28 1.00 0.02 0.02) = 0.001% HB ILE 19 - QD1 LEU 67 10.21 +/- 1.91 0.085% * 0.2134% (0.87 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 LEU 67 9.95 +/- 1.57 0.060% * 0.0684% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 LEU 67 12.08 +/- 2.25 0.011% * 0.1690% (0.69 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QD1 LEU 67 12.80 +/- 2.06 0.006% * 0.1970% (0.80 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 LEU 67 12.87 +/- 1.53 0.006% * 0.1787% (0.73 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 LEU 67 15.95 +/- 2.22 0.002% * 0.0548% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 LEU 67 19.88 +/- 1.66 0.001% * 0.1103% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.01 A, kept. Peak 2816 (0.93, 1.46, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 2.32, residual support = 59.8: O QD2 LEU 67 - HG LEU 67 2.11 +/- 0.02 96.167% * 94.0715% (0.87 1.00 2.32 59.79) = 99.974% kept T QD1 LEU 40 - HG LEU 67 6.56 +/- 1.90 0.381% * 5.6672% (0.61 10.00 0.02 0.02) = 0.024% QD2 LEU 67 - QG LYS+ 66 5.30 +/- 1.45 2.790% * 0.0624% (0.07 1.00 0.02 10.60) = 0.002% QG2 ILE 119 - HG LEU 67 8.15 +/- 2.22 0.076% * 0.1442% (0.15 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - QG LYS+ 66 5.26 +/- 0.69 0.566% * 0.0111% (0.01 1.00 0.02 0.02) = 0.000% QD1 LEU 40 - QG LYS+ 66 8.80 +/- 0.58 0.020% * 0.0436% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 2817 (0.63, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.374, support = 0.02, residual support = 0.02: QD1 LEU 104 - QD1 LEU 67 7.55 +/- 1.64 91.959% * 12.0360% (0.22 0.02 0.02) = 75.803% kept QG2 ILE 89 - QD1 LEU 67 13.33 +/- 0.81 4.001% * 52.9912% (0.98 0.02 0.02) = 14.520% kept QG1 VAL 83 - QD1 LEU 67 14.24 +/- 0.82 4.040% * 34.9728% (0.65 0.02 0.02) = 9.677% kept Distance limit 3.05 A violated in 20 structures by 4.37 A, eliminated. Peak unassigned. Peak 2818 (6.71, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.938, support = 3.87, residual support = 35.5: T HZ PHE 72 - QD1 LEU 67 2.41 +/- 0.62 86.289% * 75.7718% (0.97 10.00 3.99 35.52) = 95.171% kept T QD PHE 72 - QD1 LEU 67 4.33 +/- 0.84 13.704% * 24.2087% (0.41 10.00 1.50 35.52) = 4.829% kept QE PHE 45 - QD1 LEU 67 12.09 +/- 0.63 0.007% * 0.0196% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2819 (7.00, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.15, residual support = 35.5: QE PHE 72 - QD1 LEU 67 2.73 +/- 0.45 99.829% * 99.2794% (0.80 4.15 35.52) = 100.000% kept QD PHE 95 - QD1 LEU 67 8.93 +/- 1.32 0.169% * 0.1845% (0.31 0.02 0.02) = 0.000% HN ALA 47 - QD1 LEU 67 17.07 +/- 0.91 0.002% * 0.5361% (0.90 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2820 (4.10, 1.46, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.625, support = 0.0196, residual support = 0.0196: HA ALA 124 - HG LEU 67 11.49 +/- 2.94 31.412% * 6.6623% (0.84 1.00 0.02 0.02) = 56.195% kept T HA LEU 115 - HG LEU 67 14.68 +/- 2.52 5.406% * 15.7849% (0.20 10.00 0.02 0.02) = 22.913% kept T HA ARG+ 54 - HG LEU 67 20.51 +/- 1.71 0.670% * 57.9196% (0.73 10.00 0.02 0.02) = 10.428% kept HA ALA 124 - QG LYS+ 66 10.48 +/- 1.15 36.556% * 0.5129% (0.06 1.00 0.02 0.02) = 5.034% kept HA GLU- 36 - HG LEU 67 18.37 +/- 1.53 1.648% * 7.5452% (0.95 1.00 0.02 0.02) = 3.338% kept HA LEU 115 - QG LYS+ 66 11.79 +/- 1.11 17.840% * 0.1215% (0.02 1.00 0.02 0.02) = 0.582% HA ASN 28 - HG LEU 67 19.16 +/- 1.16 1.179% * 1.7758% (0.22 1.00 0.02 0.02) = 0.562% HA ARG+ 54 - QG LYS+ 66 15.35 +/- 1.13 3.859% * 0.4459% (0.06 1.00 0.02 0.02) = 0.462% HA LYS+ 81 - HG LEU 67 25.87 +/- 0.74 0.167% * 7.9057% (0.99 1.00 0.02 0.02) = 0.353% HA GLU- 36 - QG LYS+ 66 21.64 +/- 0.66 0.486% * 0.5808% (0.07 1.00 0.02 0.02) = 0.076% HA LYS+ 81 - QG LYS+ 66 24.57 +/- 0.77 0.218% * 0.6086% (0.08 1.00 0.02 0.02) = 0.036% HA ASN 28 - QG LYS+ 66 21.05 +/- 0.64 0.560% * 0.1367% (0.02 1.00 0.02 0.02) = 0.021% Distance limit 3.84 A violated in 20 structures by 5.26 A, eliminated. Peak unassigned. Peak 2821 (5.02, 1.46, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.154, support = 3.92, residual support = 59.8: O HA LEU 67 - HG LEU 67 3.12 +/- 0.44 96.207% * 96.6389% (0.15 3.92 59.79) = 99.998% kept HA LEU 67 - QG LYS+ 66 5.82 +/- 0.43 3.789% * 0.0380% (0.01 0.02 10.60) = 0.002% HA ASP- 76 - HG LEU 67 21.26 +/- 0.96 0.002% * 3.0856% (0.97 0.02 0.02) = 0.000% HA ASP- 76 - QG LYS+ 66 19.41 +/- 0.92 0.002% * 0.2375% (0.07 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 2822 (7.31, 1.46, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.313, support = 0.0197, residual support = 0.0197: QD PHE 60 - HG LEU 67 9.67 +/- 0.64 26.104% * 5.4059% (0.18 0.02 0.02) = 45.217% kept QE PHE 95 - HG LEU 67 12.61 +/- 1.50 6.088% * 11.5851% (0.38 0.02 0.02) = 22.600% kept HE3 TRP 27 - HG LEU 67 16.10 +/- 1.22 1.358% * 26.7757% (0.87 0.02 0.02) = 11.655% kept QD PHE 60 - QG LYS+ 66 8.89 +/- 0.68 42.191% * 0.4162% (0.01 0.02 0.02) = 5.626% kept QD PHE 55 - HG LEU 67 18.15 +/- 2.06 0.695% * 24.7171% (0.80 0.02 0.02) = 5.503% kept QE PHE 95 - QG LYS+ 66 10.22 +/- 0.84 18.129% * 0.8918% (0.03 0.02 0.02) = 5.181% kept QD PHE 55 - QG LYS+ 66 13.22 +/- 1.22 4.144% * 1.9027% (0.06 0.02 0.02) = 2.526% kept HN THR 23 - HG LEU 67 21.29 +/- 1.64 0.264% * 10.5293% (0.34 0.02 0.02) = 0.891% HE3 TRP 27 - QG LYS+ 66 17.60 +/- 0.66 0.685% * 2.0612% (0.07 0.02 0.02) = 0.452% HN LYS+ 81 - HG LEU 67 26.49 +/- 0.84 0.061% * 13.8391% (0.45 0.02 0.02) = 0.270% HN THR 23 - QG LYS+ 66 21.49 +/- 0.68 0.206% * 0.8106% (0.03 0.02 0.02) = 0.054% HN LYS+ 81 - QG LYS+ 66 25.39 +/- 0.74 0.075% * 1.0653% (0.03 0.02 0.02) = 0.026% Distance limit 3.63 A violated in 20 structures by 4.01 A, eliminated. Peak unassigned. Peak 2823 (1.99, 1.43, 42.52 ppm): 10 chemical-shift based assignments, quality = 0.292, support = 2.95, residual support = 59.8: O T HB2 LEU 67 - HB3 LEU 67 1.75 +/- 0.00 99.935% * 95.9469% (0.29 10.00 2.95 59.79) = 100.000% kept HG2 PRO 68 - HB3 LEU 67 6.66 +/- 0.28 0.035% * 0.2870% (0.87 1.00 0.02 18.03) = 0.000% T HB ILE 19 - HB3 LEU 67 11.64 +/- 1.44 0.002% * 2.6965% (0.82 10.00 0.02 0.02) = 0.000% QB GLU- 15 - HB3 LEU 67 8.50 +/- 1.72 0.024% * 0.0864% (0.26 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LEU 67 10.62 +/- 1.69 0.004% * 0.0864% (0.26 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HB3 LEU 67 15.93 +/- 1.75 0.000% * 0.2135% (0.65 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 67 15.95 +/- 0.89 0.000% * 0.2257% (0.69 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 67 16.88 +/- 1.51 0.000% * 0.2489% (0.76 1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 LEU 67 20.73 +/- 1.42 0.000% * 0.0692% (0.21 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LEU 67 23.70 +/- 1.11 0.000% * 0.1394% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 2.54 A violated in 0 structures by 0.00 A, kept. Peak 2824 (5.03, 1.43, 42.52 ppm): 1 chemical-shift based assignment, quality = 0.536, support = 0.02, residual support = 0.02: HA ASP- 76 - HB3 LEU 67 20.26 +/- 0.94 100.000% *100.0000% (0.54 0.02 0.02) = 100.000% kept Distance limit 3.53 A violated in 20 structures by 16.73 A, eliminated. Peak unassigned. Peak 2825 (7.36, 1.43, 42.52 ppm): 6 chemical-shift based assignments, quality = 0.536, support = 4.72, residual support = 59.8: O HN LEU 67 - HB3 LEU 67 3.30 +/- 0.54 99.932% * 97.6868% (0.54 4.72 59.79) = 100.000% kept QE PHE 95 - HB3 LEU 67 12.05 +/- 0.82 0.057% * 0.1446% (0.19 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 LEU 67 18.21 +/- 0.95 0.005% * 0.6340% (0.82 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 LEU 67 18.97 +/- 1.32 0.003% * 0.7164% (0.93 0.02 0.02) = 0.000% HN THR 23 - HB3 LEU 67 20.12 +/- 1.01 0.002% * 0.1627% (0.21 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 LEU 67 25.59 +/- 0.84 0.001% * 0.6555% (0.85 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.02 A, kept. Peak 2826 (5.01, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.382, support = 5.04, residual support = 59.8: O HA LEU 67 - HB2 LEU 67 2.85 +/- 0.20 99.999% * 99.3504% (0.38 5.04 59.79) = 100.000% kept HA ASP- 76 - HB2 LEU 67 19.88 +/- 0.79 0.001% * 0.6496% (0.63 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2827 (7.00, 1.98, 42.52 ppm): 3 chemical-shift based assignments, quality = 0.581, support = 3.1, residual support = 35.5: QE PHE 72 - HB2 LEU 67 2.48 +/- 0.64 99.979% * 99.0372% (0.58 3.10 35.52) = 100.000% kept QD PHE 95 - HB2 LEU 67 11.43 +/- 1.31 0.021% * 0.2465% (0.22 0.02 0.02) = 0.000% HN ALA 47 - HB2 LEU 67 20.53 +/- 0.95 0.001% * 0.7163% (0.65 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.01 A, kept. Peak 2828 (7.35, 1.98, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.701, support = 4.99, residual support = 59.8: O HN LEU 67 - HB2 LEU 67 2.93 +/- 0.44 99.953% * 98.4275% (0.70 4.99 59.79) = 100.000% kept QE PHE 95 - HB2 LEU 67 11.68 +/- 1.29 0.030% * 0.2482% (0.44 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 LEU 67 18.65 +/- 0.92 0.002% * 0.3417% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LEU 67 14.76 +/- 0.69 0.008% * 0.0717% (0.13 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 LEU 67 18.50 +/- 1.03 0.003% * 0.1682% (0.30 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 67 19.90 +/- 0.70 0.001% * 0.2647% (0.47 0.02 0.02) = 0.000% QD PHE 55 - HB2 LEU 67 17.60 +/- 1.39 0.003% * 0.0911% (0.16 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 LEU 67 25.14 +/- 1.11 0.000% * 0.3870% (0.69 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.06 A, kept. Peak 2831 (6.72, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.96, residual support = 35.5: T HZ PHE 72 - HB2 LEU 67 3.23 +/- 0.71 99.991% * 99.9822% (0.63 10.00 2.96 35.52) = 100.000% kept HZ2 TRP 27 - HB2 LEU 67 16.31 +/- 1.26 0.009% * 0.0178% (0.11 1.00 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 3 structures by 0.12 A, kept. Peak 2832 (3.78, 2.11, 31.99 ppm): 6 chemical-shift based assignments, quality = 0.564, support = 3.94, residual support = 63.1: O T HA VAL 24 - HB VAL 24 2.79 +/- 0.29 86.795% * 93.5152% (0.57 10.00 3.97 63.60) = 99.180% kept O HD2 PRO 68 - HB2 PRO 68 3.88 +/- 0.11 13.199% * 5.0858% (0.11 1.00 5.47 35.10) = 0.820% HA LYS+ 38 - HB2 PRO 68 14.95 +/- 1.12 0.004% * 0.1300% (0.79 1.00 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 23.51 +/- 0.99 0.000% * 1.1480% (0.70 10.00 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 20.74 +/- 0.43 0.001% * 0.1059% (0.64 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 25.80 +/- 1.32 0.000% * 0.0152% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2833 (1.11, 2.11, 31.99 ppm): 12 chemical-shift based assignments, quality = 0.628, support = 3.39, residual support = 63.6: O T QG1 VAL 24 - HB VAL 24 2.11 +/- 0.02 99.989% * 98.0584% (0.63 10.00 3.39 63.60) = 100.000% kept HB3 LEU 31 - HB VAL 24 12.02 +/- 0.40 0.003% * 0.0730% (0.47 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 12.99 +/- 1.25 0.002% * 0.0844% (0.54 1.00 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 21.87 +/- 0.97 0.000% * 1.2037% (0.77 10.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 11.49 +/- 0.34 0.004% * 0.0210% (0.13 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 16.05 +/- 1.16 0.001% * 0.0791% (0.51 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 18.25 +/- 0.66 0.000% * 0.0896% (0.57 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 15.43 +/- 1.63 0.001% * 0.0258% (0.17 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 21.13 +/- 1.64 0.000% * 0.1278% (0.82 1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 19.14 +/- 0.75 0.000% * 0.0644% (0.41 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 23.93 +/- 1.08 0.000% * 0.0687% (0.44 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 29.40 +/- 0.96 0.000% * 0.1041% (0.67 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 2834 (8.80, 2.11, 31.99 ppm): 8 chemical-shift based assignments, quality = 0.321, support = 5.81, residual support = 34.6: HN GLU- 25 - HB VAL 24 3.16 +/- 0.64 71.269% * 36.0537% (0.31 5.87 38.70) = 69.644% kept O HN ASN 69 - HB2 PRO 68 4.01 +/- 0.52 26.450% * 40.4173% (0.34 5.85 25.88) = 28.975% kept HN ASN 28 - HB VAL 24 5.70 +/- 0.25 2.249% * 22.6439% (0.66 1.71 12.53) = 1.380% kept HN ASP- 44 - HB VAL 24 12.93 +/- 0.98 0.026% * 0.1334% (0.33 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 16.42 +/- 0.66 0.004% * 0.1637% (0.41 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 21.63 +/- 0.91 0.001% * 0.3246% (0.81 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 24.12 +/- 0.67 0.000% * 0.1126% (0.28 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 25.38 +/- 1.18 0.000% * 0.1508% (0.37 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.05 A, kept. Peak 2835 (9.23, 2.11, 31.99 ppm): 2 chemical-shift based assignments, quality = 0.331, support = 4.37, residual support = 63.6: O HN VAL 24 - HB VAL 24 2.38 +/- 0.21 100.000% * 99.4419% (0.33 4.37 63.60) = 100.000% kept HN VAL 24 - HB2 PRO 68 25.49 +/- 1.20 0.000% * 0.5581% (0.41 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 2836 (3.34, 1.98, 27.31 ppm): 6 chemical-shift based assignments, quality = 0.574, support = 3.01, residual support = 35.1: O HD3 PRO 68 - HG2 PRO 68 2.36 +/- 0.18 99.998% * 96.8477% (0.57 3.01 35.10) = 100.000% kept HB2 PHE 59 - HG2 PRO 68 15.42 +/- 1.34 0.002% * 0.3746% (0.33 0.02 0.02) = 0.000% QB PHE 55 - HG2 PRO 68 20.65 +/- 1.36 0.000% * 0.5881% (0.52 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 PRO 68 22.50 +/- 1.23 0.000% * 0.7543% (0.67 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 PRO 68 25.12 +/- 1.98 0.000% * 0.7678% (0.69 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 PRO 68 25.34 +/- 1.31 0.000% * 0.6675% (0.60 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2837 (3.75, 1.98, 27.31 ppm): 5 chemical-shift based assignments, quality = 0.634, support = 2.91, residual support = 35.1: O HD2 PRO 68 - HG2 PRO 68 2.81 +/- 0.17 99.971% * 98.7784% (0.63 2.91 35.10) = 100.000% kept HA ALA 61 - HG2 PRO 68 11.52 +/- 0.86 0.024% * 0.5623% (0.52 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 68 16.23 +/- 1.00 0.003% * 0.1135% (0.11 0.02 0.02) = 0.000% HD3 PRO 58 - HG2 PRO 68 17.41 +/- 1.11 0.002% * 0.0996% (0.09 0.02 0.02) = 0.000% HA VAL 24 - HG2 PRO 68 24.60 +/- 0.64 0.000% * 0.4462% (0.42 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2838 (3.34, 1.86, 27.31 ppm): 12 chemical-shift based assignments, quality = 0.512, support = 4.83, residual support = 101.9: O T HD2 ARG+ 54 - HG2 ARG+ 54 2.88 +/- 0.11 38.962% * 51.7810% (0.27 10.00 4.99 162.54) = 53.247% kept O HD3 PRO 68 - HG3 PRO 68 2.85 +/- 0.18 42.781% * 38.5232% (0.84 1.00 4.74 35.10) = 43.497% kept QB PHE 55 - HG2 ARG+ 54 4.99 +/- 1.78 17.651% * 6.9882% (0.20 1.00 3.52 3.02) = 3.255% kept HB3 CYS 53 - HG2 ARG+ 54 6.33 +/- 0.74 0.552% * 0.0509% (0.26 1.00 0.02 29.92) = 0.001% HD3 PRO 93 - HG2 ARG+ 54 9.15 +/- 0.69 0.042% * 0.0450% (0.23 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 11.47 +/- 1.34 0.011% * 0.0253% (0.13 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 16.05 +/- 1.54 0.002% * 0.0947% (0.49 1.00 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 26.16 +/- 2.10 0.000% * 1.9405% (1.00 10.00 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 21.40 +/- 1.48 0.000% * 0.1486% (0.76 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 23.20 +/- 1.33 0.000% * 0.1906% (0.98 1.00 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 25.85 +/- 1.57 0.000% * 0.1687% (0.87 1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 23.14 +/- 1.28 0.000% * 0.0433% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2839 (3.75, 1.86, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 4.63, residual support = 35.1: O HD2 PRO 68 - HG3 PRO 68 2.36 +/- 0.18 99.892% * 98.1128% (0.92 1.00 4.63 35.10) = 100.000% kept HA ALA 61 - HG3 PRO 68 12.37 +/- 0.61 0.006% * 0.3510% (0.76 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - HG2 ARG+ 54 8.10 +/- 1.07 0.096% * 0.0166% (0.04 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HG3 PRO 68 14.92 +/- 1.00 0.002% * 0.7087% (0.15 10.00 0.02 0.02) = 0.000% HA ALA 61 - HG2 ARG+ 54 13.68 +/- 1.09 0.004% * 0.0937% (0.20 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - HG3 PRO 68 18.29 +/- 1.20 0.001% * 0.0622% (0.14 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG3 PRO 68 24.26 +/- 0.82 0.000% * 0.2786% (0.61 1.00 0.02 0.02) = 0.000% HD2 PRO 68 - HG2 ARG+ 54 24.09 +/- 1.49 0.000% * 0.1131% (0.25 1.00 0.02 0.02) = 0.000% HA VAL 24 - HG2 ARG+ 54 24.03 +/- 1.30 0.000% * 0.0743% (0.16 1.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HG2 ARG+ 54 31.97 +/- 0.92 0.000% * 0.1891% (0.04 10.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2840 (3.33, 3.75, 50.60 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.11, residual support = 35.1: O T HD3 PRO 68 - HD2 PRO 68 1.75 +/- 0.00 98.906% * 98.5022% (0.98 10.00 5.11 35.10) = 100.000% kept HB2 PHE 59 - HD3 PRO 58 3.93 +/- 0.35 0.895% * 0.0070% (0.07 1.00 0.02 37.73) = 0.000% QB PHE 55 - HD3 PRO 58 5.32 +/- 0.64 0.165% * 0.0076% (0.08 1.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HD3 PRO 58 10.10 +/- 0.67 0.003% * 0.0732% (0.07 10.00 0.02 0.02) = 0.000% HB3 CYS 53 - HD3 PRO 58 7.51 +/- 0.78 0.020% * 0.0063% (0.06 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD3 PRO 58 8.92 +/- 1.37 0.010% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 68 14.50 +/- 1.24 0.000% * 0.0928% (0.92 1.00 0.02 0.02) = 0.000% T HD3 PRO 93 - HD2 PRO 68 24.33 +/- 1.43 0.000% * 0.9698% (0.97 10.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HD3 PRO 58 16.01 +/- 0.79 0.000% * 0.0743% (0.07 10.00 0.02 0.02) = 0.000% QB PHE 55 - HD2 PRO 68 20.13 +/- 1.28 0.000% * 0.1003% (1.00 1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HD2 PRO 68 21.80 +/- 1.47 0.000% * 0.0839% (0.84 1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 68 24.94 +/- 2.12 0.000% * 0.0768% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 2841 (3.75, 3.33, 50.60 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 5.11, residual support = 35.1: O T HD2 PRO 68 - HD3 PRO 68 1.75 +/- 0.00 99.994% * 99.4504% (0.92 10.00 5.11 35.10) = 100.000% kept HA ALA 61 - HD3 PRO 68 10.25 +/- 0.56 0.003% * 0.0823% (0.76 1.00 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 93 10.10 +/- 0.67 0.003% * 0.0268% (0.02 10.00 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 68 16.01 +/- 0.79 0.000% * 0.1458% (0.14 10.00 0.02 0.02) = 0.000% HA ALA 61 - HD3 PRO 93 15.27 +/- 0.47 0.000% * 0.0151% (0.14 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 68 15.72 +/- 0.67 0.000% * 0.0166% (0.15 1.00 0.02 0.02) = 0.000% T HD2 PRO 68 - HD3 PRO 93 24.33 +/- 1.43 0.000% * 0.1826% (0.17 10.00 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 68 23.58 +/- 0.81 0.000% * 0.0653% (0.61 1.00 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 93 18.71 +/- 0.56 0.000% * 0.0120% (0.11 1.00 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 93 28.29 +/- 0.33 0.000% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.00 A, kept. Peak 2844 (5.01, 3.33, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.91, residual support = 18.0: O HA LEU 67 - HD3 PRO 68 2.43 +/- 0.25 99.965% * 99.1383% (0.53 4.91 18.03) = 100.000% kept HA ASP- 76 - HD3 PRO 93 9.45 +/- 0.45 0.035% * 0.1222% (0.16 0.02 0.02) = 0.000% HA ASP- 76 - HD3 PRO 68 22.62 +/- 0.79 0.000% * 0.6655% (0.87 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 93 22.90 +/- 0.86 0.000% * 0.0741% (0.10 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2845 (5.01, 3.75, 50.60 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 4.53, residual support = 18.0: O HA LEU 67 - HD2 PRO 68 2.29 +/- 0.13 99.997% * 99.1906% (0.53 4.53 18.03) = 100.000% kept HA ASP- 76 - HD3 PRO 58 14.00 +/- 0.49 0.002% * 0.0545% (0.07 0.02 0.02) = 0.000% HA ASP- 76 - HD2 PRO 68 22.89 +/- 1.15 0.000% * 0.7219% (0.87 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 58 15.57 +/- 0.39 0.001% * 0.0330% (0.04 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 2846 (7.70, 2.90, 37.49 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 3.63, residual support = 61.2: O HD21 ASN 69 - HB2 ASN 69 2.65 +/- 0.43 99.972% * 97.7643% (0.65 3.63 61.18) = 100.000% kept HN GLN 17 - HB2 ASN 69 11.03 +/- 1.32 0.024% * 0.6951% (0.84 0.02 0.02) = 0.000% HN ALA 61 - HB2 ASN 69 16.26 +/- 0.52 0.003% * 0.2568% (0.31 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 ASN 69 20.84 +/- 0.84 0.001% * 0.5047% (0.61 0.02 0.02) = 0.000% HN TRP 87 - HB2 ASN 69 24.26 +/- 0.74 0.000% * 0.5716% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HB2 ASN 69 27.71 +/- 0.74 0.000% * 0.2075% (0.25 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2847 (8.82, 2.90, 37.49 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.34, residual support = 61.2: O HN ASN 69 - HB2 ASN 69 3.59 +/- 0.41 99.939% * 99.7810% (0.97 5.34 61.18) = 100.000% kept HN GLY 101 - HB2 ASN 69 13.64 +/- 1.35 0.056% * 0.0598% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB2 ASN 69 19.62 +/- 0.72 0.005% * 0.1592% (0.41 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.11 A, kept. Peak 2848 (7.69, 2.81, 37.49 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.6, residual support = 61.2: O HD21 ASN 69 - HB3 ASN 69 3.33 +/- 0.46 99.855% * 98.7941% (0.99 3.60 61.18) = 99.999% kept HN GLN 17 - HB3 ASN 69 10.91 +/- 1.30 0.143% * 0.5432% (0.98 0.02 0.02) = 0.001% HN TRP 87 - HB3 ASN 69 24.86 +/- 0.61 0.001% * 0.5530% (1.00 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 ASN 69 21.48 +/- 0.81 0.002% * 0.1097% (0.20 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2849 (8.82, 2.81, 37.49 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 4.83, residual support = 61.2: O HN ASN 69 - HB3 ASN 69 3.34 +/- 0.48 99.972% * 99.7580% (0.97 4.83 61.18) = 100.000% kept HN GLY 101 - HB3 ASN 69 14.41 +/- 1.17 0.025% * 0.0660% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB3 ASN 69 20.22 +/- 0.54 0.003% * 0.1760% (0.41 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.04 A, kept. Peak 2850 (7.71, 4.68, 53.57 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.39, residual support = 61.2: HD21 ASN 69 - HA ASN 69 3.68 +/- 0.16 99.142% * 90.6693% (0.20 3.40 61.18) = 99.991% kept HN GLN 17 - HA ASN 69 8.74 +/- 1.27 0.823% * 0.9207% (0.34 0.02 0.02) = 0.008% HN ALA 61 - HA ASN 69 14.96 +/- 0.36 0.023% * 2.1612% (0.80 0.02 0.02) = 0.001% HE3 TRP 87 - HA ASN 69 20.69 +/- 0.49 0.003% * 2.6751% (0.99 0.02 0.02) = 0.000% HN TRP 27 - HA ASN 69 18.74 +/- 0.43 0.006% * 1.0130% (0.38 0.02 0.02) = 0.000% HN ALA 91 - HA ASN 69 26.93 +/- 0.55 0.001% * 1.9599% (0.73 0.02 0.02) = 0.000% HN TRP 87 - HA ASN 69 23.73 +/- 0.29 0.001% * 0.6009% (0.22 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.08 A, kept. Peak 2851 (6.35, 4.68, 53.57 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 0.02, residual support = 0.02: HZ3 TRP 27 - HA ASN 69 13.41 +/- 0.51 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.47 A violated in 20 structures by 9.94 A, eliminated. Peak unassigned. Peak 2852 (1.31, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 0.349, support = 0.0197, residual support = 0.0197: T QB ALA 88 - HB2 SER 82 10.36 +/- 0.41 3.951% * 37.0886% (0.42 10.00 0.02 0.02) = 38.845% kept QG2 THR 77 - HA SER 48 6.54 +/- 0.35 58.515% * 1.9923% (0.23 1.00 0.02 0.02) = 30.907% kept HG2 LYS+ 99 - HA VAL 70 8.07 +/- 0.59 18.138% * 3.6274% (0.41 1.00 0.02 0.02) = 17.443% kept QG2 THR 77 - HB2 SER 82 10.31 +/- 0.40 4.042% * 4.2379% (0.48 1.00 0.02 0.02) = 4.541% kept HG2 LYS+ 38 - HA VAL 70 10.96 +/- 0.40 2.737% * 4.6421% (0.53 1.00 0.02 0.02) = 3.368% kept QG2 THR 23 - HB2 SER 82 9.18 +/- 0.78 8.576% * 0.9519% (0.11 1.00 0.02 0.02) = 2.164% kept T QB ALA 88 - HA SER 48 16.01 +/- 0.96 0.281% * 17.4364% (0.20 10.00 0.02 0.02) = 1.301% kept HB2 LEU 31 - HA VAL 70 12.36 +/- 0.46 1.327% * 1.3614% (0.15 1.00 0.02 0.02) = 0.479% QG2 THR 77 - HA VAL 70 17.64 +/- 0.30 0.155% * 8.7452% (0.99 1.00 0.02 0.02) = 0.360% QB ALA 88 - HA VAL 70 18.97 +/- 0.46 0.101% * 7.6536% (0.87 1.00 0.02 0.02) = 0.205% HB2 LEU 31 - HB2 SER 82 13.95 +/- 1.23 0.746% * 0.6597% (0.07 1.00 0.02 0.02) = 0.131% QG2 THR 23 - HA SER 48 12.91 +/- 0.76 1.083% * 0.4475% (0.05 1.00 0.02 0.02) = 0.129% QG2 THR 23 - HA VAL 70 18.06 +/- 0.77 0.137% * 1.9644% (0.22 1.00 0.02 0.02) = 0.071% HG2 LYS+ 111 - HA VAL 70 23.15 +/- 0.62 0.030% * 1.7461% (0.20 1.00 0.02 0.02) = 0.014% HG2 LYS+ 99 - HB2 SER 82 23.44 +/- 1.12 0.030% * 1.7578% (0.20 1.00 0.02 0.02) = 0.014% HG2 LYS+ 38 - HB2 SER 82 25.16 +/- 1.25 0.019% * 2.2495% (0.25 1.00 0.02 0.02) = 0.012% HG2 LYS+ 111 - HA SER 48 20.36 +/- 0.69 0.067% * 0.3978% (0.05 1.00 0.02 0.02) = 0.007% HG2 LYS+ 111 - HB2 SER 82 24.66 +/- 1.03 0.022% * 0.8462% (0.10 1.00 0.02 0.02) = 0.005% HB2 LEU 31 - HA SER 48 23.06 +/- 0.69 0.031% * 0.3102% (0.04 1.00 0.02 0.02) = 0.003% HG2 LYS+ 99 - HA SER 48 29.03 +/- 0.58 0.008% * 0.8264% (0.09 1.00 0.02 0.02) = 0.002% HG2 LYS+ 38 - HA SER 48 32.44 +/- 0.59 0.004% * 1.0576% (0.12 1.00 0.02 0.02) = 0.001% Distance limit 3.38 A violated in 20 structures by 2.62 A, eliminated. Peak unassigned. Peak 2853 (8.14, 4.01, 61.79 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 5.15, residual support = 32.6: O HN LEU 71 - HA VAL 70 2.29 +/- 0.02 99.988% * 99.0646% (0.87 5.15 32.60) = 100.000% kept HN THR 26 - HB2 SER 82 10.98 +/- 0.98 0.010% * 0.0536% (0.12 0.02 0.02) = 0.000% HN GLU- 114 - HA VAL 70 20.51 +/- 0.80 0.000% * 0.2158% (0.49 0.02 0.02) = 0.000% HN THR 26 - HA VAL 70 18.42 +/- 0.50 0.000% * 0.1105% (0.25 0.02 0.02) = 0.000% HN LEU 71 - HB2 SER 82 21.12 +/- 0.95 0.000% * 0.1863% (0.42 0.02 0.02) = 0.000% HN GLN 116 - HA VAL 70 17.65 +/- 0.72 0.000% * 0.0600% (0.14 0.02 0.02) = 0.000% HN THR 26 - HA SER 48 18.13 +/- 0.63 0.000% * 0.0252% (0.06 0.02 0.02) = 0.000% HN LEU 71 - HA SER 48 22.93 +/- 0.42 0.000% * 0.0876% (0.20 0.02 0.02) = 0.000% HN GLU- 114 - HA SER 48 21.95 +/- 0.51 0.000% * 0.0492% (0.11 0.02 0.02) = 0.000% HN GLU- 114 - HB2 SER 82 26.47 +/- 0.71 0.000% * 0.1046% (0.24 0.02 0.02) = 0.000% HN GLN 116 - HA SER 48 21.68 +/- 0.58 0.000% * 0.0137% (0.03 0.02 0.02) = 0.000% HN GLN 116 - HB2 SER 82 26.92 +/- 0.77 0.000% * 0.0291% (0.07 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 2854 (6.71, 2.20, 34.17 ppm): 6 chemical-shift based assignments, quality = 0.985, support = 3.3, residual support = 35.9: T HZ PHE 72 - HB VAL 70 3.14 +/- 0.80 71.498% * 95.0244% (1.00 10.00 3.30 35.86) = 98.146% kept QD PHE 72 - HB VAL 70 3.89 +/- 0.74 26.872% * 4.7738% (0.31 1.00 3.25 35.86) = 1.853% kept T HZ PHE 72 - QG GLN 17 9.95 +/- 0.63 0.132% * 0.1765% (0.19 10.00 0.02 0.02) = 0.000% QD PHE 72 - QG GLN 17 6.64 +/- 0.51 1.463% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% QE PHE 45 - HB VAL 70 13.24 +/- 0.33 0.021% * 0.0167% (0.18 1.00 0.02 0.02) = 0.000% QE PHE 45 - QG GLN 17 14.40 +/- 0.82 0.014% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 1 structures by 0.10 A, kept. Peak 2855 (7.00, 2.20, 34.17 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.3, residual support = 35.9: QE PHE 72 - HB VAL 70 2.35 +/- 0.74 99.689% * 98.5990% (0.73 3.30 35.86) = 100.000% kept QE PHE 72 - QG GLN 17 7.95 +/- 0.57 0.255% * 0.1111% (0.13 0.02 0.02) = 0.000% QD PHE 95 - HB VAL 70 10.61 +/- 0.46 0.037% * 0.3090% (0.38 0.02 0.02) = 0.000% QD PHE 95 - QG GLN 17 12.72 +/- 0.42 0.015% * 0.0574% (0.07 0.02 0.02) = 0.000% HN ALA 47 - HB VAL 70 20.22 +/- 0.58 0.001% * 0.7788% (0.95 0.02 0.02) = 0.000% HN ALA 47 - QG GLN 17 16.42 +/- 0.78 0.003% * 0.1447% (0.18 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 1 structures by 0.09 A, kept. Peak 2856 (7.99, 2.20, 34.17 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 4.63, residual support = 83.7: O HN VAL 70 - HB VAL 70 2.65 +/- 0.26 99.924% * 99.7139% (0.76 4.63 83.67) = 100.000% kept HN VAL 70 - QG GLN 17 9.44 +/- 1.14 0.075% * 0.0800% (0.14 0.02 0.02) = 0.000% HN GLU- 79 - HB VAL 70 22.17 +/- 0.47 0.000% * 0.1739% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - QG GLN 17 17.98 +/- 1.24 0.001% * 0.0323% (0.06 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2857 (8.01, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 5.18, residual support = 83.7: HN VAL 70 - QG1 VAL 70 2.45 +/- 0.47 99.996% * 98.3938% (0.28 5.18 83.67) = 100.000% kept HN THR 94 - QG1 VAL 70 14.19 +/- 0.68 0.004% * 0.5126% (0.38 0.02 0.02) = 0.000% HN GLU- 79 - QG1 VAL 70 19.67 +/- 0.54 0.001% * 1.0936% (0.80 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2859 (8.93, 0.19, 22.28 ppm): 3 chemical-shift based assignments, quality = 0.347, support = 1.45, residual support = 1.36: HN VAL 42 - QG2 VAL 70 3.83 +/- 0.17 92.530% * 60.8930% (0.35 1.47 1.41) = 95.918% kept HN LEU 73 - QG2 VAL 70 6.08 +/- 0.29 6.293% * 37.8736% (0.35 0.92 0.02) = 4.058% kept HN ILE 19 - QG2 VAL 70 8.03 +/- 0.34 1.176% * 1.2335% (0.52 0.02 0.02) = 0.025% Distance limit 3.69 A violated in 0 structures by 0.13 A, kept. Peak 2860 (1.46, 0.19, 22.28 ppm): 11 chemical-shift based assignments, quality = 0.382, support = 4.62, residual support = 34.7: T HG LEU 40 - QG2 VAL 70 3.20 +/- 0.54 26.991% * 69.5263% (0.54 10.00 5.22 34.69) = 51.217% kept T HB3 LEU 40 - QG2 VAL 70 2.50 +/- 0.84 62.382% * 28.6467% (0.22 10.00 3.99 34.69) = 48.773% kept HB3 LEU 67 - QG2 VAL 70 4.38 +/- 1.48 9.090% * 0.0194% (0.15 1.00 0.02 0.02) = 0.005% HG LEU 67 - QG2 VAL 70 5.50 +/- 1.20 1.213% * 0.0691% (0.53 1.00 0.02 0.02) = 0.002% T HG LEU 73 - QG2 VAL 70 6.66 +/- 0.26 0.184% * 0.4508% (0.35 10.00 0.02 0.02) = 0.002% T HB3 LEU 115 - QG2 VAL 70 11.03 +/- 0.94 0.008% * 0.6953% (0.54 10.00 0.02 0.02) = 0.000% T HG LEU 115 - QG2 VAL 70 11.94 +/- 0.83 0.006% * 0.4508% (0.35 10.00 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 VAL 70 7.82 +/- 0.44 0.059% * 0.0312% (0.24 1.00 0.02 0.02) = 0.000% QB ALA 120 - QG2 VAL 70 9.29 +/- 0.61 0.023% * 0.0451% (0.35 1.00 0.02 0.02) = 0.000% QB ALA 61 - QG2 VAL 70 8.68 +/- 0.32 0.037% * 0.0122% (0.09 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 VAL 70 11.83 +/- 1.01 0.008% * 0.0533% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2861 (6.70, 0.19, 22.28 ppm): 3 chemical-shift based assignments, quality = 0.381, support = 3.36, residual support = 35.9: T HZ PHE 72 - QG2 VAL 70 2.92 +/- 0.64 61.502% * 46.7974% (0.35 10.00 4.44 35.86) = 58.479% kept T QD PHE 72 - QG2 VAL 70 3.18 +/- 0.41 38.443% * 53.1587% (0.43 10.00 1.84 35.86) = 41.521% kept QE PHE 45 - QG2 VAL 70 9.62 +/- 0.22 0.055% * 0.0439% (0.33 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 2862 (6.99, 0.19, 22.28 ppm): 3 chemical-shift based assignments, quality = 0.536, support = 4.44, residual support = 35.9: QE PHE 72 - QG2 VAL 70 2.51 +/- 0.40 99.990% * 99.6110% (0.54 4.44 35.86) = 100.000% kept HD22 ASN 28 - QG2 VAL 70 12.51 +/- 0.38 0.008% * 0.1530% (0.18 0.02 0.02) = 0.000% HN ALA 47 - QG2 VAL 70 16.02 +/- 0.29 0.002% * 0.2360% (0.28 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2863 (8.16, 0.19, 22.28 ppm): 5 chemical-shift based assignments, quality = 0.507, support = 6.43, residual support = 32.6: HN LEU 71 - QG2 VAL 70 2.23 +/- 0.18 99.954% * 99.3842% (0.51 6.43 32.60) = 100.000% kept HN PHE 60 - QG2 VAL 70 8.77 +/- 0.40 0.032% * 0.0442% (0.07 0.02 0.02) = 0.000% HN THR 118 - QG2 VAL 70 10.75 +/- 0.51 0.009% * 0.0908% (0.15 0.02 0.02) = 0.000% HN GLN 116 - QG2 VAL 70 12.28 +/- 0.56 0.004% * 0.1718% (0.28 0.02 0.02) = 0.000% HN GLU- 114 - QG2 VAL 70 14.60 +/- 0.63 0.001% * 0.3090% (0.51 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2864 (6.70, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.651, support = 2.03, residual support = 35.9: T HZ PHE 72 - QG1 VAL 70 3.10 +/- 0.67 84.874% * 87.7586% (0.65 10.00 2.03 35.86) = 97.596% kept QD PHE 72 - QG1 VAL 70 4.46 +/- 0.75 15.086% * 12.1591% (0.80 1.00 2.24 35.86) = 2.404% kept QE PHE 45 - QG1 VAL 70 11.86 +/- 0.40 0.040% * 0.0823% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.02 A, kept. Peak 2865 (4.88, 1.80, 44.15 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 2.0, residual support = 4.0: HA VAL 41 - HB2 LEU 71 2.45 +/- 0.47 99.980% * 98.4066% (0.92 2.00 4.00) = 100.000% kept HA HIS 122 - HB2 LEU 71 12.76 +/- 0.66 0.011% * 1.0288% (0.97 0.02 0.02) = 0.000% HA PHE 45 - HB2 LEU 71 13.01 +/- 0.23 0.008% * 0.4001% (0.38 0.02 0.02) = 0.000% HA MET 92 - HB2 LEU 71 20.49 +/- 0.80 0.001% * 0.1645% (0.15 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.01 A, kept. Peak 2866 (8.16, 1.80, 44.15 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.27, residual support = 136.7: O HN LEU 71 - HB2 LEU 71 2.73 +/- 0.13 99.987% * 99.3677% (0.95 6.27 136.69) = 100.000% kept HN PHE 60 - HB2 LEU 71 12.97 +/- 0.48 0.009% * 0.0454% (0.14 0.02 0.02) = 0.000% HN GLN 116 - HB2 LEU 71 18.59 +/- 0.51 0.001% * 0.1764% (0.53 0.02 0.02) = 0.000% HN THR 118 - HB2 LEU 71 16.85 +/- 0.53 0.002% * 0.0932% (0.28 0.02 0.02) = 0.000% HN GLU- 114 - HB2 LEU 71 20.86 +/- 0.55 0.001% * 0.3172% (0.95 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2867 (8.16, 1.20, 44.15 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.19, residual support = 136.7: O HN LEU 71 - HB3 LEU 71 2.37 +/- 0.28 99.995% * 99.3599% (0.95 6.19 136.69) = 100.000% kept HN PHE 60 - HB3 LEU 71 13.99 +/- 0.49 0.004% * 0.0459% (0.14 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 71 19.54 +/- 0.47 0.000% * 0.1786% (0.53 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 71 17.75 +/- 0.48 0.001% * 0.0944% (0.28 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 71 21.98 +/- 0.50 0.000% * 0.3211% (0.95 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2870 (1.81, 1.24, 27.63 ppm): 20 chemical-shift based assignments, quality = 0.965, support = 4.94, residual support = 136.7: O HB2 LEU 71 - HG LEU 71 2.47 +/- 0.11 98.159% * 97.5061% (0.97 4.94 136.69) = 99.998% kept HB VAL 41 - HG LEU 71 6.58 +/- 1.11 0.696% * 0.1990% (0.49 0.02 4.00) = 0.001% HB3 GLN 17 - HG13 ILE 19 5.88 +/- 1.04 1.063% * 0.0285% (0.07 0.02 0.02) = 0.000% HB3 GLN 17 - HG LEU 71 11.64 +/- 1.45 0.012% * 0.1990% (0.49 0.02 0.02) = 0.000% QB LYS+ 102 - HG LEU 71 13.50 +/- 1.03 0.004% * 0.4089% (1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 71 13.37 +/- 0.81 0.004% * 0.4008% (0.98 0.02 0.02) = 0.000% HB2 LEU 71 - HG13 ILE 19 9.70 +/- 0.58 0.029% * 0.0566% (0.14 0.02 0.02) = 0.000% QB LYS+ 66 - HG LEU 71 12.89 +/- 0.94 0.005% * 0.2809% (0.69 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 19 11.33 +/- 0.64 0.012% * 0.0575% (0.14 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 71 13.22 +/- 0.89 0.005% * 0.1395% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 19 13.55 +/- 0.52 0.004% * 0.0403% (0.10 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 71 20.31 +/- 1.11 0.000% * 0.3775% (0.92 0.02 0.02) = 0.000% HB VAL 41 - HG13 ILE 19 14.16 +/- 0.84 0.003% * 0.0285% (0.07 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 71 17.50 +/- 1.45 0.001% * 0.0631% (0.15 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 19 20.07 +/- 1.07 0.000% * 0.0541% (0.13 0.02 0.02) = 0.000% QB LYS+ 102 - HG13 ILE 19 20.50 +/- 0.88 0.000% * 0.0586% (0.14 0.02 0.02) = 0.000% HG12 ILE 103 - HG13 ILE 19 19.99 +/- 0.66 0.000% * 0.0200% (0.05 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 71 24.46 +/- 1.04 0.000% * 0.0631% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 19 20.07 +/- 1.10 0.000% * 0.0090% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 19 23.20 +/- 0.80 0.000% * 0.0090% (0.02 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 2873 (8.14, 0.96, 23.45 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.68, residual support = 136.7: HN LEU 71 - QD2 LEU 71 3.73 +/- 0.22 99.813% * 99.7002% (0.87 6.68 136.69) = 100.000% kept HN THR 26 - QD2 LEU 71 11.02 +/- 0.64 0.171% * 0.0858% (0.25 0.02 0.02) = 0.000% HN GLU- 114 - QD2 LEU 71 19.68 +/- 0.52 0.005% * 0.1675% (0.49 0.02 0.02) = 0.000% HN GLN 116 - QD2 LEU 71 17.50 +/- 0.56 0.010% * 0.0466% (0.14 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.06 A, kept. Peak 2874 (9.37, 0.96, 23.45 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 5.28, residual support = 19.7: HN PHE 72 - QD2 LEU 71 2.89 +/- 0.37 99.975% * 99.5661% (0.73 5.28 19.70) = 100.000% kept HN LEU 104 - QD2 LEU 71 12.00 +/- 0.35 0.025% * 0.4339% (0.84 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.02 A, kept. Peak 2875 (8.96, 5.27, 56.60 ppm): 4 chemical-shift based assignments, quality = 0.612, support = 5.09, residual support = 39.2: O HN LEU 73 - HA PHE 72 2.22 +/- 0.03 95.705% * 76.7520% (0.61 5.13 39.53) = 98.874% kept HN VAL 42 - HA PHE 72 3.90 +/- 0.29 3.655% * 22.8835% (0.61 1.53 5.88) = 1.126% kept HN ILE 19 - HA PHE 72 5.14 +/- 0.22 0.638% * 0.0654% (0.13 0.02 0.02) = 0.001% HN LYS+ 106 - HA PHE 72 13.60 +/- 0.35 0.002% * 0.2991% (0.61 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 2876 (9.35, 5.27, 56.60 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 5.14, residual support = 85.9: O HN PHE 72 - HA PHE 72 2.93 +/- 0.00 99.977% * 99.9167% (0.71 5.14 85.92) = 100.000% kept HN LEU 104 - HA PHE 72 11.88 +/- 0.35 0.023% * 0.0833% (0.15 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2877 (1.43, 5.27, 56.60 ppm): 12 chemical-shift based assignments, quality = 0.372, support = 2.51, residual support = 39.5: HG LEU 73 - HA PHE 72 3.80 +/- 0.10 94.657% * 89.0588% (0.37 2.51 39.53) = 99.931% kept HG12 ILE 19 - HA PHE 72 7.78 +/- 0.50 1.372% * 1.4055% (0.74 0.02 0.02) = 0.023% HB3 LEU 67 - HA PHE 72 8.07 +/- 0.83 1.276% * 1.2633% (0.66 0.02 35.52) = 0.019% QB ALA 61 - HA PHE 72 8.48 +/- 0.46 0.861% * 1.4055% (0.74 0.02 0.02) = 0.014% HB3 LYS+ 74 - HA PHE 72 8.37 +/- 0.33 0.873% * 0.5987% (0.31 0.02 0.02) = 0.006% QG LYS+ 66 - HA PHE 72 10.95 +/- 0.57 0.176% * 1.0004% (0.52 0.02 0.21) = 0.002% QB LEU 98 - HA PHE 72 8.94 +/- 0.38 0.581% * 0.2882% (0.15 0.02 0.02) = 0.002% HG LEU 80 - HA PHE 72 13.16 +/- 0.90 0.063% * 1.4532% (0.76 0.02 0.02) = 0.001% QB ALA 110 - HA PHE 72 13.96 +/- 0.49 0.039% * 1.4435% (0.76 0.02 0.02) = 0.001% HB2 LEU 80 - HA PHE 72 13.83 +/- 0.79 0.045% * 0.8833% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA PHE 72 14.67 +/- 2.04 0.043% * 0.6529% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA PHE 72 16.71 +/- 0.92 0.014% * 0.5466% (0.29 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 1 structures by 0.43 A, kept. Peak 2878 (0.78, 2.83, 40.30 ppm): 6 chemical-shift based assignments, quality = 0.819, support = 5.58, residual support = 39.5: QD2 LEU 73 - HB2 PHE 72 4.00 +/- 0.18 97.068% * 98.9693% (0.82 5.58 39.53) = 99.997% kept QG1 VAL 43 - HB2 PHE 72 7.73 +/- 0.41 2.063% * 0.0716% (0.17 0.02 0.02) = 0.002% QG1 VAL 41 - HB2 PHE 72 9.58 +/- 0.26 0.530% * 0.1234% (0.28 0.02 0.02) = 0.001% QD1 ILE 56 - HB2 PHE 72 11.65 +/- 0.52 0.171% * 0.3491% (0.81 0.02 0.02) = 0.001% HG LEU 31 - HB2 PHE 72 11.97 +/- 0.72 0.145% * 0.3244% (0.75 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB2 PHE 72 16.37 +/- 1.10 0.024% * 0.1622% (0.37 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 5 structures by 0.44 A, kept. Peak 2879 (0.40, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.57, residual support = 42.2: T QB ALA 64 - HB2 PHE 72 2.47 +/- 0.23 99.997% * 99.9825% (0.84 10.00 2.57 42.25) = 100.000% kept QB ALA 47 - HB2 PHE 72 14.81 +/- 0.74 0.003% * 0.0175% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2880 (0.77, 2.28, 40.30 ppm): 7 chemical-shift based assignments, quality = 0.674, support = 5.48, residual support = 34.9: QD2 LEU 73 - HB3 PHE 72 4.36 +/- 0.22 26.874% * 93.7189% (0.72 6.17 39.53) = 87.315% kept QG2 VAL 18 - HB3 PHE 72 3.56 +/- 0.94 71.416% * 5.1183% (0.33 0.75 2.95) = 12.672% kept QG1 VAL 43 - HB3 PHE 72 7.64 +/- 0.58 1.128% * 0.2206% (0.53 0.02 0.02) = 0.009% QG1 VAL 41 - HB3 PHE 72 9.52 +/- 0.30 0.277% * 0.2912% (0.69 0.02 0.02) = 0.003% HG LEU 31 - HB3 PHE 72 11.91 +/- 0.71 0.074% * 0.3440% (0.82 0.02 0.02) = 0.001% QD1 ILE 56 - HB3 PHE 72 11.56 +/- 1.25 0.093% * 0.2059% (0.49 0.02 0.02) = 0.001% QG2 THR 46 - HB3 PHE 72 10.32 +/- 0.83 0.139% * 0.1011% (0.24 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 2 structures by 0.20 A, kept. Peak 2881 (0.41, 2.28, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.74, residual support = 42.2: T QB ALA 64 - HB3 PHE 72 2.67 +/- 0.43 99.945% * 99.9693% (0.63 10.00 2.74 42.25) = 100.000% kept QD1 LEU 115 - HB3 PHE 72 11.22 +/- 1.48 0.055% * 0.0307% (0.19 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.03 A, kept. Peak 2882 (4.02, 2.83, 40.30 ppm): 9 chemical-shift based assignments, quality = 0.473, support = 0.75, residual support = 2.95: T HA VAL 18 - HB2 PHE 72 2.97 +/- 0.50 98.864% * 97.7542% (0.47 10.00 0.75 2.95) = 99.997% kept HA VAL 70 - HB2 PHE 72 7.56 +/- 0.46 0.471% * 0.4513% (0.82 1.00 0.02 35.86) = 0.002% HA1 GLY 16 - HB2 PHE 72 7.41 +/- 0.97 0.614% * 0.1280% (0.23 1.00 0.02 0.02) = 0.001% HA GLN 116 - HB2 PHE 72 14.25 +/- 0.97 0.016% * 0.4513% (0.82 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 PHE 72 14.16 +/- 0.75 0.011% * 0.3519% (0.64 1.00 0.02 0.02) = 0.000% HB2 SER 37 - HB2 PHE 72 13.70 +/- 0.95 0.013% * 0.2793% (0.51 1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PHE 72 15.37 +/- 0.44 0.007% * 0.2793% (0.51 1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PHE 72 20.53 +/- 0.77 0.001% * 0.2241% (0.41 1.00 0.02 0.02) = 0.000% HA SER 48 - HB2 PHE 72 17.71 +/- 0.82 0.004% * 0.0806% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 A, kept. Peak 2883 (4.03, 2.28, 40.30 ppm): 8 chemical-shift based assignments, quality = 0.152, support = 1.48, residual support = 2.95: HA VAL 18 - HB3 PHE 72 3.13 +/- 0.86 96.928% * 61.4481% (0.15 1.00 1.48 2.95) = 99.830% kept HA1 GLY 16 - HB3 PHE 72 7.56 +/- 1.36 1.488% * 3.4475% (0.63 1.00 0.02 0.02) = 0.086% HA VAL 70 - HB3 PHE 72 7.60 +/- 0.57 1.429% * 2.8796% (0.53 1.00 0.02 35.86) = 0.069% T HA LYS+ 33 - HB3 PHE 72 14.19 +/- 0.97 0.024% * 14.6535% (0.27 10.00 0.02 0.02) = 0.006% HA GLN 116 - HB3 PHE 72 14.18 +/- 1.04 0.084% * 2.8796% (0.53 1.00 0.02 0.02) = 0.004% T HA GLU- 29 - HB3 PHE 72 15.36 +/- 0.59 0.017% * 9.3955% (0.17 10.00 0.02 0.02) = 0.003% HB2 SER 37 - HB3 PHE 72 13.76 +/- 1.21 0.025% * 4.6536% (0.85 1.00 0.02 0.02) = 0.002% HB2 SER 82 - HB3 PHE 72 20.43 +/- 0.96 0.004% * 0.6425% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 2 structures by 0.16 A, kept. Not enough quality. Peak unassigned. Peak 2884 (6.69, 2.28, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 4.56, residual support = 85.9: O T QD PHE 72 - HB3 PHE 72 2.40 +/- 0.12 99.479% * 99.0530% (0.87 10.00 4.56 85.92) = 100.000% kept T QE PHE 45 - HB3 PHE 72 10.25 +/- 0.71 0.020% * 0.9164% (0.80 10.00 0.02 0.02) = 0.000% HZ PHE 72 - HB3 PHE 72 5.84 +/- 0.00 0.501% * 0.0306% (0.27 1.00 0.02 85.92) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2885 (6.69, 2.83, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 4.34, residual support = 85.9: O T QD PHE 72 - HB2 PHE 72 2.46 +/- 0.14 99.394% * 99.8767% (0.83 10.00 4.34 85.92) = 100.000% kept HZ PHE 72 - HB2 PHE 72 5.84 +/- 0.00 0.585% * 0.0309% (0.26 1.00 0.02 85.92) = 0.000% QE PHE 45 - HB2 PHE 72 10.40 +/- 0.61 0.021% * 0.0924% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2886 (9.37, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.79, support = 5.05, residual support = 85.9: O HN PHE 72 - HB2 PHE 72 3.05 +/- 0.57 99.984% * 99.7634% (0.79 5.05 85.92) = 100.000% kept HN LEU 104 - HB2 PHE 72 14.19 +/- 0.36 0.016% * 0.2366% (0.47 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.08 A, kept. Peak 2887 (2.03, 5.57, 52.40 ppm): 12 chemical-shift based assignments, quality = 0.801, support = 0.0195, residual support = 3.22: HB2 GLN 30 - HA LEU 73 7.02 +/- 0.51 39.146% * 10.7462% (0.80 0.02 4.02) = 41.116% kept HG3 GLN 30 - HA LEU 73 7.38 +/- 0.61 29.992% * 13.3017% (0.99 0.02 4.02) = 38.992% kept HB2 GLN 17 - HA LEU 73 7.81 +/- 0.47 21.533% * 6.5324% (0.49 0.02 0.02) = 13.748% kept QB GLU- 15 - HA LEU 73 9.76 +/- 0.67 6.043% * 6.5324% (0.49 0.02 0.02) = 3.858% kept HB3 PRO 68 - HA LEU 73 13.94 +/- 1.54 0.821% * 11.6413% (0.87 0.02 0.02) = 0.934% HB ILE 119 - HA LEU 73 15.60 +/- 0.64 0.334% * 10.7462% (0.80 0.02 0.02) = 0.351% HB2 PRO 93 - HA LEU 73 13.12 +/- 1.04 1.033% * 2.9879% (0.22 0.02 0.02) = 0.302% HB3 GLU- 25 - HA LEU 73 14.51 +/- 0.45 0.501% * 4.1422% (0.31 0.02 0.02) = 0.203% HB3 GLU- 100 - HA LEU 73 17.60 +/- 1.27 0.170% * 11.6413% (0.87 0.02 0.02) = 0.194% HB VAL 108 - HA LEU 73 16.70 +/- 1.00 0.233% * 7.5980% (0.57 0.02 0.02) = 0.173% HB2 ARG+ 54 - HA LEU 73 18.37 +/- 1.27 0.136% * 6.5324% (0.49 0.02 0.02) = 0.087% HB2 LYS+ 111 - HA LEU 73 20.84 +/- 0.47 0.058% * 7.5980% (0.57 0.02 0.02) = 0.043% Distance limit 3.63 A violated in 20 structures by 2.36 A, eliminated. Peak unassigned. Peak 2888 (8.49, 5.57, 52.40 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.51, residual support = 40.7: O HN LYS+ 74 - HA LEU 73 2.48 +/- 0.08 99.970% * 98.7492% (0.69 5.51 40.72) = 100.000% kept HN THR 46 - HA LEU 73 9.69 +/- 0.30 0.029% * 0.1452% (0.28 0.02 0.02) = 0.000% HN MET 11 - HA LEU 73 20.40 +/- 2.38 0.000% * 0.5040% (0.97 0.02 0.02) = 0.000% HN LYS+ 112 - HA LEU 73 20.08 +/- 0.52 0.000% * 0.5210% (1.00 0.02 0.02) = 0.000% HN MET 92 - HA LEU 73 17.54 +/- 0.46 0.001% * 0.0806% (0.15 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 2889 (8.96, 5.57, 52.40 ppm): 4 chemical-shift based assignments, quality = 0.665, support = 5.36, residual support = 131.1: O HN LEU 73 - HA LEU 73 2.91 +/- 0.02 20.020% * 92.9509% (0.80 6.30 166.09) = 78.292% kept HN ILE 19 - HA LEU 73 2.28 +/- 0.26 79.885% * 6.4585% (0.18 2.00 4.72) = 21.706% kept HN VAL 42 - HA LEU 73 7.31 +/- 0.40 0.094% * 0.2953% (0.80 0.02 2.41) = 0.001% HN LYS+ 106 - HA LEU 73 16.77 +/- 0.30 0.001% * 0.2953% (0.80 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2890 (8.97, 1.70, 46.21 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 6.11, residual support = 166.1: O HN LEU 73 - HB2 LEU 73 3.26 +/- 0.28 98.489% * 98.8166% (0.38 6.11 166.09) = 99.995% kept HN VAL 42 - HB2 LEU 73 6.62 +/- 0.72 1.503% * 0.3235% (0.38 0.02 2.41) = 0.005% HN LYS+ 106 - HB2 LEU 73 15.82 +/- 0.51 0.008% * 0.8600% (1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 2891 (4.68, 1.70, 46.21 ppm): 3 chemical-shift based assignments, quality = 0.799, support = 1.99, residual support = 8.23: HA VAL 43 - HB2 LEU 73 3.95 +/- 0.49 97.919% * 87.9406% (0.80 1.00 2.00 8.25) = 99.742% kept T HA HIS 22 - HB2 LEU 73 8.32 +/- 0.72 2.022% * 10.9828% (1.00 10.00 0.02 0.02) = 0.257% HA ASN 69 - HB2 LEU 73 13.95 +/- 0.29 0.059% * 1.0765% (0.98 1.00 0.02 0.02) = 0.001% Distance limit 3.82 A violated in 4 structures by 0.28 A, kept. Peak 2892 (8.50, 1.38, 46.21 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 5.37, residual support = 40.7: HN LYS+ 74 - HB3 LEU 73 2.94 +/- 0.21 99.986% * 97.4654% (0.25 5.37 40.72) = 100.000% kept HN ASP- 78 - HB3 LEU 73 13.47 +/- 0.36 0.011% * 0.5983% (0.41 0.02 0.02) = 0.000% HN MET 11 - HB3 LEU 73 20.20 +/- 2.87 0.002% * 0.8240% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - HB3 LEU 73 21.53 +/- 0.51 0.001% * 1.1123% (0.76 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 2893 (8.96, 1.44, 27.31 ppm): 20 chemical-shift based assignments, quality = 0.787, support = 5.6, residual support = 163.3: HN LEU 73 - HG LEU 73 3.05 +/- 0.28 67.968% * 77.8352% (0.80 5.67 166.09) = 97.098% kept HN ILE 19 - HG12 ILE 19 3.89 +/- 0.25 16.493% * 5.2539% (0.06 5.36 127.93) = 1.590% kept HN VAL 42 - HG LEU 73 4.72 +/- 0.49 5.398% * 10.2928% (0.80 0.75 2.41) = 1.020% kept HN VAL 42 - HG LEU 40 5.92 +/- 1.09 2.674% * 5.7692% (0.15 2.25 1.19) = 0.283% HN ILE 19 - HG LEU 73 4.80 +/- 0.48 6.869% * 0.0600% (0.18 0.02 4.72) = 0.008% HN LEU 73 - HG12 ILE 19 7.51 +/- 0.40 0.314% * 0.0896% (0.26 0.02 4.72) = 0.001% HN VAL 42 - HG12 ILE 19 10.04 +/- 0.61 0.054% * 0.0896% (0.26 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 40 10.16 +/- 1.23 0.060% * 0.0512% (0.15 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 11.15 +/- 0.32 0.030% * 0.0512% (0.15 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 80 11.16 +/- 0.90 0.035% * 0.0334% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 15.65 +/- 0.47 0.004% * 0.2745% (0.80 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 13.36 +/- 0.97 0.011% * 0.0334% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 115 10.77 +/- 0.87 0.045% * 0.0076% (0.02 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 13.16 +/- 1.08 0.011% * 0.0112% (0.03 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 12.53 +/- 0.86 0.017% * 0.0073% (0.02 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 115 14.46 +/- 1.32 0.008% * 0.0076% (0.02 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 21.22 +/- 0.67 0.001% * 0.0896% (0.26 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 19.10 +/- 1.18 0.001% * 0.0334% (0.10 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 115 15.63 +/- 1.33 0.005% * 0.0076% (0.02 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 115 17.08 +/- 1.11 0.003% * 0.0017% (0.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2894 (8.13, 1.44, 27.31 ppm): 10 chemical-shift based assignments, quality = 0.22, support = 0.02, residual support = 0.02: HN LEU 71 - HG LEU 73 6.64 +/- 0.18 15.710% * 15.0226% (0.28 0.02 0.02) = 42.265% kept HN LEU 71 - HG LEU 40 5.15 +/- 0.66 68.272% * 2.8008% (0.05 0.02 0.02) = 34.243% kept HN THR 26 - HG LEU 80 7.18 +/- 0.88 12.609% * 5.4916% (0.10 0.02 0.02) = 12.401% kept HN THR 26 - HG LEU 73 10.62 +/- 0.45 0.992% * 45.1304% (0.84 0.02 0.02) = 8.018% kept HN THR 26 - HG12 ILE 19 11.72 +/- 0.57 0.582% * 14.7389% (0.27 0.02 0.02) = 1.537% kept HN LEU 71 - HG12 ILE 19 9.79 +/- 0.72 1.680% * 4.9061% (0.09 0.02 0.02) = 1.476% kept HN THR 26 - HG LEU 40 19.66 +/- 1.24 0.021% * 8.4139% (0.16 0.02 0.02) = 0.032% HN LEU 71 - HG LEU 80 16.59 +/- 0.81 0.067% * 1.8280% (0.03 0.02 0.02) = 0.022% HN LEU 71 - HG LEU 115 17.02 +/- 1.10 0.061% * 0.4165% (0.01 0.02 0.02) = 0.005% HN THR 26 - HG LEU 115 26.12 +/- 1.39 0.005% * 1.2512% (0.02 0.02 0.02) = 0.001% Distance limit 3.83 A violated in 13 structures by 0.96 A, eliminated. Peak unassigned. Peak 2895 (8.97, 0.78, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 7.85, residual support = 166.1: HN LEU 73 - QD2 LEU 73 2.31 +/- 0.71 95.408% * 98.6809% (0.38 7.85 166.09) = 99.988% kept HN VAL 42 - QD2 LEU 73 3.96 +/- 0.75 4.333% * 0.2514% (0.38 0.02 2.41) = 0.012% HN LYS+ 106 - HG3 LYS+ 121 7.42 +/- 0.66 0.245% * 0.2279% (0.34 0.02 0.02) = 0.001% HN LYS+ 106 - QD2 LEU 73 12.70 +/- 1.43 0.005% * 0.6684% (1.00 0.02 0.02) = 0.000% HN VAL 42 - HG3 LYS+ 121 13.76 +/- 0.99 0.006% * 0.0857% (0.13 0.02 0.02) = 0.000% HN LEU 73 - HG3 LYS+ 121 16.50 +/- 0.99 0.002% * 0.0857% (0.13 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2897 (8.50, 0.78, 24.39 ppm): 8 chemical-shift based assignments, quality = 0.249, support = 5.7, residual support = 40.7: HN LYS+ 74 - QD2 LEU 73 4.07 +/- 0.14 99.778% * 96.7077% (0.25 5.70 40.72) = 99.999% kept HN ASP- 78 - QD2 LEU 73 12.55 +/- 0.79 0.131% * 0.5592% (0.41 0.02 0.02) = 0.001% HN LYS+ 112 - QD2 LEU 73 17.06 +/- 1.10 0.021% * 1.0395% (0.76 0.02 0.02) = 0.000% HN MET 11 - QD2 LEU 73 17.18 +/- 2.46 0.027% * 0.7701% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - HG3 LYS+ 121 15.53 +/- 0.69 0.035% * 0.3545% (0.26 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 LYS+ 121 20.56 +/- 0.98 0.006% * 0.1157% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 121 26.25 +/- 0.75 0.001% * 0.1907% (0.14 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 121 34.07 +/- 2.86 0.000% * 0.2626% (0.19 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.26 A, kept. Peak 2898 (8.50, 1.48, 36.69 ppm): 4 chemical-shift based assignments, quality = 0.2, support = 5.79, residual support = 178.3: O HN LYS+ 74 - HB2 LYS+ 74 2.91 +/- 0.26 99.931% * 97.6440% (0.20 5.79 178.27) = 100.000% kept HN ASP- 78 - HB2 LYS+ 74 10.79 +/- 0.70 0.066% * 0.5562% (0.33 0.02 0.02) = 0.000% HN LYS+ 112 - HB2 LYS+ 74 18.07 +/- 0.77 0.002% * 1.0339% (0.61 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 74 23.06 +/- 2.71 0.001% * 0.7659% (0.45 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.01 A, kept. Peak 2899 (8.51, 1.41, 36.69 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 4.4, residual support = 32.2: HN VAL 75 - HB3 LYS+ 74 4.00 +/- 0.15 99.570% * 98.5273% (0.41 4.40 32.18) = 99.996% kept HN ASP- 78 - HB3 LYS+ 74 9.97 +/- 0.45 0.417% * 0.9454% (0.87 0.02 0.02) = 0.004% HN LYS+ 112 - HB3 LYS+ 74 19.02 +/- 0.64 0.009% * 0.3364% (0.31 0.02 0.02) = 0.000% HN MET 11 - HB3 LYS+ 74 22.90 +/- 2.70 0.004% * 0.1909% (0.18 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 3 structures by 0.42 A, kept. Peak 2900 (8.52, 1.24, 25.23 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 5.68, residual support = 32.2: HN VAL 75 - HG2 LYS+ 74 2.80 +/- 0.69 99.857% * 99.5077% (0.84 5.68 32.18) = 99.999% kept HN ASP- 78 - HG2 LYS+ 74 8.78 +/- 1.02 0.137% * 0.4109% (0.98 0.02 0.02) = 0.001% HN VAL 75 - HG3 LYS+ 111 17.30 +/- 0.54 0.004% * 0.0374% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 19.35 +/- 0.83 0.002% * 0.0439% (0.10 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.05 A, kept. Peak 2901 (0.45, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 0.335, residual support = 0.335: QG1 VAL 75 - HA THR 77 3.60 +/- 0.22 99.970% * 95.5857% (0.84 0.34 0.34) = 99.999% kept QD1 LEU 115 - HA THR 77 14.57 +/- 1.45 0.030% * 4.4143% (0.65 0.02 0.02) = 0.001% Distance limit 3.40 A violated in 2 structures by 0.21 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2902 (8.53, 2.78, 41.22 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.95, residual support = 37.8: O HN ASP- 78 - HB3 ASP- 78 2.25 +/- 0.22 99.983% * 99.5223% (0.95 3.95 37.78) = 100.000% kept HN VAL 75 - HB3 ASP- 78 9.75 +/- 0.22 0.017% * 0.4777% (0.90 0.02 0.15) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 2903 (8.53, 2.91, 41.22 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 4.97, residual support = 37.8: O HN ASP- 78 - HB2 ASP- 78 2.80 +/- 0.25 99.946% * 99.6203% (0.95 4.97 37.78) = 100.000% kept HN VAL 75 - HB2 ASP- 78 9.91 +/- 0.24 0.054% * 0.3797% (0.90 0.02 0.15) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2904 (2.14, 4.27, 58.55 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 54.8: O T HB3 GLU- 79 - HA GLU- 79 2.79 +/- 0.17 99.947% * 99.1581% (1.00 10.00 4.26 54.78) = 100.000% kept T HB2 GLN 90 - HA GLU- 79 11.19 +/- 2.15 0.047% * 0.6014% (0.61 10.00 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 79 17.06 +/- 0.52 0.002% * 0.0794% (0.80 1.00 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 79 15.71 +/- 0.52 0.003% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 79 22.97 +/- 0.38 0.000% * 0.0983% (0.99 1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 79 26.95 +/- 0.48 0.000% * 0.0221% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 2905 (2.38, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 3.56, residual support = 54.8: O QG GLU- 79 - HB3 GLU- 79 2.27 +/- 0.13 99.990% * 97.7567% (0.98 3.56 54.78) = 100.000% kept QG GLU- 79 - HB2 GLN 90 12.00 +/- 1.72 0.007% * 0.2042% (0.36 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 79 17.73 +/- 1.30 0.000% * 0.4286% (0.76 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLN 90 15.64 +/- 0.91 0.001% * 0.0464% (0.08 0.02 0.02) = 0.000% HB3 PHE 97 - HB3 GLU- 79 20.82 +/- 0.53 0.000% * 0.2306% (0.41 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 79 19.11 +/- 0.52 0.000% * 0.1249% (0.22 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 GLU- 79 25.12 +/- 0.79 0.000% * 0.3852% (0.69 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLN 90 19.72 +/- 0.56 0.000% * 0.0857% (0.15 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 79 26.17 +/- 0.65 0.000% * 0.3175% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HB2 GLN 90 23.48 +/- 1.47 0.000% * 0.1592% (0.28 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLN 90 22.67 +/- 1.06 0.000% * 0.1180% (0.21 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLN 90 26.58 +/- 0.54 0.000% * 0.1431% (0.26 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.01 A, kept. Peak 2906 (2.90, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.963, support = 2.45, residual support = 5.98: HB2 ASP- 76 - HB3 GLU- 79 3.55 +/- 0.58 89.145% * 39.6281% (1.00 1.00 2.15 4.22) = 85.178% kept HB2 ASP- 78 - HB3 GLU- 79 5.28 +/- 0.53 10.502% * 58.5286% (0.76 1.00 4.15 16.05) = 14.821% kept T HB2 ASN 28 - HB3 GLU- 79 13.51 +/- 0.64 0.042% * 0.6464% (0.18 10.00 0.02 0.02) = 0.001% HB2 ASP- 78 - HB2 GLN 90 11.12 +/- 2.11 0.193% * 0.1048% (0.28 1.00 0.02 0.02) = 0.000% HB2 ASP- 76 - HB2 GLN 90 12.17 +/- 1.86 0.103% * 0.1368% (0.37 1.00 0.02 0.02) = 0.000% T HB2 ASN 28 - HB2 GLN 90 20.28 +/- 1.01 0.003% * 0.2402% (0.07 10.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 GLU- 79 18.26 +/- 1.47 0.008% * 0.0920% (0.25 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 GLU- 79 25.90 +/- 0.64 0.001% * 0.3562% (0.97 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HB3 GLU- 79 24.72 +/- 0.80 0.001% * 0.0730% (0.20 1.00 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLN 90 30.12 +/- 0.81 0.000% * 0.1324% (0.36 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLN 90 24.58 +/- 1.55 0.001% * 0.0342% (0.09 1.00 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLN 90 26.31 +/- 0.94 0.001% * 0.0271% (0.07 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.03 A, kept. Peak 2907 (4.26, 2.14, 31.53 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 4.26, residual support = 54.8: O T HA GLU- 79 - HB3 GLU- 79 2.79 +/- 0.17 92.686% * 98.8585% (0.80 10.00 4.26 54.78) = 99.999% kept HB THR 77 - HB2 GLN 90 5.44 +/- 1.91 6.160% * 0.0142% (0.11 1.00 0.02 0.02) = 0.001% T HA GLU- 79 - HB2 GLN 90 11.19 +/- 2.15 0.042% * 0.3673% (0.30 10.00 0.02 0.02) = 0.000% HA SER 85 - HB2 GLN 90 6.15 +/- 0.51 0.927% * 0.0142% (0.11 1.00 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 79 8.39 +/- 0.35 0.139% * 0.0381% (0.31 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 79 12.65 +/- 0.49 0.012% * 0.0381% (0.31 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 12.43 +/- 0.41 0.013% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 16.07 +/- 0.56 0.003% * 0.1210% (0.98 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 17.53 +/- 0.63 0.002% * 0.1168% (0.95 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 15.32 +/- 0.93 0.004% * 0.0434% (0.35 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 13.19 +/- 0.50 0.009% * 0.0114% (0.09 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 17.24 +/- 0.77 0.002% * 0.0450% (0.36 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 20.58 +/- 0.54 0.001% * 0.0508% (0.41 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 23.84 +/- 0.56 0.000% * 0.1071% (0.87 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 18.83 +/- 0.69 0.001% * 0.0189% (0.15 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 26.74 +/- 4.21 0.000% * 0.0275% (0.22 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 27.66 +/- 0.45 0.000% * 0.0398% (0.32 1.00 0.02 0.02) = 0.000% HA SER 117 - HB3 GLU- 79 27.96 +/- 0.50 0.000% * 0.0343% (0.28 1.00 0.02 0.02) = 0.000% HA SER 117 - HB2 GLN 90 24.18 +/- 1.12 0.000% * 0.0128% (0.10 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 36.53 +/- 3.67 0.000% * 0.0102% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2908 (4.47, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.269, support = 3.95, residual support = 89.3: O T HA GLN 90 - HB2 GLN 90 2.60 +/- 0.21 95.955% * 87.0195% (0.27 10.00 3.96 89.67) = 99.553% kept HA ALA 91 - HB2 GLN 90 4.71 +/- 0.46 3.952% * 9.4701% (0.18 1.00 3.25 32.58) = 0.446% T HA GLN 90 - HB3 GLU- 79 10.40 +/- 1.75 0.044% * 2.3420% (0.73 10.00 0.02 0.02) = 0.001% HA TRP 27 - HB3 GLU- 79 9.98 +/- 0.42 0.033% * 0.0897% (0.28 1.00 0.02 0.02) = 0.000% HA ALA 91 - HB3 GLU- 79 13.60 +/- 1.02 0.006% * 0.1570% (0.49 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 14.16 +/- 0.88 0.004% * 0.1001% (0.31 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 15.10 +/- 1.27 0.003% * 0.0775% (0.24 1.00 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 18.81 +/- 0.68 0.001% * 0.2694% (0.84 1.00 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 20.43 +/- 0.56 0.000% * 0.2086% (0.65 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 21.48 +/- 0.61 0.000% * 0.1697% (0.53 1.00 0.02 0.02) = 0.000% HA TRP 27 - HB2 GLN 90 17.90 +/- 1.19 0.001% * 0.0333% (0.10 1.00 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 19.60 +/- 0.70 0.001% * 0.0630% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2909 (2.90, 2.31, 31.53 ppm): 6 chemical-shift based assignments, quality = 0.959, support = 2.31, residual support = 6.21: HB2 ASP- 76 - HB2 GLU- 79 2.58 +/- 0.49 88.404% * 39.1417% (1.00 1.98 4.22) = 83.211% kept HB2 ASP- 78 - HB2 GLU- 79 4.21 +/- 0.75 11.591% * 60.2288% (0.76 3.97 16.05) = 16.788% kept HB2 ASN 28 - HB2 GLU- 79 14.55 +/- 0.70 0.004% * 0.0694% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLU- 79 18.81 +/- 1.72 0.001% * 0.0989% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLU- 79 26.15 +/- 0.70 0.000% * 0.3827% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLU- 79 24.46 +/- 0.90 0.000% * 0.0785% (0.20 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2910 (8.07, 2.31, 31.53 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 5.3, residual support = 48.0: HN LEU 80 - HB2 GLU- 79 3.04 +/- 0.69 99.898% * 98.4950% (0.61 5.30 47.98) = 100.000% kept HN SER 85 - HB2 GLU- 79 10.51 +/- 0.59 0.083% * 0.2983% (0.49 0.02 0.02) = 0.000% HN CYS 53 - HB2 GLU- 79 14.51 +/- 0.56 0.013% * 0.2300% (0.38 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLU- 79 17.71 +/- 0.71 0.004% * 0.5316% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLU- 79 19.61 +/- 0.72 0.002% * 0.4450% (0.73 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.13 A, kept. Peak 2911 (8.07, 2.14, 31.53 ppm): 10 chemical-shift based assignments, quality = 0.607, support = 5.45, residual support = 48.0: HN LEU 80 - HB3 GLU- 79 2.21 +/- 0.56 99.232% * 97.8710% (0.61 5.45 47.98) = 99.999% kept HN SER 85 - HB2 GLN 90 6.85 +/- 0.86 0.713% * 0.1072% (0.18 0.02 0.02) = 0.001% HN SER 85 - HB3 GLU- 79 10.15 +/- 0.48 0.019% * 0.2884% (0.49 0.02 0.02) = 0.000% HN LEU 80 - HB2 GLN 90 11.64 +/- 1.78 0.026% * 0.1335% (0.23 0.02 0.02) = 0.000% HN CYS 53 - HB3 GLU- 79 15.49 +/- 0.58 0.003% * 0.2224% (0.38 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 16.85 +/- 0.52 0.001% * 0.5139% (0.87 0.02 0.02) = 0.000% HN CYS 53 - HB2 GLN 90 13.68 +/- 0.74 0.005% * 0.0826% (0.14 0.02 0.02) = 0.000% HN ALA 34 - HB3 GLU- 79 18.95 +/- 0.42 0.001% * 0.4302% (0.73 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 23.10 +/- 0.79 0.000% * 0.1910% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLN 90 24.55 +/- 0.67 0.000% * 0.1599% (0.27 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.01 A, kept. Peak 2912 (8.61, 2.14, 31.53 ppm): 8 chemical-shift based assignments, quality = 0.225, support = 5.58, residual support = 89.7: O HN GLN 90 - HB2 GLN 90 3.98 +/- 0.16 97.230% * 95.2362% (0.23 5.58 89.67) = 99.990% kept HE1 HIS 22 - HB3 GLU- 79 8.24 +/- 1.32 2.177% * 0.2336% (0.15 0.02 0.02) = 0.005% HN GLN 90 - HB3 GLU- 79 11.45 +/- 1.71 0.279% * 0.9183% (0.61 0.02 0.02) = 0.003% HN GLY 109 - HB2 GLN 90 10.90 +/- 1.17 0.275% * 0.5045% (0.33 0.02 0.02) = 0.001% HN GLY 109 - HB3 GLU- 79 17.64 +/- 0.74 0.014% * 1.3578% (0.90 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLU- 79 21.92 +/- 0.73 0.004% * 1.2123% (0.80 0.02 0.02) = 0.000% HN ILE 103 - HB2 GLN 90 19.76 +/- 0.81 0.007% * 0.4504% (0.30 0.02 0.02) = 0.000% HE1 HIS 22 - HB2 GLN 90 18.87 +/- 2.66 0.016% * 0.0868% (0.06 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.17 A, kept. Peak 2913 (8.07, 2.38, 37.37 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 5.04, residual support = 48.0: HN LEU 80 - QG GLU- 79 2.61 +/- 0.54 99.940% * 98.4185% (0.61 5.04 47.98) = 100.000% kept HN SER 85 - QG GLU- 79 10.05 +/- 0.51 0.044% * 0.3135% (0.49 0.02 0.02) = 0.000% HN CYS 53 - QG GLU- 79 14.90 +/- 1.06 0.011% * 0.2417% (0.38 0.02 0.02) = 0.000% HN GLN 32 - QG GLU- 79 15.65 +/- 0.77 0.004% * 0.5586% (0.87 0.02 0.02) = 0.000% HN ALA 34 - QG GLU- 79 17.69 +/- 0.79 0.002% * 0.4676% (0.73 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.02 A, kept. Peak 2914 (8.06, 4.27, 58.55 ppm): 4 chemical-shift based assignments, quality = 0.278, support = 5.39, residual support = 48.0: O HN LEU 80 - HA GLU- 79 3.08 +/- 0.28 99.885% * 97.1392% (0.28 5.39 47.98) = 99.999% kept HN SER 85 - HA GLU- 79 9.63 +/- 0.48 0.112% * 1.0820% (0.84 0.02 0.02) = 0.001% HN GLN 32 - HA GLU- 79 18.93 +/- 0.28 0.002% * 1.2926% (1.00 0.02 0.02) = 0.000% HN ALA 34 - HA GLU- 79 21.25 +/- 0.33 0.001% * 0.4862% (0.38 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.09 A, kept. Peak 2915 (1.40, 0.59, 24.39 ppm): 15 chemical-shift based assignments, quality = 0.587, support = 4.41, residual support = 82.4: O HG LEU 80 - QD2 LEU 80 2.11 +/- 0.02 78.168% * 23.3305% (0.34 1.00 3.96 82.38) = 53.228% kept O HB2 LEU 80 - QD2 LEU 80 2.74 +/- 0.40 21.741% * 73.7054% (0.87 1.00 4.92 82.38) = 46.770% kept T HB3 LEU 73 - QD2 LEU 80 7.45 +/- 0.79 0.045% * 0.8614% (0.25 10.00 0.02 0.02) = 0.001% HB3 LYS+ 74 - QD2 LEU 80 8.03 +/- 0.97 0.031% * 0.3386% (0.98 1.00 0.02 0.02) = 0.000% QB LEU 98 - QD2 LEU 80 11.42 +/- 0.73 0.003% * 0.3334% (0.97 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 80 11.02 +/- 0.76 0.004% * 0.1549% (0.45 1.00 0.02 0.02) = 0.000% HB VAL 42 - QD2 LEU 80 12.21 +/- 0.78 0.002% * 0.1066% (0.31 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 80 16.18 +/- 2.49 0.001% * 0.2640% (0.76 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 80 13.46 +/- 1.37 0.001% * 0.1297% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 80 13.65 +/- 0.64 0.001% * 0.1297% (0.38 1.00 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 80 13.14 +/- 0.58 0.001% * 0.0684% (0.20 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 80 20.27 +/- 1.00 0.000% * 0.3334% (0.97 1.00 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 80 18.07 +/- 0.85 0.000% * 0.1066% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 80 17.78 +/- 1.22 0.000% * 0.0769% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 80 21.43 +/- 0.69 0.000% * 0.0605% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 2916 (4.82, 0.59, 24.39 ppm): 5 chemical-shift based assignments, quality = 0.934, support = 5.28, residual support = 42.8: HA THR 23 - QD2 LEU 80 2.76 +/- 0.58 56.631% * 45.8058% (0.99 4.56 9.28) = 54.076% kept HA LEU 80 - QD2 LEU 80 2.96 +/- 0.87 40.946% * 53.7940% (0.87 6.12 82.38) = 45.917% kept HB THR 23 - QD2 LEU 80 4.57 +/- 0.44 2.352% * 0.1471% (0.73 0.02 9.28) = 0.007% HA ASP- 78 - QD2 LEU 80 8.16 +/- 0.59 0.071% * 0.1622% (0.80 0.02 1.31) = 0.000% HA ASP- 105 - QD2 LEU 80 17.10 +/- 0.80 0.001% * 0.0908% (0.45 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.05 A, kept. Peak 2917 (7.32, 0.59, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.416, support = 3.52, residual support = 14.8: HN THR 23 - QD2 LEU 80 3.04 +/- 0.76 81.048% * 24.4722% (0.41 2.99 9.28) = 72.916% kept HN LYS+ 81 - QD2 LEU 80 4.83 +/- 0.75 16.885% * 39.3504% (0.38 5.28 32.37) = 24.427% kept HE3 TRP 27 - QD2 LEU 80 5.92 +/- 0.57 2.030% * 35.6006% (0.92 1.94 4.03) = 2.657% kept QE PHE 95 - QD2 LEU 80 11.71 +/- 0.78 0.032% * 0.1782% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 80 17.41 +/- 0.74 0.003% * 0.3448% (0.87 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 80 17.93 +/- 0.87 0.002% * 0.0538% (0.14 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.02 A, kept. Peak 2918 (9.19, 0.59, 24.39 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 3.17, residual support = 11.6: HN VAL 24 - QD2 LEU 80 2.80 +/- 0.42 99.925% * 99.5467% (0.31 3.17 11.61) = 100.000% kept HN VAL 43 - QD2 LEU 80 10.15 +/- 0.66 0.075% * 0.4533% (0.22 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2919 (7.32, 0.56, 25.66 ppm): 12 chemical-shift based assignments, quality = 0.251, support = 3.91, residual support = 24.0: HN LYS+ 81 - QD1 LEU 80 4.34 +/- 0.70 32.755% * 74.3044% (0.24 5.31 32.37) = 63.589% kept HN THR 23 - QD1 LEU 80 3.63 +/- 0.62 61.590% * 22.5764% (0.27 1.47 9.28) = 36.329% kept HE3 TRP 27 - QD1 LEU 80 6.86 +/- 1.43 3.389% * 0.6879% (0.60 0.02 4.03) = 0.061% HE3 TRP 27 - QD2 LEU 98 6.96 +/- 1.23 1.870% * 0.3943% (0.34 0.02 0.02) = 0.019% QE PHE 95 - QD2 LEU 98 9.38 +/- 0.66 0.216% * 0.1915% (0.17 0.02 0.02) = 0.001% QE PHE 95 - QD1 LEU 80 12.03 +/- 1.48 0.064% * 0.3341% (0.29 0.02 0.02) = 0.001% HN THR 23 - QD2 LEU 98 12.42 +/- 1.06 0.040% * 0.1756% (0.15 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 98 15.57 +/- 0.87 0.010% * 0.3705% (0.32 0.02 0.02) = 0.000% QD PHE 55 - QD1 LEU 80 17.54 +/- 1.56 0.006% * 0.6464% (0.56 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 98 13.78 +/- 0.54 0.020% * 0.1603% (0.14 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 98 12.51 +/- 0.67 0.037% * 0.0578% (0.05 0.02 0.02) = 0.000% HN LEU 67 - QD1 LEU 80 18.55 +/- 1.56 0.004% * 0.1008% (0.09 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.14 A, kept. Peak 2920 (7.30, 1.56, 25.02 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 4.99, residual support = 100.0: HN LYS+ 81 - QG LYS+ 81 2.20 +/- 0.24 99.959% * 98.5744% (0.87 4.99 100.00) = 100.000% kept HE3 TRP 27 - HG2 LYS+ 33 9.04 +/- 0.32 0.024% * 0.0978% (0.21 0.02 0.02) = 0.000% HE3 TRP 27 - QG LYS+ 81 12.56 +/- 0.48 0.003% * 0.2043% (0.45 0.02 0.02) = 0.000% QD PHE 60 - QG LYS+ 81 14.43 +/- 0.25 0.002% * 0.2397% (0.53 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 33 13.32 +/- 1.09 0.003% * 0.1148% (0.25 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 106 11.96 +/- 1.08 0.005% * 0.0527% (0.12 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 18.07 +/- 0.79 0.000% * 0.1710% (0.38 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 15.29 +/- 0.76 0.001% * 0.0449% (0.10 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 15.96 +/- 0.77 0.001% * 0.0376% (0.08 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 20.85 +/- 0.76 0.000% * 0.1892% (0.42 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 18.81 +/- 0.87 0.000% * 0.0870% (0.19 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 33 16.38 +/- 1.60 0.001% * 0.0295% (0.06 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 25.11 +/- 1.28 0.000% * 0.0819% (0.18 0.02 0.02) = 0.000% HN LYS+ 66 - QG LYS+ 81 23.86 +/- 0.35 0.000% * 0.0617% (0.14 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 106 19.46 +/- 0.64 0.000% * 0.0136% (0.03 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2921 (8.00, 1.56, 25.02 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 0.726, residual support = 1.45: HN GLU- 79 - QG LYS+ 81 3.87 +/- 0.05 99.167% * 93.7182% (0.65 0.73 1.45) = 99.994% kept HN VAL 70 - HG2 LYS+ 33 10.26 +/- 1.76 0.460% * 0.7855% (0.20 0.02 0.02) = 0.004% HN THR 94 - QG LYS+ 81 11.60 +/- 0.44 0.141% * 0.9951% (0.25 0.02 0.02) = 0.002% HN THR 94 - HG2 LYS+ 106 10.91 +/- 0.43 0.204% * 0.2190% (0.05 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 33 20.92 +/- 0.49 0.004% * 1.2361% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 106 19.21 +/- 0.68 0.007% * 0.5680% (0.14 0.02 0.02) = 0.000% HN VAL 70 - QG LYS+ 81 23.33 +/- 0.40 0.002% * 1.6407% (0.41 0.02 0.02) = 0.000% HN VAL 70 - HG2 LYS+ 106 18.17 +/- 0.47 0.009% * 0.3610% (0.09 0.02 0.02) = 0.000% HN THR 94 - HG2 LYS+ 33 20.21 +/- 0.85 0.005% * 0.4764% (0.12 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.16 A, kept. Peak 2922 (7.32, 1.87, 32.96 ppm): 12 chemical-shift based assignments, quality = 0.375, support = 5.22, residual support = 100.0: O HN LYS+ 81 - QB LYS+ 81 2.45 +/- 0.13 98.996% * 96.8876% (0.38 5.22 100.00) = 99.999% kept QD PHE 55 - HB3 PRO 52 6.17 +/- 1.09 0.944% * 0.0984% (0.10 0.02 0.02) = 0.001% HN THR 23 - QB LYS+ 81 10.54 +/- 0.47 0.018% * 0.4065% (0.41 0.02 0.02) = 0.000% HE3 TRP 27 - QB LYS+ 81 12.97 +/- 0.44 0.005% * 0.9127% (0.92 0.02 0.02) = 0.000% QE PHE 95 - HB3 PRO 52 9.53 +/- 0.77 0.034% * 0.0508% (0.05 0.02 0.02) = 0.000% QE PHE 95 - QB LYS+ 81 14.87 +/- 0.31 0.002% * 0.4433% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QB LYS+ 81 18.99 +/- 0.68 0.000% * 0.8576% (0.87 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 PRO 52 21.58 +/- 0.49 0.000% * 0.1047% (0.11 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PRO 52 18.90 +/- 0.77 0.001% * 0.0426% (0.04 0.02 0.02) = 0.000% HN LEU 67 - QB LYS+ 81 24.67 +/- 0.30 0.000% * 0.1338% (0.14 0.02 0.02) = 0.000% HN THR 23 - HB3 PRO 52 21.96 +/- 0.49 0.000% * 0.0466% (0.05 0.02 0.02) = 0.000% HN LEU 67 - HB3 PRO 52 22.73 +/- 0.70 0.000% * 0.0153% (0.02 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.00 A, kept. Peak 2923 (7.30, 4.10, 60.05 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 5.31, residual support = 100.0: O HN LYS+ 81 - HA LYS+ 81 2.79 +/- 0.05 99.982% * 99.3588% (0.87 5.31 100.00) = 100.000% kept HE3 TRP 27 - HA LYS+ 81 12.58 +/- 0.43 0.012% * 0.1936% (0.45 0.02 0.02) = 0.000% QD PHE 60 - HA LYS+ 81 14.94 +/- 0.26 0.004% * 0.2272% (0.53 0.02 0.02) = 0.000% QD PHE 55 - HA LYS+ 81 19.40 +/- 0.78 0.001% * 0.1620% (0.38 0.02 0.02) = 0.000% HN LYS+ 66 - HA LYS+ 81 25.38 +/- 0.37 0.000% * 0.0584% (0.14 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2924 (4.83, 1.56, 25.02 ppm): 15 chemical-shift based assignments, quality = 0.739, support = 2.62, residual support = 13.3: HA ASP- 78 - QG LYS+ 81 3.68 +/- 0.53 71.225% * 36.0125% (0.98 1.10 0.64) = 60.153% kept HA LEU 80 - QG LYS+ 81 4.39 +/- 0.24 27.388% * 62.0214% (0.38 4.93 32.37) = 39.836% kept HA THR 23 - QG LYS+ 81 8.18 +/- 0.59 0.798% * 0.5126% (0.76 0.02 0.02) = 0.010% HA PHE 45 - QG LYS+ 81 9.16 +/- 0.32 0.320% * 0.1035% (0.15 0.02 0.02) = 0.001% HB THR 23 - QG LYS+ 81 10.40 +/- 0.62 0.177% * 0.1673% (0.25 0.02 0.02) = 0.001% HA THR 23 - HG2 LYS+ 33 15.87 +/- 0.92 0.013% * 0.2454% (0.37 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 33 14.78 +/- 1.43 0.022% * 0.0801% (0.12 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 106 13.55 +/- 0.57 0.032% * 0.0228% (0.03 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 33 18.44 +/- 0.97 0.005% * 0.1205% (0.18 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 106 20.42 +/- 0.64 0.003% * 0.1447% (0.22 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 33 17.36 +/- 0.56 0.007% * 0.0496% (0.07 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 106 18.50 +/- 0.96 0.005% * 0.0554% (0.08 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 33 24.29 +/- 0.48 0.001% * 0.3148% (0.47 0.02 0.02) = 0.000% HA THR 23 - HG2 LYS+ 106 21.27 +/- 0.89 0.002% * 0.1128% (0.17 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 106 22.69 +/- 1.04 0.002% * 0.0368% (0.05 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.01 A, kept. Peak 2925 (9.48, 3.99, 61.93 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 2926 (8.66, 3.85, 61.93 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 3.42, residual support = 33.5: O HN SER 82 - HB3 SER 82 2.45 +/- 0.40 100.000% * 97.2908% (0.41 3.42 33.50) = 100.000% kept HN GLY 16 - HB3 SER 82 24.64 +/- 1.11 0.000% * 1.3546% (0.98 0.02 0.02) = 0.000% HN SER 117 - HB3 SER 82 27.54 +/- 0.55 0.000% * 1.3546% (0.98 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2927 (6.62, 3.99, 61.93 ppm): 12 chemical-shift based assignments, quality = 0.317, support = 3.89, residual support = 17.6: HN VAL 83 - HB2 SER 82 3.31 +/- 0.36 55.535% * 34.1509% (0.24 4.10 21.39) = 49.127% kept O HN TRP 49 - HA SER 48 3.58 +/- 0.06 34.592% * 53.9447% (0.40 3.85 14.58) = 48.337% kept HN CYS 50 - HA SER 48 4.42 +/- 0.20 9.773% * 10.0161% (0.36 0.79 0.02) = 2.536% kept HE22 GLN 30 - HA VAL 70 10.89 +/- 1.68 0.077% * 0.0792% (0.11 0.02 0.02) = 0.000% HE22 GLN 30 - HB2 SER 82 14.74 +/- 1.90 0.009% * 0.2280% (0.32 0.02 0.02) = 0.000% HN TRP 49 - HB2 SER 82 18.51 +/- 1.00 0.002% * 0.5107% (0.72 0.02 0.02) = 0.000% HN CYS 50 - HB2 SER 82 19.03 +/- 0.63 0.002% * 0.4591% (0.65 0.02 0.02) = 0.000% HN VAL 83 - HA SER 48 15.06 +/- 0.69 0.007% * 0.0915% (0.13 0.02 0.02) = 0.000% HE22 GLN 30 - HA SER 48 18.24 +/- 1.60 0.002% * 0.1252% (0.18 0.02 0.02) = 0.000% HN VAL 83 - HA VAL 70 20.74 +/- 0.41 0.001% * 0.0579% (0.08 0.02 0.02) = 0.000% HN CYS 50 - HA VAL 70 24.74 +/- 0.53 0.000% * 0.1594% (0.23 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 70 26.27 +/- 0.36 0.000% * 0.1773% (0.25 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2928 (8.66, 3.99, 61.93 ppm): 9 chemical-shift based assignments, quality = 0.389, support = 4.03, residual support = 33.5: O HN SER 82 - HB2 SER 82 2.76 +/- 0.57 99.766% * 95.2968% (0.39 4.03 33.50) = 99.999% kept HN GLY 16 - HA VAL 70 8.58 +/- 1.56 0.222% * 0.3918% (0.32 0.02 0.02) = 0.001% HN SER 82 - HA SER 48 14.62 +/- 0.78 0.007% * 0.2598% (0.21 0.02 0.02) = 0.000% HN SER 117 - HA VAL 70 17.72 +/- 0.72 0.003% * 0.3918% (0.32 0.02 0.02) = 0.000% HN GLY 16 - HA SER 48 22.68 +/- 0.94 0.001% * 0.6195% (0.51 0.02 0.02) = 0.000% HN GLY 16 - HB2 SER 82 25.39 +/- 1.00 0.000% * 1.1283% (0.93 0.02 0.02) = 0.000% HN SER 117 - HA SER 48 23.96 +/- 0.52 0.000% * 0.6195% (0.51 0.02 0.02) = 0.000% HN SER 117 - HB2 SER 82 27.86 +/- 0.79 0.000% * 1.1283% (0.93 0.02 0.02) = 0.000% HN SER 82 - HA VAL 70 23.30 +/- 0.39 0.000% * 0.1643% (0.14 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2929 (7.56, 1.66, 32.03 ppm): 4 chemical-shift based assignments, quality = 0.437, support = 5.32, residual support = 40.5: HN ALA 84 - HB VAL 83 3.07 +/- 0.18 99.992% * 98.8112% (0.44 5.32 40.47) = 100.000% kept HE21 GLN 32 - HB VAL 83 17.09 +/- 1.62 0.004% * 0.6840% (0.80 0.02 0.02) = 0.000% HN LYS+ 111 - HB VAL 83 18.85 +/- 0.72 0.002% * 0.3712% (0.44 0.02 0.02) = 0.000% HN ILE 56 - HB VAL 83 18.89 +/- 0.80 0.002% * 0.1336% (0.16 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.05 A, kept. Peak 2930 (6.60, 1.66, 32.03 ppm): 3 chemical-shift based assignments, quality = 0.651, support = 4.81, residual support = 86.7: O HN VAL 83 - HB VAL 83 2.26 +/- 0.18 99.998% * 99.2742% (0.65 4.81 86.70) = 100.000% kept HN CYS 50 - HB VAL 83 15.84 +/- 0.71 0.001% * 0.5679% (0.90 0.02 0.02) = 0.000% HN TRP 49 - HB VAL 83 15.84 +/- 0.77 0.001% * 0.1579% (0.25 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2931 (7.61, 3.68, 55.33 ppm): 5 chemical-shift based assignments, quality = 0.937, support = 0.0199, residual support = 0.0199: HZ2 TRP 87 - HA ALA 84 7.55 +/- 0.31 76.533% * 31.7530% (0.96 0.02 0.02) = 80.271% kept HD21 ASN 28 - HA ALA 84 9.91 +/- 0.37 15.174% * 30.7120% (0.93 0.02 0.02) = 15.394% kept QE PHE 60 - HA ALA 84 11.40 +/- 1.00 7.209% * 16.7431% (0.51 0.02 0.02) = 3.987% kept HN ILE 56 - HA ALA 84 16.42 +/- 0.63 0.774% * 8.8482% (0.27 0.02 0.02) = 0.226% HN LEU 63 - HA ALA 84 19.00 +/- 0.29 0.310% * 11.9438% (0.36 0.02 0.02) = 0.122% Distance limit 3.41 A violated in 20 structures by 3.82 A, eliminated. Peak unassigned. Peak 2932 (6.69, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 0.385, residual support = 0.568: QE PHE 45 - HA ALA 84 2.42 +/- 0.44 99.995% * 92.1184% (0.81 0.39 0.57) = 100.000% kept QD PHE 72 - HA ALA 84 14.51 +/- 0.58 0.004% * 5.5271% (0.93 0.02 0.02) = 0.000% HZ PHE 72 - HA ALA 84 18.82 +/- 1.02 0.001% * 2.3545% (0.40 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2933 (1.74, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.913, support = 1.5, residual support = 14.5: HB ILE 89 - HA ALA 84 1.89 +/- 0.08 99.999% * 98.5902% (0.91 1.50 14.51) = 100.000% kept QG1 ILE 56 - HA ALA 84 13.03 +/- 0.99 0.001% * 0.6230% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ALA 84 18.56 +/- 0.42 0.000% * 0.7867% (0.55 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2934 (0.10, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.794, support = 3.17, residual support = 25.5: QD1 ILE 89 - HA ALA 84 3.31 +/- 0.24 54.083% * 53.4886% (0.89 2.96 14.51) = 57.614% kept QG2 VAL 83 - HA ALA 84 3.41 +/- 0.30 45.853% * 46.4137% (0.66 3.45 40.47) = 42.386% kept QD2 LEU 31 - HA ALA 84 10.20 +/- 0.48 0.063% * 0.0977% (0.24 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2935 (-0.06, 3.68, 55.33 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 2.96, residual support = 14.5: HG13 ILE 89 - HA ALA 84 2.36 +/- 0.25 100.000% *100.0000% (0.55 2.96 14.51) = 100.000% kept Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2936 (0.10, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.796, support = 3.59, residual support = 25.3: QD1 ILE 89 - QB ALA 84 4.07 +/- 0.23 49.510% * 58.1926% (0.89 1.00 3.68 14.51) = 58.333% kept QG2 VAL 83 - QB ALA 84 4.05 +/- 0.38 50.249% * 40.9520% (0.66 1.00 3.48 40.47) = 41.663% kept T QD2 LEU 31 - QB ALA 84 9.83 +/- 0.41 0.241% * 0.8554% (0.24 10.00 0.02 0.02) = 0.004% Distance limit 3.74 A violated in 0 structures by 0.01 A, kept. Peak 2937 (-0.06, 1.35, 18.25 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 3.68, residual support = 14.5: HG13 ILE 89 - QB ALA 84 3.80 +/- 0.16 100.000% *100.0000% (0.55 3.68 14.51) = 100.000% kept Distance limit 3.67 A violated in 0 structures by 0.16 A, kept. Peak 2938 (6.86, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.866, support = 0.183, residual support = 0.568: QD PHE 45 - QB ALA 84 2.99 +/- 0.38 99.996% * 96.1449% (0.87 0.18 0.57) = 100.000% kept HD2 HIS 122 - QB ALA 84 17.23 +/- 0.51 0.003% * 2.0495% (0.17 0.02 0.02) = 0.000% HE22 GLN 116 - QB ALA 84 21.67 +/- 0.57 0.001% * 1.8056% (0.15 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.01 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 2939 (6.64, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.728, support = 0.0198, residual support = 0.0198: HN TRP 49 - QB ALA 84 10.74 +/- 0.47 67.176% * 28.9138% (0.59 0.02 0.02) = 56.634% kept HE22 GLN 30 - QB ALA 84 12.38 +/- 1.24 31.733% * 46.0056% (0.93 0.02 0.02) = 42.568% kept HD22 ASN 69 - QB ALA 84 21.54 +/- 1.01 1.091% * 25.0806% (0.51 0.02 0.02) = 0.798% Distance limit 4.09 A violated in 20 structures by 5.94 A, eliminated. Peak unassigned. Peak 2940 (8.05, 3.96, 63.04 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 3.15, residual support = 18.1: O HN SER 85 - QB SER 85 2.17 +/- 0.06 99.987% * 98.6336% (0.99 3.15 18.07) = 100.000% kept HN THR 94 - QB SER 85 12.20 +/- 0.44 0.003% * 0.1406% (0.22 0.02 0.02) = 0.000% HN SER 85 - QB SER 48 13.39 +/- 0.97 0.002% * 0.1526% (0.24 0.02 0.02) = 0.000% HN GLN 32 - QB SER 85 16.98 +/- 0.63 0.000% * 0.5478% (0.87 0.02 0.02) = 0.000% HN THR 94 - QB SER 48 11.38 +/- 0.54 0.005% * 0.0343% (0.05 0.02 0.02) = 0.000% HN THR 94 - QB SER 117 13.19 +/- 0.31 0.002% * 0.0217% (0.03 0.02 0.02) = 0.000% HN ALA 34 - QB SER 85 19.12 +/- 0.55 0.000% * 0.1106% (0.18 0.02 0.02) = 0.000% HN SER 85 - QB SER 117 21.25 +/- 0.69 0.000% * 0.0966% (0.15 0.02 0.02) = 0.000% HN GLN 32 - QB SER 48 22.54 +/- 0.78 0.000% * 0.1336% (0.21 0.02 0.02) = 0.000% HN GLN 32 - QB SER 117 23.92 +/- 0.49 0.000% * 0.0845% (0.13 0.02 0.02) = 0.000% HN ALA 34 - QB SER 48 23.54 +/- 0.74 0.000% * 0.0270% (0.04 0.02 0.02) = 0.000% HN ALA 34 - QB SER 117 21.81 +/- 0.53 0.000% * 0.0171% (0.03 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 2941 (8.30, 3.96, 63.04 ppm): 18 chemical-shift based assignments, quality = 0.867, support = 3.33, residual support = 13.3: HN ASP- 86 - QB SER 85 3.03 +/- 0.13 99.921% * 97.6197% (0.87 3.33 13.31) = 100.000% kept HN GLU- 29 - QB SER 85 14.92 +/- 0.58 0.007% * 0.6619% (0.98 0.02 0.02) = 0.000% HN GLN 30 - QB SER 85 15.77 +/- 0.59 0.005% * 0.5407% (0.80 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 48 15.19 +/- 0.85 0.007% * 0.1428% (0.21 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 117 11.20 +/- 1.03 0.047% * 0.0141% (0.02 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 48 19.49 +/- 0.76 0.002% * 0.1614% (0.24 0.02 0.02) = 0.000% HN GLN 30 - QB SER 48 19.38 +/- 0.78 0.002% * 0.1318% (0.20 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 117 20.61 +/- 0.62 0.001% * 0.0904% (0.13 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 85 21.26 +/- 1.92 0.001% * 0.0914% (0.14 0.02 0.02) = 0.000% HN VAL 18 - QB SER 48 17.05 +/- 0.97 0.003% * 0.0223% (0.03 0.02 0.02) = 0.000% HN VAL 18 - QB SER 85 21.84 +/- 0.42 0.001% * 0.0914% (0.14 0.02 0.02) = 0.000% HN GLN 30 - QB SER 117 23.59 +/- 0.53 0.000% * 0.0834% (0.12 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 85 26.97 +/- 1.45 0.000% * 0.1503% (0.22 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 117 25.27 +/- 0.50 0.000% * 0.1021% (0.15 0.02 0.02) = 0.000% HN VAL 18 - QB SER 117 18.99 +/- 0.51 0.002% * 0.0141% (0.02 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 48 23.94 +/- 1.88 0.001% * 0.0367% (0.05 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 48 23.78 +/- 0.84 0.000% * 0.0223% (0.03 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 117 26.88 +/- 1.12 0.000% * 0.0232% (0.03 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.01 A, kept. Peak 2942 (8.67, 3.96, 63.04 ppm): 6 chemical-shift based assignments, quality = 0.124, support = 3.33, residual support = 17.6: O HN SER 117 - QB SER 117 2.19 +/- 0.05 100.000% * 92.0139% (0.12 3.33 17.57) = 100.000% kept HN SER 117 - QB SER 85 22.43 +/- 0.72 0.000% * 3.5774% (0.80 0.02 0.02) = 0.000% HN GLY 16 - QB SER 85 24.51 +/- 0.88 0.000% * 2.5294% (0.57 0.02 0.02) = 0.000% HN SER 117 - QB SER 48 22.66 +/- 0.52 0.000% * 0.8723% (0.20 0.02 0.02) = 0.000% HN GLY 16 - QB SER 48 22.15 +/- 0.89 0.000% * 0.6168% (0.14 0.02 0.02) = 0.000% HN GLY 16 - QB SER 117 21.01 +/- 0.80 0.000% * 0.3903% (0.09 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2943 (8.05, 4.28, 61.37 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.65, residual support = 18.1: O HN SER 85 - HA SER 85 2.79 +/- 0.04 99.981% * 99.3061% (0.99 3.65 18.07) = 100.000% kept HN THR 94 - HA SER 85 11.80 +/- 0.52 0.018% * 0.1221% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HA SER 85 19.31 +/- 0.45 0.001% * 0.4757% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HA SER 85 21.21 +/- 0.40 0.001% * 0.0960% (0.18 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 2944 (8.31, 2.44, 40.49 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 3.56, residual support = 41.0: O HN ASP- 86 - HB3 ASP- 86 2.77 +/- 0.58 99.946% * 98.1294% (0.95 3.56 40.96) = 100.000% kept HN GLN 30 - HB3 ASP- 86 13.17 +/- 0.60 0.016% * 0.5716% (0.98 0.02 0.02) = 0.000% HN GLU- 29 - HB3 ASP- 86 12.54 +/- 0.53 0.020% * 0.3302% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASP- 86 14.19 +/- 1.17 0.015% * 0.2614% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASP- 86 19.36 +/- 2.59 0.003% * 0.3068% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASP- 86 26.34 +/- 1.80 0.000% * 0.4006% (0.69 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2945 (8.32, 2.94, 40.49 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 4.87, residual support = 41.0: O HN ASP- 86 - HB2 ASP- 86 2.44 +/- 0.29 99.984% * 97.0471% (0.49 4.87 40.96) = 100.000% kept HN LYS+ 99 - HB2 ASP- 86 13.99 +/- 0.45 0.004% * 0.7554% (0.92 0.02 0.02) = 0.000% HN GLN 30 - HB2 ASP- 86 13.01 +/- 0.45 0.005% * 0.4633% (0.57 0.02 0.02) = 0.000% HN GLU- 29 - HB2 ASP- 86 12.53 +/- 0.38 0.007% * 0.1263% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASP- 86 18.82 +/- 2.20 0.001% * 0.7897% (0.97 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASP- 86 25.89 +/- 1.70 0.000% * 0.8183% (1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2946 (7.73, 2.94, 40.49 ppm): 6 chemical-shift based assignments, quality = 0.393, support = 3.58, residual support = 22.3: HD1 TRP 87 - HB2 ASP- 86 3.28 +/- 0.19 94.620% * 39.7174% (0.38 3.60 22.33) = 92.492% kept HE3 TRP 87 - HB2 ASP- 86 5.41 +/- 0.48 5.223% * 58.3905% (0.61 3.28 22.33) = 7.506% kept HN ALA 91 - HB2 ASP- 86 10.81 +/- 0.50 0.081% * 0.5560% (0.95 0.02 0.02) = 0.001% HN TRP 27 - HB2 ASP- 86 11.06 +/- 0.39 0.071% * 0.5672% (0.97 0.02 0.02) = 0.001% HN ALA 61 - HB2 ASP- 86 19.84 +/- 0.56 0.002% * 0.5271% (0.90 0.02 0.02) = 0.000% HN THR 39 - HB2 ASP- 86 19.26 +/- 0.48 0.002% * 0.2416% (0.41 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.05 A, kept. Peak 2947 (3.83, 2.94, 40.49 ppm): 9 chemical-shift based assignments, quality = 0.223, support = 2.25, residual support = 10.7: T HA VAL 83 - HB2 ASP- 86 2.58 +/- 0.40 99.562% * 98.2344% (0.22 10.00 2.25 10.73) = 99.999% kept HB3 SER 82 - HB2 ASP- 86 6.60 +/- 0.67 0.429% * 0.1814% (0.41 1.00 0.02 0.02) = 0.001% HA GLN 30 - HB2 ASP- 86 15.28 +/- 0.49 0.003% * 0.4258% (0.97 1.00 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 ASP- 86 18.89 +/- 0.78 0.001% * 0.3957% (0.90 1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 ASP- 86 20.29 +/- 0.46 0.001% * 0.4073% (0.92 1.00 0.02 0.02) = 0.000% HA GLU- 100 - HB2 ASP- 86 16.05 +/- 0.64 0.002% * 0.0873% (0.20 1.00 0.02 0.02) = 0.000% HB THR 39 - HB2 ASP- 86 18.33 +/- 0.55 0.001% * 0.0681% (0.15 1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 ASP- 86 21.99 +/- 0.68 0.000% * 0.1227% (0.28 1.00 0.02 0.02) = 0.000% QB SER 13 - HB2 ASP- 86 24.99 +/- 2.49 0.000% * 0.0773% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 2948 (8.32, 4.30, 57.50 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 4.05, residual support = 41.0: O HN ASP- 86 - HA ASP- 86 2.73 +/- 0.02 99.989% * 96.4709% (0.49 4.05 40.96) = 100.000% kept HN LYS+ 99 - HA ASP- 86 15.45 +/- 0.46 0.003% * 0.9028% (0.92 0.02 0.02) = 0.000% HN GLN 30 - HA ASP- 86 15.51 +/- 0.60 0.003% * 0.5537% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HA ASP- 86 20.86 +/- 2.52 0.001% * 0.9438% (0.97 0.02 0.02) = 0.000% HN GLU- 29 - HA ASP- 86 14.76 +/- 0.57 0.004% * 0.1509% (0.15 0.02 0.02) = 0.000% HN GLU- 14 - HA ASP- 86 28.74 +/- 1.76 0.000% * 0.9780% (1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2949 (7.72, 4.34, 57.63 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.31, residual support = 65.7: HE3 TRP 87 - HA TRP 87 3.13 +/- 0.11 99.867% * 98.4746% (0.99 3.31 65.69) = 99.999% kept HN ALA 91 - HA TRP 87 9.71 +/- 0.48 0.122% * 0.5211% (0.87 0.02 0.02) = 0.001% HN TRP 27 - HA TRP 87 14.95 +/- 0.34 0.009% * 0.3161% (0.53 0.02 6.24) = 0.000% HN ALA 61 - HA TRP 87 19.65 +/- 0.41 0.002% * 0.5545% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HA TRP 87 23.46 +/- 0.70 0.001% * 0.1337% (0.22 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.14 A, kept. Peak 2950 (7.72, 3.41, 28.05 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 3.02, residual support = 65.7: O HE3 TRP 87 - HB2 TRP 87 2.50 +/- 0.04 99.956% * 98.3315% (0.99 3.02 65.69) = 100.000% kept HN ALA 91 - HB2 TRP 87 9.27 +/- 0.45 0.040% * 0.5700% (0.87 0.02 0.02) = 0.000% HN TRP 27 - HB2 TRP 87 14.36 +/- 0.39 0.003% * 0.3457% (0.53 0.02 6.24) = 0.000% HN ALA 61 - HB2 TRP 87 17.47 +/- 0.42 0.001% * 0.6065% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HB2 TRP 87 21.52 +/- 0.71 0.000% * 0.1463% (0.22 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2951 (7.72, 2.50, 28.05 ppm): 5 chemical-shift based assignments, quality = 0.988, support = 0.02, residual support = 64.5: O HE3 TRP 87 - HB3 TRP 87 4.05 +/- 0.02 97.822% * 28.0743% (0.99 0.02 65.69) = 98.112% kept HN ALA 91 - HB3 TRP 87 7.77 +/- 0.46 2.093% * 24.5699% (0.87 0.02 0.02) = 1.837% kept HN TRP 27 - HB3 TRP 87 13.84 +/- 0.36 0.062% * 14.9024% (0.53 0.02 6.24) = 0.033% HN ALA 61 - HB3 TRP 87 16.95 +/- 0.39 0.018% * 26.1473% (0.92 0.02 0.02) = 0.017% HN GLN 17 - HB3 TRP 87 21.30 +/- 0.67 0.005% * 6.3061% (0.22 0.02 0.02) = 0.001% Distance limit 3.16 A violated in 20 structures by 0.87 A, eliminated. Peak unassigned. Peak 2952 (0.08, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 0.9, support = 1.97, residual support = 16.4: QD1 ILE 89 - HB2 TRP 87 3.36 +/- 0.24 96.010% * 57.4240% (0.90 1.99 16.56) = 97.192% kept QG2 VAL 83 - HB2 TRP 87 5.81 +/- 0.25 3.781% * 42.1090% (1.00 1.31 10.60) = 2.807% kept QD2 LEU 31 - HB2 TRP 87 9.49 +/- 0.43 0.209% * 0.4670% (0.73 0.02 2.13) = 0.002% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2953 (0.11, 2.50, 28.05 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 3.56, residual support = 16.6: T QD1 ILE 89 - HB3 TRP 87 2.30 +/- 0.23 98.943% * 99.8495% (0.45 10.00 3.56 16.56) = 99.999% kept QG2 VAL 83 - HB3 TRP 87 5.06 +/- 0.36 0.959% * 0.0496% (0.22 1.00 0.02 10.60) = 0.000% QG2 VAL 75 - HB3 TRP 87 7.60 +/- 0.29 0.086% * 0.0619% (0.28 1.00 0.02 0.02) = 0.000% QG2 VAL 42 - HB3 TRP 87 10.51 +/- 0.35 0.012% * 0.0390% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2954 (1.25, 2.50, 28.05 ppm): 11 chemical-shift based assignments, quality = 0.223, support = 0.75, residual support = 16.6: HG12 ILE 89 - HB3 TRP 87 1.89 +/- 0.12 99.978% * 54.8868% (0.22 0.75 16.56) = 99.998% kept QB ALA 91 - HB3 TRP 87 8.20 +/- 0.67 0.016% * 5.7027% (0.87 0.02 0.02) = 0.002% QG2 ILE 56 - HB3 TRP 87 10.92 +/- 0.71 0.003% * 2.7027% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB3 TRP 87 12.96 +/- 0.79 0.001% * 5.8960% (0.90 0.02 0.02) = 0.000% HG LEU 71 - HB3 TRP 87 15.49 +/- 0.70 0.000% * 5.7027% (0.87 0.02 0.02) = 0.000% QG2 THR 39 - HB3 TRP 87 15.99 +/- 0.44 0.000% * 5.7027% (0.87 0.02 0.02) = 0.000% QB ALA 34 - HB3 TRP 87 13.03 +/- 0.28 0.001% * 1.6393% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB3 TRP 87 17.11 +/- 0.41 0.000% * 6.0688% (0.92 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 TRP 87 19.35 +/- 0.41 0.000% * 6.5596% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB3 TRP 87 15.61 +/- 0.62 0.000% * 1.1513% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB3 TRP 87 22.71 +/- 0.79 0.000% * 3.9875% (0.61 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2955 (7.84, 3.98, 52.68 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 1.63, residual support = 11.3: O HN ALA 88 - HA ALA 88 2.22 +/- 0.01 99.999% * 91.1240% (0.38 1.63 11.31) = 100.000% kept HN LEU 31 - HA ALA 88 18.38 +/- 0.39 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN PHE 55 - HA ALA 88 20.30 +/- 0.68 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN ARG+ 54 - HA ALA 88 19.99 +/- 0.62 0.000% * 1.3336% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - HA ALA 88 23.28 +/- 0.34 0.000% * 2.3819% (0.80 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 2956 (7.84, 1.31, 16.77 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 1.89, residual support = 11.3: O HN ALA 88 - QB ALA 88 2.92 +/- 0.06 99.989% * 92.2409% (0.38 1.89 11.31) = 100.000% kept HN LEU 31 - QB ALA 88 15.90 +/- 0.28 0.004% * 2.2556% (0.87 0.02 0.02) = 0.000% HN PHE 55 - QB ALA 88 16.63 +/- 0.68 0.003% * 2.2556% (0.87 0.02 0.02) = 0.000% HN ARG+ 54 - QB ALA 88 16.67 +/- 0.61 0.003% * 1.1658% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 88 19.05 +/- 0.40 0.001% * 2.0822% (0.80 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2957 (0.10, 3.87, 59.74 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.98, residual support = 212.9: QD1 ILE 89 - HA ILE 89 3.31 +/- 0.18 98.784% * 99.6619% (0.92 5.98 212.87) = 99.997% kept QG2 VAL 83 - HA ILE 89 6.99 +/- 0.47 1.184% * 0.2481% (0.69 0.02 0.02) = 0.003% QD2 LEU 31 - HA ILE 89 12.71 +/- 0.31 0.032% * 0.0901% (0.25 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.26 A, kept. Peak 2958 (8.62, 3.87, 59.74 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 6.27, residual support = 39.4: O HN GLN 90 - HA ILE 89 2.64 +/- 0.41 99.674% * 99.4802% (0.99 6.27 39.42) = 100.000% kept HN GLY 109 - HA ILE 89 7.58 +/- 0.69 0.289% * 0.0890% (0.28 0.02 0.02) = 0.000% HN SER 82 - HA ILE 89 10.73 +/- 0.28 0.033% * 0.1436% (0.45 0.02 0.02) = 0.000% HN ILE 103 - HA ILE 89 14.88 +/- 0.57 0.004% * 0.2872% (0.90 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.11 A, kept. Peak 2959 (7.92, 3.87, 59.74 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 6.0, residual support = 212.9: O HN ILE 89 - HA ILE 89 2.77 +/- 0.07 99.993% * 98.8756% (0.76 6.00 212.87) = 100.000% kept HN CYS 21 - HA ILE 89 14.78 +/- 0.56 0.005% * 0.3868% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HA ILE 89 16.72 +/- 0.56 0.002% * 0.4080% (0.95 0.02 0.02) = 0.000% HN SER 37 - HA ILE 89 24.63 +/- 0.29 0.000% * 0.2442% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 89 21.33 +/- 0.33 0.000% * 0.0854% (0.20 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2960 (7.73, 3.87, 59.74 ppm): 6 chemical-shift based assignments, quality = 0.939, support = 2.47, residual support = 7.91: HN ALA 91 - HA ILE 89 3.44 +/- 0.41 93.551% * 81.8088% (0.95 2.49 7.81) = 98.768% kept HD1 TRP 87 - HA ILE 89 5.61 +/- 0.09 5.881% * 16.1897% (0.38 1.24 16.56) = 1.229% kept HE3 TRP 87 - HA ILE 89 8.36 +/- 0.18 0.549% * 0.4216% (0.61 0.02 16.56) = 0.003% HN TRP 27 - HA ILE 89 16.08 +/- 0.44 0.010% * 0.6708% (0.97 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 89 16.94 +/- 0.37 0.008% * 0.6234% (0.90 0.02 0.02) = 0.000% HN THR 39 - HA ILE 89 23.28 +/- 0.31 0.001% * 0.2858% (0.41 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.03 A, kept. Peak 2961 (0.10, 1.74, 34.76 ppm): 6 chemical-shift based assignments, quality = 0.739, support = 5.31, residual support = 212.8: O T QD1 ILE 89 - HB ILE 89 2.82 +/- 0.09 81.545% * 99.6065% (0.74 10.00 5.31 212.87) = 99.971% kept T QD1 ILE 89 - HB VAL 43 4.22 +/- 0.43 8.430% * 0.2175% (0.16 10.00 0.02 0.02) = 0.023% QG2 VAL 83 - HB ILE 89 4.73 +/- 0.45 4.898% * 0.0741% (0.55 1.00 0.02 0.02) = 0.004% T QD2 LEU 31 - HB VAL 43 5.79 +/- 0.54 1.466% * 0.0588% (0.04 10.00 0.02 0.02) = 0.001% QG2 VAL 83 - HB VAL 43 4.82 +/- 0.37 3.639% * 0.0162% (0.12 1.00 0.02 0.02) = 0.001% QD2 LEU 31 - HB ILE 89 11.10 +/- 0.39 0.022% * 0.0269% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.01 A, kept. Peak 2962 (-0.07, 1.74, 34.76 ppm): 2 chemical-shift based assignments, quality = 0.785, support = 4.97, residual support = 212.9: O T HG13 ILE 89 - HB ILE 89 2.24 +/- 0.02 99.813% * 99.7821% (0.78 10.00 4.97 212.87) = 100.000% kept T HG13 ILE 89 - HB VAL 43 6.52 +/- 0.59 0.187% * 0.2179% (0.17 10.00 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 2963 (7.92, 1.74, 34.76 ppm): 10 chemical-shift based assignments, quality = 0.612, support = 5.57, residual support = 212.9: O HN ILE 89 - HB ILE 89 2.73 +/- 0.06 99.778% * 98.4539% (0.61 5.57 212.87) = 100.000% kept HN ILE 89 - HB VAL 43 8.67 +/- 0.58 0.107% * 0.0772% (0.13 0.02 0.02) = 0.000% HN CYS 21 - HB VAL 43 8.98 +/- 0.56 0.083% * 0.0906% (0.16 0.02 0.02) = 0.000% HN CYS 21 - HB ILE 89 12.46 +/- 0.60 0.011% * 0.4148% (0.72 0.02 0.02) = 0.000% HN ILE 119 - HB VAL 43 13.80 +/- 0.49 0.006% * 0.0955% (0.17 0.02 0.02) = 0.000% HN ILE 119 - HB ILE 89 17.84 +/- 0.50 0.001% * 0.4375% (0.76 0.02 0.02) = 0.000% HN LYS+ 33 - HB VAL 43 12.87 +/- 0.64 0.010% * 0.0200% (0.03 0.02 0.02) = 0.000% HN SER 37 - HB VAL 43 15.93 +/- 0.61 0.003% * 0.0572% (0.10 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 89 19.31 +/- 0.42 0.001% * 0.0915% (0.16 0.02 0.02) = 0.000% HN SER 37 - HB ILE 89 23.08 +/- 0.34 0.000% * 0.2618% (0.45 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2964 (5.61, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 ILE 89 8.08 +/- 0.33 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.43 A violated in 20 structures by 4.64 A, eliminated. Peak unassigned. Peak 2965 (7.75, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.944, support = 0.02, residual support = 16.5: HD1 TRP 87 - QG2 ILE 89 4.30 +/- 0.06 99.669% * 23.9067% (0.95 0.02 16.56) = 99.832% kept HN TRP 27 - QG2 ILE 89 11.80 +/- 0.46 0.241% * 8.6206% (0.34 0.02 0.02) = 0.087% HN LYS+ 102 - QG2 ILE 89 14.92 +/- 0.61 0.059% * 20.2366% (0.80 0.02 0.02) = 0.050% HN THR 39 - QG2 ILE 89 18.27 +/- 0.30 0.017% * 23.3294% (0.92 0.02 0.02) = 0.017% HN GLU- 36 - QG2 ILE 89 18.90 +/- 0.30 0.014% * 23.9067% (0.95 0.02 0.02) = 0.014% Distance limit 3.48 A violated in 20 structures by 0.82 A, eliminated. Peak unassigned. Peak 2966 (8.63, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 7.12, residual support = 39.4: HN GLN 90 - QG2 ILE 89 1.99 +/- 0.30 99.971% * 99.1745% (0.61 7.12 39.42) = 100.000% kept HN SER 82 - QG2 ILE 89 8.37 +/- 0.17 0.025% * 0.4240% (0.92 0.02 0.02) = 0.000% HN ILE 103 - QG2 ILE 89 12.74 +/- 0.32 0.002% * 0.1888% (0.41 0.02 0.02) = 0.000% HN SER 117 - QG2 ILE 89 14.35 +/- 0.44 0.001% * 0.0709% (0.15 0.02 0.02) = 0.000% HN GLY 16 - QG2 ILE 89 18.05 +/- 0.81 0.000% * 0.1418% (0.31 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2967 (3.06, 0.63, 17.89 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 0.75, residual support = 8.86: T HB2 PHE 45 - QG2 ILE 89 2.51 +/- 0.33 99.948% * 99.5807% (0.97 10.00 0.75 8.86) = 100.000% kept HB2 CYS 21 - QG2 ILE 89 9.66 +/- 0.68 0.036% * 0.1448% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - QG2 ILE 89 11.67 +/- 0.63 0.016% * 0.2745% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2968 (2.29, 0.63, 17.89 ppm): 11 chemical-shift based assignments, quality = 0.154, support = 5.47, residual support = 39.4: QG GLN 90 - QG2 ILE 89 3.99 +/- 0.15 91.752% * 89.7504% (0.15 5.48 39.42) = 99.886% kept HG2 MET 92 - QG2 ILE 89 6.94 +/- 0.59 3.820% * 1.5429% (0.73 0.02 0.02) = 0.071% HB2 ASP- 44 - QG2 ILE 89 7.67 +/- 0.33 1.934% * 0.5908% (0.28 0.02 0.02) = 0.014% HB2 GLU- 79 - QG2 ILE 89 8.77 +/- 0.60 0.936% * 1.2029% (0.57 0.02 0.02) = 0.014% QG GLU- 114 - QG2 ILE 89 9.64 +/- 0.84 0.516% * 1.3745% (0.65 0.02 0.02) = 0.009% HG2 PRO 52 - QG2 ILE 89 8.80 +/- 0.55 0.890% * 0.4730% (0.22 0.02 0.02) = 0.005% HB3 PHE 72 - QG2 ILE 89 12.37 +/- 0.84 0.113% * 0.4205% (0.20 0.02 0.02) = 0.001% QG GLU- 15 - QG2 ILE 89 16.87 +/- 1.53 0.019% * 0.7975% (0.38 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 89 17.97 +/- 1.09 0.012% * 0.5298% (0.25 0.02 0.02) = 0.000% HG3 GLU- 36 - QG2 ILE 89 21.45 +/- 0.35 0.004% * 1.5429% (0.73 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 89 23.55 +/- 2.81 0.003% * 1.7748% (0.84 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 4 structures by 0.47 A, kept. Peak 2969 (2.44, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 8.86: T HB3 PHE 45 - QG2 ILE 89 2.69 +/- 0.35 99.302% * 97.9151% (0.49 10.00 0.75 8.86) = 99.998% kept HB3 ASP- 86 - QG2 ILE 89 7.60 +/- 0.19 0.262% * 0.5364% (1.00 1.00 0.02 0.02) = 0.001% HG3 MET 96 - QG2 ILE 89 7.66 +/- 0.26 0.250% * 0.1830% (0.34 1.00 0.02 5.98) = 0.000% HB VAL 107 - QG2 ILE 89 8.41 +/- 0.48 0.165% * 0.0828% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QG2 ILE 89 12.40 +/- 0.45 0.015% * 0.2611% (0.49 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QG2 ILE 89 15.35 +/- 0.43 0.003% * 0.4100% (0.76 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - QG2 ILE 89 16.69 +/- 0.47 0.002% * 0.5177% (0.97 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - QG2 ILE 89 21.26 +/- 0.94 0.001% * 0.0939% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2970 (1.34, 0.63, 17.89 ppm): 12 chemical-shift based assignments, quality = 0.474, support = 2.14, residual support = 14.0: QB ALA 84 - QG2 ILE 89 3.10 +/- 0.24 93.153% * 34.8978% (0.49 1.92 14.51) = 93.152% kept QB ALA 88 - QG2 ILE 89 5.28 +/- 0.11 4.014% * 59.1569% (0.31 5.13 7.50) = 6.804% kept HB3 LEU 80 - QG2 ILE 89 7.08 +/- 0.84 0.818% * 0.7410% (0.99 0.02 0.02) = 0.017% HB3 ASP- 44 - QG2 ILE 89 7.25 +/- 0.40 0.661% * 0.6485% (0.87 0.02 0.02) = 0.012% HB3 PRO 93 - QG2 ILE 89 6.54 +/- 0.36 1.162% * 0.3352% (0.45 0.02 0.02) = 0.011% HG LEU 98 - QG2 ILE 89 9.91 +/- 0.67 0.098% * 0.4534% (0.61 0.02 0.02) = 0.001% HG2 LYS+ 111 - QG2 ILE 89 11.13 +/- 0.75 0.050% * 0.7215% (0.97 0.02 0.02) = 0.001% HB2 LEU 63 - QG2 ILE 89 12.69 +/- 0.35 0.022% * 0.7072% (0.95 0.02 0.02) = 0.000% HB2 LEU 31 - QG2 ILE 89 13.50 +/- 0.35 0.015% * 0.7410% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 ILE 89 16.84 +/- 0.23 0.004% * 0.5713% (0.76 0.02 0.02) = 0.000% QB ALA 124 - QG2 ILE 89 18.75 +/- 0.45 0.002% * 0.5428% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 ILE 89 20.82 +/- 0.37 0.001% * 0.4836% (0.65 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.02 A, kept. Peak 2971 (-0.07, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.69, residual support = 212.9: O T HG13 ILE 89 - QG2 ILE 89 3.06 +/- 0.08 100.000% *100.0000% (0.98 10.00 5.69 212.87) = 100.000% kept Distance limit 3.11 A violated in 0 structures by 0.01 A, kept. Peak 2972 (0.10, 0.63, 17.89 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 6.31, residual support = 212.9: T QD1 ILE 89 - QG2 ILE 89 1.71 +/- 0.02 99.781% * 99.2348% (0.92 10.00 6.31 212.87) = 99.998% kept T QG2 VAL 83 - QG2 ILE 89 4.85 +/- 0.37 0.216% * 0.7384% (0.69 10.00 0.02 0.02) = 0.002% QD2 LEU 31 - QG2 ILE 89 9.52 +/- 0.27 0.003% * 0.0268% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 2973 (0.10, 1.22, 26.04 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 5.51, residual support = 212.9: O T QD1 ILE 89 - HG12 ILE 89 2.16 +/- 0.01 99.467% * 99.4549% (0.92 10.00 5.51 212.87) = 100.000% kept QG2 VAL 83 - HG12 ILE 89 5.45 +/- 0.58 0.510% * 0.0740% (0.69 1.00 0.02 0.02) = 0.000% T QD1 ILE 89 - HG3 LYS+ 99 14.54 +/- 0.47 0.001% * 0.4033% (0.37 10.00 0.02 0.02) = 0.000% QD2 LEU 31 - HG12 ILE 89 10.76 +/- 0.35 0.007% * 0.0269% (0.25 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HG3 LYS+ 99 9.80 +/- 1.18 0.015% * 0.0109% (0.10 1.00 0.02 0.02) = 0.000% QG2 VAL 83 - HG3 LYS+ 99 14.83 +/- 0.58 0.001% * 0.0300% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 2974 (-0.07, 1.22, 26.04 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.13, residual support = 212.9: O T HG13 ILE 89 - HG12 ILE 89 1.75 +/- 0.00 100.000% * 99.5961% (0.98 10.00 5.13 212.87) = 100.000% kept T HG13 ILE 89 - HG3 LYS+ 99 18.57 +/- 0.46 0.000% * 0.4039% (0.40 10.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 2975 (0.08, -0.08, 26.04 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 5.27, residual support = 212.9: O T QD1 ILE 89 - HG13 ILE 89 2.16 +/- 0.01 96.197% * 99.8079% (0.90 10.00 5.27 212.87) = 99.996% kept QG2 VAL 83 - HG13 ILE 89 4.01 +/- 0.56 3.792% * 0.1113% (1.00 1.00 0.02 0.02) = 0.004% QD2 LEU 31 - HG13 ILE 89 9.87 +/- 0.36 0.011% * 0.0808% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 2976 (0.64, -0.08, 26.04 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 5.69, residual support = 212.9: O T QG2 ILE 89 - HG13 ILE 89 3.06 +/- 0.08 98.369% * 99.9734% (0.84 10.00 5.69 212.87) = 100.000% kept QG1 VAL 83 - HG13 ILE 89 6.29 +/- 0.66 1.631% * 0.0266% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2977 (1.75, -0.08, 26.04 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 4.97, residual support = 212.9: O T HB ILE 89 - HG13 ILE 89 2.24 +/- 0.02 99.797% * 98.8208% (0.49 10.00 4.97 212.87) = 99.998% kept T HB VAL 43 - HG13 ILE 89 6.52 +/- 0.59 0.187% * 0.9882% (0.49 10.00 0.02 0.02) = 0.002% QD LYS+ 81 - HG13 ILE 89 9.98 +/- 0.70 0.015% * 0.0835% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG13 ILE 89 16.84 +/- 0.38 0.001% * 0.0762% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG13 ILE 89 16.80 +/- 0.39 0.001% * 0.0313% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2978 (7.92, -0.08, 26.04 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.52, residual support = 212.9: HN ILE 89 - HG13 ILE 89 2.29 +/- 0.18 99.994% * 98.7796% (0.76 5.52 212.87) = 100.000% kept HN CYS 21 - HG13 ILE 89 12.56 +/- 0.50 0.005% * 0.4199% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HG13 ILE 89 17.00 +/- 0.49 0.001% * 0.4429% (0.95 0.02 0.02) = 0.000% HN LYS+ 33 - HG13 ILE 89 17.90 +/- 0.33 0.000% * 0.0926% (0.20 0.02 0.02) = 0.000% HN SER 37 - HG13 ILE 89 21.42 +/- 0.27 0.000% * 0.2651% (0.57 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2979 (7.92, 1.22, 26.04 ppm): 10 chemical-shift based assignments, quality = 0.764, support = 5.74, residual support = 212.9: HN ILE 89 - HG12 ILE 89 1.99 +/- 0.16 99.989% * 98.2190% (0.76 5.74 212.87) = 100.000% kept HN SER 37 - HG3 LYS+ 99 10.07 +/- 0.70 0.007% * 0.1029% (0.23 0.02 0.02) = 0.000% HN CYS 21 - HG12 ILE 89 13.76 +/- 0.45 0.001% * 0.4019% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HG12 ILE 89 16.11 +/- 0.57 0.000% * 0.4239% (0.95 0.02 0.02) = 0.000% HN ILE 119 - HG3 LYS+ 99 15.18 +/- 0.62 0.001% * 0.1719% (0.38 0.02 0.02) = 0.000% HN LYS+ 33 - HG3 LYS+ 99 12.76 +/- 0.87 0.002% * 0.0360% (0.08 0.02 0.02) = 0.000% HN CYS 21 - HG3 LYS+ 99 19.72 +/- 1.02 0.000% * 0.1630% (0.36 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 89 22.22 +/- 0.30 0.000% * 0.2537% (0.57 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 20.04 +/- 0.44 0.000% * 0.1389% (0.31 0.02 0.02) = 0.000% HN LYS+ 33 - HG12 ILE 89 19.02 +/- 0.36 0.000% * 0.0887% (0.20 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2980 (-0.07, 0.09, 9.19 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.27, residual support = 212.9: O T HG13 ILE 89 - QD1 ILE 89 2.16 +/- 0.01 100.000% *100.0000% (0.98 10.00 5.27 212.87) = 100.000% kept Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 2981 (0.64, 0.09, 9.19 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.31, residual support = 212.9: T QG2 ILE 89 - QD1 ILE 89 1.71 +/- 0.02 99.934% * 99.7342% (0.84 10.00 6.31 212.87) = 100.000% kept T QG1 VAL 83 - QD1 ILE 89 5.94 +/- 0.51 0.066% * 0.2658% (0.22 10.00 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.00 A, kept. Peak 2982 (1.22, 0.09, 9.19 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 5.51, residual support = 212.9: O T HG12 ILE 89 - QD1 ILE 89 2.16 +/- 0.01 99.955% * 99.2664% (1.00 10.00 5.51 212.87) = 100.000% kept HG2 LYS+ 74 - QD1 ILE 89 8.40 +/- 0.65 0.032% * 0.0484% (0.49 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD1 ILE 89 14.54 +/- 0.47 0.001% * 0.4460% (0.45 10.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 ILE 89 11.84 +/- 0.54 0.004% * 0.0975% (0.98 1.00 0.02 0.02) = 0.000% HG LEU 71 - QD1 ILE 89 12.03 +/- 0.57 0.003% * 0.0523% (0.53 1.00 0.02 0.02) = 0.000% HB3 LEU 71 - QD1 ILE 89 12.56 +/- 0.39 0.003% * 0.0339% (0.34 1.00 0.02 0.02) = 0.000% HG13 ILE 19 - QD1 ILE 89 14.37 +/- 0.32 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 ILE 89 15.17 +/- 0.73 0.001% * 0.0277% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 0 structures by 0.00 A, kept. Peak 2983 (1.75, 0.09, 9.19 ppm): 5 chemical-shift based assignments, quality = 0.486, support = 5.31, residual support = 212.6: O T HB ILE 89 - QD1 ILE 89 2.82 +/- 0.09 90.466% * 98.8208% (0.49 10.00 5.31 212.87) = 99.896% kept T HB VAL 43 - QD1 ILE 89 4.22 +/- 0.43 9.434% * 0.9882% (0.49 10.00 0.02 0.02) = 0.104% QD LYS+ 81 - QD1 ILE 89 9.29 +/- 0.61 0.081% * 0.0835% (0.41 1.00 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD1 ILE 89 13.09 +/- 0.36 0.009% * 0.0762% (0.38 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 89 13.01 +/- 0.32 0.010% * 0.0313% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2984 (1.95, 0.09, 9.19 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 1.5, residual support = 5.98: T HB3 MET 96 - QD1 ILE 89 3.10 +/- 0.12 99.941% * 99.2551% (0.53 10.00 1.50 5.98) = 100.000% kept HB VAL 18 - QD1 ILE 89 12.47 +/- 0.80 0.026% * 0.1526% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 40 - QD1 ILE 89 13.71 +/- 0.35 0.014% * 0.2256% (0.90 1.00 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD1 ILE 89 14.83 +/- 0.53 0.009% * 0.2182% (0.87 1.00 0.02 0.02) = 0.000% HB2 LEU 67 - QD1 ILE 89 15.16 +/- 1.07 0.008% * 0.0858% (0.34 1.00 0.02 0.02) = 0.000% HB3 GLU- 14 - QD1 ILE 89 19.25 +/- 0.93 0.002% * 0.0627% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2985 (2.49, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 3.56, residual support = 16.6: T HB3 TRP 87 - QD1 ILE 89 2.30 +/- 0.23 99.166% * 99.8369% (0.76 10.00 3.56 16.56) = 100.000% kept HG3 MET 96 - QD1 ILE 89 5.24 +/- 0.24 0.832% * 0.0177% (0.14 1.00 0.02 5.98) = 0.000% HG3 GLN 116 - QD1 ILE 89 15.48 +/- 0.55 0.001% * 0.1091% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - QD1 ILE 89 19.17 +/- 0.87 0.000% * 0.0363% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2986 (3.90, 0.09, 9.19 ppm): 2 chemical-shift based assignments, quality = 0.486, support = 0.02, residual support = 0.02: HA PHE 60 - QD1 ILE 89 10.44 +/- 0.31 52.042% * 62.4025% (0.57 0.02 0.02) = 64.300% kept HB THR 118 - QD1 ILE 89 10.59 +/- 0.38 47.958% * 37.5975% (0.34 0.02 0.02) = 35.700% kept Distance limit 2.85 A violated in 20 structures by 6.50 A, eliminated. Peak unassigned. Peak 2987 (6.84, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 1.56, residual support = 8.86: QD PHE 45 - QD1 ILE 89 2.75 +/- 0.11 99.984% * 93.8061% (0.45 1.56 8.86) = 100.000% kept HD2 HIS 122 - QD1 ILE 89 12.31 +/- 0.55 0.013% * 2.6548% (0.99 0.02 0.02) = 0.000% HE22 GLN 116 - QD1 ILE 89 17.16 +/- 0.53 0.002% * 2.6255% (0.98 0.02 0.02) = 0.000% HE22 GLN 17 - QD1 ILE 89 18.68 +/- 1.10 0.001% * 0.9137% (0.34 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2988 (7.69, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.915, support = 2.27, residual support = 16.6: HN TRP 87 - QD1 ILE 89 4.18 +/- 0.14 75.792% * 79.0818% (0.97 2.30 16.56) = 92.701% kept HE3 TRP 87 - QD1 ILE 89 5.07 +/- 0.18 24.165% * 19.5293% (0.28 1.97 16.56) = 7.299% kept HN GLN 17 - QD1 ILE 89 16.02 +/- 0.55 0.025% * 0.7137% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - QD1 ILE 89 17.26 +/- 1.20 0.017% * 0.6751% (0.95 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.20 A, kept. Peak 2989 (7.92, 0.09, 9.19 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.89, residual support = 212.9: HN ILE 89 - QD1 ILE 89 3.58 +/- 0.06 99.636% * 98.8557% (0.76 5.89 212.87) = 99.999% kept HN CYS 21 - QD1 ILE 89 9.66 +/- 0.37 0.270% * 0.3937% (0.90 0.02 0.02) = 0.001% HN ILE 119 - QD1 ILE 89 12.28 +/- 0.42 0.063% * 0.4152% (0.95 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 89 17.26 +/- 0.23 0.008% * 0.2485% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 89 14.56 +/- 0.33 0.022% * 0.0869% (0.20 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2990 (8.61, 2.27, 34.07 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 5.68, residual support = 89.7: HN GLN 90 - QG GLN 90 2.96 +/- 0.64 99.875% * 99.2281% (0.69 5.68 89.67) = 100.000% kept HN GLY 109 - QG GLN 90 9.59 +/- 2.14 0.121% * 0.3496% (0.69 0.02 0.02) = 0.000% HN ILE 103 - QG GLN 90 16.39 +/- 1.06 0.005% * 0.4223% (0.83 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2991 (8.62, 1.87, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.828, support = 5.58, residual support = 89.7: O HN GLN 90 - HB3 GLN 90 3.47 +/- 0.18 99.273% * 99.4167% (0.83 5.58 89.67) = 99.999% kept HN SER 82 - HB3 GLN 90 9.70 +/- 2.13 0.429% * 0.1611% (0.37 0.02 0.02) = 0.001% HN GLY 109 - HB3 GLN 90 10.31 +/- 1.57 0.294% * 0.0999% (0.23 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLN 90 18.73 +/- 0.58 0.004% * 0.3223% (0.75 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.05 A, kept. Peak 2992 (8.04, 2.15, 31.73 ppm): 8 chemical-shift based assignments, quality = 0.161, support = 3.9, residual support = 54.8: O HN GLU- 79 - HB3 GLU- 79 3.18 +/- 0.34 98.327% * 91.9680% (0.16 3.90 54.78) = 99.970% kept HN SER 85 - HB2 GLN 90 6.85 +/- 0.86 1.229% * 1.7915% (0.61 0.02 0.02) = 0.024% HN THR 94 - HB2 GLN 90 10.22 +/- 0.49 0.102% * 1.6103% (0.55 0.02 0.02) = 0.002% HN SER 85 - HB3 GLU- 79 10.15 +/- 0.48 0.113% * 1.2965% (0.44 0.02 0.02) = 0.002% HN GLU- 79 - HB2 GLN 90 9.86 +/- 1.97 0.197% * 0.6518% (0.22 0.02 0.02) = 0.001% HN THR 94 - HB3 GLU- 79 12.80 +/- 0.58 0.026% * 1.1653% (0.40 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 16.85 +/- 0.52 0.005% * 0.6367% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 23.10 +/- 0.79 0.001% * 0.8798% (0.30 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.01 A, kept. Peak 2993 (4.27, 2.15, 31.73 ppm): 18 chemical-shift based assignments, quality = 0.568, support = 4.26, residual support = 54.8: O T HA GLU- 79 - HB3 GLU- 79 2.79 +/- 0.17 92.686% * 97.1719% (0.57 10.00 4.26 54.78) = 99.991% kept HB THR 77 - HB2 GLN 90 5.44 +/- 1.91 6.160% * 0.1097% (0.64 1.00 0.02 0.02) = 0.008% HA SER 85 - HB2 GLN 90 6.15 +/- 0.51 0.927% * 0.1097% (0.64 1.00 0.02 0.02) = 0.001% T HA GLU- 79 - HB2 GLN 90 11.19 +/- 2.15 0.042% * 1.3427% (0.78 10.00 0.02 0.02) = 0.001% HB THR 77 - HB3 GLU- 79 8.39 +/- 0.35 0.139% * 0.0794% (0.46 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 12.43 +/- 0.41 0.013% * 0.0720% (0.42 1.00 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 79 12.65 +/- 0.49 0.012% * 0.0794% (0.46 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 13.19 +/- 0.50 0.009% * 0.0995% (0.58 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 15.32 +/- 0.93 0.004% * 0.1188% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 16.07 +/- 0.56 0.003% * 0.0561% (0.33 1.00 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 17.24 +/- 0.77 0.002% * 0.0776% (0.45 1.00 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 17.53 +/- 0.63 0.002% * 0.0860% (0.50 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 18.83 +/- 0.69 0.001% * 0.1229% (0.72 1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 20.58 +/- 0.54 0.001% * 0.0889% (0.52 1.00 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 23.84 +/- 0.56 0.000% * 0.0938% (0.55 1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 26.74 +/- 4.21 0.000% * 0.0681% (0.40 1.00 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 27.66 +/- 0.45 0.000% * 0.1296% (0.76 1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 36.53 +/- 3.67 0.000% * 0.0941% (0.55 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2994 (1.30, 2.27, 34.07 ppm): 5 chemical-shift based assignments, quality = 0.638, support = 0.53, residual support = 0.481: QB ALA 88 - QG GLN 90 5.47 +/- 1.22 35.479% * 91.0444% (0.62 0.58 0.52) = 91.743% kept QG2 THR 77 - QG GLN 90 4.62 +/- 1.32 64.407% * 4.5110% (0.88 0.02 0.02) = 8.252% kept QG2 THR 23 - QG GLN 90 12.73 +/- 2.37 0.110% * 1.7272% (0.34 0.02 0.02) = 0.005% HG2 LYS+ 99 - QG GLN 90 21.67 +/- 0.62 0.003% * 1.1475% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG GLN 90 25.55 +/- 0.44 0.001% * 1.5698% (0.31 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 4 structures by 0.40 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 2995 (1.53, 2.27, 34.07 ppm): 10 chemical-shift based assignments, quality = 0.396, support = 0.0199, residual support = 0.0199: QG LYS+ 81 - QG GLN 90 5.84 +/- 2.67 80.227% * 3.4351% (0.18 0.02 0.02) = 61.665% kept HB3 LYS+ 111 - QG GLN 90 14.29 +/- 2.49 6.128% * 17.3580% (0.90 0.02 0.02) = 23.801% kept HG2 LYS+ 106 - QG GLN 90 12.44 +/- 2.06 11.247% * 2.6782% (0.14 0.02 0.02) = 6.740% kept HD3 LYS+ 74 - QG GLN 90 12.44 +/- 1.32 1.265% * 17.3194% (0.89 0.02 0.02) = 4.902% kept HG LEU 104 - QG GLN 90 18.78 +/- 1.02 0.313% * 17.0143% (0.88 0.02 0.02) = 1.191% kept HB3 LYS+ 121 - QG GLN 90 20.51 +/- 1.98 0.277% * 17.0143% (0.88 0.02 0.02) = 1.055% kept HD2 LYS+ 121 - QG GLN 90 19.69 +/- 1.76 0.317% * 3.8645% (0.20 0.02 0.02) = 0.274% QD LYS+ 66 - QG GLN 90 22.61 +/- 1.07 0.091% * 9.8273% (0.51 0.02 0.02) = 0.200% HG2 LYS+ 33 - QG GLN 90 21.38 +/- 1.18 0.066% * 8.4490% (0.44 0.02 0.02) = 0.124% HG2 LYS+ 65 - QG GLN 90 22.18 +/- 0.82 0.070% * 3.0399% (0.16 0.02 0.02) = 0.047% Distance limit 3.61 A violated in 13 structures by 1.82 A, eliminated. Peak unassigned. Peak 2996 (2.26, 1.89, 34.43 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 2.96, residual support = 62.1: O HG3 MET 92 - HB2 MET 92 2.64 +/- 0.27 99.809% * 80.3653% (0.73 1.00 2.96 62.08) = 99.988% kept T QG GLN 90 - HB2 MET 92 8.88 +/- 1.27 0.161% * 5.9937% (0.80 10.00 0.02 0.02) = 0.012% T HB2 ASP- 105 - HB2 MET 92 16.60 +/- 0.76 0.002% * 2.5533% (0.34 10.00 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 MET 92 12.67 +/- 0.57 0.010% * 0.4540% (0.61 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 MET 92 15.76 +/- 0.84 0.003% * 0.7469% (1.00 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 MET 92 12.45 +/- 1.17 0.013% * 0.1311% (0.18 1.00 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 MET 92 24.94 +/- 1.76 0.000% * 4.8422% (0.65 10.00 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 MET 92 24.08 +/- 1.51 0.000% * 3.6435% (0.49 10.00 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 MET 92 18.50 +/- 1.42 0.001% * 0.5435% (0.73 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 MET 92 25.11 +/- 1.03 0.000% * 0.6252% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 MET 92 28.61 +/- 0.63 0.000% * 0.1013% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 2997 (8.47, 1.89, 34.43 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.65, residual support = 62.1: O HN MET 92 - HB2 MET 92 3.17 +/- 0.59 99.627% * 98.5249% (0.92 3.65 62.08) = 99.998% kept HN THR 46 - HB2 MET 92 8.96 +/- 0.99 0.258% * 0.5829% (1.00 0.02 0.02) = 0.002% HN LYS+ 112 - HB2 MET 92 11.40 +/- 1.13 0.107% * 0.1624% (0.28 0.02 0.02) = 0.000% HN LYS+ 74 - HB2 MET 92 16.09 +/- 0.92 0.008% * 0.4678% (0.80 0.02 0.02) = 0.000% HN MET 11 - HB2 MET 92 36.84 +/- 3.29 0.000% * 0.2619% (0.45 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.06 A, kept. Peak 2998 (4.89, 1.89, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 3.87, residual support = 62.1: O T HA MET 92 - HB2 MET 92 2.68 +/- 0.32 99.999% * 99.8006% (0.61 10.00 3.87 62.08) = 100.000% kept HA HIS 122 - HB2 MET 92 23.09 +/- 0.68 0.000% * 0.1318% (0.80 1.00 0.02 0.02) = 0.000% HA VAL 41 - HB2 MET 92 21.00 +/- 0.38 0.001% * 0.0676% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 2999 (2.26, 1.69, 34.43 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 3.28, residual support = 62.1: O HG3 MET 92 - HB3 MET 92 2.66 +/- 0.28 99.828% * 95.3934% (0.73 3.28 62.08) = 99.999% kept QG GLN 90 - HB3 MET 92 9.00 +/- 0.79 0.132% * 0.6413% (0.80 0.02 0.02) = 0.001% HB2 ASP- 44 - HB3 MET 92 11.66 +/- 0.57 0.015% * 0.4858% (0.61 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 MET 92 14.76 +/- 0.82 0.005% * 0.7991% (1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 92 12.12 +/- 1.67 0.014% * 0.1403% (0.18 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 MET 92 15.60 +/- 1.15 0.004% * 0.2732% (0.34 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 MET 92 17.49 +/- 1.38 0.001% * 0.5816% (0.73 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 MET 92 24.29 +/- 1.14 0.000% * 0.6690% (0.84 0.02 0.02) = 0.000% QG GLU- 15 - HB3 MET 92 23.18 +/- 1.52 0.000% * 0.3898% (0.49 0.02 0.02) = 0.000% QG GLU- 14 - HB3 MET 92 24.16 +/- 1.73 0.000% * 0.5181% (0.65 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 92 27.53 +/- 0.55 0.000% * 0.1084% (0.14 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 3000 (4.89, 1.69, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 4.21, residual support = 62.1: O T HA MET 92 - HB3 MET 92 2.88 +/- 0.14 99.999% * 99.8006% (0.61 10.00 4.21 62.08) = 100.000% kept HA HIS 122 - HB3 MET 92 22.02 +/- 0.83 0.001% * 0.1318% (0.80 1.00 0.02 0.02) = 0.000% HA VAL 41 - HB3 MET 92 19.93 +/- 0.21 0.001% * 0.0676% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 3001 (4.89, 2.31, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 2.49, residual support = 62.1: O T HA MET 92 - HG2 MET 92 2.68 +/- 0.32 99.999% * 99.8006% (0.61 10.00 2.49 62.08) = 100.000% kept HA HIS 122 - HG2 MET 92 24.22 +/- 0.78 0.000% * 0.1318% (0.80 1.00 0.02 0.02) = 0.000% HA VAL 41 - HG2 MET 92 21.75 +/- 0.85 0.000% * 0.0676% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 3002 (4.05, 1.26, 21.81 ppm): 9 chemical-shift based assignments, quality = 0.317, support = 0.0199, residual support = 2.71: HB2 SER 37 - QG2 THR 39 4.11 +/- 0.42 95.659% * 10.7941% (0.30 0.02 2.94) = 91.841% kept HA1 GLY 16 - QG2 THR 39 7.88 +/- 1.35 3.893% * 21.7367% (0.60 0.02 0.02) = 7.526% kept HA LYS+ 66 - QG2 THR 39 10.52 +/- 0.37 0.403% * 16.6488% (0.46 0.02 0.02) = 0.597% HA1 GLY 16 - QG2 THR 23 18.16 +/- 0.85 0.016% * 12.1974% (0.33 0.02 0.02) = 0.018% HB2 SER 37 - QG2 THR 23 18.66 +/- 0.96 0.015% * 6.0571% (0.17 0.02 0.02) = 0.008% HA LYS+ 66 - QG2 THR 23 22.75 +/- 0.82 0.004% * 9.3424% (0.26 0.02 0.02) = 0.004% HA1 GLY 16 - QB ALA 91 22.99 +/- 0.96 0.004% * 10.2645% (0.28 0.02 0.02) = 0.003% HA LYS+ 66 - QB ALA 91 22.70 +/- 1.24 0.004% * 7.8619% (0.22 0.02 0.02) = 0.003% HB2 SER 37 - QB ALA 91 25.58 +/- 0.78 0.002% * 5.0972% (0.14 0.02 0.02) = 0.001% Distance limit 3.31 A violated in 11 structures by 0.77 A, eliminated. Peak unassigned. Peak 3003 (8.45, 1.69, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 3.99, residual support = 62.1: O HN MET 92 - HB3 MET 92 3.79 +/- 0.22 98.378% * 99.2706% (0.92 3.99 62.08) = 99.993% kept HN THR 46 - HB3 MET 92 8.31 +/- 1.38 1.512% * 0.4115% (0.76 0.02 0.02) = 0.006% HN ASP- 113 - HB3 MET 92 12.94 +/- 1.30 0.085% * 0.1343% (0.25 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 MET 92 15.25 +/- 1.13 0.024% * 0.1837% (0.34 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.04 A, kept. Peak 3004 (4.43, 1.69, 34.43 ppm): 10 chemical-shift based assignments, quality = 0.755, support = 0.0198, residual support = 0.0198: HA THR 46 - HB3 MET 92 6.15 +/- 1.49 76.748% * 16.4223% (0.80 0.02 0.02) = 92.671% kept HA GLN 90 - HB3 MET 92 8.38 +/- 0.26 19.027% * 3.5917% (0.18 0.02 0.02) = 5.025% kept HA PHE 55 - HB3 MET 92 11.31 +/- 0.83 3.143% * 6.3300% (0.31 0.02 0.02) = 1.463% kept HA VAL 42 - HB3 MET 92 15.93 +/- 0.24 0.385% * 18.3930% (0.90 0.02 0.02) = 0.521% HA PRO 58 - HB3 MET 92 14.74 +/- 0.65 0.550% * 5.1139% (0.25 0.02 0.02) = 0.207% HA GLN 17 - HB3 MET 92 21.13 +/- 0.88 0.062% * 17.7900% (0.87 0.02 0.02) = 0.080% HA LEU 40 - HB3 MET 92 22.61 +/- 0.31 0.047% * 3.1644% (0.15 0.02 0.02) = 0.011% HA GLU- 15 - HB3 MET 92 24.72 +/- 1.12 0.024% * 5.7022% (0.28 0.02 0.02) = 0.010% HA SER 37 - HB3 MET 92 30.77 +/- 0.39 0.007% * 17.7900% (0.87 0.02 0.02) = 0.009% HA SER 13 - HB3 MET 92 30.55 +/- 2.59 0.007% * 5.7022% (0.28 0.02 0.02) = 0.003% Distance limit 4.08 A violated in 15 structures by 1.88 A, eliminated. Peak unassigned. Peak 3005 (4.91, 2.24, 33.13 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.97, residual support = 62.1: O T HA MET 92 - HG3 MET 92 3.28 +/- 0.58 99.972% * 99.9198% (0.99 10.00 3.97 62.08) = 100.000% kept HA LYS+ 74 - HG3 MET 92 14.22 +/- 1.37 0.027% * 0.0491% (0.49 1.00 0.02 0.02) = 0.000% HA HIS 122 - HG3 MET 92 24.37 +/- 0.92 0.001% * 0.0311% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 3006 (8.45, 2.24, 33.13 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 3.74, residual support = 62.1: HN MET 92 - HG3 MET 92 3.52 +/- 0.47 98.672% * 99.2221% (0.92 3.74 62.08) = 99.994% kept HN THR 46 - HG3 MET 92 9.63 +/- 1.69 1.284% * 0.4388% (0.76 0.02 0.02) = 0.006% HN ASP- 113 - HG3 MET 92 14.48 +/- 1.52 0.027% * 0.1432% (0.25 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 MET 92 16.93 +/- 1.53 0.017% * 0.1959% (0.34 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.01 A, kept. Peak 3007 (6.88, 2.06, 34.10 ppm): 4 chemical-shift based assignments, quality = 0.408, support = 0.0199, residual support = 0.0199: QD PHE 45 - HB2 PRO 93 7.14 +/- 0.55 94.405% * 67.4545% (0.41 0.02 0.02) = 99.270% kept HN LYS+ 65 - HB2 PRO 93 15.40 +/- 0.68 1.008% * 25.3164% (0.15 0.02 0.02) = 0.398% QD PHE 45 - HG3 GLN 30 12.39 +/- 0.45 3.741% * 5.2564% (0.03 0.02 0.02) = 0.307% HN LYS+ 65 - HG3 GLN 30 15.84 +/- 0.62 0.845% * 1.9728% (0.01 0.02 0.02) = 0.026% Distance limit 4.18 A violated in 20 structures by 2.97 A, eliminated. Peak unassigned. Peak 3008 (8.03, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 4.37, residual support = 15.5: O HN THR 94 - HB2 PRO 93 3.83 +/- 0.16 99.810% * 99.4557% (1.00 4.37 15.49) = 100.000% kept HN GLU- 79 - HB2 PRO 93 12.08 +/- 1.01 0.111% * 0.3313% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB2 PRO 93 14.56 +/- 0.64 0.034% * 0.1408% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - HG3 GLN 30 15.83 +/- 0.65 0.021% * 0.0258% (0.06 0.02 0.02) = 0.000% HN THR 94 - HG3 GLN 30 17.29 +/- 0.60 0.012% * 0.0355% (0.08 0.02 0.02) = 0.000% HN SER 85 - HG3 GLN 30 17.66 +/- 0.74 0.011% * 0.0110% (0.02 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 3009 (6.88, 1.81, 24.81 ppm): 2 chemical-shift based assignments, quality = 0.408, support = 0.0198, residual support = 0.0198: QD PHE 45 - HG2 PRO 93 8.76 +/- 0.31 97.936% * 72.7108% (0.41 0.02 0.02) = 99.215% kept HN LYS+ 65 - HG2 PRO 93 16.88 +/- 1.13 2.064% * 27.2892% (0.15 0.02 0.02) = 0.785% Distance limit 4.02 A violated in 20 structures by 4.74 A, eliminated. Peak unassigned. Peak 3010 (2.05, 1.68, 24.81 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 5.3, residual support = 130.8: O HB2 PRO 93 - HG3 PRO 93 2.38 +/- 0.18 99.865% * 95.2291% (0.84 1.00 5.30 130.77) = 99.999% kept HB2 ARG+ 54 - HG3 PRO 93 7.67 +/- 0.68 0.103% * 0.4291% (1.00 1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 PRO 93 9.77 +/- 0.84 0.028% * 0.4291% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 93 13.82 +/- 0.48 0.003% * 0.3857% (0.90 1.00 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 PRO 93 21.65 +/- 1.05 0.000% * 2.6085% (0.61 10.00 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 93 20.88 +/- 0.97 0.000% * 0.3857% (0.90 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 93 27.03 +/- 0.80 0.000% * 0.3592% (0.84 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 PRO 93 24.01 +/- 1.20 0.000% * 0.1072% (0.25 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HG3 PRO 93 33.59 +/- 3.55 0.000% * 0.0664% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3011 (1.82, 1.68, 24.81 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.97, residual support = 130.8: O T HG2 PRO 93 - HG3 PRO 93 1.75 +/- 0.00 99.290% * 96.9677% (0.99 10.00 3.97 130.77) = 100.000% kept HB3 PRO 52 - HG3 PRO 93 4.23 +/- 0.59 0.709% * 0.0367% (0.38 1.00 0.02 2.26) = 0.000% T QB LYS+ 65 - HG3 PRO 93 16.21 +/- 1.01 0.000% * 0.7477% (0.76 10.00 0.02 0.02) = 0.000% T HB VAL 41 - HG3 PRO 93 19.63 +/- 0.65 0.000% * 0.7834% (0.80 10.00 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 PRO 93 21.78 +/- 0.41 0.000% * 0.8486% (0.87 10.00 0.02 0.02) = 0.000% T HG LEU 123 - HG3 PRO 93 19.57 +/- 1.01 0.000% * 0.3672% (0.38 10.00 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 93 17.20 +/- 0.81 0.000% * 0.0925% (0.95 1.00 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 PRO 93 19.46 +/- 0.74 0.000% * 0.0710% (0.73 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 93 19.19 +/- 0.66 0.000% * 0.0633% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 PRO 93 19.97 +/- 1.12 0.000% * 0.0218% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 3012 (1.69, 1.81, 24.81 ppm): 12 chemical-shift based assignments, quality = 0.946, support = 3.97, residual support = 130.8: O T HG3 PRO 93 - HG2 PRO 93 1.75 +/- 0.00 99.483% * 97.0769% (0.95 10.00 3.97 130.77) = 99.999% kept HB3 MET 92 - HG2 PRO 93 4.32 +/- 0.45 0.512% * 0.0947% (0.92 1.00 0.02 1.63) = 0.001% T HD2 LYS+ 111 - HG2 PRO 93 9.82 +/- 0.56 0.003% * 1.0059% (0.98 10.00 0.02 0.02) = 0.000% QD LYS+ 106 - HG2 PRO 93 12.32 +/- 0.60 0.001% * 0.0622% (0.61 1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 PRO 93 17.16 +/- 1.20 0.000% * 0.2285% (0.22 10.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 PRO 93 22.31 +/- 0.81 0.000% * 0.8217% (0.80 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 PRO 93 15.40 +/- 0.76 0.000% * 0.0822% (0.80 1.00 0.02 0.02) = 0.000% HB VAL 83 - HG2 PRO 93 15.95 +/- 0.74 0.000% * 0.0285% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 PRO 93 19.76 +/- 0.78 0.000% * 0.0990% (0.97 1.00 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 PRO 93 27.03 +/- 0.65 0.000% * 0.4219% (0.41 10.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 PRO 93 16.61 +/- 0.46 0.000% * 0.0203% (0.20 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - HG2 PRO 93 20.77 +/- 0.61 0.000% * 0.0581% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 2.77 A violated in 0 structures by 0.00 A, kept. Peak 3013 (3.33, 1.68, 24.81 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 3.97, residual support = 130.7: O HD3 PRO 93 - HG3 PRO 93 2.30 +/- 0.00 88.931% * 97.7036% (0.97 3.97 130.77) = 99.945% kept HB3 CYS 53 - HG3 PRO 93 4.08 +/- 1.13 10.137% * 0.4262% (0.84 0.02 0.02) = 0.050% QB PHE 55 - HG3 PRO 93 5.50 +/- 0.97 0.881% * 0.5091% (1.00 0.02 0.02) = 0.005% HB2 PHE 59 - HG3 PRO 93 8.95 +/- 1.13 0.032% * 0.4710% (0.92 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG3 PRO 93 9.45 +/- 0.47 0.019% * 0.3899% (0.76 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 PRO 93 22.14 +/- 1.26 0.000% * 0.5001% (0.98 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 3014 (3.59, 1.68, 24.81 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 3.97, residual support = 130.8: O HD2 PRO 93 - HG3 PRO 93 2.87 +/- 0.00 99.960% * 97.2575% (0.25 3.97 130.77) = 99.999% kept HA THR 77 - HG3 PRO 93 10.70 +/- 0.42 0.038% * 1.8147% (0.92 0.02 0.02) = 0.001% HB2 TRP 27 - HG3 PRO 93 18.99 +/- 0.82 0.001% * 0.4902% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HG3 PRO 93 22.26 +/- 0.73 0.000% * 0.4377% (0.22 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 3017 (6.89, 1.68, 24.81 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HN LYS+ 65 - HG3 PRO 93 16.84 +/- 0.99 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.06 A violated in 20 structures by 12.78 A, eliminated. Peak unassigned. Peak 3018 (8.75, 3.58, 50.24 ppm): 4 chemical-shift based assignments, quality = 0.712, support = 2.0, residual support = 5.39: HN ALA 110 - HD2 PRO 93 3.98 +/- 0.36 98.209% * 98.8257% (0.71 2.00 5.39) = 99.985% kept HN PHE 45 - HD2 PRO 93 8.00 +/- 0.26 1.665% * 0.8421% (0.61 0.02 0.02) = 0.014% HN ASP- 44 - HD2 PRO 93 12.33 +/- 0.28 0.122% * 0.1556% (0.11 0.02 0.02) = 0.000% HN GLU- 25 - HD2 PRO 93 22.40 +/- 0.62 0.004% * 0.1766% (0.13 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.07 A, kept. Peak 3019 (4.60, 3.58, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 0.0199, residual support = 0.0199: HA1 GLY 109 - HD2 PRO 93 6.21 +/- 0.46 67.087% * 14.0670% (0.38 0.02 0.02) = 68.380% kept HA CYS 50 - HD2 PRO 93 7.15 +/- 0.55 30.922% * 13.0143% (0.35 0.02 0.02) = 29.159% kept HA TRP 49 - HD2 PRO 93 11.57 +/- 0.53 1.626% * 18.3659% (0.50 0.02 0.02) = 2.164% kept HA CYS 21 - HD2 PRO 93 18.69 +/- 0.53 0.093% * 23.1925% (0.63 0.02 0.02) = 0.157% HA ALA 20 - HD2 PRO 93 15.97 +/- 0.65 0.242% * 4.6825% (0.13 0.02 0.02) = 0.082% HA LYS+ 102 - HD2 PRO 93 22.56 +/- 0.34 0.030% * 26.6778% (0.72 0.02 0.02) = 0.057% Distance limit 4.08 A violated in 20 structures by 1.70 A, eliminated. Peak unassigned. Peak 3020 (1.43, 3.58, 50.24 ppm): 13 chemical-shift based assignments, quality = 0.687, support = 2.0, residual support = 5.39: QB ALA 110 - HD2 PRO 93 2.92 +/- 0.69 99.797% * 92.9394% (0.69 2.00 5.39) = 99.999% kept QB ALA 61 - HD2 PRO 93 12.36 +/- 0.53 0.028% * 0.9803% (0.72 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 PRO 93 9.64 +/- 0.58 0.130% * 0.1721% (0.13 0.02 0.02) = 0.000% HG LEU 80 - HD2 PRO 93 16.33 +/- 1.01 0.007% * 0.9482% (0.70 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 PRO 93 13.92 +/- 0.67 0.016% * 0.3032% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 PRO 93 15.70 +/- 1.04 0.009% * 0.4782% (0.35 0.02 0.02) = 0.000% HG LEU 73 - HD2 PRO 93 17.81 +/- 0.54 0.004% * 0.5959% (0.44 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 PRO 93 18.58 +/- 1.11 0.003% * 0.7867% (0.58 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 PRO 93 21.59 +/- 0.75 0.001% * 0.8811% (0.65 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 PRO 93 21.57 +/- 1.11 0.001% * 0.9294% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD2 PRO 93 18.68 +/- 1.00 0.003% * 0.3351% (0.25 0.02 0.02) = 0.000% HG LEU 40 - HD2 PRO 93 20.69 +/- 0.66 0.002% * 0.1721% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 PRO 93 24.80 +/- 1.04 0.001% * 0.4782% (0.35 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.04 A, kept. Peak 3021 (1.42, 3.34, 50.24 ppm): 24 chemical-shift based assignments, quality = 0.689, support = 1.09, residual support = 6.99: QB ALA 110 - HD3 PRO 93 3.78 +/- 0.39 64.454% * 58.7303% (0.78 0.75 5.39) = 87.280% kept HB3 LEU 67 - HD3 PRO 68 4.63 +/- 0.19 20.548% * 26.7659% (0.08 3.42 18.03) = 12.681% kept QG LYS+ 66 - HD3 PRO 68 5.33 +/- 0.88 14.490% * 0.0992% (0.05 0.02 0.02) = 0.033% QB ALA 61 - HD3 PRO 93 12.01 +/- 0.43 0.062% * 1.1680% (0.58 0.02 0.02) = 0.002% HB3 LYS+ 74 - HD3 PRO 93 13.11 +/- 0.69 0.038% * 1.4457% (0.72 0.02 0.02) = 0.001% QB ALA 61 - HD3 PRO 68 9.93 +/- 0.46 0.201% * 0.2079% (0.10 0.02 0.02) = 0.001% HB2 LEU 80 - HD3 PRO 93 15.28 +/- 0.98 0.018% * 1.7079% (0.85 0.02 0.02) = 0.001% HG LEU 80 - HD3 PRO 93 15.82 +/- 0.98 0.013% * 1.5081% (0.75 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 68 13.59 +/- 0.87 0.032% * 0.2966% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 68 15.32 +/- 2.40 0.032% * 0.2684% (0.13 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 93 17.94 +/- 0.22 0.006% * 0.9499% (0.47 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 93 19.90 +/- 0.90 0.003% * 1.5081% (0.75 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 93 21.09 +/- 0.75 0.002% * 1.6667% (0.83 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 68 15.10 +/- 0.76 0.017% * 0.1691% (0.08 0.02 0.02) = 0.000% QG LYS+ 66 - HD3 PRO 93 18.77 +/- 1.06 0.004% * 0.5573% (0.28 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 68 15.12 +/- 2.21 0.024% * 0.0893% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 PRO 68 17.02 +/- 0.72 0.008% * 0.2573% (0.13 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 93 17.67 +/- 0.55 0.006% * 0.3162% (0.16 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 68 13.63 +/- 0.71 0.030% * 0.0563% (0.03 0.02 0.02) = 0.000% HB3 LEU 67 - HD3 PRO 93 21.81 +/- 0.98 0.002% * 0.8788% (0.44 0.02 0.02) = 0.000% QB ALA 110 - HD3 PRO 68 18.59 +/- 0.93 0.005% * 0.2787% (0.14 0.02 0.02) = 0.000% HG LEU 80 - HD3 PRO 68 23.69 +/- 1.01 0.001% * 0.2684% (0.13 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 93 26.69 +/- 1.87 0.001% * 0.5020% (0.25 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 PRO 68 24.45 +/- 1.03 0.001% * 0.3040% (0.15 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.09 A, kept. Peak 3022 (0.65, 3.95, 72.97 ppm): 1 chemical-shift based assignment, quality = 0.285, support = 2.0, residual support = 5.5: QG2 ILE 89 - HB THR 94 2.17 +/- 0.19 100.000% *100.0000% (0.28 2.00 5.50) = 100.000% kept Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 3023 (0.10, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.771, support = 2.0, residual support = 5.5: QD1 ILE 89 - HB THR 94 2.52 +/- 0.23 99.767% * 98.9959% (0.77 2.00 5.50) = 99.998% kept QG2 VAL 83 - HB THR 94 7.35 +/- 0.48 0.221% * 0.7366% (0.57 0.02 0.02) = 0.002% QD2 LEU 31 - HB THR 94 11.70 +/- 0.29 0.012% * 0.2674% (0.21 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 3024 (3.06, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 2.96, residual support = 27.1: T HB2 PHE 45 - HB THR 94 2.77 +/- 0.41 99.964% * 99.8423% (0.81 10.00 2.96 27.14) = 100.000% kept QE LYS+ 111 - HB THR 94 12.12 +/- 0.51 0.020% * 0.1032% (0.83 1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HB THR 94 12.42 +/- 0.70 0.016% * 0.0544% (0.44 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 3025 (5.59, 3.95, 72.97 ppm): 1 chemical-shift based assignment, quality = 0.146, support = 0.02, residual support = 0.02: HA LEU 73 - HB THR 94 12.77 +/- 0.42 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 2.89 A violated in 20 structures by 9.89 A, eliminated. Peak unassigned. Peak 3026 (8.03, 3.95, 72.97 ppm): 3 chemical-shift based assignments, quality = 0.833, support = 3.08, residual support = 25.3: O HN THR 94 - HB THR 94 2.74 +/- 0.13 99.920% * 99.3309% (0.83 3.08 25.27) = 100.000% kept HN GLU- 79 - HB THR 94 11.14 +/- 0.54 0.024% * 0.4695% (0.61 0.02 0.02) = 0.000% HN SER 85 - HB THR 94 9.68 +/- 0.37 0.056% * 0.1996% (0.26 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 3027 (8.74, 3.95, 72.97 ppm): 2 chemical-shift based assignments, quality = 0.806, support = 3.3, residual support = 27.1: HN PHE 45 - HB THR 94 4.03 +/- 0.31 93.781% * 99.4994% (0.81 3.30 27.14) = 99.967% kept HN ALA 110 - HB THR 94 6.48 +/- 0.40 6.219% * 0.5006% (0.67 0.02 0.02) = 0.033% Distance limit 4.09 A violated in 0 structures by 0.08 A, kept. Peak 3028 (5.61, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.411, support = 0.02, residual support = 0.02: HA LYS+ 106 - QG2 THR 94 4.70 +/- 0.25 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.38 A violated in 20 structures by 1.32 A, eliminated. Peak unassigned. Peak 3030 (9.88, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 3.96, residual support = 14.1: HN PHE 95 - QG2 THR 94 2.39 +/- 0.27 100.000% *100.0000% (0.97 3.96 14.12) = 100.000% kept Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 3031 (4.33, 5.96, 55.53 ppm): 6 chemical-shift based assignments, quality = 0.598, support = 0.0199, residual support = 0.0199: HA TRP 87 - HA PHE 95 10.58 +/- 0.37 28.008% * 25.3593% (0.76 0.02 0.02) = 46.659% kept HA PHE 59 - HA PHE 95 9.40 +/- 0.67 56.267% * 8.2742% (0.25 0.02 0.02) = 30.583% kept HA LEU 104 - HA PHE 95 12.54 +/- 0.14 9.806% * 27.7167% (0.84 0.02 0.02) = 17.854% kept HA ASP- 86 - HA PHE 95 13.92 +/- 0.30 5.326% * 12.4539% (0.38 0.02 0.02) = 4.357% kept HA GLU- 14 - HA PHE 95 21.00 +/- 0.73 0.453% * 14.8769% (0.45 0.02 0.02) = 0.443% HA ALA 12 - HA PHE 95 25.84 +/- 1.73 0.140% * 11.3190% (0.34 0.02 0.02) = 0.104% Distance limit 3.41 A violated in 20 structures by 5.09 A, eliminated. Peak unassigned. Peak 3032 (7.03, 5.96, 55.53 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.44, residual support = 73.5: QD PHE 95 - HA PHE 95 2.15 +/- 0.42 99.987% * 99.8140% (0.87 3.44 73.53) = 100.000% kept HN ALA 47 - HA PHE 95 10.87 +/- 0.23 0.013% * 0.1860% (0.28 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 3033 (9.33, 5.96, 55.53 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 12.0: O HN MET 96 - HA PHE 95 2.20 +/- 0.02 99.994% * 99.8765% (0.80 4.00 11.99) = 100.000% kept HN PHE 72 - HA PHE 95 11.06 +/- 0.36 0.006% * 0.1235% (0.20 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 3034 (9.89, 5.96, 55.53 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.33, residual support = 73.5: O HN PHE 95 - HA PHE 95 2.93 +/- 0.00 100.000% *100.0000% (0.53 4.33 73.53) = 100.000% kept Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 3035 (7.03, 3.20, 40.96 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.0, residual support = 73.5: O QD PHE 95 - HB2 PHE 95 2.36 +/- 0.08 99.995% * 99.7868% (0.87 3.00 73.53) = 100.000% kept HN ALA 47 - HB2 PHE 95 12.41 +/- 0.37 0.005% * 0.2132% (0.28 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 3036 (7.03, 2.54, 40.96 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.31, residual support = 73.5: O QD PHE 95 - HB3 PHE 95 2.70 +/- 0.15 99.991% * 99.8068% (0.87 3.31 73.53) = 100.000% kept HN ALA 47 - HB3 PHE 95 12.68 +/- 0.33 0.009% * 0.1932% (0.28 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 3037 (9.89, 2.54, 40.96 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 4.2, residual support = 73.5: O HN PHE 95 - HB3 PHE 95 3.59 +/- 0.07 100.000% *100.0000% (0.53 4.20 73.53) = 100.000% kept Distance limit 3.69 A violated in 0 structures by 0.00 A, kept. Peak 3038 (9.89, 3.20, 40.96 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 3.87, residual support = 73.5: O HN PHE 95 - HB2 PHE 95 2.40 +/- 0.10 100.000% *100.0000% (0.53 3.87 73.53) = 100.000% kept Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 3039 (1.14, 2.54, 40.96 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 1.73, residual support = 45.7: QG2 VAL 107 - HB3 PHE 95 4.25 +/- 0.24 89.857% * 95.9770% (0.84 1.74 45.68) = 99.933% kept HG13 ILE 119 - HB3 PHE 95 6.60 +/- 0.72 8.966% * 0.5443% (0.41 0.02 0.02) = 0.057% HG13 ILE 103 - HB3 PHE 95 9.60 +/- 0.53 0.742% * 0.4969% (0.38 0.02 0.02) = 0.004% HG2 LYS+ 121 - HB3 PHE 95 11.52 +/- 0.68 0.256% * 1.2977% (0.98 0.02 0.02) = 0.004% QB ALA 20 - HB3 PHE 95 12.75 +/- 0.52 0.132% * 1.1873% (0.90 0.02 0.02) = 0.002% HB3 LEU 31 - HB3 PHE 95 15.06 +/- 0.54 0.047% * 0.4969% (0.38 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 5 structures by 0.44 A, kept. Peak 3040 (0.60, 2.54, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.624, support = 1.27, residual support = 2.56: QD1 LEU 63 - HB3 PHE 95 4.33 +/- 0.83 81.906% * 44.4008% (0.57 1.34 1.44) = 82.532% kept QD2 LEU 115 - HB3 PHE 95 6.04 +/- 0.64 14.873% * 51.6459% (0.90 0.98 7.86) = 17.432% kept QD1 LEU 104 - HB3 PHE 95 9.74 +/- 0.66 0.593% * 1.1732% (1.00 0.02 0.02) = 0.016% QG2 ILE 89 - HB3 PHE 95 7.87 +/- 0.18 1.933% * 0.1810% (0.15 0.02 0.02) = 0.008% QD1 LEU 73 - HB3 PHE 95 10.07 +/- 0.65 0.472% * 0.6642% (0.57 0.02 0.02) = 0.007% QG1 VAL 83 - HB3 PHE 95 12.46 +/- 0.71 0.132% * 0.8519% (0.73 0.02 0.02) = 0.003% QD2 LEU 80 - HB3 PHE 95 13.19 +/- 0.69 0.090% * 1.0830% (0.92 0.02 0.02) = 0.002% Distance limit 3.58 A violated in 5 structures by 0.49 A, kept. Peak 3041 (0.38, 2.54, 40.96 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 0.75, residual support = 1.49: QG1 VAL 42 - HB3 PHE 95 3.96 +/- 0.18 98.712% * 93.8162% (0.65 0.75 1.49) = 99.973% kept QB ALA 64 - HB3 PHE 95 8.89 +/- 0.51 0.913% * 2.0347% (0.53 0.02 0.02) = 0.020% QB ALA 47 - HB3 PHE 95 12.00 +/- 0.37 0.136% * 2.9555% (0.76 0.02 0.02) = 0.004% HG2 LYS+ 112 - HB3 PHE 95 11.35 +/- 1.20 0.239% * 1.1936% (0.31 0.02 0.02) = 0.003% Distance limit 3.60 A violated in 3 structures by 0.36 A, kept. Peak 3042 (1.13, 3.20, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 3.6, residual support = 45.7: QG2 VAL 107 - HB2 PHE 95 2.98 +/- 0.23 99.308% * 94.2673% (0.34 3.60 45.68) = 99.990% kept HG13 ILE 119 - HB2 PHE 95 7.40 +/- 0.69 0.602% * 1.3786% (0.90 0.02 0.02) = 0.009% HG2 LYS+ 121 - HB2 PHE 95 11.77 +/- 0.72 0.032% * 0.8703% (0.57 0.02 0.02) = 0.000% QB ALA 20 - HB2 PHE 95 13.60 +/- 0.45 0.012% * 1.4190% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PHE 95 11.44 +/- 0.69 0.037% * 0.4274% (0.28 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PHE 95 16.30 +/- 0.52 0.004% * 1.3334% (0.87 0.02 0.02) = 0.000% QG1 VAL 24 - HB2 PHE 95 15.70 +/- 1.32 0.006% * 0.3042% (0.20 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 3043 (2.40, 3.20, 40.96 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 4.31, residual support = 45.7: T HB VAL 107 - HB2 PHE 95 1.83 +/- 0.14 99.985% * 99.6841% (0.80 10.00 4.31 45.68) = 100.000% kept QE LYS+ 112 - HB2 PHE 95 9.06 +/- 0.55 0.008% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 PHE 95 9.39 +/- 0.35 0.006% * 0.0467% (0.38 1.00 0.02 1.89) = 0.000% QG GLU- 79 - HB2 PHE 95 17.10 +/- 0.72 0.000% * 0.0855% (0.69 1.00 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 95 20.10 +/- 0.70 0.000% * 0.1178% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 PHE 95 18.33 +/- 0.64 0.000% * 0.0192% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.00 A, kept. Peak 3044 (0.10, 1.19, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 0.75, residual support = 5.5: QD1 ILE 89 - QG2 THR 94 2.02 +/- 0.33 99.857% * 97.3666% (0.92 0.75 5.50) = 99.997% kept QG2 VAL 83 - QG2 THR 94 6.37 +/- 0.45 0.130% * 1.9321% (0.69 0.02 0.02) = 0.003% QD2 LEU 31 - QG2 THR 94 9.45 +/- 0.39 0.013% * 0.7014% (0.25 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 3045 (5.63, 5.31, 54.03 ppm): 1 chemical-shift based assignment, quality = 0.972, support = 1.11, residual support = 2.21: T HA LYS+ 106 - HA MET 96 2.54 +/- 0.22 100.000% *100.0000% (0.97 10.00 1.11 2.21) = 100.000% kept Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 3046 (8.40, 5.31, 54.03 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 6.07, residual support = 45.0: O HN PHE 97 - HA MET 96 2.22 +/- 0.02 99.991% * 99.5705% (0.88 6.07 45.02) = 100.000% kept HN LEU 115 - HA MET 96 10.85 +/- 0.30 0.007% * 0.3278% (0.88 0.02 0.02) = 0.000% HN ASP- 113 - HA MET 96 14.64 +/- 0.27 0.001% * 0.1016% (0.27 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.00 A, kept. Peak 3047 (9.31, 5.31, 54.03 ppm): 1 chemical-shift based assignment, quality = 0.634, support = 4.09, residual support = 115.5: O HN MET 96 - HA MET 96 2.91 +/- 0.00 100.000% *100.0000% (0.63 4.09 115.51) = 100.000% kept Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 3048 (6.70, 2.21, 36.87 ppm): 3 chemical-shift based assignments, quality = 0.487, support = 1.97, residual support = 9.79: T QE PHE 45 - HB2 MET 96 3.56 +/- 0.26 99.111% * 98.2931% (0.49 10.00 1.97 9.79) = 99.997% kept T HZ PHE 72 - HB2 MET 96 11.38 +/- 1.24 0.137% * 1.5661% (0.76 10.00 0.02 0.02) = 0.002% QD PHE 72 - HB2 MET 96 8.42 +/- 0.77 0.752% * 0.1408% (0.69 1.00 0.02 0.02) = 0.001% Distance limit 3.69 A violated in 0 structures by 0.05 A, kept. Peak 3049 (8.39, 2.21, 36.87 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.07, residual support = 45.0: HN PHE 97 - HB2 MET 96 4.21 +/- 0.12 99.808% * 99.4519% (0.92 6.07 45.02) = 100.000% kept HN LEU 115 - HB2 MET 96 13.26 +/- 0.28 0.105% * 0.3274% (0.92 0.02 0.02) = 0.000% HN ASN 35 - HB2 MET 96 13.73 +/- 0.29 0.085% * 0.0480% (0.14 0.02 0.02) = 0.000% HN ALA 12 - HB2 MET 96 25.94 +/- 2.91 0.003% * 0.1727% (0.49 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.38 A, kept. Peak 3050 (9.31, 2.21, 36.87 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 4.05, residual support = 115.5: O HN MET 96 - HB2 MET 96 2.59 +/- 0.06 100.000% *100.0000% (0.65 4.05 115.51) = 100.000% kept Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 3051 (6.72, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.589, support = 0.02, residual support = 0.02: QD PHE 72 - HB3 MET 96 9.58 +/- 0.75 83.006% * 18.3422% (0.22 0.02 0.02) = 52.316% kept HZ PHE 72 - HB3 MET 96 12.60 +/- 1.31 16.994% * 81.6578% (0.99 0.02 0.02) = 47.684% kept Distance limit 3.54 A violated in 20 structures by 5.74 A, eliminated. Peak unassigned. Peak 3052 (9.31, 1.93, 36.87 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 3.97, residual support = 115.5: O HN MET 96 - HB3 MET 96 2.74 +/- 0.09 100.000% *100.0000% (0.65 3.97 115.51) = 100.000% kept Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3053 (0.74, 2.21, 36.87 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 16.4: QG1 VAL 43 - HB2 MET 96 2.28 +/- 0.48 99.703% * 94.5898% (0.73 2.00 16.41) = 99.997% kept QG1 VAL 41 - HB2 MET 96 7.37 +/- 0.24 0.203% * 0.6853% (0.53 0.02 0.02) = 0.001% QD2 LEU 104 - HB2 MET 96 9.23 +/- 0.28 0.042% * 1.0431% (0.80 0.02 0.02) = 0.000% QG2 THR 46 - HB2 MET 96 10.69 +/- 0.49 0.021% * 1.2768% (0.98 0.02 0.02) = 0.000% QG2 VAL 18 - HB2 MET 96 10.62 +/- 0.60 0.021% * 1.2025% (0.92 0.02 0.02) = 0.000% QD1 ILE 19 - HB2 MET 96 12.37 +/- 0.78 0.010% * 1.2025% (0.92 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 3054 (0.08, 2.21, 36.87 ppm): 3 chemical-shift based assignments, quality = 0.685, support = 1.5, residual support = 5.96: QD1 ILE 89 - HB2 MET 96 4.22 +/- 0.07 85.013% * 96.5403% (0.69 1.50 5.98) = 99.685% kept QG2 VAL 83 - HB2 MET 96 6.12 +/- 0.29 9.395% * 1.7298% (0.92 0.02 0.02) = 0.197% QD2 LEU 31 - HB2 MET 96 6.71 +/- 0.39 5.592% * 1.7298% (0.92 0.02 0.02) = 0.118% Distance limit 3.79 A violated in 0 structures by 0.43 A, kept. Peak 3055 (0.10, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 1.5, residual support = 5.98: T QD1 ILE 89 - HB3 MET 96 3.10 +/- 0.12 98.276% * 99.9203% (0.69 10.00 1.50 5.98) = 99.999% kept QG2 VAL 83 - HB3 MET 96 6.14 +/- 0.33 1.724% * 0.0797% (0.41 1.00 0.02 0.02) = 0.001% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 3056 (8.39, 2.61, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 5.6, residual support = 45.0: HN PHE 97 - HG2 MET 96 3.43 +/- 0.68 99.771% * 99.1286% (0.92 5.60 45.02) = 100.000% kept HN LEU 115 - HB2 PRO 52 11.11 +/- 0.72 0.137% * 0.1041% (0.27 0.02 0.02) = 0.000% HN LEU 115 - HG2 MET 96 13.58 +/- 0.71 0.034% * 0.3543% (0.92 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 96 14.05 +/- 0.77 0.044% * 0.0519% (0.14 0.02 0.02) = 0.000% HN PHE 97 - HB2 PRO 52 16.68 +/- 0.37 0.012% * 0.1041% (0.27 0.02 0.02) = 0.000% HN ALA 12 - HG2 MET 96 27.79 +/- 3.25 0.001% * 0.1868% (0.49 0.02 0.02) = 0.000% HN ALA 12 - HB2 PRO 52 33.51 +/- 2.63 0.000% * 0.0549% (0.14 0.02 0.02) = 0.000% HN ASN 35 - HB2 PRO 52 28.42 +/- 0.47 0.000% * 0.0153% (0.04 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.08 A, kept. Peak 3057 (8.40, 2.47, 32.67 ppm): 3 chemical-shift based assignments, quality = 0.544, support = 6.05, residual support = 45.0: HN PHE 97 - HG3 MET 96 3.26 +/- 0.52 99.973% * 99.5691% (0.54 6.05 45.02) = 100.000% kept HN LEU 115 - HG3 MET 96 13.79 +/- 0.60 0.022% * 0.3290% (0.54 0.02 0.02) = 0.000% HN ASP- 113 - HG3 MET 96 17.57 +/- 0.55 0.005% * 0.1020% (0.17 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.02 A, kept. Peak 3058 (1.19, 2.61, 32.67 ppm): 12 chemical-shift based assignments, quality = 0.303, support = 2.26, residual support = 8.86: HG13 ILE 103 - HG2 MET 96 3.42 +/- 0.35 91.461% * 48.1003% (0.25 2.39 9.45) = 92.750% kept QG2 THR 94 - HG2 MET 96 5.34 +/- 0.39 7.555% * 45.4704% (0.99 0.57 1.31) = 7.243% kept QG2 THR 94 - HB2 PRO 52 9.11 +/- 0.15 0.284% * 0.4691% (0.29 0.02 0.02) = 0.003% HB3 LEU 71 - HG2 MET 96 11.83 +/- 0.61 0.066% * 1.2902% (0.80 0.02 0.02) = 0.002% HG3 LYS+ 111 - HB2 PRO 52 8.64 +/- 0.98 0.467% * 0.0730% (0.05 0.02 0.02) = 0.001% HB3 LYS+ 112 - HB2 PRO 52 11.67 +/- 0.86 0.070% * 0.4639% (0.29 0.02 0.02) = 0.001% HD2 LYS+ 112 - HB2 PRO 52 11.47 +/- 0.94 0.076% * 0.4106% (0.25 0.02 0.02) = 0.001% HB3 LYS+ 112 - HG2 MET 96 18.75 +/- 0.86 0.004% * 1.5793% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG2 MET 96 18.93 +/- 1.20 0.004% * 1.3976% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG2 MET 96 16.07 +/- 0.81 0.009% * 0.2486% (0.15 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 PRO 52 23.19 +/- 0.67 0.001% * 0.3790% (0.24 0.02 0.02) = 0.000% HG13 ILE 103 - HB2 PRO 52 19.67 +/- 0.43 0.003% * 0.1180% (0.07 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.01 A, kept. Peak 3059 (0.98, 2.61, 32.67 ppm): 16 chemical-shift based assignments, quality = 0.778, support = 2.54, residual support = 9.45: QG2 ILE 103 - HG2 MET 96 4.31 +/- 0.61 31.351% * 71.8108% (1.00 2.89 9.45) = 57.047% kept QD1 ILE 103 - HG2 MET 96 3.63 +/- 0.75 67.055% * 25.2712% (0.49 2.09 9.45) = 42.938% kept QD2 LEU 40 - HG2 MET 96 7.42 +/- 0.47 1.021% * 0.4710% (0.95 0.02 0.02) = 0.012% HB VAL 75 - HG2 MET 96 9.73 +/- 0.45 0.224% * 0.1869% (0.38 0.02 0.02) = 0.001% QD1 LEU 67 - HG2 MET 96 11.89 +/- 1.27 0.074% * 0.4805% (0.97 0.02 0.02) = 0.001% QD2 LEU 71 - HG2 MET 96 11.64 +/- 0.62 0.079% * 0.3020% (0.61 0.02 0.02) = 0.001% HG3 LYS+ 74 - HG2 MET 96 14.50 +/- 0.56 0.020% * 0.4935% (0.99 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 MET 96 12.53 +/- 0.69 0.046% * 0.1537% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PRO 52 12.64 +/- 0.78 0.046% * 0.1450% (0.29 0.02 0.02) = 0.000% HB VAL 75 - HB2 PRO 52 13.28 +/- 0.47 0.033% * 0.0549% (0.11 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 PRO 52 16.65 +/- 0.42 0.008% * 0.1459% (0.29 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 PRO 52 14.09 +/- 0.73 0.023% * 0.0451% (0.09 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 PRO 52 17.78 +/- 1.41 0.006% * 0.1412% (0.28 0.02 0.02) = 0.000% QD2 LEU 40 - HB2 PRO 52 18.62 +/- 0.53 0.004% * 0.1384% (0.28 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 PRO 52 16.65 +/- 0.91 0.007% * 0.0712% (0.14 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 PRO 52 19.71 +/- 0.68 0.003% * 0.0887% (0.18 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.05 A, kept. Peak 3060 (1.37, 2.47, 32.67 ppm): 14 chemical-shift based assignments, quality = 0.226, support = 0.392, residual support = 0.418: HG LEU 98 - HG3 MET 96 3.23 +/- 0.95 78.176% * 20.9780% (0.25 0.24 0.39) = 73.686% kept QB LEU 98 - HG3 MET 96 4.51 +/- 0.40 13.027% * 42.1193% (0.14 0.88 0.39) = 24.653% kept HG3 LYS+ 106 - HG3 MET 96 5.30 +/- 0.65 8.088% * 4.2935% (0.61 0.02 2.21) = 1.560% kept HB VAL 42 - HG3 MET 96 7.99 +/- 0.49 0.347% * 3.8591% (0.54 0.02 0.02) = 0.060% HG3 LYS+ 102 - HG3 MET 96 10.64 +/- 1.24 0.081% * 4.1527% (0.59 0.02 0.02) = 0.015% QB ALA 84 - HG3 MET 96 9.87 +/- 0.37 0.100% * 2.2639% (0.32 0.02 0.02) = 0.010% HB3 LEU 73 - HG3 MET 96 11.78 +/- 0.67 0.034% * 4.0705% (0.57 0.02 0.02) = 0.006% HB3 ASP- 44 - HG3 MET 96 9.82 +/- 0.28 0.106% * 0.8516% (0.12 0.02 0.02) = 0.004% HB3 PRO 93 - HG3 MET 96 12.79 +/- 0.66 0.024% * 2.4362% (0.34 0.02 0.02) = 0.003% HG3 LYS+ 33 - HG3 MET 96 15.37 +/- 0.64 0.007% * 3.5942% (0.51 0.02 0.02) = 0.001% HB2 LYS+ 112 - HG3 MET 96 18.88 +/- 0.46 0.002% * 4.2649% (0.60 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 MET 96 19.42 +/- 0.92 0.002% * 3.8591% (0.54 0.02 0.02) = 0.000% QB ALA 124 - HG3 MET 96 16.97 +/- 0.95 0.004% * 1.3281% (0.19 0.02 0.02) = 0.000% QB ALA 12 - HG3 MET 96 22.30 +/- 2.09 0.001% * 1.9292% (0.27 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3061 (1.19, 2.47, 32.67 ppm): 6 chemical-shift based assignments, quality = 0.176, support = 2.31, residual support = 9.0: HG13 ILE 103 - HG3 MET 96 3.24 +/- 0.38 96.278% * 34.5051% (0.15 1.00 2.40 9.45) = 94.488% kept QG2 THR 94 - HG3 MET 96 5.76 +/- 0.29 3.639% * 53.2379% (0.60 1.00 0.93 1.31) = 5.510% kept HB3 LEU 71 - HG3 MET 96 11.24 +/- 0.72 0.071% * 0.9251% (0.49 1.00 0.02 0.02) = 0.002% T HD2 LYS+ 112 - HG3 MET 96 19.04 +/- 1.25 0.003% * 10.0212% (0.53 10.00 0.02 0.02) = 0.001% HB3 LYS+ 112 - HG3 MET 96 18.91 +/- 0.59 0.003% * 1.1324% (0.59 1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG3 MET 96 16.44 +/- 0.53 0.006% * 0.1783% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.01 A, kept. Peak 3062 (0.98, 2.47, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.467, support = 2.52, residual support = 9.45: QG2 ILE 103 - HG3 MET 96 4.36 +/- 0.47 29.998% * 72.2186% (0.61 2.86 9.45) = 55.546% kept QD1 ILE 103 - HG3 MET 96 3.71 +/- 0.69 67.518% * 25.6623% (0.30 2.09 9.45) = 44.426% kept QD2 LEU 40 - HG3 MET 96 6.94 +/- 0.49 1.910% * 0.4781% (0.57 0.02 0.02) = 0.023% HB VAL 75 - HG3 MET 96 9.75 +/- 0.56 0.281% * 0.1897% (0.23 0.02 0.02) = 0.001% QD1 LEU 67 - HG3 MET 96 11.49 +/- 1.27 0.099% * 0.4878% (0.59 0.02 0.02) = 0.001% QD2 LEU 71 - HG3 MET 96 11.16 +/- 0.56 0.113% * 0.3066% (0.37 0.02 0.02) = 0.001% HG3 LYS+ 74 - HG3 MET 96 14.41 +/- 0.56 0.025% * 0.5009% (0.60 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 MET 96 12.39 +/- 0.52 0.056% * 0.1560% (0.19 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.07 A, kept. Peak 3063 (9.70, 5.36, 56.63 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.49, residual support = 11.1: O HN LEU 98 - HA PHE 97 2.20 +/- 0.01 100.000% *100.0000% (0.80 3.49 11.09) = 100.000% kept Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 3064 (8.40, 5.36, 56.63 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 4.72, residual support = 62.5: O HN PHE 97 - HA PHE 97 2.93 +/- 0.00 99.981% * 99.4477% (0.90 4.72 62.50) = 100.000% kept HN LEU 115 - HA PHE 97 12.67 +/- 0.34 0.016% * 0.4216% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HA PHE 97 16.57 +/- 0.29 0.003% * 0.1307% (0.28 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3065 (7.15, 2.99, 40.60 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 2.44, residual support = 62.5: O T QD PHE 97 - HB2 PHE 97 2.34 +/- 0.11 99.972% * 99.9164% (0.45 10.00 2.44 62.50) = 100.000% kept HZ3 TRP 87 - HB2 PHE 97 9.29 +/- 0.60 0.028% * 0.0836% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 3066 (7.80, 2.99, 40.60 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 7.7, residual support = 60.7: HN ASP- 105 - HB2 PHE 97 2.42 +/- 0.15 99.997% * 99.8970% (0.95 7.70 60.73) = 100.000% kept HN ALA 88 - HB2 PHE 97 14.17 +/- 0.54 0.003% * 0.1030% (0.38 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 3067 (8.40, 2.99, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 4.83, residual support = 62.5: O HN PHE 97 - HB2 PHE 97 2.27 +/- 0.21 99.989% * 99.4600% (0.90 4.83 62.50) = 100.000% kept HN LEU 115 - HB2 PHE 97 10.78 +/- 0.45 0.009% * 0.4122% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HB2 PHE 97 14.58 +/- 0.45 0.002% * 0.1278% (0.28 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 3068 (1.86, 2.99, 40.60 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 3.79, residual support = 60.7: T HB3 ASP- 105 - HB2 PHE 97 2.74 +/- 0.28 94.649% * 98.4773% (0.99 10.00 3.79 60.73) = 99.960% kept T QB LYS+ 106 - HB2 PHE 97 4.72 +/- 0.29 4.663% * 0.7956% (0.80 10.00 0.02 11.41) = 0.040% HB ILE 103 - HB2 PHE 97 7.63 +/- 0.32 0.240% * 0.0994% (1.00 1.00 0.02 1.17) = 0.000% HG12 ILE 103 - HB2 PHE 97 7.23 +/- 0.65 0.407% * 0.0197% (0.20 1.00 0.02 1.17) = 0.000% HG LEU 123 - HB2 PHE 97 11.87 +/- 0.66 0.019% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 PHE 97 15.96 +/- 2.15 0.004% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PHE 97 15.24 +/- 0.45 0.004% * 0.0940% (0.95 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 PHE 97 14.01 +/- 0.52 0.006% * 0.0373% (0.38 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PHE 97 17.48 +/- 0.44 0.002% * 0.0891% (0.90 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PHE 97 14.91 +/- 0.46 0.004% * 0.0248% (0.25 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 PHE 97 18.84 +/- 0.33 0.001% * 0.0830% (0.84 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 PHE 97 21.14 +/- 0.90 0.001% * 0.0991% (1.00 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 PHE 97 19.09 +/- 0.51 0.001% * 0.0408% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3069 (1.01, 2.99, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.308, support = 4.62, residual support = 17.5: T HB2 LEU 104 - HB2 PHE 97 3.70 +/- 0.26 66.598% * 82.3923% (0.31 10.00 4.72 18.29) = 95.291% kept QG2 ILE 103 - HB2 PHE 97 4.70 +/- 0.37 17.933% * 9.7504% (0.25 1.00 2.93 1.17) = 3.036% kept QD2 LEU 40 - HB2 PHE 97 4.92 +/- 0.49 13.251% * 7.2523% (0.38 1.00 1.45 1.35) = 1.669% kept QD1 ILE 119 - HB2 PHE 97 8.21 +/- 0.61 0.612% * 0.1619% (0.61 1.00 0.02 0.02) = 0.002% QD1 LEU 67 - HB2 PHE 97 8.86 +/- 2.00 0.700% * 0.0911% (0.34 1.00 0.02 0.02) = 0.001% QG2 VAL 108 - HB2 PHE 97 7.79 +/- 0.32 0.858% * 0.0528% (0.20 1.00 0.02 0.02) = 0.001% HB VAL 75 - HB2 PHE 97 13.08 +/- 0.26 0.036% * 0.2525% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PHE 97 15.77 +/- 0.65 0.013% * 0.0468% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.06 A, kept. Peak 3070 (1.01, 2.36, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.325, support = 2.14, residual support = 9.34: T QD2 LEU 40 - HB3 PHE 97 3.62 +/- 0.38 20.996% * 79.6384% (0.36 10.00 1.11 1.35) = 52.830% kept HB2 LEU 104 - HB3 PHE 97 2.68 +/- 0.59 76.939% * 19.4020% (0.29 1.00 3.30 18.29) = 47.163% kept QG2 ILE 103 - HB3 PHE 97 5.18 +/- 0.56 1.380% * 0.0951% (0.24 1.00 0.02 1.17) = 0.004% QD1 LEU 67 - HB3 PHE 97 8.13 +/- 2.01 0.477% * 0.1301% (0.32 1.00 0.02 0.02) = 0.002% QD1 ILE 119 - HB3 PHE 97 8.58 +/- 0.89 0.150% * 0.2313% (0.57 1.00 0.02 0.02) = 0.001% QG2 VAL 108 - HB3 PHE 97 9.14 +/- 0.26 0.051% * 0.0755% (0.19 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB3 PHE 97 13.74 +/- 0.53 0.005% * 0.3608% (0.89 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 PHE 97 16.25 +/- 0.73 0.002% * 0.0668% (0.17 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 3071 (7.13, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 2.74, residual support = 62.5: O T QD PHE 97 - HB3 PHE 97 2.58 +/- 0.13 99.956% * 99.8821% (0.87 10.00 2.74 62.50) = 100.000% kept HZ3 TRP 87 - HB3 PHE 97 9.61 +/- 0.70 0.044% * 0.0939% (0.82 1.00 0.02 0.02) = 0.000% HE3 TRP 49 - HB3 PHE 97 25.72 +/- 0.51 0.000% * 0.0241% (0.21 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 3072 (7.82, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.46, support = 5.49, residual support = 60.7: HN ASP- 105 - HB3 PHE 97 2.70 +/- 0.57 99.993% * 99.0783% (0.46 5.49 60.73) = 100.000% kept HN ALA 88 - HB3 PHE 97 15.23 +/- 0.48 0.005% * 0.6433% (0.82 0.02 0.02) = 0.000% HN PHE 55 - HB3 PHE 97 19.17 +/- 0.62 0.002% * 0.2784% (0.36 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.02 A, kept. Peak 3073 (8.40, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 5.18, residual support = 62.5: O HN PHE 97 - HB3 PHE 97 3.41 +/- 0.17 99.935% * 99.4964% (0.85 5.18 62.50) = 100.000% kept HN LEU 115 - HB3 PHE 97 12.00 +/- 0.28 0.055% * 0.3844% (0.85 0.02 0.02) = 0.000% HN ASP- 113 - HB3 PHE 97 15.78 +/- 0.29 0.010% * 0.1192% (0.26 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.03 A, kept. Peak 3074 (1.87, 2.36, 40.60 ppm): 13 chemical-shift based assignments, quality = 0.723, support = 2.29, residual support = 60.7: HB3 ASP- 105 - HB3 PHE 97 3.32 +/- 0.42 96.222% * 89.2861% (0.72 1.00 2.29 60.73) = 99.959% kept QB LYS+ 106 - HB3 PHE 97 6.05 +/- 0.26 3.024% * 0.9985% (0.93 1.00 0.02 11.41) = 0.035% HB ILE 103 - HB3 PHE 97 7.83 +/- 0.54 0.617% * 0.6998% (0.65 1.00 0.02 1.17) = 0.005% HB3 LYS+ 38 - HB3 PHE 97 13.41 +/- 0.32 0.029% * 0.7397% (0.69 1.00 0.02 0.02) = 0.000% T HB3 PRO 58 - HB3 PHE 97 16.85 +/- 0.73 0.008% * 2.2680% (0.21 10.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 PHE 97 14.33 +/- 0.53 0.021% * 0.8837% (0.82 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB3 PHE 97 14.86 +/- 2.20 0.028% * 0.6590% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 PHE 97 13.93 +/- 0.52 0.025% * 0.5360% (0.50 1.00 0.02 0.02) = 0.000% HB ILE 56 - HB3 PHE 97 15.20 +/- 0.59 0.015% * 0.8837% (0.82 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 PHE 97 18.79 +/- 0.28 0.004% * 0.9404% (0.87 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 PHE 97 19.65 +/- 0.22 0.003% * 0.9831% (0.91 1.00 0.02 0.02) = 0.000% HB2 MET 92 - HB3 PHE 97 18.23 +/- 0.49 0.005% * 0.3823% (0.36 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 PHE 97 22.16 +/- 0.94 0.002% * 0.7397% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.03 A, kept. Peak 3075 (1.80, 5.51, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.36, support = 2.74, residual support = 22.3: HG12 ILE 103 - HA LEU 98 4.20 +/- 0.48 49.018% * 45.9338% (0.25 3.65 22.86) = 63.136% kept HB VAL 41 - HA LEU 98 4.84 +/- 1.02 32.856% * 28.4421% (0.38 1.50 29.38) = 26.203% kept QB LYS+ 102 - HA LEU 98 5.13 +/- 0.52 17.597% * 21.5766% (0.98 0.44 1.29) = 10.647% kept HB2 LEU 71 - HA LEU 98 9.10 +/- 0.48 0.484% * 1.0082% (1.00 0.02 0.02) = 0.014% QB LYS+ 66 - HA LEU 98 14.67 +/- 0.52 0.026% * 0.5721% (0.57 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 98 17.38 +/- 0.38 0.009% * 1.0104% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 98 18.50 +/- 0.33 0.006% * 0.8440% (0.84 0.02 0.02) = 0.000% HB3 GLN 17 - HA LEU 98 20.28 +/- 0.86 0.004% * 0.6129% (0.61 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.02 A, kept. Peak 3076 (4.29, 5.51, 53.84 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 2.92, residual support = 22.9: HA ILE 103 - HA LEU 98 2.21 +/- 0.15 98.838% * 94.0310% (0.73 2.92 22.86) = 99.997% kept HA LEU 104 - HA LEU 98 4.70 +/- 0.17 1.145% * 0.2469% (0.28 0.02 6.20) = 0.003% HA ASP- 44 - HA LEU 98 11.44 +/- 0.17 0.005% * 0.7963% (0.90 0.02 0.02) = 0.000% HA THR 39 - HA LEU 98 10.45 +/- 0.26 0.009% * 0.2469% (0.28 0.02 0.02) = 0.000% HA ASP- 86 - HA LEU 98 14.08 +/- 0.46 0.002% * 0.6447% (0.73 0.02 0.02) = 0.000% HA SER 85 - HA LEU 98 16.54 +/- 0.40 0.001% * 0.7416% (0.84 0.02 0.02) = 0.000% HB THR 77 - HA LEU 98 19.98 +/- 0.41 0.000% * 0.7416% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - HA LEU 98 22.71 +/- 1.40 0.000% * 0.5744% (0.65 0.02 0.02) = 0.000% HA GLU- 79 - HA LEU 98 22.11 +/- 0.29 0.000% * 0.3029% (0.34 0.02 0.02) = 0.000% HA MET 11 - HA LEU 98 28.07 +/- 3.86 0.000% * 0.8196% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HA LEU 98 26.14 +/- 2.60 0.000% * 0.6785% (0.76 0.02 0.02) = 0.000% HA1 GLY 51 - HA LEU 98 26.34 +/- 0.32 0.000% * 0.1757% (0.20 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 3077 (7.80, 5.51, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 3.56, residual support = 4.59: HN ASP- 105 - HA LEU 98 4.13 +/- 0.15 99.933% * 99.7775% (0.95 3.56 4.59) = 100.000% kept HN ALA 88 - HA LEU 98 14.02 +/- 0.38 0.067% * 0.2225% (0.38 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 1 structures by 0.31 A, kept. Peak 3078 (8.34, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 3.95, residual support = 15.6: O HN LYS+ 99 - HA LEU 98 2.33 +/- 0.07 99.478% * 98.9773% (0.80 3.95 15.58) = 99.998% kept HE1 HIS 122 - HA LEU 98 8.25 +/- 3.26 0.513% * 0.4547% (0.73 0.02 0.02) = 0.002% HN ASN 35 - HA LEU 98 11.20 +/- 0.29 0.008% * 0.2136% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HA LEU 98 22.76 +/- 1.73 0.000% * 0.3545% (0.57 0.02 0.02) = 0.000% Distance limit 2.73 A violated in 0 structures by 0.00 A, kept. Peak 3079 (9.38, 5.51, 53.84 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 2.81, residual support = 6.2: HN LEU 104 - HA LEU 98 2.13 +/- 0.18 99.997% * 99.5340% (0.92 2.81 6.20) = 100.000% kept HN PHE 72 - HA LEU 98 12.27 +/- 0.23 0.003% * 0.4660% (0.61 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 3080 (9.69, 5.51, 53.84 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.21, residual support = 81.6: O HN LEU 98 - HA LEU 98 2.93 +/- 0.01 100.000% *100.0000% (0.98 5.21 81.58) = 100.000% kept Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 3081 (1.84, 1.41, 47.50 ppm): 13 chemical-shift based assignments, quality = 0.428, support = 3.67, residual support = 29.1: T HB VAL 41 - QB LEU 98 2.37 +/- 1.02 81.247% * 81.0354% (0.42 10.00 3.69 29.38) = 95.609% kept HG12 ILE 103 - QB LEU 98 3.26 +/- 0.54 18.079% * 16.7213% (0.56 1.00 3.11 22.86) = 4.390% kept HB ILE 103 - QB LEU 98 4.86 +/- 0.31 0.580% * 0.1144% (0.60 1.00 0.02 22.86) = 0.001% T QB LYS+ 106 - QB LEU 98 6.96 +/- 0.32 0.060% * 0.5138% (0.27 10.00 0.02 0.02) = 0.000% T QB LYS+ 33 - QB LEU 98 9.87 +/- 0.39 0.006% * 0.8104% (0.42 10.00 0.02 0.02) = 0.000% HB3 ASP- 105 - QB LEU 98 7.92 +/- 0.24 0.025% * 0.1010% (0.53 1.00 0.02 4.59) = 0.000% HG LEU 123 - QB LEU 98 15.22 +/- 0.75 0.000% * 0.1493% (0.78 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QB LEU 98 15.48 +/- 1.49 0.001% * 0.1209% (0.63 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QB LEU 98 13.81 +/- 0.46 0.001% * 0.0514% (0.27 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QB LEU 98 16.36 +/- 0.76 0.000% * 0.0684% (0.36 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QB LEU 98 15.69 +/- 0.32 0.000% * 0.0568% (0.30 1.00 0.02 0.02) = 0.000% HB3 PRO 52 - QB LEU 98 20.96 +/- 0.29 0.000% * 0.1493% (0.78 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QB LEU 98 22.79 +/- 0.66 0.000% * 0.1077% (0.56 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 3082 (8.35, 1.41, 47.50 ppm): 5 chemical-shift based assignments, quality = 0.268, support = 3.56, residual support = 15.6: HN LYS+ 99 - QB LEU 98 2.86 +/- 0.20 99.330% * 97.1494% (0.27 3.56 15.58) = 99.995% kept HN ASN 35 - QB LEU 98 8.29 +/- 0.37 0.178% * 1.4750% (0.72 0.02 0.02) = 0.003% HE1 HIS 122 - QB LEU 98 8.79 +/- 2.68 0.491% * 0.4403% (0.22 0.02 0.02) = 0.002% HN ALA 12 - QB LEU 98 22.74 +/- 3.07 0.001% * 0.6628% (0.33 0.02 0.02) = 0.000% HN GLU- 14 - QB LEU 98 19.23 +/- 1.54 0.001% * 0.2725% (0.13 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.01 A, kept. Peak 3083 (9.02, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 3.37, residual support = 29.4: HN VAL 41 - QB LEU 98 3.69 +/- 0.45 100.000% *100.0000% (0.85 3.37 29.38) = 100.000% kept Distance limit 3.87 A violated in 0 structures by 0.07 A, kept. Peak 3084 (9.69, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 5.17, residual support = 81.6: O HN LEU 98 - QB LEU 98 2.88 +/- 0.14 100.000% *100.0000% (0.85 5.17 81.58) = 100.000% kept Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 3085 (5.52, 1.35, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 4.04, residual support = 81.6: O HA LEU 98 - HG LEU 98 3.35 +/- 0.47 100.000% *100.0000% (0.69 4.04 81.58) = 100.000% kept Distance limit 3.89 A violated in 0 structures by 0.01 A, kept. Peak 3086 (9.69, 1.35, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.1, residual support = 81.6: HN LEU 98 - HG LEU 98 3.02 +/- 0.61 100.000% *100.0000% (0.98 4.10 81.58) = 100.000% kept Distance limit 3.63 A violated in 0 structures by 0.08 A, kept. Peak 3087 (4.31, 0.71, 25.69 ppm): 9 chemical-shift based assignments, quality = 0.249, support = 3.64, residual support = 22.9: T HA ILE 103 - QD1 LEU 98 2.73 +/- 0.39 98.962% * 95.3462% (0.25 10.00 3.64 22.86) = 99.977% kept T HA LEU 104 - QD1 LEU 98 6.30 +/- 0.55 0.705% * 2.9222% (0.76 10.00 0.02 6.20) = 0.022% HA ASP- 86 - QD1 LEU 98 8.67 +/- 0.42 0.144% * 0.3815% (1.00 1.00 0.02 0.02) = 0.001% HA ASP- 44 - QD1 LEU 98 8.48 +/- 0.93 0.148% * 0.1572% (0.41 1.00 0.02 0.02) = 0.000% HA SER 85 - QD1 LEU 98 10.89 +/- 0.54 0.033% * 0.1304% (0.34 1.00 0.02 0.02) = 0.000% HB THR 77 - QD1 LEU 98 14.30 +/- 0.91 0.007% * 0.1304% (0.34 1.00 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 98 19.12 +/- 1.15 0.001% * 0.3815% (1.00 1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 98 22.01 +/- 2.08 0.000% * 0.3790% (0.99 1.00 0.02 0.02) = 0.000% HA MET 11 - QD1 LEU 98 23.56 +/- 3.25 0.000% * 0.1714% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.04 A, kept. Peak 3088 (7.20, 0.71, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.792, support = 0.02, residual support = 0.02: HD1 TRP 27 - QD1 LEU 98 8.60 +/- 0.83 60.909% * 33.8723% (0.84 0.02 0.02) = 66.366% kept QD PHE 59 - QD1 LEU 98 10.79 +/- 1.17 19.566% * 33.8723% (0.84 0.02 0.02) = 21.319% kept HE21 GLN 30 - QD1 LEU 98 10.46 +/- 0.87 19.170% * 19.7390% (0.49 0.02 0.02) = 12.172% kept HH2 TRP 49 - QD1 LEU 98 20.37 +/- 1.07 0.355% * 12.5164% (0.31 0.02 0.02) = 0.143% Distance limit 3.46 A violated in 20 structures by 4.41 A, eliminated. Peak unassigned. Peak 3089 (0.61, 1.77, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 3.29, residual support = 19.0: T QD1 LEU 104 - HB2 LYS+ 99 2.06 +/- 0.27 99.987% * 98.4796% (0.69 10.00 3.29 19.00) = 100.000% kept T QD1 LEU 63 - HB2 LYS+ 99 10.55 +/- 1.11 0.007% * 0.2212% (0.15 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LYS+ 99 11.92 +/- 0.50 0.003% * 0.2212% (0.15 10.00 0.02 0.02) = 0.000% T QG2 ILE 89 - HB2 LYS+ 99 15.41 +/- 0.41 0.001% * 0.8117% (0.57 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LYS+ 99 15.04 +/- 0.88 0.001% * 0.1430% (1.00 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LYS+ 99 14.90 +/- 0.92 0.001% * 0.0589% (0.41 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LYS+ 99 17.26 +/- 0.83 0.000% * 0.0643% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 3090 (0.98, 1.77, 37.34 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 2.51, residual support = 15.0: T QD2 LEU 40 - HB2 LYS+ 99 3.02 +/- 0.77 97.990% * 99.5023% (0.95 10.00 2.51 15.03) = 99.998% kept QG2 ILE 103 - HB2 LYS+ 99 7.03 +/- 0.30 1.197% * 0.1050% (1.00 1.00 0.02 0.02) = 0.001% QD1 ILE 103 - HB2 LYS+ 99 8.33 +/- 0.70 0.534% * 0.0512% (0.49 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 LYS+ 99 9.71 +/- 1.76 0.165% * 0.1015% (0.97 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 LYS+ 99 10.77 +/- 0.76 0.074% * 0.0638% (0.61 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 99 12.49 +/- 0.52 0.035% * 0.0325% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LYS+ 99 20.62 +/- 0.88 0.002% * 0.1043% (0.99 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB2 LYS+ 99 17.72 +/- 0.56 0.004% * 0.0395% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.04 A, kept. Peak 3091 (8.35, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.309, support = 4.76, residual support = 176.6: O HN LYS+ 99 - HB2 LYS+ 99 2.90 +/- 0.19 96.801% * 97.8482% (0.31 4.76 176.61) = 99.988% kept HE1 HIS 122 - HB2 LYS+ 99 7.56 +/- 3.36 3.159% * 0.3324% (0.25 0.02 0.02) = 0.011% HN ASN 35 - HB2 LYS+ 99 10.87 +/- 0.41 0.039% * 1.1134% (0.84 0.02 0.02) = 0.000% HN ALA 12 - HB2 LYS+ 99 26.42 +/- 3.87 0.000% * 0.5003% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 99 22.65 +/- 2.27 0.001% * 0.2057% (0.15 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 3092 (8.34, 4.38, 58.15 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 5.11, residual support = 176.6: O HN LYS+ 99 - HA LYS+ 99 2.93 +/- 0.00 98.438% * 99.2072% (0.80 5.11 176.61) = 99.995% kept HE1 HIS 122 - HA LYS+ 99 7.97 +/- 2.91 1.368% * 0.3524% (0.73 0.02 0.02) = 0.005% HN ASN 35 - HA LYS+ 99 8.36 +/- 0.44 0.193% * 0.1656% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 99 20.36 +/- 1.97 0.001% * 0.2748% (0.57 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 3093 (10.12, 4.38, 58.15 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.82, residual support = 39.3: O HN GLU- 100 - HA LYS+ 99 2.18 +/- 0.00 100.000% *100.0000% (0.84 6.82 39.29) = 100.000% kept Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 3095 (3.01, 1.33, 26.01 ppm): 10 chemical-shift based assignments, quality = 0.882, support = 5.22, residual support = 181.4: O QE LYS+ 99 - HG2 LYS+ 99 2.52 +/- 0.49 55.869% * 80.9461% (0.99 5.33 176.61) = 85.054% kept O QE LYS+ 38 - HG2 LYS+ 38 2.64 +/- 0.45 43.893% * 18.1037% (0.26 4.58 208.56) = 14.945% kept QE LYS+ 38 - HG2 LYS+ 99 8.15 +/- 0.70 0.079% * 0.2899% (0.95 0.02 0.02) = 0.000% QE LYS+ 102 - HG2 LYS+ 99 8.70 +/- 1.42 0.077% * 0.2342% (0.76 0.02 1.24) = 0.000% QE LYS+ 99 - HG2 LYS+ 38 8.07 +/- 0.91 0.058% * 0.0828% (0.27 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 99 9.71 +/- 0.56 0.015% * 0.1046% (0.34 0.02 0.02) = 0.000% QE LYS+ 102 - HG2 LYS+ 38 12.49 +/- 1.77 0.007% * 0.0638% (0.21 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 99 17.46 +/- 0.44 0.001% * 0.1150% (0.38 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 38 16.71 +/- 0.54 0.001% * 0.0285% (0.09 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 38 18.59 +/- 0.41 0.000% * 0.0314% (0.10 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 3096 (4.38, 1.33, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.835, support = 7.05, residual support = 176.6: O T HA LYS+ 99 - HG2 LYS+ 99 2.63 +/- 0.36 81.669% * 98.9579% (0.84 10.00 7.05 176.61) = 99.988% kept HA LEU 40 - HG2 LYS+ 99 3.75 +/- 0.55 10.663% * 0.0671% (0.57 1.00 0.02 15.03) = 0.009% HA ASN 35 - HG2 LYS+ 38 4.15 +/- 0.42 7.290% * 0.0305% (0.26 1.00 0.02 0.02) = 0.003% HA ASN 35 - HG2 LYS+ 99 7.56 +/- 0.58 0.194% * 0.1121% (0.95 1.00 0.02 0.02) = 0.000% T HA LYS+ 99 - HG2 LYS+ 38 8.71 +/- 0.46 0.080% * 0.2697% (0.23 10.00 0.02 0.02) = 0.000% HA LEU 40 - HG2 LYS+ 38 8.49 +/- 0.23 0.091% * 0.0183% (0.15 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 99 13.24 +/- 1.19 0.006% * 0.1182% (1.00 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 99 17.67 +/- 1.41 0.001% * 0.0445% (0.38 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 99 22.24 +/- 0.66 0.000% * 0.1143% (0.97 1.00 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 38 19.00 +/- 1.32 0.001% * 0.0322% (0.27 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 38 17.43 +/- 1.43 0.001% * 0.0121% (0.10 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 99 22.63 +/- 1.97 0.000% * 0.0445% (0.38 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 99 21.70 +/- 0.69 0.000% * 0.0487% (0.41 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 99 22.74 +/- 0.61 0.000% * 0.0577% (0.49 1.00 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 38 20.52 +/- 2.50 0.001% * 0.0121% (0.10 1.00 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 38 28.08 +/- 0.90 0.000% * 0.0312% (0.26 1.00 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 38 26.54 +/- 0.52 0.000% * 0.0133% (0.11 1.00 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 38 30.01 +/- 0.70 0.000% * 0.0157% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 3097 (4.41, 3.81, 57.72 ppm): 20 chemical-shift based assignments, quality = 0.719, support = 0.0198, residual support = 0.621: HA LEU 40 - HA GLU- 100 5.57 +/- 0.78 33.036% * 5.0872% (0.80 1.00 0.02 0.02) = 85.356% kept HA SER 37 - HA LYS+ 38 5.10 +/- 0.03 47.502% * 0.2934% (0.05 1.00 0.02 8.51) = 7.078% kept HA SER 37 - HA GLU- 100 8.99 +/- 0.84 1.665% * 4.8552% (0.76 1.00 0.02 0.02) = 4.106% kept HA LEU 40 - HA LYS+ 38 6.07 +/- 0.04 16.579% * 0.3074% (0.05 1.00 0.02 0.02) = 2.588% kept HA VAL 42 - HA GLU- 100 10.29 +/- 0.42 0.700% * 1.4144% (0.22 1.00 0.02 0.02) = 0.503% T HA PRO 58 - HA GLU- 100 23.78 +/- 0.59 0.005% * 58.6465% (0.92 10.00 0.02 0.02) = 0.135% HA GLU- 15 - HA GLU- 100 17.67 +/- 1.64 0.031% * 6.0098% (0.95 1.00 0.02 0.02) = 0.093% HA GLN 17 - HA GLU- 100 19.58 +/- 1.04 0.015% * 4.8552% (0.76 1.00 0.02 0.02) = 0.036% HA SER 13 - HA GLU- 100 22.07 +/- 2.43 0.009% * 6.0098% (0.95 1.00 0.02 0.02) = 0.028% HA LEU 123 - HA GLU- 100 17.44 +/- 1.10 0.033% * 1.2573% (0.20 1.00 0.02 0.02) = 0.021% HA THR 46 - HA GLU- 100 23.33 +/- 0.45 0.005% * 5.3066% (0.84 1.00 0.02 0.02) = 0.014% HA VAL 42 - HA LYS+ 38 12.12 +/- 0.14 0.266% * 0.0855% (0.01 1.00 0.02 0.02) = 0.012% HA GLU- 15 - HA LYS+ 38 15.96 +/- 1.42 0.062% * 0.3631% (0.06 1.00 0.02 0.02) = 0.011% T HA PRO 58 - HA LYS+ 38 24.23 +/- 0.46 0.004% * 3.5438% (0.06 10.00 0.02 0.02) = 0.008% HA SER 13 - HA LYS+ 38 19.71 +/- 2.29 0.020% * 0.3631% (0.06 1.00 0.02 0.02) = 0.004% HA GLN 17 - HA LYS+ 38 18.62 +/- 0.82 0.021% * 0.2934% (0.05 1.00 0.02 0.02) = 0.003% HA ILE 56 - HA GLU- 100 24.24 +/- 0.81 0.004% * 0.8598% (0.14 1.00 0.02 0.02) = 0.002% HA LEU 123 - HA LYS+ 38 17.21 +/- 1.31 0.039% * 0.0760% (0.01 1.00 0.02 0.02) = 0.001% HA THR 46 - HA LYS+ 38 25.19 +/- 0.27 0.003% * 0.3207% (0.05 1.00 0.02 0.02) = 0.001% HA ILE 56 - HA LYS+ 38 25.64 +/- 0.84 0.003% * 0.0520% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 18 structures by 0.97 A, eliminated. Peak unassigned. Peak 3098 (8.85, 3.81, 57.72 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.85, residual support = 14.9: O HN GLY 101 - HA GLU- 100 2.89 +/- 0.34 99.092% * 99.9686% (1.00 3.85 14.93) = 100.000% kept HN GLY 101 - HA LYS+ 38 6.79 +/- 0.57 0.908% * 0.0314% (0.06 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 3099 (10.12, 3.81, 57.72 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 6.39, residual support = 75.1: O HN GLU- 100 - HA GLU- 100 2.26 +/- 0.12 98.607% * 99.9811% (0.84 6.39 75.12) = 100.000% kept HN GLU- 100 - HA LYS+ 38 4.65 +/- 0.25 1.393% * 0.0189% (0.05 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 3100 (4.00, 2.37, 29.04 ppm): 11 chemical-shift based assignments, quality = 0.741, support = 0.0198, residual support = 0.0198: T HA LYS+ 33 - HB2 GLU- 100 11.32 +/- 1.38 16.720% * 28.3278% (1.00 10.00 0.02 0.02) = 50.926% kept T HA GLN 32 - HB2 GLU- 100 10.08 +/- 1.22 34.345% * 8.7627% (0.31 10.00 0.02 0.02) = 32.360% kept T HA GLU- 29 - HB2 GLU- 100 15.01 +/- 1.15 3.061% * 27.8286% (0.98 10.00 0.02 0.02) = 9.159% kept HA VAL 70 - HB2 GLU- 100 11.20 +/- 0.65 18.833% * 2.3714% (0.84 1.00 0.02 0.02) = 4.802% kept HB2 SER 37 - HB2 GLU- 100 10.64 +/- 1.42 25.188% * 0.5618% (0.20 1.00 0.02 0.02) = 1.522% kept T HA GLN 116 - HB2 GLU- 100 22.32 +/- 0.73 0.344% * 23.7140% (0.84 10.00 0.02 0.02) = 0.878% HA VAL 18 - HB2 GLU- 100 19.25 +/- 0.88 0.731% * 2.7399% (0.97 1.00 0.02 0.02) = 0.215% HB2 SER 82 - HB2 GLU- 100 22.52 +/- 1.16 0.321% * 2.6208% (0.92 1.00 0.02 0.02) = 0.090% HA ALA 88 - HB2 GLU- 100 22.08 +/- 0.62 0.362% * 0.9684% (0.34 1.00 0.02 0.02) = 0.038% HA SER 48 - HB2 GLU- 100 30.58 +/- 0.55 0.046% * 1.6074% (0.57 1.00 0.02 0.02) = 0.008% HD2 PRO 52 - HB2 GLU- 100 30.52 +/- 0.57 0.050% * 0.4972% (0.18 1.00 0.02 0.02) = 0.003% Distance limit 3.30 A violated in 20 structures by 5.08 A, eliminated. Peak unassigned. Peak 3103 (1.31, 2.23, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.447, support = 5.27, residual support = 39.2: HG2 LYS+ 99 - HG2 GLU- 100 3.88 +/- 0.75 61.013% * 97.5016% (0.45 5.29 39.29) = 99.696% kept HG2 LYS+ 38 - HG2 GLU- 100 4.37 +/- 1.08 38.921% * 0.4655% (0.57 0.02 0.02) = 0.304% HB2 LEU 31 - HG2 GLU- 100 11.45 +/- 0.58 0.060% * 0.1440% (0.18 0.02 0.02) = 0.000% QB ALA 88 - HG2 GLU- 100 19.33 +/- 0.47 0.002% * 0.7373% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - HG2 GLU- 100 21.50 +/- 0.43 0.001% * 0.8059% (0.98 0.02 0.02) = 0.000% QG2 THR 23 - HG2 GLU- 100 20.77 +/- 0.90 0.002% * 0.1627% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG2 GLU- 100 27.29 +/- 0.73 0.000% * 0.1830% (0.22 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 6 structures by 0.64 A, kept. Peak 3104 (1.31, 2.12, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.45, support = 4.0, residual support = 38.7: HG2 LYS+ 99 - HG3 GLU- 100 2.98 +/- 1.00 86.440% * 89.4010% (0.45 4.05 39.29) = 98.593% kept HG2 LYS+ 38 - HG3 GLU- 100 5.52 +/- 1.21 13.506% * 8.1637% (0.57 0.29 0.02) = 1.407% kept HB2 LEU 31 - HG3 GLU- 100 11.03 +/- 0.80 0.051% * 0.1725% (0.18 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLU- 100 18.34 +/- 0.55 0.002% * 0.8833% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLU- 100 20.55 +/- 0.37 0.001% * 0.9654% (0.98 0.02 0.02) = 0.000% QG2 THR 23 - HG3 GLU- 100 20.32 +/- 0.88 0.001% * 0.1949% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 GLU- 100 25.99 +/- 0.92 0.000% * 0.2193% (0.22 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.03 A, kept. Peak 3105 (3.81, 2.12, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 4.46, residual support = 75.1: O HA GLU- 100 - HG3 GLU- 100 2.88 +/- 0.55 78.325% * 98.8298% (1.00 4.46 75.12) = 99.975% kept HA LYS+ 38 - HG3 GLU- 100 3.87 +/- 1.10 21.674% * 0.0878% (0.20 0.02 0.02) = 0.025% HA VAL 83 - HG3 GLU- 100 19.12 +/- 0.44 0.001% * 0.4437% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 GLU- 100 25.66 +/- 0.64 0.000% * 0.4398% (0.99 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLU- 100 27.27 +/- 0.70 0.000% * 0.1989% (0.45 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.04 A, kept. Peak 3106 (10.11, 2.12, 38.95 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.32, residual support = 75.1: HN GLU- 100 - HG3 GLU- 100 2.72 +/- 0.33 100.000% *100.0000% (0.97 4.32 75.12) = 100.000% kept Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 3107 (10.12, 2.23, 38.95 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 6.44, residual support = 75.1: HN GLU- 100 - HG2 GLU- 100 3.69 +/- 0.41 100.000% *100.0000% (0.84 6.44 75.12) = 100.000% kept Distance limit 4.03 A violated in 0 structures by 0.04 A, kept. Peak 3108 (7.76, 1.81, 34.65 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 4.67, residual support = 159.7: O HN LYS+ 102 - QB LYS+ 102 2.52 +/- 0.12 99.251% * 98.4504% (1.00 4.67 159.71) = 99.999% kept HN LYS+ 102 - HB VAL 41 6.64 +/- 1.46 0.570% * 0.1896% (0.45 0.02 0.02) = 0.001% HN THR 39 - HB VAL 41 8.20 +/- 0.54 0.099% * 0.1153% (0.27 0.02 0.02) = 0.000% HN GLU- 36 - HB VAL 41 9.70 +/- 0.79 0.038% * 0.1834% (0.43 0.02 0.02) = 0.000% HN THR 39 - QB LYS+ 102 11.35 +/- 1.33 0.014% * 0.2565% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - QB LYS+ 102 12.67 +/- 1.19 0.007% * 0.4082% (0.97 0.02 0.02) = 0.000% HD1 TRP 87 - HB VAL 41 11.07 +/- 0.60 0.015% * 0.1229% (0.29 0.02 0.02) = 0.000% HD1 TRP 87 - QB LYS+ 102 13.48 +/- 0.46 0.005% * 0.2736% (0.65 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 3109 (8.62, 1.81, 34.65 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.48, residual support = 22.5: HN ILE 103 - QB LYS+ 102 3.10 +/- 0.44 99.445% * 98.9501% (1.00 5.48 22.47) = 99.999% kept HN ILE 103 - HB VAL 41 8.05 +/- 0.96 0.533% * 0.1624% (0.45 0.02 0.02) = 0.001% HN GLN 90 - QB LYS+ 102 18.05 +/- 0.67 0.003% * 0.3418% (0.95 0.02 0.02) = 0.000% HN GLN 90 - HB VAL 41 16.54 +/- 0.79 0.006% * 0.1536% (0.43 0.02 0.02) = 0.000% HN GLY 109 - QB LYS+ 102 18.06 +/- 0.52 0.003% * 0.1901% (0.53 0.02 0.02) = 0.000% HN GLY 109 - HB VAL 41 17.56 +/- 0.67 0.004% * 0.0854% (0.24 0.02 0.02) = 0.000% HN SER 82 - HB VAL 41 17.25 +/- 0.51 0.004% * 0.0361% (0.10 0.02 0.02) = 0.000% HN SER 82 - QB LYS+ 102 19.69 +/- 0.57 0.002% * 0.0804% (0.22 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.02 A, kept. Peak 3110 (7.78, 1.45, 25.01 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 4.4, residual support = 159.7: HN LYS+ 102 - HG2 LYS+ 102 3.50 +/- 0.44 98.935% * 99.2082% (0.73 4.40 159.71) = 99.998% kept HN ASP- 105 - HG2 LYS+ 102 9.40 +/- 1.26 0.954% * 0.2332% (0.38 0.02 0.02) = 0.002% HN GLU- 36 - HG2 LYS+ 102 13.64 +/- 1.59 0.034% * 0.3269% (0.53 0.02 0.02) = 0.000% HN THR 39 - HG2 LYS+ 102 12.65 +/- 1.55 0.060% * 0.1088% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HG2 LYS+ 102 15.77 +/- 0.74 0.016% * 0.1229% (0.20 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.08 A, kept. Peak 3111 (3.95, 4.28, 62.30 ppm): 20 chemical-shift based assignments, quality = 0.637, support = 0.019, residual support = 0.019: T QB SER 85 - HA ILE 103 14.99 +/- 0.43 7.179% * 19.9520% (0.90 10.00 0.02 0.02) = 40.295% kept T QB SER 117 - HA ILE 103 13.68 +/- 0.56 12.384% * 7.5887% (0.34 10.00 0.02 0.02) = 26.439% kept HB THR 94 - HA ILE 103 12.95 +/- 0.41 17.326% * 1.7002% (0.76 1.00 0.02 0.02) = 8.287% kept HA LYS+ 121 - HA ILE 103 13.18 +/- 0.54 15.484% * 1.5282% (0.69 1.00 0.02 0.02) = 6.657% kept HA2 GLY 16 - HA THR 39 13.35 +/- 1.70 17.941% * 0.6592% (0.30 1.00 0.02 0.02) = 3.327% kept HA ALA 120 - HA ILE 103 15.84 +/- 0.48 5.094% * 2.2050% (0.99 1.00 0.02 0.02) = 3.160% kept T QB SER 48 - HA ILE 103 22.80 +/- 0.53 0.570% * 19.2979% (0.87 10.00 0.02 0.02) = 3.094% kept HA LYS+ 65 - HA THR 39 14.78 +/- 0.83 8.006% * 0.6139% (0.28 1.00 0.02 0.02) = 1.383% kept T QB SER 117 - HA THR 39 19.02 +/- 0.64 1.720% * 2.5072% (0.11 10.00 0.02 0.02) = 1.213% kept T QB SER 85 - HA THR 39 22.88 +/- 0.39 0.565% * 6.5917% (0.30 10.00 0.02 0.02) = 1.048% kept HA ALA 120 - HA THR 39 16.43 +/- 0.95 4.309% * 0.7285% (0.33 1.00 0.02 0.02) = 0.883% T HA2 GLY 51 - HA ILE 103 26.56 +/- 0.53 0.229% * 13.4936% (0.61 10.00 0.02 0.02) = 0.870% T HD2 PRO 52 - HA ILE 103 23.20 +/- 0.46 0.516% * 5.5474% (0.25 10.00 0.02 0.02) = 0.805% HA LYS+ 121 - HA THR 39 15.84 +/- 0.76 5.298% * 0.5049% (0.23 1.00 0.02 0.02) = 0.752% HA LYS+ 65 - HA ILE 103 20.61 +/- 0.82 1.076% * 1.8582% (0.84 1.00 0.02 0.02) = 0.563% HA2 GLY 16 - HA ILE 103 21.66 +/- 1.36 0.809% * 1.9952% (0.90 1.00 0.02 0.02) = 0.454% T QB SER 48 - HA THR 39 26.57 +/- 0.56 0.229% * 6.3756% (0.29 10.00 0.02 0.02) = 0.410% HB THR 94 - HA THR 39 20.72 +/- 0.36 1.017% * 0.5617% (0.25 1.00 0.02 0.02) = 0.161% T HA2 GLY 51 - HA THR 39 30.71 +/- 0.67 0.096% * 4.4580% (0.20 10.00 0.02 0.02) = 0.120% T HD2 PRO 52 - HA THR 39 28.36 +/- 0.53 0.154% * 1.8327% (0.08 10.00 0.02 0.02) = 0.080% Distance limit 3.06 A violated in 20 structures by 6.79 A, eliminated. Peak unassigned. Peak 3113 (9.38, 4.28, 62.30 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.82, residual support = 37.7: O HN LEU 104 - HA ILE 103 2.19 +/- 0.02 99.976% * 99.6479% (0.92 6.82 37.75) = 100.000% kept HN PHE 72 - HA THR 39 9.33 +/- 0.57 0.018% * 0.0635% (0.20 0.02 0.02) = 0.000% HN LEU 104 - HA THR 39 11.87 +/- 0.24 0.004% * 0.0966% (0.30 0.02 0.02) = 0.000% HN PHE 72 - HA ILE 103 14.06 +/- 0.31 0.001% * 0.1921% (0.61 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 3114 (7.75, 4.28, 62.30 ppm): 14 chemical-shift based assignments, quality = 0.351, support = 3.34, residual support = 33.1: O HN THR 39 - HA THR 39 2.85 +/- 0.01 96.202% * 30.3488% (0.33 3.32 33.90) = 92.629% kept HN LYS+ 102 - HA ILE 103 4.96 +/- 0.11 3.467% * 66.9907% (0.65 3.71 22.47) = 7.369% kept HN GLU- 36 - HA THR 39 7.83 +/- 0.13 0.224% * 0.1543% (0.28 0.02 0.02) = 0.001% HD1 TRP 87 - HA ILE 103 10.90 +/- 0.37 0.031% * 0.5577% (1.00 0.02 0.02) = 0.001% HN THR 39 - HA ILE 103 13.02 +/- 0.32 0.011% * 0.5540% (0.99 0.02 0.02) = 0.000% HN LYS+ 102 - HA THR 39 10.43 +/- 1.07 0.049% * 0.1195% (0.21 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.79 +/- 0.38 0.005% * 0.4669% (0.84 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 16.79 +/- 0.48 0.002% * 0.2721% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 16.81 +/- 0.52 0.002% * 0.1106% (0.20 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 19.07 +/- 0.34 0.001% * 0.1843% (0.33 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 17.20 +/- 0.38 0.002% * 0.0899% (0.16 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 103 17.85 +/- 0.45 0.002% * 0.0862% (0.15 0.02 0.02) = 0.000% HN ALA 61 - HA THR 39 17.59 +/- 0.56 0.002% * 0.0285% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 25.63 +/- 0.61 0.000% * 0.0365% (0.07 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 3115 (0.69, 4.28, 62.30 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 3.64, residual support = 22.9: T QD1 LEU 98 - HA ILE 103 2.73 +/- 0.39 99.942% * 99.6453% (0.41 10.00 3.64 22.86) = 100.000% kept QD1 LEU 98 - HA THR 39 10.54 +/- 0.46 0.040% * 0.0329% (0.14 1.00 0.02 0.02) = 0.000% QG2 ILE 19 - HA THR 39 12.62 +/- 0.56 0.013% * 0.0799% (0.33 1.00 0.02 0.02) = 0.000% QG2 ILE 19 - HA ILE 103 15.41 +/- 0.63 0.004% * 0.2418% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.02 A, kept. Peak 3116 (7.78, 0.98, 18.17 ppm): 5 chemical-shift based assignments, quality = 0.385, support = 2.91, residual support = 4.86: HN ASP- 105 - QG2 ILE 103 3.08 +/- 0.29 98.487% * 30.2665% (0.38 2.89 4.34) = 97.096% kept HN LYS+ 102 - QG2 ILE 103 6.47 +/- 0.18 1.287% * 69.2321% (0.73 3.42 22.47) = 2.903% kept HD1 TRP 87 - QG2 ILE 103 8.85 +/- 0.40 0.202% * 0.1104% (0.20 0.02 0.02) = 0.001% HN GLU- 36 - QG2 ILE 103 15.01 +/- 0.38 0.008% * 0.2934% (0.53 0.02 0.02) = 0.000% HN THR 39 - QG2 ILE 103 13.50 +/- 0.32 0.015% * 0.0977% (0.18 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.01 A, kept. Peak 3117 (9.39, 0.98, 18.17 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 6.64, residual support = 37.7: HN LEU 104 - QG2 ILE 103 3.06 +/- 0.27 99.986% * 99.9412% (0.90 6.64 37.75) = 100.000% kept HN PHE 72 - QG2 ILE 103 13.53 +/- 0.40 0.014% * 0.0588% (0.18 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 3118 (8.62, 1.86, 38.31 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.74, residual support = 138.2: O HN ILE 103 - HB ILE 103 2.11 +/- 0.06 99.998% * 99.4993% (1.00 6.74 138.18) = 100.000% kept HN GLN 90 - HB ILE 103 15.40 +/- 0.64 0.001% * 0.2795% (0.95 0.02 0.02) = 0.000% HN GLY 109 - HB ILE 103 15.58 +/- 0.45 0.001% * 0.1554% (0.53 0.02 0.02) = 0.000% HN SER 82 - HB ILE 103 18.39 +/- 0.51 0.000% * 0.0658% (0.22 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 3119 (4.31, 1.82, 28.60 ppm): 9 chemical-shift based assignments, quality = 0.2, support = 5.98, residual support = 138.2: O T HA ILE 103 - HG12 ILE 103 2.56 +/- 0.24 99.611% * 97.9216% (0.20 10.00 5.98 138.18) = 99.999% kept HA LEU 104 - HG12 ILE 103 6.64 +/- 0.21 0.343% * 0.3001% (0.61 1.00 0.02 37.75) = 0.001% HA ASP- 86 - HG12 ILE 103 10.43 +/- 0.68 0.028% * 0.3918% (0.80 1.00 0.02 0.02) = 0.000% HA ASP- 44 - HG12 ILE 103 11.75 +/- 0.65 0.011% * 0.1614% (0.33 1.00 0.02 0.02) = 0.000% HA SER 85 - HG12 ILE 103 13.22 +/- 0.59 0.006% * 0.1340% (0.27 1.00 0.02 0.02) = 0.000% HB THR 77 - HG12 ILE 103 18.17 +/- 0.51 0.001% * 0.1340% (0.27 1.00 0.02 0.02) = 0.000% HA GLU- 14 - HG12 ILE 103 25.13 +/- 1.40 0.000% * 0.3918% (0.80 1.00 0.02 0.02) = 0.000% HA ALA 12 - HG12 ILE 103 28.54 +/- 2.70 0.000% * 0.3892% (0.79 1.00 0.02 0.02) = 0.000% HA MET 11 - HG12 ILE 103 30.39 +/- 4.09 0.000% * 0.1761% (0.36 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3120 (8.62, 1.82, 28.60 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.91, residual support = 138.2: HN ILE 103 - HG12 ILE 103 2.94 +/- 0.28 99.981% * 99.5117% (0.80 6.91 138.18) = 100.000% kept HN GLN 90 - HG12 ILE 103 14.28 +/- 0.53 0.009% * 0.2726% (0.76 0.02 0.02) = 0.000% HN GLY 109 - HG12 ILE 103 15.20 +/- 0.53 0.007% * 0.1516% (0.42 0.02 0.02) = 0.000% HN SER 82 - HG12 ILE 103 16.54 +/- 0.49 0.004% * 0.0641% (0.18 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.04 A, kept. Peak 3121 (1.18, 1.82, 28.60 ppm): 6 chemical-shift based assignments, quality = 0.581, support = 4.3, residual support = 138.2: O T HG13 ILE 103 - HG12 ILE 103 1.75 +/- 0.00 99.990% * 99.2748% (0.58 10.00 4.30 138.18) = 100.000% kept QG2 THR 94 - HG12 ILE 103 8.61 +/- 0.46 0.008% * 0.1045% (0.61 1.00 0.02 0.02) = 0.000% T HB3 LEU 71 - HG12 ILE 103 12.74 +/- 0.74 0.001% * 0.4220% (0.25 10.00 0.02 0.02) = 0.000% QG2 VAL 107 - HG12 ILE 103 11.75 +/- 0.51 0.001% * 0.0380% (0.22 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HG12 ILE 103 22.04 +/- 0.77 0.000% * 0.1095% (0.64 1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG12 ILE 103 22.41 +/- 1.16 0.000% * 0.0513% (0.30 1.00 0.02 0.02) = 0.000% Distance limit 2.51 A violated in 0 structures by 0.00 A, kept. Peak 3122 (0.98, 1.82, 28.60 ppm): 8 chemical-shift based assignments, quality = 0.459, support = 4.74, residual support = 138.2: O T QD1 ILE 103 - HG12 ILE 103 2.14 +/- 0.01 90.912% * 32.5765% (0.39 10.00 4.61 138.18) = 83.104% kept O T QG2 ILE 103 - HG12 ILE 103 3.17 +/- 0.15 9.017% * 66.7776% (0.80 10.00 5.36 138.18) = 16.896% kept QD2 LEU 40 - HG12 ILE 103 7.31 +/- 0.55 0.064% * 0.0633% (0.76 1.00 0.02 0.02) = 0.000% T QD2 LEU 71 - HG12 ILE 103 12.68 +/- 0.64 0.002% * 0.4059% (0.49 10.00 0.02 0.02) = 0.000% QD1 LEU 67 - HG12 ILE 103 13.31 +/- 1.48 0.002% * 0.0646% (0.77 1.00 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 103 13.43 +/- 0.56 0.002% * 0.0251% (0.30 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HG12 ILE 103 14.61 +/- 0.53 0.001% * 0.0207% (0.25 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 103 18.46 +/- 0.78 0.000% * 0.0663% (0.79 1.00 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.00 A, kept. Peak 3123 (0.70, 1.82, 28.60 ppm): 2 chemical-shift based assignments, quality = 0.718, support = 4.42, residual support = 22.9: QD1 LEU 98 - HG12 ILE 103 2.01 +/- 0.30 99.999% * 99.6744% (0.72 4.42 22.86) = 100.000% kept QG2 ILE 19 - HG12 ILE 103 15.25 +/- 0.77 0.001% * 0.3256% (0.52 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 3124 (0.95, 1.16, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.768, support = 4.04, residual support = 138.2: O QD1 ILE 103 - HG13 ILE 103 2.14 +/- 0.01 68.522% * 79.5590% (0.84 3.97 138.18) = 89.876% kept O QG2 ILE 103 - HG13 ILE 103 2.45 +/- 0.13 31.475% * 19.5094% (0.18 4.64 138.18) = 10.124% kept QD2 LEU 71 - HG13 ILE 103 12.64 +/- 0.61 0.002% * 0.3486% (0.73 0.02 0.02) = 0.000% QG2 ILE 119 - HG13 ILE 103 13.62 +/- 0.61 0.001% * 0.4633% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 103 17.55 +/- 0.56 0.000% * 0.1197% (0.25 0.02 0.02) = 0.000% Distance limit 2.52 A violated in 0 structures by 0.00 A, kept. Peak 3125 (0.70, 1.16, 28.60 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 2.24, residual support = 22.9: QD1 LEU 98 - HG13 ILE 103 2.27 +/- 0.52 99.998% * 99.3594% (0.90 2.24 22.86) = 100.000% kept QG2 ILE 19 - HG13 ILE 103 15.01 +/- 0.71 0.002% * 0.6406% (0.65 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 3126 (7.17, 0.96, 13.94 ppm): 4 chemical-shift based assignments, quality = 0.522, support = 0.02, residual support = 0.02: HD1 TRP 27 - QD1 ILE 103 10.35 +/- 0.63 55.397% * 17.5479% (0.45 0.02 0.02) = 50.233% kept QD PHE 59 - QD1 ILE 103 11.57 +/- 1.01 30.666% * 17.5479% (0.45 0.02 0.02) = 27.807% kept HE21 GLN 30 - QD1 ILE 103 13.25 +/- 0.99 12.807% * 30.1124% (0.77 0.02 0.02) = 19.928% kept HH2 TRP 49 - QD1 ILE 103 19.86 +/- 0.99 1.130% * 34.7918% (0.89 0.02 0.02) = 2.031% kept Distance limit 3.90 A violated in 20 structures by 5.41 A, eliminated. Peak unassigned. Peak 3127 (7.70, 0.96, 13.94 ppm): 6 chemical-shift based assignments, quality = 0.526, support = 0.101, residual support = 0.02: HE3 TRP 87 - QD1 ILE 103 2.73 +/- 0.67 99.419% * 16.9321% (0.52 0.10 0.02) = 97.865% kept HN TRP 87 - QD1 ILE 103 6.80 +/- 0.70 0.520% * 70.3211% (0.67 0.31 0.02) = 2.127% kept HD21 ASN 69 - QD1 ILE 103 15.87 +/- 1.66 0.013% * 4.2608% (0.63 0.02 0.02) = 0.003% HN ALA 91 - QD1 ILE 103 11.68 +/- 0.83 0.033% * 1.3810% (0.21 0.02 0.02) = 0.003% HN GLN 17 - QD1 ILE 103 18.26 +/- 1.00 0.005% * 5.3805% (0.80 0.02 0.02) = 0.001% HN ALA 61 - QD1 ILE 103 15.80 +/- 0.80 0.011% * 1.7246% (0.26 0.02 0.02) = 0.001% Distance limit 3.56 A violated in 1 structures by 0.06 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3128 (8.62, 0.96, 13.94 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.69, residual support = 138.2: HN ILE 103 - QD1 ILE 103 3.57 +/- 0.59 99.585% * 99.4078% (0.92 5.69 138.18) = 99.999% kept HN GLN 90 - QD1 ILE 103 10.73 +/- 0.81 0.215% * 0.3306% (0.87 0.02 0.02) = 0.001% HN GLY 109 - QD1 ILE 103 11.54 +/- 0.91 0.147% * 0.1839% (0.49 0.02 0.02) = 0.000% HN SER 82 - QD1 ILE 103 13.18 +/- 0.59 0.053% * 0.0778% (0.21 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.10 A, kept. Peak 3129 (4.29, 1.16, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 138.2: O HA ILE 103 - HG13 ILE 103 2.55 +/- 0.42 99.408% * 96.6837% (0.73 5.40 138.18) = 99.999% kept HA LEU 104 - HG13 ILE 103 6.39 +/- 0.25 0.512% * 0.1372% (0.28 0.02 37.75) = 0.001% HA ASP- 44 - HG13 ILE 103 10.63 +/- 0.37 0.029% * 0.4424% (0.90 0.02 0.02) = 0.000% HA ASP- 86 - HG13 ILE 103 10.58 +/- 0.54 0.034% * 0.3582% (0.73 0.02 0.02) = 0.000% HA SER 85 - HG13 ILE 103 12.84 +/- 0.46 0.010% * 0.4120% (0.84 0.02 0.02) = 0.000% HB THR 77 - HG13 ILE 103 17.31 +/- 0.42 0.002% * 0.4120% (0.84 0.02 0.02) = 0.000% HA THR 39 - HG13 ILE 103 14.26 +/- 0.57 0.004% * 0.1372% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - HG13 ILE 103 20.00 +/- 0.45 0.001% * 0.1683% (0.34 0.02 0.02) = 0.000% HA GLU- 14 - HG13 ILE 103 24.90 +/- 1.11 0.000% * 0.3191% (0.65 0.02 0.02) = 0.000% HA MET 11 - HG13 ILE 103 30.45 +/- 3.78 0.000% * 0.4554% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HG13 ILE 103 28.51 +/- 2.38 0.000% * 0.3770% (0.76 0.02 0.02) = 0.000% HA1 GLY 51 - HG13 ILE 103 24.62 +/- 0.45 0.000% * 0.0976% (0.20 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3130 (8.62, 1.16, 28.60 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 6.23, residual support = 138.2: HN ILE 103 - HG13 ILE 103 3.94 +/- 0.12 99.854% * 99.4589% (1.00 6.23 138.18) = 100.000% kept HN GLN 90 - HG13 ILE 103 13.33 +/- 0.41 0.070% * 0.3021% (0.95 0.02 0.02) = 0.000% HN GLY 109 - HG13 ILE 103 13.78 +/- 0.40 0.057% * 0.1680% (0.53 0.02 0.02) = 0.000% HN SER 82 - HG13 ILE 103 16.43 +/- 0.36 0.019% * 0.0711% (0.22 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.11 A, kept. Peak 3131 (8.60, 0.98, 18.17 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.31, residual support = 138.2: HN ILE 103 - QG2 ILE 103 3.52 +/- 0.11 99.834% * 99.2328% (0.69 6.31 138.18) = 99.999% kept HN GLY 109 - QG2 ILE 103 11.32 +/- 0.33 0.094% * 0.4422% (0.97 0.02 0.02) = 0.000% HN GLN 90 - QG2 ILE 103 11.97 +/- 0.59 0.070% * 0.2230% (0.49 0.02 0.02) = 0.000% HE1 HIS 22 - QG2 ILE 103 20.86 +/- 1.02 0.003% * 0.1020% (0.22 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.07 A, kept. Peak 3132 (4.62, 1.86, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.73, residual support = 22.5: HA LYS+ 102 - HB ILE 103 4.36 +/- 0.11 99.952% * 98.7521% (0.38 4.73 22.47) = 100.000% kept HA ALA 20 - HB ILE 103 20.49 +/- 0.50 0.010% * 1.0276% (0.92 0.02 0.02) = 0.000% HA LEU 71 - HB ILE 103 16.24 +/- 0.37 0.038% * 0.2203% (0.20 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.38 A, kept. Peak 3133 (2.98, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.821, support = 4.72, residual support = 18.3: T HB2 PHE 97 - HB2 LEU 104 3.70 +/- 0.26 92.241% * 99.7054% (0.82 10.00 4.72 18.29) = 99.997% kept QE LYS+ 99 - HB2 LEU 104 6.02 +/- 0.64 6.512% * 0.0263% (0.22 1.00 0.02 19.00) = 0.002% QE LYS+ 106 - HB2 LEU 104 8.24 +/- 1.16 1.198% * 0.0945% (0.78 1.00 0.02 0.02) = 0.001% HB3 PHE 60 - HB2 LEU 104 13.96 +/- 0.89 0.039% * 0.0765% (0.63 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 LEU 104 16.94 +/- 0.50 0.011% * 0.0973% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.06 A, kept. Peak 3134 (7.80, 1.04, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 6.5, residual support = 38.7: HN ASP- 105 - HB2 LEU 104 2.55 +/- 0.16 99.998% * 99.8780% (0.82 6.50 38.73) = 100.000% kept HN ALA 88 - HB2 LEU 104 16.13 +/- 0.52 0.002% * 0.1220% (0.33 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 3135 (9.36, 1.04, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.357, support = 7.38, residual support = 217.8: O HN LEU 104 - HB2 LEU 104 2.38 +/- 0.11 99.996% * 99.3466% (0.36 7.38 217.76) = 100.000% kept HN PHE 72 - HB2 LEU 104 13.15 +/- 0.30 0.004% * 0.6534% (0.87 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 3136 (9.38, 0.86, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.705, support = 6.85, residual support = 217.8: O HN LEU 104 - HB3 LEU 104 3.56 +/- 0.04 99.978% * 99.8086% (0.71 6.85 217.76) = 100.000% kept HN PHE 72 - HB3 LEU 104 14.56 +/- 0.33 0.022% * 0.1914% (0.46 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3137 (9.38, 1.53, 26.82 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 7.42, residual support = 217.8: HN LEU 104 - HG LEU 104 2.90 +/- 0.25 99.988% * 99.8231% (0.92 7.42 217.76) = 100.000% kept HN PHE 72 - HG LEU 104 13.23 +/- 0.42 0.012% * 0.1769% (0.61 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.01 A, kept. Peak 3138 (8.33, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.979, support = 1.5, residual support = 19.0: HN LYS+ 99 - HG LEU 104 2.77 +/- 0.38 94.539% * 96.3289% (0.98 1.50 19.00) = 99.922% kept HE1 HIS 122 - HG LEU 104 6.92 +/- 3.30 5.456% * 1.3074% (1.00 0.02 0.02) = 0.078% HN GLN 30 - HG LEU 104 16.27 +/- 0.62 0.003% * 0.5875% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HG LEU 104 17.72 +/- 0.51 0.002% * 0.4918% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HG LEU 104 23.39 +/- 1.92 0.000% * 1.2844% (0.98 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.01 A, kept. Peak 3140 (9.36, 0.60, 26.08 ppm): 6 chemical-shift based assignments, quality = 0.383, support = 6.69, residual support = 206.2: HN LEU 104 - QD1 LEU 104 3.99 +/- 0.53 77.510% * 77.6589% (0.40 6.85 217.76) = 93.528% kept HN PHE 72 - QD1 LEU 73 5.16 +/- 0.24 19.263% * 21.6063% (0.18 4.27 39.53) = 6.467% kept HN PHE 72 - QD1 LEU 63 7.70 +/- 0.74 2.298% * 0.1013% (0.18 0.02 18.41) = 0.004% HN PHE 72 - QD1 LEU 104 11.36 +/- 0.61 0.157% * 0.5500% (0.96 0.02 0.02) = 0.001% HN LEU 104 - QD1 LEU 63 9.40 +/- 0.93 0.602% * 0.0417% (0.07 0.02 0.02) = 0.000% HN LEU 104 - QD1 LEU 73 11.46 +/- 0.57 0.169% * 0.0417% (0.07 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.17 A, kept. Peak 3141 (1.75, 0.60, 26.08 ppm): 12 chemical-shift based assignments, quality = 0.397, support = 3.29, residual support = 19.0: T HB2 LYS+ 99 - QD1 LEU 104 2.06 +/- 0.27 99.348% * 97.1108% (0.40 10.00 3.29 19.00) = 100.000% kept HB VAL 43 - QD1 LEU 73 5.58 +/- 1.00 0.598% * 0.0229% (0.09 1.00 0.02 8.25) = 0.000% T HB VAL 43 - QD1 LEU 104 10.77 +/- 0.75 0.007% * 1.2428% (0.51 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QD1 LEU 63 10.55 +/- 1.11 0.007% * 0.1789% (0.07 10.00 0.02 0.02) = 0.000% T HB ILE 89 - QD1 LEU 104 15.90 +/- 0.78 0.001% * 1.0590% (0.43 10.00 0.02 0.02) = 0.000% HB VAL 43 - QD1 LEU 63 8.57 +/- 0.87 0.026% * 0.0229% (0.09 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QD1 LEU 73 11.92 +/- 0.50 0.003% * 0.1789% (0.07 10.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 73 10.81 +/- 0.85 0.006% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 73 13.06 +/- 0.49 0.002% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 63 13.25 +/- 0.89 0.002% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 104 20.73 +/- 0.92 0.000% * 0.1059% (0.43 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 63 17.60 +/- 0.65 0.000% * 0.0195% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.01 A, kept. Peak 3142 (1.76, 0.73, 22.45 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 2.0, residual support = 19.0: HB2 LYS+ 99 - QD2 LEU 104 2.43 +/- 0.37 95.345% * 87.1245% (0.90 1.00 2.00 19.00) = 99.995% kept T HB VAL 43 - QD2 LEU 104 10.87 +/- 0.29 0.016% * 9.3754% (0.97 10.00 0.02 0.02) = 0.002% HB2 LYS+ 99 - QG1 VAL 41 4.84 +/- 0.47 2.944% * 0.0468% (0.05 1.00 0.02 0.02) = 0.002% T HB VAL 43 - QG1 VAL 41 7.74 +/- 0.42 0.119% * 0.5036% (0.05 10.00 0.02 1.44) = 0.001% HB3 GLN 17 - QG2 VAL 18 5.15 +/- 0.45 1.533% * 0.0372% (0.04 1.00 0.02 51.18) = 0.001% T HB VAL 43 - QG2 VAL 18 9.66 +/- 0.55 0.035% * 1.4406% (0.15 10.00 0.02 0.02) = 0.001% HB2 LYS+ 99 - QG2 VAL 18 15.12 +/- 1.24 0.003% * 0.1339% (0.14 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 104 20.26 +/- 0.40 0.000% * 0.8968% (0.92 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 VAL 18 16.01 +/- 0.70 0.002% * 0.1378% (0.14 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 19.33 +/- 0.86 0.001% * 0.2422% (0.25 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 41 17.45 +/- 0.42 0.001% * 0.0482% (0.05 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 14.71 +/- 0.75 0.003% * 0.0130% (0.01 1.00 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 0 structures by 0.03 A, kept. Peak 3144 (1.87, 2.23, 47.73 ppm): 13 chemical-shift based assignments, quality = 0.723, support = 3.14, residual support = 41.2: O T HB3 ASP- 105 - HB2 ASP- 105 1.75 +/- 0.00 99.820% * 98.4679% (0.72 10.00 3.14 41.18) = 100.000% kept QB LYS+ 106 - HB2 ASP- 105 5.06 +/- 0.08 0.172% * 0.1263% (0.93 1.00 0.02 20.24) = 0.000% HB ILE 103 - HB2 ASP- 105 8.73 +/- 0.26 0.007% * 0.0885% (0.65 1.00 0.02 4.34) = 0.000% T HB2 MET 92 - HB2 ASP- 105 16.60 +/- 0.76 0.000% * 0.4836% (0.36 10.00 0.02 0.02) = 0.000% HB ILE 56 - HB2 ASP- 105 13.78 +/- 0.51 0.000% * 0.1118% (0.82 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 105 17.95 +/- 2.29 0.000% * 0.0834% (0.61 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 105 18.05 +/- 0.74 0.000% * 0.1189% (0.87 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 105 17.55 +/- 0.33 0.000% * 0.0936% (0.69 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 ASP- 105 18.41 +/- 0.55 0.000% * 0.1118% (0.82 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 105 17.96 +/- 0.50 0.000% * 0.0678% (0.50 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 105 20.37 +/- 0.38 0.000% * 0.1243% (0.91 1.00 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ASP- 105 16.63 +/- 0.73 0.000% * 0.0287% (0.21 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 105 21.25 +/- 1.10 0.000% * 0.0936% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 3145 (0.25, 2.23, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.536, support = 1.59, residual support = 4.8: T QG2 THR 118 - HB2 ASP- 105 3.08 +/- 0.30 100.000% *100.0000% (0.54 10.00 1.59 4.80) = 100.000% kept Distance limit 3.20 A violated in 0 structures by 0.05 A, kept. Peak 3146 (0.25, 1.86, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 1.59, residual support = 4.8: T QG2 THR 118 - HB3 ASP- 105 3.36 +/- 0.18 100.000% *100.0000% (0.57 10.00 1.59 4.80) = 100.000% kept Distance limit 3.41 A violated in 0 structures by 0.04 A, kept. Peak 3147 (2.98, 2.23, 47.73 ppm): 5 chemical-shift based assignments, quality = 0.889, support = 4.65, residual support = 55.4: HB2 PHE 97 - HB2 ASP- 105 3.61 +/- 0.35 82.044% * 58.2285% (0.89 4.82 60.73) = 86.729% kept QE LYS+ 106 - HB2 ASP- 105 5.54 +/- 1.21 17.705% * 41.2861% (0.85 3.60 20.24) = 13.270% kept QE LYS+ 99 - HB2 ASP- 105 10.27 +/- 0.65 0.190% * 0.0638% (0.24 0.02 0.02) = 0.000% HB3 PHE 60 - HB2 ASP- 105 12.64 +/- 1.13 0.057% * 0.1857% (0.69 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 ASP- 105 18.51 +/- 0.52 0.005% * 0.2360% (0.87 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.01 A, kept. Peak 3148 (3.00, 1.86, 47.73 ppm): 7 chemical-shift based assignments, quality = 0.863, support = 3.79, residual support = 60.3: T HB2 PHE 97 - HB3 ASP- 105 2.74 +/- 0.28 97.613% * 67.7091% (0.87 10.00 3.79 60.73) = 98.941% kept T QE LYS+ 106 - HB3 ASP- 105 6.54 +/- 1.21 2.204% * 32.0903% (0.41 10.00 3.49 20.24) = 1.059% kept QE LYS+ 99 - HB3 ASP- 105 8.75 +/- 0.65 0.127% * 0.0567% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 102 - HB3 ASP- 105 10.81 +/- 0.98 0.040% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HB3 ASP- 105 12.56 +/- 1.07 0.013% * 0.0195% (0.25 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 ASP- 105 18.05 +/- 0.50 0.001% * 0.0700% (0.90 1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 ASP- 105 17.40 +/- 0.74 0.002% * 0.0350% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 3149 (4.79, 1.86, 47.73 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.12, residual support = 41.2: O T HA ASP- 105 - HB3 ASP- 105 3.02 +/- 0.03 99.998% * 99.8608% (0.87 10.00 3.12 41.18) = 100.000% kept HA LEU 80 - HB3 ASP- 105 21.89 +/- 0.67 0.001% * 0.0516% (0.45 1.00 0.02 0.02) = 0.000% HB THR 23 - HB3 ASP- 105 24.59 +/- 0.56 0.000% * 0.0698% (0.61 1.00 0.02 0.02) = 0.000% HA THR 23 - HB3 ASP- 105 23.54 +/- 0.48 0.000% * 0.0178% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 3150 (7.80, 1.86, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.946, support = 4.54, residual support = 41.2: O HN ASP- 105 - HB3 ASP- 105 2.84 +/- 0.10 99.996% * 99.8254% (0.95 4.54 41.18) = 100.000% kept HN ALA 88 - HB3 ASP- 105 15.79 +/- 0.62 0.004% * 0.1746% (0.38 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 3151 (8.99, 1.86, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 3.73, residual support = 20.2: HN LYS+ 106 - HB3 ASP- 105 3.79 +/- 0.14 99.544% * 99.5300% (0.18 3.73 20.24) = 99.998% kept HN VAL 41 - HB3 ASP- 105 9.37 +/- 0.37 0.456% * 0.4700% (0.15 0.02 0.02) = 0.002% Distance limit 3.78 A violated in 0 structures by 0.06 A, kept. Peak 3152 (7.13, 2.23, 47.73 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 3.55, residual support = 60.7: QD PHE 97 - HB2 ASP- 105 3.58 +/- 0.49 99.876% * 99.3392% (0.87 3.55 60.73) = 99.999% kept HZ3 TRP 87 - HB2 ASP- 105 11.49 +/- 0.61 0.123% * 0.5259% (0.82 0.02 0.02) = 0.001% HE3 TRP 49 - HB2 ASP- 105 24.66 +/- 0.57 0.001% * 0.1350% (0.21 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.02 A, kept. Peak 3153 (7.80, 2.23, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.895, support = 4.65, residual support = 41.2: O HN ASP- 105 - HB2 ASP- 105 3.78 +/- 0.09 99.975% * 99.8295% (0.89 4.65 41.18) = 100.000% kept HN ALA 88 - HB2 ASP- 105 15.22 +/- 0.64 0.025% * 0.1705% (0.36 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 3154 (8.99, 2.23, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.166, support = 3.74, residual support = 20.2: HN LYS+ 106 - HB2 ASP- 105 2.45 +/- 0.10 99.986% * 99.5309% (0.17 3.74 20.24) = 100.000% kept HN VAL 41 - HB2 ASP- 105 10.81 +/- 0.31 0.014% * 0.4691% (0.15 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 3155 (5.30, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 1.11, residual support = 2.21: T HA MET 96 - HA LYS+ 106 2.54 +/- 0.22 99.984% * 99.9219% (0.87 10.00 1.11 2.21) = 100.000% kept HA PHE 72 - HA LYS+ 106 11.18 +/- 0.38 0.016% * 0.0781% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 3156 (7.15, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 4.1, residual support = 11.4: QD PHE 97 - HA LYS+ 106 3.54 +/- 0.63 99.472% * 99.5936% (0.45 4.10 11.41) = 99.998% kept HZ3 TRP 87 - HA LYS+ 106 9.07 +/- 0.59 0.528% * 0.4064% (0.38 0.02 0.02) = 0.002% Distance limit 3.75 A violated in 0 structures by 0.09 A, kept. Peak 3157 (8.40, 5.63, 56.31 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 3.19, residual support = 11.4: HN PHE 97 - HA LYS+ 106 2.85 +/- 0.17 99.876% * 99.1864% (0.90 3.19 11.41) = 99.999% kept HN LEU 115 - HA LYS+ 106 8.97 +/- 0.22 0.110% * 0.6210% (0.90 0.02 0.02) = 0.001% HN ASP- 113 - HA LYS+ 106 12.70 +/- 0.28 0.014% * 0.1925% (0.28 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 3158 (8.98, 5.63, 56.31 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 5.18, residual support = 135.2: O HN LYS+ 106 - HA LYS+ 106 2.88 +/- 0.01 100.000% *100.0000% (0.61 5.18 135.17) = 100.000% kept Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 3159 (9.57, 5.63, 56.31 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.26, residual support = 25.3: O HN VAL 107 - HA LYS+ 106 2.19 +/- 0.01 100.000% * 99.5290% (0.99 4.26 25.29) = 100.000% kept HN GLY 51 - HA LYS+ 106 19.11 +/- 0.42 0.000% * 0.4710% (1.00 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 3160 (8.99, 1.87, 37.27 ppm): 2 chemical-shift based assignments, quality = 0.175, support = 5.4, residual support = 135.2: O HN LYS+ 106 - QB LYS+ 106 3.32 +/- 0.03 99.869% * 99.6750% (0.18 5.40 135.17) = 100.000% kept HN VAL 41 - QB LYS+ 106 10.08 +/- 0.29 0.131% * 0.3250% (0.15 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 3161 (9.57, 1.87, 37.27 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.87, residual support = 25.3: HN VAL 107 - QB LYS+ 106 3.28 +/- 0.06 99.995% * 99.5875% (0.99 4.87 25.29) = 100.000% kept HN GLY 51 - QB LYS+ 106 17.15 +/- 0.46 0.005% * 0.4125% (1.00 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3162 (1.39, 1.87, 37.27 ppm): 13 chemical-shift based assignments, quality = 0.607, support = 5.94, residual support = 135.2: O T HG3 LYS+ 106 - QB LYS+ 106 2.41 +/- 0.05 99.696% * 94.0497% (0.61 10.00 5.94 135.17) = 99.997% kept T QB LEU 98 - QB LYS+ 106 6.96 +/- 0.32 0.184% * 1.1260% (0.73 10.00 0.02 0.02) = 0.002% T HG3 LYS+ 102 - QB LYS+ 106 11.33 +/- 1.24 0.014% * 1.2416% (0.80 10.00 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 106 9.46 +/- 0.28 0.028% * 0.1391% (0.90 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 106 9.29 +/- 0.86 0.039% * 0.0637% (0.41 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 106 17.55 +/- 0.47 0.001% * 1.4668% (0.95 10.00 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 106 18.29 +/- 0.82 0.001% * 1.3906% (0.90 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 106 9.73 +/- 0.59 0.025% * 0.0210% (0.14 1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 106 13.43 +/- 0.43 0.003% * 0.1295% (0.84 1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 106 13.79 +/- 0.18 0.003% * 0.1126% (0.73 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 106 14.25 +/- 0.47 0.002% * 0.0695% (0.45 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 106 13.45 +/- 0.66 0.004% * 0.0431% (0.28 1.00 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 106 22.52 +/- 1.76 0.000% * 0.1467% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 3163 (1.03, 1.87, 37.27 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 0.567, residual support = 0.562: QG2 VAL 108 - QB LYS+ 106 3.01 +/- 0.14 99.283% * 93.1384% (1.00 0.57 0.56) = 99.976% kept HB2 LEU 104 - QB LYS+ 106 7.15 +/- 0.14 0.562% * 3.2249% (0.98 0.02 0.02) = 0.020% QD1 ILE 119 - QB LYS+ 106 9.08 +/- 0.63 0.144% * 2.5144% (0.76 0.02 0.02) = 0.004% HG3 LYS+ 112 - QB LYS+ 106 13.79 +/- 0.58 0.011% * 1.1223% (0.34 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 3164 (1.16, 1.87, 37.27 ppm): 6 chemical-shift based assignments, quality = 0.758, support = 4.21, residual support = 24.3: QG2 VAL 107 - QB LYS+ 106 5.54 +/- 0.04 5.595% * 98.6411% (0.76 4.39 25.29) = 96.008% kept QG2 THR 94 - QB LYS+ 106 3.57 +/- 0.30 76.596% * 0.1637% (0.28 0.02 0.02) = 2.181% kept HG13 ILE 103 - QB LYS+ 106 4.72 +/- 0.37 17.658% * 0.5874% (1.00 0.02 0.02) = 1.804% kept HG2 LYS+ 121 - QB LYS+ 106 10.78 +/- 0.48 0.111% * 0.3097% (0.53 0.02 0.02) = 0.006% HB3 LYS+ 112 - QB LYS+ 106 13.96 +/- 0.22 0.022% * 0.1817% (0.31 0.02 0.02) = 0.001% QB ALA 20 - QB LYS+ 106 14.38 +/- 0.41 0.019% * 0.1165% (0.20 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.05 A, kept. Peak 3165 (7.32, 1.55, 25.23 ppm): 18 chemical-shift based assignments, quality = 0.133, support = 4.99, residual support = 100.0: HN LYS+ 81 - QG LYS+ 81 2.20 +/- 0.24 99.938% * 82.2741% (0.13 4.99 100.00) = 99.999% kept HE3 TRP 27 - HG2 LYS+ 33 9.04 +/- 0.32 0.024% * 2.4289% (0.98 0.02 0.02) = 0.001% HN THR 23 - QG LYS+ 81 9.58 +/- 0.58 0.016% * 0.6242% (0.25 0.02 0.02) = 0.000% QE PHE 95 - HG2 LYS+ 106 10.99 +/- 0.36 0.008% * 0.8508% (0.34 0.02 0.02) = 0.000% HE3 TRP 27 - QG LYS+ 81 12.56 +/- 0.48 0.003% * 1.1629% (0.47 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 33 13.81 +/- 0.81 0.002% * 1.3037% (0.53 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 15.29 +/- 0.76 0.001% * 1.4730% (0.59 0.02 0.02) = 0.000% QE PHE 95 - QG LYS+ 81 14.01 +/- 0.37 0.002% * 0.6717% (0.27 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 15.96 +/- 0.77 0.001% * 1.4216% (0.57 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 33 14.63 +/- 1.71 0.002% * 0.4904% (0.20 0.02 0.02) = 0.000% QE PHE 95 - HG2 LYS+ 33 17.18 +/- 0.90 0.001% * 1.4029% (0.57 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 18.07 +/- 0.79 0.000% * 1.1223% (0.45 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 106 20.49 +/- 0.91 0.000% * 0.7907% (0.32 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 25.11 +/- 1.28 0.000% * 2.3440% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 18.81 +/- 0.87 0.000% * 0.4178% (0.17 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 20.85 +/- 0.76 0.000% * 0.6890% (0.28 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 106 18.87 +/- 0.64 0.000% * 0.2974% (0.12 0.02 0.02) = 0.000% HN LEU 67 - QG LYS+ 81 23.76 +/- 0.32 0.000% * 0.2348% (0.09 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 3166 (8.00, 1.55, 25.23 ppm): 9 chemical-shift based assignments, quality = 0.271, support = 0.726, residual support = 1.45: HN GLU- 79 - QG LYS+ 81 3.87 +/- 0.05 99.167% * 80.8068% (0.27 0.73 1.45) = 99.972% kept HN VAL 70 - HG2 LYS+ 33 10.26 +/- 1.76 0.460% * 3.9973% (0.49 0.02 0.02) = 0.023% HN THR 94 - HG2 LYS+ 106 10.91 +/- 0.43 0.204% * 0.9856% (0.12 0.02 0.02) = 0.003% HN THR 94 - QG LYS+ 81 11.60 +/- 0.44 0.141% * 0.7781% (0.09 0.02 0.02) = 0.001% HN VAL 70 - HG2 LYS+ 106 18.17 +/- 0.47 0.009% * 2.4242% (0.30 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 106 19.21 +/- 0.68 0.007% * 2.8197% (0.34 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 33 20.92 +/- 0.49 0.004% * 4.6493% (0.57 0.02 0.02) = 0.000% HN THR 94 - HG2 LYS+ 33 20.21 +/- 0.85 0.005% * 1.6252% (0.20 0.02 0.02) = 0.000% HN VAL 70 - QG LYS+ 81 23.33 +/- 0.40 0.002% * 1.9138% (0.23 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.04 A, kept. Peak 3167 (5.66, 1.37, 25.37 ppm): 4 chemical-shift based assignments, quality = 0.175, support = 5.66, residual support = 135.2: O HA LYS+ 106 - HG3 LYS+ 106 3.36 +/- 0.07 99.952% * 99.5647% (0.18 5.66 135.17) = 100.000% kept HA LYS+ 106 - HG3 LYS+ 102 13.11 +/- 1.38 0.041% * 0.0641% (0.03 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 33 19.01 +/- 0.55 0.003% * 0.2235% (0.11 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 65 18.58 +/- 0.86 0.004% * 0.1476% (0.07 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 3168 (3.19, 2.40, 36.05 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 4.31, residual support = 45.7: T HB2 PHE 95 - HB VAL 107 1.83 +/- 0.14 100.000% *100.0000% (0.69 10.00 4.31 45.68) = 100.000% kept Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 3169 (1.15, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.72, support = 3.2, residual support = 55.0: O T QG2 VAL 107 - HB VAL 107 2.11 +/- 0.02 99.917% * 99.7352% (0.72 10.00 3.20 55.04) = 100.000% kept HG13 ILE 119 - HB VAL 107 7.23 +/- 0.55 0.069% * 0.0199% (0.14 1.00 0.02 0.26) = 0.000% HG2 LYS+ 121 - HB VAL 107 10.87 +/- 0.53 0.006% * 0.0971% (0.70 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HB VAL 107 10.50 +/- 0.45 0.007% * 0.0651% (0.47 1.00 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 107 14.95 +/- 0.45 0.001% * 0.0651% (0.47 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 17.59 +/- 0.58 0.000% * 0.0176% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 3171 (1.10, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.712, support = 3.31, residual support = 55.0: O T QG1 VAL 107 - HB VAL 107 2.13 +/- 0.01 99.919% * 99.5954% (0.71 10.00 3.31 55.04) = 100.000% kept HG13 ILE 119 - HB VAL 107 7.23 +/- 0.55 0.073% * 0.0226% (0.16 1.00 0.02 0.26) = 0.000% HD3 LYS+ 112 - HB VAL 107 10.51 +/- 0.60 0.007% * 0.0849% (0.61 1.00 0.02 0.02) = 0.000% T QG2 VAL 24 - HB VAL 107 16.72 +/- 0.50 0.000% * 0.1779% (0.13 10.00 0.02 0.02) = 0.000% QG1 VAL 24 - HB VAL 107 17.02 +/- 1.32 0.000% * 0.0938% (0.67 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 17.59 +/- 0.58 0.000% * 0.0253% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 3172 (0.59, 2.40, 36.05 ppm): 7 chemical-shift based assignments, quality = 0.669, support = 0.0198, residual support = 3.08: QD2 LEU 115 - HB VAL 107 5.22 +/- 0.34 52.385% * 17.8728% (0.67 0.02 5.78) = 53.143% kept QD1 LEU 63 - HB VAL 107 5.66 +/- 0.97 39.390% * 18.9779% (0.71 0.02 0.02) = 42.431% kept QD2 LEU 63 - HB VAL 107 7.36 +/- 0.64 6.965% * 8.6803% (0.33 0.02 0.02) = 3.432% kept QD1 LEU 104 - HB VAL 107 10.48 +/- 0.55 0.783% * 13.2994% (0.50 0.02 0.02) = 0.591% QD1 LEU 73 - HB VAL 107 12.59 +/- 0.63 0.263% * 18.9779% (0.71 0.02 0.02) = 0.283% QD2 LEU 80 - HB VAL 107 15.12 +/- 0.68 0.086% * 17.3638% (0.65 0.02 0.02) = 0.085% QG1 VAL 83 - HB VAL 107 14.19 +/- 0.75 0.128% * 4.8278% (0.18 0.02 0.02) = 0.035% Distance limit 3.86 A violated in 19 structures by 0.78 A, eliminated. Peak unassigned. Peak 3173 (7.03, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 3.85, residual support = 45.7: QD PHE 95 - HB VAL 107 2.39 +/- 0.34 99.996% * 99.8339% (0.63 3.85 45.68) = 100.000% kept HN ALA 47 - HB VAL 107 13.52 +/- 0.39 0.004% * 0.1661% (0.20 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 3174 (7.15, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.325, support = 0.02, residual support = 2.44: QD PHE 97 - HB VAL 107 4.73 +/- 0.30 99.749% * 54.4328% (0.33 0.02 2.44) = 99.790% kept HZ3 TRP 87 - HB VAL 107 12.94 +/- 0.58 0.251% * 45.5672% (0.27 0.02 0.02) = 0.210% Distance limit 3.68 A violated in 19 structures by 1.04 A, eliminated. Peak unassigned. Peak 3175 (9.57, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.72, support = 3.33, residual support = 55.0: O HN VAL 107 - HB VAL 107 2.31 +/- 0.05 99.999% * 99.3983% (0.72 3.33 55.04) = 100.000% kept HN GLY 51 - HB VAL 107 16.25 +/- 0.59 0.001% * 0.6017% (0.73 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 3176 (9.86, 2.40, 36.05 ppm): 1 chemical-shift based assignment, quality = 0.47, support = 3.24, residual support = 45.7: HN PHE 95 - HB VAL 107 3.40 +/- 0.42 100.000% *100.0000% (0.47 3.24 45.68) = 100.000% kept Distance limit 4.05 A violated in 0 structures by 0.01 A, kept. Peak 3177 (1.15, 1.09, 22.46 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 3.52, residual support = 55.0: O QG2 VAL 107 - QG1 VAL 107 2.05 +/- 0.05 99.701% * 96.2219% (0.99 1.00 3.52 55.04) = 99.997% kept T HG13 ILE 119 - QG1 VAL 107 5.78 +/- 0.37 0.215% * 1.0915% (0.20 10.00 0.02 0.26) = 0.002% HG2 LYS+ 121 - QG1 VAL 107 7.64 +/- 0.40 0.039% * 0.5323% (0.97 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QG1 VAL 107 9.16 +/- 0.43 0.013% * 0.3568% (0.65 1.00 0.02 0.02) = 0.000% QB ALA 20 - QG2 VAL 24 10.28 +/- 0.26 0.006% * 0.0848% (0.15 1.00 0.02 0.02) = 0.000% T HB3 LEU 31 - QG1 VAL 107 15.70 +/- 0.43 0.001% * 0.9659% (0.18 10.00 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 VAL 24 8.47 +/- 0.35 0.021% * 0.0230% (0.04 1.00 0.02 0.02) = 0.000% QB ALA 20 - QG1 VAL 107 14.00 +/- 0.38 0.001% * 0.3568% (0.65 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QG2 VAL 24 12.20 +/- 0.54 0.002% * 0.0848% (0.15 1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 VAL 24 15.03 +/- 0.44 0.001% * 0.1299% (0.24 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 VAL 24 21.84 +/- 0.91 0.000% * 0.1265% (0.23 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QG2 VAL 24 19.32 +/- 0.81 0.000% * 0.0259% (0.05 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 3178 (2.39, 1.09, 22.46 ppm): 14 chemical-shift based assignments, quality = 0.647, support = 3.31, residual support = 55.0: O T HB VAL 107 - QG1 VAL 107 2.13 +/- 0.01 99.630% * 99.1597% (0.65 10.00 3.31 55.04) = 100.000% kept HB2 GLN 116 - QG1 VAL 107 6.06 +/- 0.15 0.189% * 0.0268% (0.18 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QG1 VAL 107 7.06 +/- 0.57 0.085% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QG2 VAL 24 7.43 +/- 0.60 0.064% * 0.0304% (0.20 1.00 0.02 0.02) = 0.000% QG GLN 32 - QG2 VAL 24 9.53 +/- 1.05 0.018% * 0.0363% (0.24 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QG1 VAL 107 11.01 +/- 0.41 0.005% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% T HB VAL 107 - QG2 VAL 24 16.72 +/- 0.50 0.000% * 0.2357% (0.15 10.00 0.02 0.02) = 0.000% HB3 PHE 45 - QG2 VAL 24 10.61 +/- 0.50 0.007% * 0.0091% (0.06 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QG1 VAL 107 17.24 +/- 0.71 0.000% * 0.1280% (0.84 1.00 0.02 0.02) = 0.000% QG GLN 32 - QG1 VAL 107 18.69 +/- 0.48 0.000% * 0.1529% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG1 VAL 107 15.87 +/- 0.64 0.001% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% T QE LYS+ 112 - QG2 VAL 24 20.19 +/- 0.52 0.000% * 0.0908% (0.06 10.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG2 VAL 24 15.71 +/- 0.75 0.001% * 0.0091% (0.06 1.00 0.02 0.02) = 0.000% HB2 GLN 116 - QG2 VAL 24 23.64 +/- 0.50 0.000% * 0.0064% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.00 A, kept. Peak 3179 (2.39, 1.15, 21.16 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.2, residual support = 55.0: O T HB VAL 107 - QG2 VAL 107 2.11 +/- 0.02 99.612% * 99.2330% (0.65 10.00 3.20 55.04) = 99.999% kept T QE LYS+ 112 - QG2 VAL 107 6.03 +/- 0.43 0.203% * 0.3825% (0.25 10.00 0.02 0.02) = 0.001% HB2 GLN 116 - QG2 VAL 107 6.11 +/- 0.11 0.171% * 0.0269% (0.18 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QG2 VAL 107 9.35 +/- 0.26 0.013% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QG2 VAL 107 16.00 +/- 0.62 0.001% * 0.1281% (0.84 1.00 0.02 0.02) = 0.000% QG GLN 32 - QG2 VAL 107 19.43 +/- 0.59 0.000% * 0.1531% (1.00 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG2 VAL 107 17.76 +/- 0.51 0.000% * 0.0382% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.00 A, kept. Peak 3180 (2.01, 1.15, 21.16 ppm): 12 chemical-shift based assignments, quality = 0.651, support = 0.982, residual support = 4.38: T QB GLU- 114 - QG2 VAL 107 3.12 +/- 0.54 85.383% * 90.4175% (0.65 10.00 0.99 4.43) = 98.874% kept HB2 LYS+ 111 - QG2 VAL 107 4.56 +/- 0.24 11.519% * 7.4984% (0.99 1.00 0.53 0.02) = 1.106% kept T HB ILE 119 - QG2 VAL 107 5.71 +/- 0.27 3.057% * 0.4959% (0.18 10.00 0.02 0.26) = 0.019% HB2 GLN 17 - QG2 VAL 107 15.91 +/- 0.58 0.006% * 0.2832% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 19 - QG2 VAL 107 15.27 +/- 0.54 0.008% * 0.1603% (0.57 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QG2 VAL 107 17.22 +/- 0.90 0.004% * 0.2832% (1.00 1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 107 17.03 +/- 0.96 0.004% * 0.2267% (0.80 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - QG2 VAL 107 16.35 +/- 1.55 0.006% * 0.1378% (0.49 1.00 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 107 17.71 +/- 0.48 0.003% * 0.1164% (0.41 1.00 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 107 16.35 +/- 0.55 0.005% * 0.0496% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 VAL 107 21.83 +/- 0.35 0.001% * 0.2679% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 107 17.97 +/- 0.52 0.003% * 0.0630% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 2 structures by 0.33 A, kept. Peak 3181 (0.59, 1.09, 22.46 ppm): 14 chemical-shift based assignments, quality = 0.192, support = 0.89, residual support = 3.9: T QG1 VAL 83 - QG2 VAL 24 2.23 +/- 0.51 80.394% * 9.1688% (0.06 10.00 0.41 0.96) = 65.126% kept QD2 LEU 80 - QG2 VAL 24 3.67 +/- 0.83 14.834% * 17.2266% (0.21 1.00 2.15 11.61) = 22.578% kept QD2 LEU 115 - QG1 VAL 107 4.24 +/- 0.30 3.067% * 42.0394% (0.92 1.00 1.21 5.78) = 11.393% kept T QD1 LEU 63 - QG1 VAL 107 5.04 +/- 0.64 1.138% * 7.3802% (0.98 10.00 0.02 0.02) = 0.742% T QD2 LEU 63 - QG1 VAL 107 6.07 +/- 0.41 0.369% * 3.3756% (0.45 10.00 0.02 0.02) = 0.110% T QD1 LEU 104 - QG1 VAL 107 8.33 +/- 0.30 0.061% * 5.1719% (0.69 10.00 0.02 0.02) = 0.028% T QD1 LEU 73 - QG2 VAL 24 6.95 +/- 0.42 0.121% * 1.7539% (0.23 10.00 0.02 0.02) = 0.019% T QD1 LEU 73 - QG1 VAL 107 11.79 +/- 0.56 0.006% * 7.3802% (0.98 10.00 0.02 0.02) = 0.004% T QG1 VAL 83 - QG1 VAL 107 13.21 +/- 0.68 0.004% * 1.8775% (0.25 10.00 0.02 0.02) = 0.001% T QD1 LEU 63 - QG2 VAL 24 14.41 +/- 0.93 0.002% * 1.7539% (0.23 10.00 0.02 0.02) = 0.000% T QD1 LEU 104 - QG2 VAL 24 14.67 +/- 0.61 0.002% * 1.2291% (0.16 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - QG1 VAL 107 14.17 +/- 0.56 0.002% * 0.6753% (0.90 1.00 0.02 0.02) = 0.000% T QD2 LEU 63 - QG2 VAL 24 15.75 +/- 0.63 0.001% * 0.8022% (0.11 10.00 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 24 17.06 +/- 0.58 0.001% * 0.1652% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.02 A, kept. Not enough quality. Peak unassigned. Peak 3182 (0.46, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 1.08, residual support = 5.78: QD1 LEU 115 - QG2 VAL 107 3.25 +/- 0.81 99.827% * 97.2924% (0.38 1.08 5.78) = 99.995% kept QG1 VAL 75 - QG2 VAL 107 10.23 +/- 0.40 0.173% * 2.7076% (0.57 0.02 0.02) = 0.005% Distance limit 3.53 A violated in 0 structures by 0.17 A, kept. Peak 3183 (0.70, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.876, support = 0.02, residual support = 0.02: QD1 LEU 98 - QG2 VAL 107 9.58 +/- 0.84 88.929% * 58.0948% (0.90 0.02 0.02) = 91.760% kept QG2 ILE 19 - QG2 VAL 107 13.69 +/- 0.55 11.071% * 41.9052% (0.65 0.02 0.02) = 8.240% kept Distance limit 3.22 A violated in 20 structures by 6.17 A, eliminated. Peak unassigned. Peak 3184 (4.50, 1.15, 21.16 ppm): 5 chemical-shift based assignments, quality = 0.448, support = 3.63, residual support = 55.0: O T HA VAL 107 - QG2 VAL 107 2.59 +/- 0.08 98.071% * 99.4123% (0.45 10.00 3.63 55.04) = 99.998% kept HA LYS+ 111 - QG2 VAL 107 5.03 +/- 0.15 1.867% * 0.0756% (0.34 1.00 0.02 0.02) = 0.001% HA PRO 52 - QG2 VAL 107 9.75 +/- 0.48 0.037% * 0.1923% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG2 VAL 107 10.60 +/- 0.83 0.024% * 0.1345% (0.61 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG2 VAL 107 16.11 +/- 0.38 0.002% * 0.1852% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.00 A, kept. Peak 3185 (2.07, 1.09, 22.46 ppm): 20 chemical-shift based assignments, quality = 0.253, support = 0.0197, residual support = 0.548: T HB ILE 119 - QG1 VAL 107 4.63 +/- 0.21 79.674% * 28.3613% (0.25 10.00 0.02 0.26) = 95.446% kept HB VAL 108 - QG1 VAL 107 6.15 +/- 0.21 15.031% * 5.0993% (0.45 1.00 0.02 9.35) = 3.238% kept HB2 PRO 93 - QG1 VAL 107 9.02 +/- 0.65 1.787% * 9.5003% (0.84 1.00 0.02 0.02) = 0.717% HG2 PRO 58 - QG1 VAL 107 9.27 +/- 0.75 1.362% * 7.3579% (0.65 1.00 0.02 0.02) = 0.423% HG3 PRO 52 - QG1 VAL 107 12.25 +/- 0.56 0.248% * 7.3579% (0.65 1.00 0.02 0.02) = 0.077% HB2 GLN 30 - QG2 VAL 24 9.20 +/- 0.60 1.408% * 0.6740% (0.06 1.00 0.02 0.02) = 0.040% HB2 ARG+ 54 - QG1 VAL 107 13.84 +/- 0.60 0.114% * 5.9841% (0.53 1.00 0.02 0.02) = 0.029% HB2 GLN 30 - QG1 VAL 107 16.03 +/- 0.55 0.048% * 2.8361% (0.25 1.00 0.02 0.02) = 0.006% HB2 PRO 93 - QG2 VAL 24 15.85 +/- 0.89 0.052% * 2.2578% (0.20 1.00 0.02 0.02) = 0.005% HB3 GLU- 100 - QG1 VAL 107 16.14 +/- 0.53 0.047% * 2.2509% (0.20 1.00 0.02 0.02) = 0.004% HB VAL 108 - QG2 VAL 24 15.40 +/- 0.75 0.062% * 1.2119% (0.11 1.00 0.02 0.02) = 0.003% HB2 GLU- 14 - QG1 VAL 107 21.75 +/- 0.94 0.008% * 8.2592% (0.73 1.00 0.02 0.02) = 0.003% HB2 GLU- 14 - QG2 VAL 24 17.44 +/- 1.16 0.030% * 1.9628% (0.17 1.00 0.02 0.02) = 0.003% HG3 PRO 52 - QG2 VAL 24 18.23 +/- 0.83 0.023% * 1.7486% (0.15 1.00 0.02 0.02) = 0.002% HG2 MET 11 - QG2 VAL 24 22.36 +/- 4.10 0.018% * 2.0658% (0.18 1.00 0.02 0.02) = 0.002% HB3 GLU- 100 - QG2 VAL 24 15.49 +/- 0.85 0.060% * 0.5349% (0.05 1.00 0.02 0.02) = 0.001% HG2 MET 11 - QG1 VAL 107 27.69 +/- 2.24 0.002% * 8.6923% (0.76 1.00 0.02 0.02) = 0.001% HG2 PRO 58 - QG2 VAL 24 21.71 +/- 0.63 0.008% * 1.7486% (0.15 1.00 0.02 0.02) = 0.001% HB2 ARG+ 54 - QG2 VAL 24 22.19 +/- 0.96 0.007% * 1.4221% (0.13 1.00 0.02 0.02) = 0.000% HB ILE 119 - QG2 VAL 24 20.75 +/- 0.58 0.010% * 0.6740% (0.06 1.00 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 20 structures by 1.27 A, eliminated. Peak unassigned. Peak 3186 (4.14, 1.09, 22.46 ppm): 16 chemical-shift based assignments, quality = 0.898, support = 1.43, residual support = 5.74: HA LEU 115 - QG1 VAL 107 1.80 +/- 0.13 97.489% * 41.0011% (0.90 1.41 5.78) = 96.985% kept HA GLU- 114 - QG1 VAL 107 3.63 +/- 0.43 2.239% * 55.4868% (0.92 1.86 4.43) = 3.014% kept HA ASN 28 - QG2 VAL 24 5.07 +/- 0.21 0.222% * 0.1334% (0.21 0.02 12.53) = 0.001% HA THR 26 - QG2 VAL 24 6.61 +/- 0.20 0.045% * 0.0933% (0.14 0.02 2.68) = 0.000% HA1 GLY 101 - QG1 VAL 107 14.65 +/- 0.90 0.000% * 0.6414% (0.99 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 VAL 24 12.61 +/- 1.81 0.001% * 0.1524% (0.24 0.02 0.02) = 0.000% HA ARG+ 54 - QG1 VAL 107 12.99 +/- 0.52 0.001% * 0.2207% (0.34 0.02 0.02) = 0.000% HA ALA 124 - QG1 VAL 107 12.99 +/- 0.37 0.001% * 0.1614% (0.25 0.02 0.02) = 0.000% HA ALA 34 - QG1 VAL 107 16.30 +/- 0.33 0.000% * 0.6343% (0.98 0.02 0.02) = 0.000% HA ALA 34 - QG2 VAL 24 13.60 +/- 0.31 0.001% * 0.1507% (0.23 0.02 0.02) = 0.000% HA ASN 28 - QG1 VAL 107 16.92 +/- 0.30 0.000% * 0.5613% (0.87 0.02 0.02) = 0.000% HA THR 26 - QG1 VAL 107 20.24 +/- 0.37 0.000% * 0.3925% (0.61 0.02 0.02) = 0.000% HA LEU 115 - QG2 VAL 24 19.19 +/- 0.53 0.000% * 0.1379% (0.21 0.02 0.02) = 0.000% HA GLU- 114 - QG2 VAL 24 22.01 +/- 0.62 0.000% * 0.1420% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - QG2 VAL 24 20.83 +/- 0.86 0.000% * 0.0525% (0.08 0.02 0.02) = 0.000% HA ALA 124 - QG2 VAL 24 25.85 +/- 0.88 0.000% * 0.0383% (0.06 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 3187 (4.50, 1.09, 22.46 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 3.63, residual support = 55.0: O T HA VAL 107 - QG1 VAL 107 2.29 +/- 0.06 99.462% * 99.0400% (0.45 10.00 3.63 55.04) = 100.000% kept HA TRP 27 - QG2 VAL 24 5.83 +/- 0.15 0.371% * 0.0439% (0.20 1.00 0.02 25.61) = 0.000% HA LYS+ 111 - QG1 VAL 107 6.73 +/- 0.18 0.156% * 0.0754% (0.34 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG1 VAL 107 12.27 +/- 0.49 0.004% * 0.1916% (0.87 1.00 0.02 0.02) = 0.000% HA ALA 91 - QG1 VAL 107 12.74 +/- 0.80 0.004% * 0.1340% (0.61 1.00 0.02 0.02) = 0.000% HA TRP 27 - QG1 VAL 107 16.28 +/- 0.36 0.001% * 0.1845% (0.84 1.00 0.02 0.02) = 0.000% T HA VAL 107 - QG2 VAL 24 17.45 +/- 0.49 0.001% * 0.2354% (0.11 10.00 0.02 0.02) = 0.000% HA ALA 91 - QG2 VAL 24 14.94 +/- 0.77 0.001% * 0.0318% (0.14 1.00 0.02 0.02) = 0.000% HA PRO 52 - QG2 VAL 24 20.78 +/- 0.51 0.000% * 0.0455% (0.21 1.00 0.02 0.02) = 0.000% HA LYS+ 111 - QG2 VAL 24 22.03 +/- 0.53 0.000% * 0.0179% (0.08 1.00 0.02 0.02) = 0.000% Distance limit 2.81 A violated in 0 structures by 0.00 A, kept. Peak 3188 (7.17, 1.09, 22.46 ppm): 8 chemical-shift based assignments, quality = 0.133, support = 2.84, residual support = 24.5: HD1 TRP 27 - QG2 VAL 24 2.32 +/- 0.38 94.487% * 49.1169% (0.12 2.95 25.61) = 95.218% kept QD PHE 59 - QG1 VAL 107 3.98 +/- 0.34 5.453% * 42.7358% (0.49 0.61 2.00) = 4.781% kept HE21 GLN 30 - QG2 VAL 24 9.18 +/- 1.62 0.054% * 0.5714% (0.20 0.02 0.02) = 0.001% HH2 TRP 49 - QG1 VAL 107 14.99 +/- 0.74 0.002% * 2.7777% (0.97 0.02 0.02) = 0.000% HE21 GLN 30 - QG1 VAL 107 15.60 +/- 0.74 0.001% * 2.4041% (0.84 0.02 0.02) = 0.000% HD1 TRP 27 - QG1 VAL 107 16.10 +/- 0.33 0.001% * 1.4010% (0.49 0.02 0.02) = 0.000% QD PHE 59 - QG2 VAL 24 16.04 +/- 1.11 0.001% * 0.3330% (0.12 0.02 0.02) = 0.000% HH2 TRP 49 - QG2 VAL 24 20.81 +/- 0.57 0.000% * 0.6601% (0.23 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 3189 (7.02, 1.15, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.946, support = 3.86, residual support = 45.7: QD PHE 95 - QG2 VAL 107 2.04 +/- 0.25 99.977% * 99.4883% (0.95 3.86 45.68) = 100.000% kept HN ALA 47 - QG2 VAL 107 10.83 +/- 0.26 0.006% * 0.4163% (0.76 0.02 0.02) = 0.000% QE PHE 72 - QG2 VAL 107 9.10 +/- 0.99 0.017% * 0.0954% (0.18 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 3190 (8.40, 1.15, 21.16 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 1.5, residual support = 5.78: HN LEU 115 - QG2 VAL 107 2.52 +/- 0.16 99.051% * 98.2833% (0.90 1.50 5.78) = 99.994% kept HN ASP- 113 - QG2 VAL 107 5.70 +/- 0.20 0.777% * 0.4063% (0.28 0.02 0.02) = 0.003% HN PHE 97 - QG2 VAL 107 7.37 +/- 0.18 0.173% * 1.3105% (0.90 0.02 2.44) = 0.002% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 3191 (9.15, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 2.97, residual support = 9.35: HN VAL 108 - QG2 VAL 107 3.18 +/- 0.10 99.740% * 99.1884% (0.57 2.97 9.35) = 99.998% kept HN VAL 43 - QG2 VAL 107 8.67 +/- 0.27 0.260% * 0.8116% (0.69 0.02 0.02) = 0.002% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 3192 (9.57, 1.09, 22.46 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.52, residual support = 55.0: HN VAL 107 - QG1 VAL 107 2.95 +/- 0.14 99.988% * 99.1635% (0.99 3.52 55.04) = 100.000% kept HN GLY 51 - QG1 VAL 107 15.06 +/- 0.47 0.006% * 0.5678% (1.00 0.02 0.02) = 0.000% HN VAL 107 - QG2 VAL 24 15.41 +/- 0.50 0.005% * 0.1337% (0.24 0.02 0.02) = 0.000% HN GLY 51 - QG2 VAL 24 19.23 +/- 0.48 0.001% * 0.1349% (0.24 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 3193 (9.18, 1.09, 22.46 ppm): 2 chemical-shift based assignments, quality = 0.666, support = 0.02, residual support = 0.02: HN VAL 43 - QG1 VAL 107 8.25 +/- 0.27 84.895% * 80.7980% (0.69 0.02 0.02) = 95.943% kept HN VAL 43 - QG2 VAL 24 11.08 +/- 0.46 15.105% * 19.2020% (0.16 0.02 0.02) = 4.057% kept Distance limit 3.38 A violated in 20 structures by 4.64 A, eliminated. Peak unassigned. Peak 3194 (8.75, 3.67, 43.34 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 2.37, residual support = 6.18: O HN ALA 110 - HA2 GLY 109 3.04 +/- 0.10 99.931% * 99.1858% (0.99 2.37 6.18) = 99.999% kept HN PHE 45 - HA2 GLY 109 10.31 +/- 0.48 0.069% * 0.8142% (0.97 0.02 0.02) = 0.001% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 3195 (8.62, 3.67, 43.34 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 2.2, residual support = 8.92: O HN GLY 109 - HA2 GLY 109 2.39 +/- 0.04 99.938% * 96.3957% (0.53 2.20 8.92) = 99.999% kept HN GLN 90 - HA2 GLY 109 9.17 +/- 1.57 0.061% * 1.5722% (0.95 0.02 0.02) = 0.001% HN ILE 103 - HA2 GLY 109 19.25 +/- 0.36 0.000% * 1.6620% (1.00 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 109 18.96 +/- 0.86 0.000% * 0.3700% (0.22 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 3196 (9.15, 2.05, 32.95 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 3.76, residual support = 60.3: O HN VAL 108 - HB VAL 108 2.97 +/- 0.50 99.908% * 99.3590% (0.57 3.76 60.31) = 99.999% kept HN VAL 43 - HB VAL 108 10.60 +/- 0.71 0.092% * 0.6410% (0.69 0.02 0.02) = 0.001% Distance limit 3.10 A violated in 0 structures by 0.18 A, kept. Peak 3197 (8.63, 0.89, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.135, support = 3.09, residual support = 8.2: HN GLY 109 - QG1 VAL 108 2.49 +/- 0.20 95.850% * 89.7983% (0.14 3.09 8.22) = 99.821% kept HN GLN 90 - QG1 VAL 108 5.77 +/- 1.54 4.140% * 3.7235% (0.87 0.02 0.02) = 0.179% HN ILE 103 - QG1 VAL 108 13.02 +/- 0.33 0.005% * 2.9486% (0.69 0.02 0.02) = 0.000% HN SER 82 - QG1 VAL 108 13.67 +/- 0.67 0.004% * 2.9486% (0.69 0.02 0.02) = 0.000% HN GLY 16 - QG1 VAL 108 21.06 +/- 0.93 0.000% * 0.5809% (0.14 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 3198 (9.15, 0.89, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 4.2, residual support = 60.3: HN VAL 108 - QG1 VAL 108 3.58 +/- 0.04 99.830% * 99.4251% (0.57 4.20 60.31) = 99.999% kept HN VAL 43 - QG1 VAL 108 10.41 +/- 0.31 0.170% * 0.5749% (0.69 0.02 0.02) = 0.001% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 3199 (9.15, 1.03, 20.80 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 3.76, residual support = 60.3: HN VAL 108 - QG2 VAL 108 2.53 +/- 0.62 99.783% * 99.3590% (0.57 3.76 60.31) = 99.999% kept HN VAL 43 - QG2 VAL 108 8.60 +/- 0.69 0.217% * 0.6410% (0.69 0.02 0.02) = 0.001% Distance limit 3.18 A violated in 0 structures by 0.02 A, kept. Peak 3200 (8.65, 1.03, 20.80 ppm): 3 chemical-shift based assignments, quality = 0.789, support = 0.02, residual support = 0.02: HN SER 117 - QG2 VAL 108 10.05 +/- 0.43 83.208% * 32.6470% (0.80 0.02 0.02) = 84.710% kept HN SER 82 - QG2 VAL 108 13.68 +/- 0.92 15.024% * 28.0060% (0.69 0.02 0.02) = 13.121% kept HN GLY 16 - QG2 VAL 108 19.60 +/- 1.44 1.768% * 39.3470% (0.97 0.02 0.02) = 2.169% kept Distance limit 4.18 A violated in 20 structures by 5.56 A, eliminated. Peak unassigned. Peak 3201 (5.58, 0.89, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.764, support = 0.02, residual support = 0.02: HA LEU 73 - QG1 VAL 108 15.03 +/- 0.53 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 3.75 A violated in 20 structures by 11.28 A, eliminated. Peak unassigned. Peak 3202 (5.60, 1.03, 20.80 ppm): 1 chemical-shift based assignment, quality = 0.278, support = 0.02, residual support = 0.562: HA LYS+ 106 - QG2 VAL 108 4.69 +/- 0.10 100.000% *100.0000% (0.28 0.02 0.56) = 100.000% kept Distance limit 3.90 A violated in 19 structures by 0.79 A, eliminated. Peak unassigned. Peak 3203 (1.35, 1.53, 33.52 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 6.46, residual support = 315.2: O HG2 LYS+ 111 - HB3 LYS+ 111 2.29 +/- 0.01 99.767% * 94.9080% (0.69 1.00 6.46 315.20) = 100.000% kept HB2 LYS+ 112 - HB3 LYS+ 111 6.55 +/- 0.06 0.180% * 0.0749% (0.18 1.00 0.02 26.48) = 0.000% HB3 PRO 93 - HB3 LYS+ 111 8.69 +/- 0.62 0.039% * 0.3425% (0.80 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB3 LYS+ 111 11.54 +/- 0.33 0.006% * 1.0665% (0.25 10.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 111 13.59 +/- 1.27 0.003% * 0.4268% (1.00 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 111 14.30 +/- 0.79 0.002% * 0.4128% (0.97 1.00 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 111 14.50 +/- 0.59 0.002% * 0.3573% (0.84 1.00 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 111 16.86 +/- 0.87 0.001% * 0.3948% (0.92 1.00 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 111 18.22 +/- 0.55 0.000% * 0.4192% (0.98 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB3 LYS+ 111 22.14 +/- 1.53 0.000% * 0.5789% (0.14 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 111 20.93 +/- 1.03 0.000% * 0.3836% (0.90 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LYS+ 111 22.00 +/- 0.47 0.000% * 0.1758% (0.41 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 111 24.76 +/- 0.44 0.000% * 0.3269% (0.76 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LYS+ 111 29.06 +/- 0.49 0.000% * 0.1320% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 3204 (1.16, 1.53, 33.52 ppm): 6 chemical-shift based assignments, quality = 0.539, support = 1.67, residual support = 13.0: QG2 VAL 107 - HB3 LYS+ 111 3.55 +/- 0.18 97.691% * 1.2815% (0.76 1.00 0.02 0.02) = 50.716% kept HB3 LYS+ 112 - HB3 LYS+ 111 7.28 +/- 0.11 1.384% * 87.4251% (0.31 1.00 3.38 26.48) = 49.022% kept QG2 THR 94 - HB3 LYS+ 111 7.87 +/- 0.45 0.883% * 0.4662% (0.28 1.00 0.02 0.02) = 0.167% T HG2 LYS+ 121 - HB3 LYS+ 111 14.37 +/- 0.82 0.024% * 8.8222% (0.53 10.00 0.02 0.02) = 0.084% HG13 ILE 103 - HB3 LYS+ 111 15.64 +/- 0.50 0.014% * 1.6731% (1.00 1.00 0.02 0.02) = 0.009% QB ALA 20 - HB3 LYS+ 111 18.68 +/- 0.58 0.005% * 0.3318% (0.20 1.00 0.02 0.02) = 0.001% Distance limit 3.03 A violated in 6 structures by 0.51 A, kept. Peak 3205 (4.53, 1.53, 33.52 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 6.87, residual support = 315.2: O HA LYS+ 111 - HB3 LYS+ 111 3.00 +/- 0.02 98.390% * 99.8069% (0.97 6.87 315.20) = 99.999% kept HA VAL 108 - HB3 LYS+ 111 6.00 +/- 0.23 1.573% * 0.0465% (0.15 0.02 0.02) = 0.001% HA PRO 52 - HB3 LYS+ 111 11.26 +/- 0.57 0.037% * 0.1467% (0.49 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 3206 (7.57, 1.53, 33.52 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 5.41, residual support = 315.2: O HN LYS+ 111 - HB3 LYS+ 111 2.31 +/- 0.12 99.978% * 98.8352% (0.73 5.41 315.20) = 100.000% kept HN ILE 56 - HB3 LYS+ 111 9.74 +/- 0.53 0.020% * 0.1717% (0.34 0.02 2.28) = 0.000% HN LEU 63 - HB3 LYS+ 111 14.67 +/- 0.67 0.002% * 0.1255% (0.25 0.02 0.02) = 0.000% HN ALA 84 - HB3 LYS+ 111 19.22 +/- 0.62 0.000% * 0.3655% (0.73 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LYS+ 111 31.71 +/- 1.15 0.000% * 0.5022% (1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 3207 (7.58, 2.02, 33.52 ppm): 12 chemical-shift based assignments, quality = 0.998, support = 7.06, residual support = 315.2: O HN LYS+ 111 - HB2 LYS+ 111 3.50 +/- 0.16 99.134% * 98.7851% (1.00 7.06 315.20) = 99.999% kept HN ILE 56 - HB2 LYS+ 111 10.23 +/- 0.55 0.174% * 0.2343% (0.84 0.02 2.28) = 0.000% HE21 GLN 32 - HG3 GLN 30 9.89 +/- 1.19 0.301% * 0.0409% (0.15 0.02 1.72) = 0.000% HN LEU 63 - HB2 LYS+ 111 15.10 +/- 0.70 0.016% * 0.2037% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 GLN 30 9.11 +/- 0.62 0.346% * 0.0087% (0.03 0.02 8.30) = 0.000% HN ALA 84 - HG3 GLN 30 15.33 +/- 0.71 0.015% * 0.0563% (0.20 0.02 0.02) = 0.000% HN ALA 84 - HB2 LYS+ 111 20.89 +/- 0.64 0.002% * 0.2799% (1.00 0.02 0.02) = 0.000% HN LEU 63 - HG3 GLN 30 16.89 +/- 0.70 0.008% * 0.0409% (0.15 0.02 0.02) = 0.000% HN ILE 56 - HG3 GLN 30 22.29 +/- 0.91 0.002% * 0.0471% (0.17 0.02 0.02) = 0.000% HN LYS+ 111 - HG3 GLN 30 23.96 +/- 0.56 0.001% * 0.0563% (0.20 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LYS+ 111 33.09 +/- 1.15 0.000% * 0.2037% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LYS+ 111 25.78 +/- 0.47 0.001% * 0.0433% (0.15 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 3208 (7.61, 1.33, 24.92 ppm): 7 chemical-shift based assignments, quality = 0.175, support = 6.52, residual support = 315.2: HN LYS+ 111 - HG2 LYS+ 111 3.87 +/- 0.17 99.705% * 94.2758% (0.18 6.52 315.20) = 99.998% kept HN ILE 56 - HG2 LYS+ 111 10.82 +/- 0.63 0.223% * 0.8041% (0.49 0.02 2.28) = 0.002% QE PHE 60 - HG2 LYS+ 111 14.62 +/- 1.65 0.043% * 0.5099% (0.31 0.02 0.02) = 0.000% HN LEU 63 - HG2 LYS+ 111 16.78 +/- 0.74 0.017% * 1.0020% (0.61 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 111 20.43 +/- 0.50 0.005% * 1.4815% (0.90 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 111 25.32 +/- 0.63 0.001% * 1.6374% (0.99 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 111 19.79 +/- 0.88 0.006% * 0.2893% (0.18 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 1 structures by 0.08 A, kept. Peak 3209 (7.59, 1.22, 24.92 ppm): 14 chemical-shift based assignments, quality = 0.647, support = 6.56, residual support = 315.2: HN LYS+ 111 - HG3 LYS+ 111 3.41 +/- 0.22 99.422% * 98.0232% (0.65 6.56 315.20) = 99.999% kept HN ILE 56 - HG3 LYS+ 111 9.47 +/- 0.67 0.240% * 0.4462% (0.97 0.02 2.28) = 0.001% HN ILE 56 - HG2 LYS+ 74 10.99 +/- 0.81 0.111% * 0.0477% (0.10 0.02 0.02) = 0.000% HN LEU 63 - HG3 LYS+ 111 16.28 +/- 0.78 0.011% * 0.4613% (1.00 0.02 0.02) = 0.000% HN LEU 63 - HG2 LYS+ 74 11.76 +/- 0.90 0.078% * 0.0493% (0.11 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 74 12.05 +/- 0.79 0.058% * 0.0320% (0.07 0.02 0.02) = 0.000% HN ALA 84 - HG3 LYS+ 111 19.99 +/- 0.87 0.003% * 0.2991% (0.65 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 74 13.99 +/- 0.64 0.023% * 0.0280% (0.06 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 74 13.30 +/- 0.82 0.033% * 0.0185% (0.04 0.02 0.02) = 0.000% HN LYS+ 111 - HG2 LYS+ 74 14.77 +/- 0.83 0.018% * 0.0320% (0.07 0.02 0.02) = 0.000% HZ2 TRP 87 - HG3 LYS+ 111 20.96 +/- 0.48 0.002% * 0.1735% (0.38 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 LYS+ 111 25.61 +/- 0.60 0.001% * 0.2617% (0.57 0.02 0.02) = 0.000% HE21 GLN 32 - HG2 LYS+ 74 21.52 +/- 1.50 0.002% * 0.0123% (0.03 0.02 0.02) = 0.000% HE21 GLN 32 - HG3 LYS+ 111 33.64 +/- 1.13 0.000% * 0.1153% (0.25 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.01 A, kept. Peak 3210 (8.52, 1.22, 24.92 ppm): 4 chemical-shift based assignments, quality = 0.0856, support = 5.68, residual support = 32.2: HN VAL 75 - HG2 LYS+ 74 2.80 +/- 0.69 99.857% * 92.7610% (0.09 5.68 32.18) = 99.999% kept HN ASP- 78 - HG2 LYS+ 74 8.78 +/- 1.02 0.137% * 0.4040% (0.11 0.02 0.02) = 0.001% HN VAL 75 - HG3 LYS+ 111 17.30 +/- 0.54 0.004% * 3.0543% (0.80 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 19.35 +/- 0.83 0.002% * 3.7806% (0.99 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 1 structures by 0.06 A, kept. Peak 3211 (1.99, 3.46, 61.33 ppm): 11 chemical-shift based assignments, quality = 0.757, support = 0.826, residual support = 2.51: T HB2 LEU 115 - HA LYS+ 112 3.06 +/- 0.47 91.105% * 80.4367% (0.76 10.00 0.75 2.23) = 98.857% kept HB2 LYS+ 111 - HA LYS+ 112 5.20 +/- 0.23 4.586% * 18.2818% (0.18 1.00 7.44 26.48) = 1.131% kept QB GLU- 114 - HA LYS+ 112 5.88 +/- 0.42 3.439% * 0.2038% (0.73 1.00 0.02 0.56) = 0.009% HG3 PRO 58 - HA LYS+ 112 7.73 +/- 1.04 0.855% * 0.2247% (0.80 1.00 0.02 0.02) = 0.003% HB2 LEU 67 - HA LYS+ 112 17.11 +/- 1.42 0.004% * 0.1053% (0.38 1.00 0.02 0.02) = 0.000% HG2 PRO 68 - HA LYS+ 112 20.03 +/- 1.91 0.002% * 0.2435% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 18 - HA LYS+ 112 16.46 +/- 0.85 0.005% * 0.0492% (0.18 1.00 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 112 21.04 +/- 0.77 0.001% * 0.2247% (0.80 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 112 19.90 +/- 0.80 0.002% * 0.0625% (0.22 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 112 22.18 +/- 0.84 0.001% * 0.0625% (0.22 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 112 30.59 +/- 0.49 0.000% * 0.1053% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.05 A, kept. Peak 3212 (0.80, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 1.22, residual support = 7.37: T QD1 ILE 56 - HA LYS+ 112 3.01 +/- 0.43 99.931% * 99.5757% (0.84 10.00 1.22 7.37) = 100.000% kept HG3 LYS+ 121 - HA LYS+ 112 13.79 +/- 0.71 0.015% * 0.1798% (0.92 1.00 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 112 11.41 +/- 0.72 0.047% * 0.0541% (0.28 1.00 0.02 0.02) = 0.000% QD2 LEU 73 - HA LYS+ 112 15.55 +/- 1.11 0.007% * 0.1103% (0.57 1.00 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 112 23.61 +/- 0.80 0.001% * 0.0801% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.07 A, kept. Peak 3213 (7.32, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.9, support = 0.02, residual support = 0.21: QD PHE 55 - HA LYS+ 112 4.24 +/- 0.57 81.493% * 27.0710% (0.95 0.02 0.24) = 88.045% kept QE PHE 95 - HA LYS+ 112 5.71 +/- 0.44 18.466% * 16.2019% (0.57 0.02 0.02) = 11.941% kept HN LEU 67 - HA LYS+ 112 16.15 +/- 0.67 0.030% * 5.6634% (0.20 0.02 0.02) = 0.007% HE3 TRP 27 - HA LYS+ 112 21.53 +/- 0.53 0.005% * 28.0508% (0.98 0.02 0.02) = 0.006% HN THR 23 - HA LYS+ 112 24.94 +/- 0.52 0.002% * 15.0563% (0.53 0.02 0.02) = 0.001% HN LYS+ 81 - HA LYS+ 112 24.52 +/- 0.60 0.002% * 7.9567% (0.28 0.02 0.02) = 0.001% Distance limit 3.58 A violated in 8 structures by 0.50 A, eliminated. Peak unassigned. Peak 3214 (8.48, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 5.76, residual support = 236.3: O HN LYS+ 112 - HA LYS+ 112 2.76 +/- 0.03 99.991% * 99.0350% (0.92 5.76 236.25) = 100.000% kept HN THR 46 - HA LYS+ 112 15.49 +/- 0.50 0.003% * 0.1669% (0.45 0.02 0.02) = 0.000% HN MET 92 - HA LYS+ 112 14.78 +/- 0.70 0.004% * 0.1035% (0.28 0.02 0.02) = 0.000% HN LYS+ 74 - HA LYS+ 112 18.40 +/- 0.58 0.001% * 0.3230% (0.87 0.02 0.02) = 0.000% HN MET 11 - HA LYS+ 112 36.01 +/- 1.94 0.000% * 0.3715% (1.00 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 3215 (8.51, 0.36, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.23, residual support = 236.3: HN LYS+ 112 - HG2 LYS+ 112 3.62 +/- 0.48 99.985% * 98.9773% (0.41 6.23 236.25) = 100.000% kept HN VAL 75 - HG2 LYS+ 112 16.82 +/- 1.17 0.011% * 0.2387% (0.31 0.02 0.02) = 0.000% HN ASP- 78 - HG2 LYS+ 112 20.62 +/- 1.33 0.003% * 0.5911% (0.76 0.02 0.02) = 0.000% HN MET 11 - HG2 LYS+ 112 36.25 +/- 2.11 0.000% * 0.1929% (0.25 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.12 A, kept. Peak 3216 (7.27, 0.36, 25.56 ppm): 5 chemical-shift based assignments, quality = 0.628, support = 0.0198, residual support = 0.0198: HN PHE 59 - HG2 LYS+ 112 6.64 +/- 0.95 75.951% * 17.7173% (0.53 0.02 0.02) = 66.879% kept QE PHE 59 - HG2 LYS+ 112 8.51 +/- 1.25 19.492% * 30.2011% (0.90 0.02 0.02) = 29.258% kept QD PHE 60 - HG2 LYS+ 112 10.95 +/- 1.16 3.955% * 15.0977% (0.45 0.02 0.02) = 2.968% kept HN LYS+ 66 - HG2 LYS+ 112 15.32 +/- 0.82 0.574% * 31.0863% (0.92 0.02 0.02) = 0.886% HN LYS+ 81 - HG2 LYS+ 112 25.32 +/- 1.41 0.028% * 5.8976% (0.18 0.02 0.02) = 0.008% Distance limit 3.97 A violated in 19 structures by 2.37 A, eliminated. Peak unassigned. Peak 3217 (2.45, 0.36, 25.56 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 4.63, residual support = 236.2: O T QE LYS+ 112 - HG2 LYS+ 112 2.41 +/- 0.35 99.969% * 93.9398% (0.20 10.00 4.63 236.25) = 99.999% kept T HB3 ASP- 62 - HG2 LYS+ 112 10.05 +/- 0.76 0.029% * 4.7049% (0.99 10.00 0.02 0.02) = 0.001% HG3 MET 96 - HG2 LYS+ 112 18.21 +/- 1.22 0.001% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG2 LYS+ 112 16.12 +/- 1.33 0.001% * 0.0939% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG2 LYS+ 112 24.41 +/- 1.38 0.000% * 0.3965% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HG2 LYS+ 112 31.46 +/- 1.01 0.000% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 LYS+ 112 33.10 +/- 1.82 0.000% * 0.2128% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3218 (2.45, 1.05, 25.56 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 4.34, residual support = 236.2: O T QE LYS+ 112 - HG3 LYS+ 112 2.53 +/- 0.32 99.975% * 93.9398% (0.20 10.00 4.34 236.25) = 99.999% kept T HB3 ASP- 62 - HG3 LYS+ 112 10.48 +/- 1.26 0.022% * 4.7049% (0.99 10.00 0.02 0.02) = 0.001% HG3 MET 96 - HG3 LYS+ 112 18.40 +/- 0.73 0.001% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 LYS+ 112 16.04 +/- 0.76 0.002% * 0.0939% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 LYS+ 112 24.44 +/- 0.92 0.000% * 0.3965% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HG3 LYS+ 112 31.64 +/- 1.25 0.000% * 0.3261% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HG3 LYS+ 112 33.44 +/- 1.76 0.000% * 0.2128% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 3219 (7.36, 1.05, 25.56 ppm): 6 chemical-shift based assignments, quality = 0.295, support = 0.0199, residual support = 0.0199: QE PHE 95 - HG3 LYS+ 112 6.86 +/- 0.90 98.835% * 6.9459% (0.28 0.02 0.02) = 96.591% kept HD1 TRP 49 - HG3 LYS+ 112 16.96 +/- 0.99 0.570% * 24.1093% (0.97 0.02 0.02) = 1.933% kept HN LEU 67 - HG3 LYS+ 112 17.15 +/- 1.01 0.456% * 17.1603% (0.69 0.02 0.02) = 1.100% kept HD2 HIS 22 - HG3 LYS+ 112 23.21 +/- 1.59 0.083% * 24.9820% (1.00 0.02 0.02) = 0.292% HN THR 23 - HG3 LYS+ 112 25.60 +/- 0.80 0.043% * 7.7106% (0.31 0.02 0.02) = 0.046% HD21 ASN 35 - HG3 LYS+ 112 30.48 +/- 1.60 0.014% * 19.0919% (0.76 0.02 0.02) = 0.038% Distance limit 4.10 A violated in 20 structures by 2.75 A, eliminated. Peak unassigned. Peak 3220 (8.51, 1.05, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 5.93, residual support = 236.3: HN LYS+ 112 - HG3 LYS+ 112 3.40 +/- 0.25 99.990% * 98.9272% (0.41 5.93 236.25) = 100.000% kept HN VAL 75 - HG3 LYS+ 112 16.84 +/- 0.80 0.007% * 0.2504% (0.31 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 112 20.42 +/- 0.75 0.002% * 0.6201% (0.76 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 112 36.50 +/- 2.13 0.000% * 0.2023% (0.25 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.05 A, kept. Peak 3221 (2.45, 1.20, 29.98 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.67, residual support = 236.2: O QE LYS+ 112 - HD2 LYS+ 112 2.36 +/- 0.15 99.972% * 78.3785% (0.20 1.00 3.67 236.25) = 99.999% kept HB3 ASP- 62 - HD2 LYS+ 112 9.74 +/- 1.28 0.027% * 2.1369% (0.99 1.00 0.02 0.02) = 0.001% T HG3 MET 96 - HD2 LYS+ 112 19.04 +/- 1.25 0.000% * 14.8096% (0.69 10.00 0.02 0.02) = 0.000% HB3 PHE 45 - HD2 LYS+ 112 17.47 +/- 0.75 0.001% * 0.4267% (0.20 1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HD2 LYS+ 112 25.58 +/- 1.17 0.000% * 1.8008% (0.84 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - HD2 LYS+ 112 32.18 +/- 1.44 0.000% * 1.4810% (0.69 1.00 0.02 0.02) = 0.000% HG2 GLU- 36 - HD2 LYS+ 112 33.36 +/- 1.92 0.000% * 0.9666% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 3222 (0.36, 1.11, 29.98 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 5.7, residual support = 236.3: O HG2 LYS+ 112 - HD3 LYS+ 112 2.61 +/- 0.19 99.988% * 99.2484% (0.85 5.70 236.25) = 100.000% kept QG1 VAL 42 - HD3 LYS+ 112 12.74 +/- 0.57 0.008% * 0.3846% (0.94 0.02 0.02) = 0.000% QB ALA 47 - HD3 LYS+ 112 14.87 +/- 0.87 0.004% * 0.3670% (0.89 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 3223 (2.45, 1.11, 29.98 ppm): 7 chemical-shift based assignments, quality = 0.187, support = 3.3, residual support = 236.2: O QE LYS+ 112 - HD3 LYS+ 112 2.42 +/- 0.14 99.959% * 89.4571% (0.19 3.30 236.25) = 99.999% kept HB3 ASP- 62 - HD3 LYS+ 112 9.45 +/- 1.11 0.040% * 2.7167% (0.94 0.02 0.02) = 0.001% HG3 MET 96 - HD3 LYS+ 112 19.00 +/- 0.83 0.000% * 1.8828% (0.65 0.02 0.02) = 0.000% HB3 PHE 45 - HD3 LYS+ 112 17.82 +/- 0.77 0.001% * 0.5424% (0.19 0.02 0.02) = 0.000% HB3 ASP- 86 - HD3 LYS+ 112 25.76 +/- 0.96 0.000% * 2.2894% (0.79 0.02 0.02) = 0.000% HG2 GLU- 29 - HD3 LYS+ 112 32.27 +/- 0.95 0.000% * 1.8828% (0.65 0.02 0.02) = 0.000% HG2 GLU- 36 - HD3 LYS+ 112 33.20 +/- 1.61 0.000% * 1.2288% (0.42 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3224 (0.36, 2.43, 41.54 ppm): 6 chemical-shift based assignments, quality = 0.749, support = 4.63, residual support = 236.3: O T HG2 LYS+ 112 - QE LYS+ 112 2.41 +/- 0.35 99.881% * 99.5374% (0.75 10.00 4.63 236.25) = 100.000% kept T HG2 LYS+ 112 - HB3 ASP- 62 10.05 +/- 0.76 0.029% * 0.2037% (0.15 10.00 0.02 0.02) = 0.000% QG1 VAL 42 - QE LYS+ 112 10.11 +/- 0.46 0.027% * 0.1100% (0.83 1.00 0.02 0.02) = 0.000% QG1 VAL 42 - HB3 ASP- 62 8.79 +/- 0.53 0.052% * 0.0225% (0.17 1.00 0.02 0.02) = 0.000% QB ALA 47 - QE LYS+ 112 11.84 +/- 0.84 0.008% * 0.1050% (0.79 1.00 0.02 0.02) = 0.000% QB ALA 47 - HB3 ASP- 62 15.66 +/- 0.66 0.002% * 0.0215% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 3225 (0.77, 2.43, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.439, support = 1.45, residual support = 7.37: QD1 ILE 56 - QE LYS+ 112 3.21 +/- 0.63 97.388% * 88.7723% (0.44 1.45 7.37) = 99.990% kept QG2 VAL 18 - HB3 ASP- 62 7.19 +/- 0.57 1.379% * 0.1953% (0.07 0.02 0.02) = 0.003% QD1 ILE 56 - HB3 ASP- 62 7.76 +/- 0.47 0.795% * 0.2499% (0.09 0.02 0.02) = 0.002% QG2 VAL 18 - QE LYS+ 112 10.16 +/- 0.59 0.169% * 0.9543% (0.34 0.02 0.02) = 0.002% QG2 THR 46 - QE LYS+ 112 11.38 +/- 0.65 0.076% * 0.7165% (0.26 0.02 0.02) = 0.001% QD2 LEU 73 - QE LYS+ 112 13.51 +/- 0.95 0.028% * 1.8588% (0.67 0.02 0.02) = 0.001% QG1 VAL 43 - QE LYS+ 112 13.64 +/- 0.51 0.026% * 1.5017% (0.54 0.02 0.02) = 0.000% QD2 LEU 73 - HB3 ASP- 62 11.80 +/- 0.58 0.056% * 0.3803% (0.14 0.02 0.02) = 0.000% QG1 VAL 41 - QE LYS+ 112 16.50 +/- 0.51 0.009% * 1.9390% (0.70 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 ASP- 62 13.60 +/- 0.42 0.024% * 0.3072% (0.11 0.02 0.02) = 0.000% QG2 THR 46 - HB3 ASP- 62 12.87 +/- 0.62 0.037% * 0.1466% (0.05 0.02 0.02) = 0.000% QG1 VAL 41 - HB3 ASP- 62 15.55 +/- 0.62 0.011% * 0.3967% (0.14 0.02 0.02) = 0.000% HG LEU 31 - QE LYS+ 112 21.40 +/- 0.83 0.002% * 2.1429% (0.77 0.02 0.02) = 0.000% HG LEU 31 - HB3 ASP- 62 20.82 +/- 0.86 0.002% * 0.4384% (0.16 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.08 A, kept. Peak 3226 (1.06, 2.43, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.804, support = 4.32, residual support = 235.5: O T HG3 LYS+ 112 - QE LYS+ 112 2.53 +/- 0.32 93.108% * 94.7922% (0.81 10.00 4.34 236.25) = 99.686% kept HG LEU 63 - HB3 ASP- 62 5.09 +/- 1.16 6.749% * 4.1120% (0.15 1.00 4.56 42.49) = 0.313% HG LEU 63 - QE LYS+ 112 8.44 +/- 1.13 0.094% * 0.0881% (0.75 1.00 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB3 ASP- 62 10.48 +/- 1.26 0.020% * 0.1939% (0.16 10.00 0.02 0.02) = 0.000% QG2 VAL 108 - QE LYS+ 112 10.65 +/- 0.47 0.021% * 0.0245% (0.21 1.00 0.02 0.02) = 0.000% T QG2 VAL 24 - QE LYS+ 112 20.19 +/- 0.52 0.000% * 0.7506% (0.64 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - QE LYS+ 112 15.97 +/- 0.78 0.002% * 0.0152% (0.13 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HB3 ASP- 62 14.54 +/- 0.93 0.003% * 0.0050% (0.04 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HB3 ASP- 62 16.29 +/- 0.99 0.002% * 0.0031% (0.03 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 ASP- 62 21.30 +/- 0.48 0.000% * 0.0154% (0.13 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 3227 (1.14, 2.43, 41.54 ppm): 12 chemical-shift based assignments, quality = 0.498, support = 0.0199, residual support = 0.0199: T QG2 VAL 107 - QE LYS+ 112 6.03 +/- 0.43 42.612% * 59.7816% (0.51 10.00 0.02 0.02) = 94.831% kept HG13 ILE 119 - QE LYS+ 112 7.77 +/- 1.02 11.766% * 6.3761% (0.54 1.00 0.02 0.02) = 2.793% kept HG13 ILE 119 - HB3 ASP- 62 6.11 +/- 1.05 41.926% * 1.3045% (0.11 1.00 0.02 0.02) = 2.036% kept QG2 VAL 107 - HB3 ASP- 62 9.72 +/- 0.81 2.473% * 1.2231% (0.10 1.00 0.02 0.02) = 0.113% HG2 LYS+ 121 - QE LYS+ 112 13.91 +/- 1.10 0.303% * 8.2327% (0.70 1.00 0.02 0.02) = 0.093% QB ALA 20 - QE LYS+ 112 14.54 +/- 0.61 0.236% * 9.8344% (0.83 1.00 0.02 0.02) = 0.086% QB ALA 20 - HB3 ASP- 62 13.67 +/- 0.47 0.355% * 2.0121% (0.17 1.00 0.02 0.02) = 0.027% HG2 LYS+ 121 - HB3 ASP- 62 14.83 +/- 0.87 0.190% * 1.6844% (0.14 1.00 0.02 0.02) = 0.012% HG13 ILE 103 - QE LYS+ 112 17.70 +/- 0.60 0.066% * 1.9506% (0.17 1.00 0.02 0.02) = 0.005% HB3 LEU 31 - QE LYS+ 112 22.41 +/- 0.93 0.016% * 5.9782% (0.51 1.00 0.02 0.02) = 0.004% HB3 LEU 31 - HB3 ASP- 62 21.76 +/- 0.75 0.019% * 1.2231% (0.10 1.00 0.02 0.02) = 0.001% HG13 ILE 103 - HB3 ASP- 62 19.34 +/- 0.99 0.038% * 0.3991% (0.03 1.00 0.02 0.02) = 0.001% Distance limit 3.05 A violated in 19 structures by 2.10 A, eliminated. Peak unassigned. Peak 3228 (7.33, 2.43, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.718, support = 0.235, residual support = 0.234: QD PHE 55 - QE LYS+ 112 3.33 +/- 0.62 90.089% * 67.8366% (0.72 0.24 0.24) = 99.152% kept QE PHE 95 - QE LYS+ 112 5.41 +/- 0.50 7.692% * 6.4673% (0.82 0.02 0.02) = 0.807% QE PHE 95 - HB3 ASP- 62 7.76 +/- 0.56 0.850% * 1.3232% (0.17 0.02 0.02) = 0.018% HN LEU 67 - HB3 ASP- 62 7.49 +/- 0.72 1.145% * 0.8733% (0.11 0.02 0.02) = 0.016% QD PHE 55 - HB3 ASP- 62 10.41 +/- 1.20 0.153% * 1.1710% (0.15 0.02 0.02) = 0.003% HN LEU 67 - QE LYS+ 112 13.01 +/- 0.83 0.040% * 4.2682% (0.54 0.02 0.02) = 0.003% HD1 TRP 49 - QE LYS+ 112 15.62 +/- 0.83 0.012% * 2.0364% (0.26 0.02 0.02) = 0.000% HE3 TRP 27 - QE LYS+ 112 19.22 +/- 0.57 0.003% * 5.2832% (0.67 0.02 0.02) = 0.000% HN THR 23 - QE LYS+ 112 21.91 +/- 0.48 0.002% * 6.3675% (0.81 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 ASP- 62 18.50 +/- 0.38 0.004% * 1.0809% (0.14 0.02 0.02) = 0.000% HD2 HIS 22 - QE LYS+ 112 19.69 +/- 1.31 0.003% * 1.3057% (0.17 0.02 0.02) = 0.000% HN THR 23 - HB3 ASP- 62 22.10 +/- 0.42 0.001% * 1.3028% (0.16 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASP- 62 20.51 +/- 0.98 0.002% * 0.4167% (0.05 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 ASP- 62 19.56 +/- 1.04 0.003% * 0.2672% (0.03 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.04 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3230 (8.17, 2.68, 39.79 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 3.39, residual support = 21.3: HN GLU- 114 - QB ASP- 113 2.48 +/- 0.22 98.283% * 98.0626% (0.84 3.39 21.31) = 99.988% kept HN GLN 116 - QB ASP- 113 5.15 +/- 0.22 1.369% * 0.6793% (0.98 0.02 1.50) = 0.010% HN THR 118 - QB ASP- 113 6.64 +/- 0.35 0.342% * 0.5549% (0.80 0.02 0.02) = 0.002% HN PHE 60 - QB ASP- 113 12.61 +/- 0.42 0.007% * 0.3924% (0.57 0.02 0.02) = 0.000% HN LEU 71 - QB ASP- 113 20.26 +/- 0.58 0.000% * 0.3107% (0.45 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3231 (8.43, 2.68, 39.79 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.2, residual support = 13.6: O HN ASP- 113 - QB ASP- 113 2.09 +/- 0.06 99.999% * 99.8883% (0.98 3.20 13.59) = 100.000% kept HN MET 92 - QB ASP- 113 15.32 +/- 0.63 0.001% * 0.1117% (0.18 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 A, kept. Peak 3232 (1.74, 4.37, 57.38 ppm): 4 chemical-shift based assignments, quality = 0.408, support = 0.0198, residual support = 0.0198: T QG1 ILE 56 - HA ASP- 113 8.60 +/- 0.50 98.113% * 39.4133% (0.41 10.00 0.02 0.02) = 99.149% kept T HB3 LYS+ 99 - HA ASP- 113 20.61 +/- 0.80 0.545% * 50.4393% (0.53 10.00 0.02 0.02) = 0.704% HB ILE 89 - HA ASP- 113 20.69 +/- 0.48 0.528% * 8.8499% (0.92 1.00 0.02 0.02) = 0.120% HB VAL 43 - HA ASP- 113 19.22 +/- 0.31 0.814% * 1.2975% (0.14 1.00 0.02 0.02) = 0.027% Distance limit 3.57 A violated in 20 structures by 5.03 A, eliminated. Peak unassigned. Peak 3233 (8.17, 4.14, 59.59 ppm): 10 chemical-shift based assignments, quality = 0.762, support = 4.21, residual support = 45.8: O HN GLU- 114 - HA GLU- 114 2.83 +/- 0.03 53.352% * 25.6016% (0.84 3.64 37.83) = 71.303% kept O HN GLN 116 - HA LEU 115 3.61 +/- 0.04 12.354% * 28.4498% (0.45 7.50 101.00) = 18.347% kept HN GLN 116 - HA GLU- 114 4.56 +/- 0.44 3.617% * 25.3707% (0.98 3.08 0.51) = 4.791% kept HN THR 118 - HA GLU- 114 3.67 +/- 0.55 15.763% * 4.7813% (0.80 0.71 0.33) = 3.934% kept HN GLU- 114 - HA LEU 115 5.07 +/- 0.10 1.635% * 15.0521% (0.38 4.65 17.03) = 1.285% kept HN THR 118 - HA LEU 115 3.73 +/- 0.41 13.141% * 0.4952% (0.37 0.16 0.02) = 0.340% HN PHE 60 - HA LEU 115 7.84 +/- 0.47 0.127% * 0.0438% (0.26 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 12.44 +/- 0.39 0.008% * 0.0953% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 15.31 +/- 0.64 0.002% * 0.0347% (0.21 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 19.03 +/- 0.82 0.001% * 0.0754% (0.45 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 3234 (8.40, 4.14, 59.59 ppm): 6 chemical-shift based assignments, quality = 0.521, support = 7.26, residual support = 183.2: O HN LEU 115 - HA LEU 115 2.79 +/- 0.04 80.175% * 42.5865% (0.41 7.94 231.07) = 77.622% kept O HN LEU 115 - HA GLU- 114 3.60 +/- 0.03 17.276% * 56.9676% (0.90 4.89 17.03) = 22.374% kept HN ASP- 113 - HA GLU- 114 5.16 +/- 0.14 2.020% * 0.0723% (0.28 0.02 21.31) = 0.003% HN ASP- 113 - HA LEU 115 6.65 +/- 0.22 0.440% * 0.0333% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 8.99 +/- 0.28 0.073% * 0.1073% (0.41 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 11.49 +/- 0.44 0.017% * 0.2331% (0.90 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 3235 (8.17, 2.00, 29.90 ppm): 5 chemical-shift based assignments, quality = 0.802, support = 3.64, residual support = 37.0: O HN GLU- 114 - QB GLU- 114 2.36 +/- 0.25 95.180% * 39.3154% (0.81 3.66 37.83) = 97.712% kept HN GLN 116 - QB GLU- 114 5.15 +/- 0.38 1.123% * 52.6951% (0.95 4.18 0.51) = 1.545% kept HN THR 118 - QB GLU- 114 4.56 +/- 0.59 3.685% * 7.7283% (0.77 0.75 0.33) = 0.744% HN PHE 60 - QB GLU- 114 11.01 +/- 0.68 0.011% * 0.1457% (0.55 0.02 0.02) = 0.000% HN LEU 71 - QB GLU- 114 17.10 +/- 0.94 0.001% * 0.1154% (0.43 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 3236 (8.40, 2.00, 29.90 ppm): 3 chemical-shift based assignments, quality = 0.85, support = 4.73, residual support = 17.1: HN LEU 115 - QB GLU- 114 3.22 +/- 0.36 88.759% * 82.4888% (0.87 4.77 17.03) = 97.464% kept HN ASP- 113 - QB GLU- 114 4.68 +/- 0.38 11.094% * 17.1655% (0.27 3.20 21.31) = 2.535% kept HN PHE 97 - QB GLU- 114 9.63 +/- 0.73 0.148% * 0.3456% (0.87 0.02 0.02) = 0.001% Distance limit 3.23 A violated in 0 structures by 0.07 A, kept. Peak 3237 (8.17, 2.31, 37.32 ppm): 5 chemical-shift based assignments, quality = 0.834, support = 4.46, residual support = 36.4: HN GLU- 114 - QG GLU- 114 2.44 +/- 0.48 93.162% * 47.2707% (0.83 4.51 37.83) = 96.133% kept HN GLN 116 - QG GLU- 114 4.67 +/- 0.55 3.367% * 45.5751% (0.98 3.70 0.51) = 3.350% kept HN THR 118 - QG GLU- 114 4.77 +/- 0.42 3.428% * 6.8995% (0.80 0.69 0.33) = 0.516% HN PHE 60 - QG GLU- 114 9.97 +/- 1.12 0.041% * 0.1421% (0.56 0.02 0.02) = 0.000% HN LEU 71 - QG GLU- 114 16.66 +/- 0.86 0.002% * 0.1125% (0.45 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 3238 (8.38, 2.31, 37.32 ppm): 4 chemical-shift based assignments, quality = 0.447, support = 5.44, residual support = 17.0: HN LEU 115 - QG GLU- 114 2.44 +/- 0.85 99.907% * 98.4499% (0.45 5.44 17.03) = 100.000% kept HN PHE 97 - QG GLU- 114 9.48 +/- 0.61 0.092% * 0.3619% (0.45 0.02 0.02) = 0.000% HN ASN 35 - QG GLU- 114 22.34 +/- 0.61 0.001% * 0.4247% (0.52 0.02 0.02) = 0.000% HN ALA 12 - QG GLU- 114 30.66 +/- 2.36 0.000% * 0.7635% (0.94 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.05 A, kept. Peak 3239 (1.10, 2.31, 37.32 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 1.5, residual support = 4.43: QG1 VAL 107 - QG GLU- 114 2.50 +/- 0.72 99.697% * 96.8325% (0.98 1.50 4.43) = 99.997% kept HD3 LYS+ 112 - QG GLU- 114 7.86 +/- 0.69 0.233% * 1.0999% (0.83 0.02 0.56) = 0.003% HG13 ILE 119 - QG GLU- 114 9.02 +/- 0.98 0.067% * 0.2932% (0.22 0.02 0.02) = 0.000% QG1 VAL 24 - QG GLU- 114 18.28 +/- 1.51 0.001% * 1.2155% (0.92 0.02 0.02) = 0.000% QG2 VAL 24 - QG GLU- 114 18.10 +/- 0.77 0.002% * 0.2306% (0.17 0.02 0.02) = 0.000% HB3 LEU 31 - QG GLU- 114 19.93 +/- 0.66 0.001% * 0.3283% (0.25 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 1 structures by 0.12 A, kept. Peak 3240 (1.14, 2.00, 29.90 ppm): 6 chemical-shift based assignments, quality = 0.585, support = 0.987, residual support = 4.43: T QG2 VAL 107 - QB GLU- 114 3.12 +/- 0.54 99.695% * 98.9148% (0.59 10.00 0.99 4.43) = 99.999% kept HG2 LYS+ 121 - QB GLU- 114 10.22 +/- 1.21 0.123% * 0.2760% (0.81 1.00 0.02 0.02) = 0.000% HG13 ILE 119 - QB GLU- 114 9.56 +/- 0.77 0.147% * 0.2137% (0.62 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - QB GLU- 114 12.49 +/- 0.76 0.029% * 0.0654% (0.19 1.00 0.02 0.02) = 0.000% QB ALA 20 - QB GLU- 114 17.32 +/- 0.67 0.004% * 0.3297% (0.96 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QB GLU- 114 20.26 +/- 0.95 0.002% * 0.2004% (0.59 1.00 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 2 structures by 0.33 A, kept. Peak 3243 (4.12, 1.46, 42.01 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 6.36, residual support = 231.1: O T HA LEU 115 - HB3 LEU 115 2.36 +/- 0.28 99.352% * 97.8960% (0.92 10.00 6.36 231.07) = 99.998% kept T HA GLU- 114 - HB3 LEU 115 6.36 +/- 0.29 0.440% * 0.4755% (0.45 10.00 0.02 17.03) = 0.002% T HA ARG+ 54 - HB3 LEU 115 11.56 +/- 0.75 0.009% * 0.8858% (0.84 10.00 0.02 0.02) = 0.000% HA ALA 34 - HB3 LEU 40 7.21 +/- 0.25 0.153% * 0.0100% (0.09 1.00 0.02 0.02) = 0.000% T HA LEU 115 - HB3 LEU 40 14.50 +/- 0.79 0.002% * 0.1149% (0.11 10.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 40 10.46 +/- 1.35 0.027% * 0.0075% (0.07 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 115 16.94 +/- 0.66 0.001% * 0.0770% (0.73 1.00 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 40 12.69 +/- 1.15 0.006% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% T HA GLU- 114 - HB3 LEU 40 17.54 +/- 0.83 0.001% * 0.0558% (0.05 10.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 40 14.06 +/- 0.50 0.003% * 0.0118% (0.11 1.00 0.02 0.02) = 0.000% HA ALA 34 - HB3 LEU 115 21.19 +/- 0.83 0.000% * 0.0849% (0.80 1.00 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 115 21.74 +/- 0.90 0.000% * 0.1003% (0.95 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 115 20.77 +/- 1.38 0.000% * 0.0643% (0.61 1.00 0.02 0.02) = 0.000% T HA THR 26 - HB3 LEU 40 17.69 +/- 0.74 0.001% * 0.0218% (0.02 10.00 0.02 0.02) = 0.000% T HA ARG+ 54 - HB3 LEU 40 22.98 +/- 1.28 0.000% * 0.1039% (0.10 10.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 40 13.05 +/- 0.22 0.005% * 0.0028% (0.03 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 115 19.84 +/- 0.57 0.000% * 0.0327% (0.31 1.00 0.02 0.02) = 0.000% HA THR 26 - HB3 LEU 115 24.67 +/- 0.94 0.000% * 0.0186% (0.18 1.00 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 115 27.50 +/- 0.86 0.000% * 0.0236% (0.22 1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 40 22.71 +/- 0.59 0.000% * 0.0038% (0.04 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 3244 (0.44, 1.46, 42.01 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 6.1, residual support = 231.1: O T QD1 LEU 115 - HB3 LEU 115 2.68 +/- 0.35 99.976% * 99.7570% (0.87 10.00 6.10 231.07) = 100.000% kept T QD1 LEU 115 - HB3 LEU 40 13.56 +/- 1.56 0.011% * 0.1170% (0.10 10.00 0.02 0.02) = 0.000% QG1 VAL 75 - HB3 LEU 115 13.29 +/- 0.54 0.008% * 0.1127% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - HB3 LEU 40 14.74 +/- 0.65 0.004% * 0.0132% (0.12 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 3245 (0.57, 1.46, 42.01 ppm): 18 chemical-shift based assignments, quality = 0.448, support = 7.3, residual support = 231.1: O T QD2 LEU 115 - HB3 LEU 115 2.41 +/- 0.35 95.527% * 98.9032% (0.45 10.00 7.30 231.07) = 99.996% kept QD1 LEU 63 - HB3 LEU 115 5.66 +/- 1.03 1.658% * 0.1766% (0.80 1.00 0.02 0.02) = 0.003% QD2 LEU 63 - HB3 LEU 115 7.29 +/- 1.02 0.249% * 0.2036% (0.92 1.00 0.02 0.02) = 0.001% QD1 LEU 104 - HB3 LEU 40 5.30 +/- 0.72 1.392% * 0.0058% (0.03 1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 LEU 40 7.04 +/- 0.91 0.296% * 0.0239% (0.11 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 40 6.32 +/- 0.27 0.408% * 0.0097% (0.04 1.00 0.02 19.98) = 0.000% QD1 LEU 63 - HB3 LEU 40 7.78 +/- 1.07 0.157% * 0.0207% (0.09 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 40 7.07 +/- 0.44 0.233% * 0.0058% (0.03 1.00 0.02 9.09) = 0.000% QD1 LEU 73 - HB3 LEU 40 9.34 +/- 0.77 0.043% * 0.0207% (0.09 1.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 115 11.97 +/- 1.06 0.012% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HB3 LEU 115 14.45 +/- 0.87 0.003% * 0.1766% (0.80 1.00 0.02 0.02) = 0.000% T QD2 LEU 115 - HB3 LEU 40 13.08 +/- 0.99 0.005% * 0.1160% (0.05 10.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 LEU 115 12.85 +/- 0.71 0.007% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 115 14.25 +/- 0.72 0.004% * 0.0828% (0.38 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 115 17.05 +/- 0.98 0.001% * 0.0907% (0.41 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 115 17.44 +/- 1.57 0.001% * 0.0491% (0.22 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 40 15.91 +/- 0.90 0.002% * 0.0106% (0.05 1.00 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 40 16.74 +/- 1.57 0.001% * 0.0058% (0.03 1.00 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 3246 (8.17, 1.46, 42.01 ppm): 10 chemical-shift based assignments, quality = 0.954, support = 7.78, residual support = 96.1: HN GLN 116 - HB3 LEU 115 3.80 +/- 0.66 36.718% * 68.5094% (0.98 8.08 101.00) = 94.603% kept HN GLU- 114 - HB3 LEU 115 5.60 +/- 0.54 3.344% * 24.7201% (0.84 3.42 17.03) = 3.109% kept HN LEU 71 - HB3 LEU 40 3.72 +/- 1.07 54.350% * 0.7455% (0.05 1.64 0.02) = 1.524% kept HN THR 118 - HB3 LEU 115 5.77 +/- 0.45 3.474% * 5.7850% (0.80 0.84 0.02) = 0.756% HN PHE 60 - HB3 LEU 115 6.47 +/- 0.79 2.070% * 0.0979% (0.57 0.02 0.02) = 0.008% HN LEU 71 - HB3 LEU 115 15.83 +/- 1.04 0.008% * 0.0775% (0.45 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 40 14.19 +/- 0.62 0.014% * 0.0162% (0.09 0.02 0.02) = 0.000% HN PHE 60 - HB3 LEU 40 13.62 +/- 1.02 0.015% * 0.0115% (0.07 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 40 16.69 +/- 0.77 0.005% * 0.0199% (0.12 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 40 19.18 +/- 0.75 0.002% * 0.0169% (0.10 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.01 A, kept. Peak 3247 (8.40, 1.46, 42.01 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 7.45, residual support = 231.1: O HN LEU 115 - HB3 LEU 115 3.17 +/- 0.39 98.172% * 99.5774% (0.90 7.45 231.07) = 99.998% kept HN ASP- 113 - HB3 LEU 115 6.39 +/- 0.74 1.537% * 0.0829% (0.28 0.02 0.02) = 0.001% HN PHE 97 - HB3 LEU 115 10.35 +/- 0.74 0.118% * 0.2673% (0.90 0.02 0.02) = 0.000% HN PHE 97 - HB3 LEU 40 9.46 +/- 0.26 0.167% * 0.0314% (0.11 0.02 1.35) = 0.000% HN LEU 115 - HB3 LEU 40 17.19 +/- 0.78 0.005% * 0.0314% (0.11 0.02 0.02) = 0.000% HN ASP- 113 - HB3 LEU 40 20.87 +/- 0.73 0.001% * 0.0097% (0.03 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.18 A, kept. Peak 3248 (3.47, 1.98, 42.01 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 0.75, residual support = 2.23: T HA LYS+ 112 - HB2 LEU 115 3.06 +/- 0.47 99.934% * 99.6055% (0.69 10.00 0.75 2.23) = 100.000% kept HB2 HIS 122 - HB2 LEU 115 13.26 +/- 0.86 0.030% * 0.1590% (0.41 1.00 0.02 0.02) = 0.000% HB THR 46 - HB2 LEU 115 12.27 +/- 0.57 0.034% * 0.0765% (0.20 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HB2 LEU 115 23.48 +/- 0.96 0.001% * 0.1590% (0.41 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.02 A, kept. Peak 3249 (7.33, 1.98, 42.01 ppm): 7 chemical-shift based assignments, quality = 0.974, support = 1.46, residual support = 7.43: QE PHE 95 - HB2 LEU 115 3.79 +/- 0.53 87.839% * 68.3053% (0.98 1.50 7.86) = 94.476% kept QD PHE 55 - HB2 LEU 115 5.80 +/- 0.75 12.104% * 28.9823% (0.87 0.72 0.02) = 5.524% kept HN LEU 67 - HB2 LEU 115 14.99 +/- 1.09 0.029% * 0.6011% (0.65 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LEU 115 18.90 +/- 0.64 0.007% * 0.7440% (0.80 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 LEU 115 16.87 +/- 0.98 0.014% * 0.2868% (0.31 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 115 22.63 +/- 0.63 0.002% * 0.8967% (0.97 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 LEU 115 21.00 +/- 1.50 0.004% * 0.1839% (0.20 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 2 structures by 0.24 A, kept. Peak 3250 (8.18, 1.98, 42.01 ppm): 5 chemical-shift based assignments, quality = 0.776, support = 7.32, residual support = 96.5: HN GLN 116 - HB2 LEU 115 3.48 +/- 0.35 76.285% * 80.9755% (0.80 7.51 101.00) = 94.629% kept HN GLU- 114 - HB2 LEU 115 4.52 +/- 0.35 18.993% * 18.3951% (0.34 4.00 17.03) = 5.352% kept HN THR 118 - HB2 LEU 115 5.84 +/- 0.31 3.804% * 0.2641% (0.98 0.02 0.02) = 0.015% HN PHE 60 - HB2 LEU 115 7.57 +/- 0.71 0.917% * 0.2641% (0.98 0.02 0.02) = 0.004% HN GLU- 15 - HB2 LEU 115 24.00 +/- 1.05 0.001% * 0.1011% (0.38 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.20 A, kept. Peak 3251 (8.40, 1.98, 42.01 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 7.38, residual support = 231.1: O HN LEU 115 - HB2 LEU 115 2.23 +/- 0.32 99.304% * 99.6462% (0.90 7.38 231.07) = 99.999% kept HN ASP- 113 - HB2 LEU 115 5.24 +/- 0.55 0.684% * 0.0837% (0.28 0.02 0.02) = 0.001% HN PHE 97 - HB2 LEU 115 11.04 +/- 0.51 0.012% * 0.2700% (0.90 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.02 A, kept. Peak 3252 (8.17, 4.12, 59.41 ppm): 15 chemical-shift based assignments, quality = 0.602, support = 5.94, residual support = 73.7: O HN GLN 116 - HA LEU 115 3.61 +/- 0.04 12.348% * 55.4846% (0.82 7.50 101.00) = 61.058% kept O HN GLU- 114 - HA GLU- 114 2.83 +/- 0.03 53.324% * 6.2870% (0.19 3.64 37.83) = 29.879% kept HN GLU- 114 - HA LEU 115 5.07 +/- 0.10 1.634% * 29.3556% (0.70 4.65 17.03) = 4.275% kept HN GLN 116 - HA GLU- 114 4.56 +/- 0.44 3.615% * 6.2303% (0.22 3.08 0.51) = 2.007% kept HN THR 118 - HA GLU- 114 3.67 +/- 0.55 15.755% * 1.1741% (0.18 0.71 0.33) = 1.649% kept HN THR 118 - HA LEU 115 3.73 +/- 0.41 13.135% * 0.9658% (0.67 0.16 0.02) = 1.131% kept HN PHE 60 - HA LEU 115 7.84 +/- 0.47 0.127% * 0.0855% (0.47 0.02 0.02) = 0.001% HN PHE 60 - HA ARG+ 54 9.55 +/- 0.87 0.043% * 0.0479% (0.27 0.02 0.02) = 0.000% HN GLN 116 - HA ARG+ 54 13.83 +/- 0.66 0.004% * 0.0830% (0.46 0.02 0.02) = 0.000% HN GLU- 114 - HA ARG+ 54 14.94 +/- 0.71 0.003% * 0.0707% (0.39 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 12.44 +/- 0.39 0.008% * 0.0234% (0.13 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 15.31 +/- 0.64 0.002% * 0.0677% (0.37 0.02 0.02) = 0.000% HN THR 118 - HA ARG+ 54 17.10 +/- 0.60 0.001% * 0.0678% (0.37 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 19.03 +/- 0.82 0.001% * 0.0185% (0.10 0.02 0.02) = 0.000% HN LEU 71 - HA ARG+ 54 21.57 +/- 1.14 0.000% * 0.0380% (0.21 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 3253 (8.40, 4.12, 59.41 ppm): 9 chemical-shift based assignments, quality = 0.73, support = 7.83, residual support = 223.6: O HN LEU 115 - HA LEU 115 2.79 +/- 0.04 80.165% * 85.0410% (0.75 7.94 231.07) = 96.497% kept O HN LEU 115 - HA GLU- 114 3.60 +/- 0.03 17.274% * 14.3241% (0.20 4.89 17.03) = 3.502% kept HN ASP- 113 - HA GLU- 114 5.16 +/- 0.14 2.020% * 0.0182% (0.06 0.02 21.31) = 0.001% HN ASP- 113 - HA LEU 115 6.65 +/- 0.22 0.440% * 0.0664% (0.23 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 8.99 +/- 0.28 0.073% * 0.2142% (0.75 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 11.49 +/- 0.44 0.017% * 0.0586% (0.20 0.02 0.02) = 0.000% HN LEU 115 - HA ARG+ 54 13.49 +/- 0.59 0.006% * 0.1201% (0.42 0.02 0.02) = 0.000% HN ASP- 113 - HA ARG+ 54 13.94 +/- 0.71 0.005% * 0.0372% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA ARG+ 54 19.21 +/- 0.73 0.001% * 0.1201% (0.42 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 3254 (8.40, 1.48, 26.92 ppm): 6 chemical-shift based assignments, quality = 0.778, support = 7.47, residual support = 231.1: HN LEU 115 - HG LEU 115 3.45 +/- 0.76 92.048% * 99.4420% (0.78 7.47 231.07) = 99.992% kept HN ASP- 113 - HG LEU 115 5.53 +/- 1.18 6.372% * 0.0826% (0.24 0.02 0.02) = 0.006% HN PHE 97 - HG LEU 40 7.98 +/- 0.72 1.373% * 0.0905% (0.26 0.02 1.35) = 0.001% HN PHE 97 - HG LEU 115 12.01 +/- 1.24 0.188% * 0.2664% (0.78 0.02 0.02) = 0.001% HN LEU 115 - HG LEU 40 16.05 +/- 0.58 0.015% * 0.0905% (0.26 0.02 0.02) = 0.000% HN ASP- 113 - HG LEU 40 19.74 +/- 0.55 0.004% * 0.0281% (0.08 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 3 structures by 0.21 A, kept. Peak 3255 (6.91, 0.43, 25.13 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 0.02, residual support = 0.02: HN LYS+ 65 - QD1 LEU 115 10.34 +/- 0.93 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 3.72 A violated in 20 structures by 6.62 A, eliminated. Peak unassigned. Peak 3256 (7.32, 0.43, 25.13 ppm): 6 chemical-shift based assignments, quality = 0.611, support = 1.36, residual support = 6.94: QE PHE 95 - QD1 LEU 115 3.19 +/- 0.77 69.078% * 74.3525% (0.57 1.50 7.86) = 88.249% kept QD PHE 55 - QD1 LEU 115 4.52 +/- 1.60 30.839% * 22.1764% (0.95 0.27 0.02) = 11.751% kept HN LEU 67 - QD1 LEU 115 11.44 +/- 1.04 0.071% * 0.3465% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - QD1 LEU 115 15.74 +/- 1.57 0.007% * 1.7164% (0.98 0.02 0.02) = 0.000% HN THR 23 - QD1 LEU 115 18.77 +/- 1.36 0.002% * 0.9213% (0.53 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 115 18.99 +/- 1.53 0.002% * 0.4869% (0.28 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 3 structures by 0.23 A, kept. Peak 3257 (7.19, 0.43, 25.13 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.94, residual support = 20.3: QD PHE 59 - QD1 LEU 115 2.91 +/- 0.72 99.957% * 98.0613% (0.95 2.94 20.35) = 100.000% kept HH2 TRP 49 - QD1 LEU 115 12.89 +/- 1.39 0.035% * 0.5896% (0.84 0.02 0.02) = 0.000% HE21 GLN 30 - QD1 LEU 115 16.32 +/- 1.49 0.006% * 0.6813% (0.97 0.02 0.02) = 0.000% HD1 TRP 27 - QD1 LEU 115 17.94 +/- 1.54 0.003% * 0.6678% (0.95 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 1 structures by 0.09 A, kept. Peak 3258 (7.03, 0.59, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.837, support = 0.02, residual support = 7.86: QD PHE 95 - QD2 LEU 115 3.93 +/- 0.48 99.839% * 75.7271% (0.84 0.02 7.86) = 99.948% kept HN ALA 47 - QD2 LEU 115 11.74 +/- 0.94 0.161% * 24.2729% (0.27 0.02 0.02) = 0.052% Distance limit 3.34 A violated in 13 structures by 0.62 A, eliminated. Peak unassigned. Peak 3259 (7.25, 0.59, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.899, support = 2.45, residual support = 20.3: QE PHE 59 - QD2 LEU 115 3.69 +/- 0.72 42.849% * 83.8124% (0.89 2.93 20.35) = 80.418% kept HN PHE 59 - QD2 LEU 115 3.42 +/- 0.50 56.786% * 15.3980% (0.93 0.51 20.35) = 19.580% kept HN HIS 122 - QD2 LEU 115 8.37 +/- 0.87 0.260% * 0.2783% (0.43 0.02 0.02) = 0.002% HN LYS+ 66 - QD2 LEU 115 9.68 +/- 0.67 0.100% * 0.2783% (0.43 0.02 0.02) = 0.001% HH2 TRP 87 - QD2 LEU 115 16.23 +/- 0.78 0.004% * 0.2330% (0.36 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 1 structures by 0.21 A, kept. Peak 3260 (1.01, 4.01, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.607, support = 3.93, residual support = 13.9: T QD1 ILE 119 - HA GLN 116 3.00 +/- 0.49 99.654% * 99.5742% (0.61 10.00 3.93 13.90) = 100.000% kept QD1 LEU 67 - HA GLN 116 9.95 +/- 2.30 0.195% * 0.0560% (0.34 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - HA GLN 116 12.08 +/- 0.38 0.040% * 0.0616% (0.38 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HA GLN 116 11.07 +/- 0.25 0.062% * 0.0325% (0.20 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - HA GLN 116 13.34 +/- 0.33 0.018% * 0.0507% (0.31 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HA GLN 116 13.21 +/- 0.37 0.021% * 0.0409% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 75 - HA GLN 116 17.90 +/- 0.58 0.004% * 0.1553% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA GLN 116 16.83 +/- 0.83 0.005% * 0.0288% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 3 structures by 0.13 A, kept. Peak 3261 (0.59, 4.01, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 6.31, residual support = 101.0: QD2 LEU 115 - HA GLN 116 2.85 +/- 0.71 94.894% * 98.5644% (0.92 6.31 101.00) = 99.986% kept QD1 LEU 63 - HA GLN 116 5.82 +/- 0.47 2.886% * 0.3317% (0.98 0.02 0.02) = 0.010% QD2 LEU 63 - HA GLN 116 6.02 +/- 0.61 2.183% * 0.1517% (0.45 0.02 0.02) = 0.004% QD1 LEU 104 - HA GLN 116 12.34 +/- 0.36 0.028% * 0.2325% (0.69 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLN 116 16.38 +/- 0.69 0.005% * 0.3317% (0.98 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLN 116 20.17 +/- 0.76 0.001% * 0.3035% (0.90 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLN 116 19.77 +/- 0.76 0.002% * 0.0844% (0.25 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 2 structures by 0.09 A, kept. Peak 3262 (7.93, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 2.17, residual support = 13.9: HN ILE 119 - HA GLN 116 3.38 +/- 0.22 99.994% * 96.7365% (0.57 2.17 13.90) = 100.000% kept HN CYS 21 - HA GLN 116 20.37 +/- 0.51 0.002% * 1.5213% (0.97 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 116 19.77 +/- 0.64 0.003% * 0.5377% (0.34 0.02 0.02) = 0.000% HN LYS+ 33 - HA GLN 116 24.67 +/- 0.57 0.001% * 0.8925% (0.57 0.02 0.02) = 0.000% HN SER 37 - HA GLN 116 24.71 +/- 0.56 0.001% * 0.3120% (0.20 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.07 A, kept. Peak 3263 (8.17, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.977, support = 6.95, residual support = 112.6: O HN GLN 116 - HA GLN 116 2.78 +/- 0.06 94.960% * 74.8199% (0.98 7.02 114.32) = 98.470% kept HN THR 118 - HA GLN 116 4.65 +/- 0.23 4.453% * 24.7777% (0.80 2.84 0.02) = 1.529% kept HN GLU- 114 - HA GLN 116 6.81 +/- 0.19 0.448% * 0.1817% (0.84 0.02 0.51) = 0.001% HN PHE 60 - HA GLN 116 8.38 +/- 0.55 0.136% * 0.1232% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA GLN 116 16.07 +/- 0.67 0.003% * 0.0975% (0.45 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 3264 (4.38, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 0.486, support = 0.75, residual support = 1.5: HA ASP- 113 - HB2 GLN 116 3.39 +/- 0.49 99.213% * 66.5564% (0.49 1.00 0.75 1.50) = 99.937% kept HA ILE 56 - HB2 GLN 116 8.50 +/- 0.62 0.603% * 3.5189% (0.97 1.00 0.02 0.02) = 0.032% T HA PRO 58 - HB2 GLN 116 11.01 +/- 0.79 0.123% * 14.9903% (0.41 10.00 0.02 0.02) = 0.028% HA LEU 123 - HB2 GLN 116 12.41 +/- 0.35 0.052% * 3.6382% (1.00 1.00 0.02 0.02) = 0.003% HA LYS+ 99 - HB2 GLN 116 19.99 +/- 0.33 0.003% * 3.0456% (0.84 1.00 0.02 0.02) = 0.000% HA LEU 40 - HB2 GLN 116 19.57 +/- 0.55 0.004% * 2.0644% (0.57 1.00 0.02 0.02) = 0.000% HA ASN 35 - HB2 GLN 116 26.71 +/- 0.52 0.001% * 3.4492% (0.95 1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB2 GLN 116 23.73 +/- 0.75 0.001% * 1.3685% (0.38 1.00 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 116 29.90 +/- 1.42 0.000% * 1.3685% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.08 A, kept. Peak 3265 (0.57, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 0.448, support = 7.03, residual support = 101.0: QD2 LEU 115 - HB2 GLN 116 3.59 +/- 0.66 97.902% * 97.5379% (0.45 7.03 101.00) = 99.989% kept QD1 LEU 63 - HB2 GLN 116 8.02 +/- 0.49 1.164% * 0.4955% (0.80 0.02 0.02) = 0.006% QD2 LEU 63 - HB2 GLN 116 8.39 +/- 0.67 0.847% * 0.5712% (0.92 0.02 0.02) = 0.005% QD1 LEU 104 - HB2 GLN 116 14.21 +/- 0.39 0.036% * 0.1378% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 GLN 116 18.29 +/- 0.68 0.008% * 0.4955% (0.80 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 GLN 116 15.38 +/- 0.96 0.026% * 0.1378% (0.22 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 GLN 116 17.60 +/- 0.49 0.011% * 0.2322% (0.38 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 GLN 116 21.53 +/- 0.72 0.003% * 0.2544% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 GLN 116 21.93 +/- 1.59 0.003% * 0.1378% (0.22 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.17 A, kept. Peak 3266 (0.59, 2.54, 34.75 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.66, residual support = 101.0: QD2 LEU 115 - HG2 GLN 116 3.23 +/- 0.68 96.641% * 98.7361% (1.00 6.66 101.00) = 99.994% kept QD1 LEU 63 - HG2 GLN 116 6.91 +/- 0.72 1.963% * 0.2477% (0.84 0.02 0.02) = 0.005% QD2 LEU 63 - HG2 GLN 116 7.05 +/- 0.66 1.357% * 0.0739% (0.25 0.02 0.02) = 0.001% QD1 LEU 104 - HG2 GLN 116 13.79 +/- 0.41 0.029% * 0.2659% (0.90 0.02 0.02) = 0.000% QD1 LEU 73 - HG2 GLN 116 17.45 +/- 0.83 0.006% * 0.2477% (0.84 0.02 0.02) = 0.000% QD2 LEU 80 - HG2 GLN 116 21.17 +/- 0.94 0.002% * 0.2958% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG2 GLN 116 20.95 +/- 0.87 0.002% * 0.1329% (0.45 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 2 structures by 0.12 A, kept. Peak 3267 (7.40, 2.54, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 4.31, residual support = 114.3: O HE21 GLN 116 - HG2 GLN 116 2.38 +/- 0.17 98.777% * 98.4738% (0.65 4.31 114.32) = 99.997% kept HN ALA 120 - HG2 GLN 116 5.24 +/- 0.61 1.182% * 0.1965% (0.28 0.02 0.62) = 0.002% HN ALA 57 - HG2 GLN 116 9.70 +/- 1.83 0.041% * 0.5132% (0.73 0.02 0.02) = 0.000% HE21 GLN 90 - HG2 GLN 116 24.16 +/- 3.07 0.000% * 0.6928% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HG2 GLN 116 27.60 +/- 1.13 0.000% * 0.1238% (0.18 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 3268 (8.18, 2.54, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.794, support = 6.96, residual support = 113.4: HN GLN 116 - HG2 GLN 116 3.65 +/- 0.22 93.440% * 84.9618% (0.80 7.02 114.32) = 99.175% kept HN THR 118 - HG2 GLN 116 6.36 +/- 0.56 4.523% * 14.5255% (0.98 0.98 0.02) = 0.821% HN PHE 60 - HG2 GLN 116 8.92 +/- 1.20 0.592% * 0.2962% (0.98 0.02 0.02) = 0.002% HN GLU- 114 - HG2 GLN 116 7.45 +/- 0.61 1.443% * 0.1031% (0.34 0.02 0.51) = 0.002% HN GLU- 15 - HG2 GLN 116 23.56 +/- 1.18 0.001% * 0.1134% (0.38 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.05 A, kept. Peak 3269 (7.34, 2.37, 29.51 ppm): 8 chemical-shift based assignments, quality = 0.623, support = 0.0199, residual support = 0.0199: QE PHE 95 - HB2 GLN 116 7.86 +/- 0.51 45.482% * 15.3326% (0.76 0.02 0.02) = 64.319% kept QD PHE 55 - HB2 GLN 116 7.65 +/- 0.61 53.315% * 6.8436% (0.34 0.02 0.02) = 33.652% kept HN LEU 67 - HB2 GLN 116 15.05 +/- 0.61 0.927% * 20.0629% (1.00 0.02 0.02) = 1.716% kept HD1 TRP 49 - HB2 GLN 116 21.43 +/- 0.91 0.109% * 16.7579% (0.84 0.02 0.02) = 0.168% HD2 HIS 22 - HB2 GLN 116 25.14 +/- 1.46 0.043% * 13.7814% (0.69 0.02 0.02) = 0.055% HN THR 23 - HB2 GLN 116 26.96 +/- 0.55 0.027% * 16.0651% (0.80 0.02 0.02) = 0.040% HE3 TRP 27 - HB2 GLN 116 22.75 +/- 0.47 0.076% * 5.5782% (0.28 0.02 0.02) = 0.039% HD21 ASN 35 - HB2 GLN 116 28.38 +/- 1.20 0.021% * 5.5782% (0.28 0.02 0.02) = 0.011% Distance limit 3.67 A violated in 20 structures by 3.16 A, eliminated. Peak unassigned. Peak 3270 (8.17, 2.37, 29.51 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 7.63, residual support = 114.3: O HN GLN 116 - HB2 GLN 116 2.08 +/- 0.06 99.283% * 99.2962% (0.98 7.63 114.32) = 99.998% kept HN GLU- 114 - HB2 GLN 116 5.25 +/- 0.35 0.430% * 0.2218% (0.84 0.02 0.51) = 0.001% HN THR 118 - HB2 GLN 116 5.56 +/- 0.20 0.279% * 0.2126% (0.80 0.02 0.02) = 0.001% HN PHE 60 - HB2 GLN 116 10.15 +/- 0.54 0.008% * 0.1503% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HB2 GLN 116 18.82 +/- 0.65 0.000% * 0.1191% (0.45 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 3271 (8.67, 2.37, 29.51 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.86, residual support = 27.8: HN SER 117 - HB2 GLN 116 3.16 +/- 0.21 99.999% * 99.5574% (0.98 4.86 27.76) = 100.000% kept HN GLY 16 - HB2 GLN 116 21.85 +/- 0.85 0.001% * 0.3494% (0.84 0.02 0.02) = 0.000% HN SER 82 - HB2 GLN 116 27.74 +/- 0.55 0.000% * 0.0931% (0.22 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.02 A, kept. Peak 3272 (8.67, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.86, residual support = 27.8: O HN SER 117 - HA GLN 116 3.61 +/- 0.03 99.995% * 99.5574% (0.98 4.86 27.76) = 100.000% kept HN GLY 16 - HA GLN 116 19.21 +/- 0.84 0.005% * 0.3494% (0.84 0.02 0.02) = 0.000% HN SER 82 - HA GLN 116 26.55 +/- 0.60 0.001% * 0.0931% (0.22 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 3273 (1.48, 4.24, 61.69 ppm): 10 chemical-shift based assignments, quality = 0.923, support = 2.41, residual support = 6.79: T QB ALA 120 - HA SER 117 2.88 +/- 0.33 93.023% * 99.2618% (0.92 10.00 2.41 6.79) = 99.998% kept HD2 LYS+ 121 - HA SER 117 5.97 +/- 1.85 6.375% * 0.0188% (0.18 1.00 0.02 0.02) = 0.001% HG LEU 115 - HA SER 117 7.76 +/- 0.99 0.382% * 0.0993% (0.92 1.00 0.02 1.74) = 0.000% HB3 LEU 115 - HA SER 117 8.20 +/- 0.43 0.199% * 0.0404% (0.38 1.00 0.02 1.74) = 0.000% HB3 LEU 40 - HA SER 117 15.89 +/- 0.80 0.004% * 0.1075% (1.00 1.00 0.02 0.02) = 0.000% HG LEU 67 - HA SER 117 15.40 +/- 2.93 0.008% * 0.0523% (0.49 1.00 0.02 0.02) = 0.000% HG LEU 40 - HA SER 117 14.72 +/- 0.81 0.006% * 0.0404% (0.38 1.00 0.02 0.02) = 0.000% T QG2 THR 26 - HA SER 117 23.36 +/- 0.60 0.000% * 0.2990% (0.28 10.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA SER 117 17.70 +/- 0.73 0.002% * 0.0239% (0.22 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA SER 117 20.67 +/- 0.63 0.001% * 0.0566% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.02 A, kept. Peak 3274 (7.40, 4.24, 61.69 ppm): 5 chemical-shift based assignments, quality = 0.465, support = 1.57, residual support = 17.4: HE21 GLN 116 - HA SER 117 5.03 +/- 0.85 17.631% * 80.9099% (0.65 2.10 27.76) = 50.697% kept HN ALA 120 - HA SER 117 3.61 +/- 0.16 82.341% * 16.8477% (0.28 1.02 6.79) = 49.302% kept HN ALA 57 - HA SER 117 14.16 +/- 1.26 0.027% * 0.8654% (0.73 0.02 0.02) = 0.001% HE21 GLN 90 - HA SER 117 24.56 +/- 3.63 0.001% * 1.1682% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HA SER 117 26.49 +/- 1.20 0.001% * 0.2087% (0.18 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.01 A, kept. Peak 3275 (8.68, 4.24, 61.69 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 3.58, residual support = 17.6: O HN SER 117 - HA SER 117 2.74 +/- 0.05 99.999% * 99.4715% (0.57 3.58 17.57) = 100.000% kept HN GLY 16 - HA SER 117 22.31 +/- 0.76 0.000% * 0.3345% (0.34 0.02 0.02) = 0.000% HN ALA 20 - HA SER 117 24.88 +/- 0.49 0.000% * 0.1940% (0.20 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 3278 (7.30, 3.93, 63.04 ppm): 15 chemical-shift based assignments, quality = 0.217, support = 0.0192, residual support = 0.0192: HN LYS+ 81 - QB SER 85 6.76 +/- 0.20 65.025% * 3.4992% (0.12 0.02 0.02) = 48.861% kept QD PHE 55 - QB SER 117 10.16 +/- 0.65 6.126% * 14.4446% (0.49 0.02 0.02) = 19.002% kept QE PHE 95 - QB SER 117 8.87 +/- 0.48 13.309% * 4.5788% (0.15 0.02 0.02) = 13.086% kept HN LYS+ 81 - QB SER 48 10.31 +/- 0.92 6.120% * 5.8981% (0.20 0.02 0.02) = 7.752% kept QD PHE 60 - QB SER 117 11.54 +/- 0.79 2.880% * 12.2000% (0.41 0.02 0.02) = 7.545% kept QD PHE 60 - QB SER 48 13.36 +/- 0.82 1.214% * 3.1728% (0.11 0.02 0.02) = 0.827% QD PHE 55 - QB SER 48 14.04 +/- 0.65 0.849% * 3.7566% (0.13 0.02 0.02) = 0.685% HE3 TRP 27 - QB SER 85 13.15 +/- 0.39 1.230% * 2.5923% (0.09 0.02 0.02) = 0.685% QE PHE 95 - QB SER 48 12.57 +/- 0.34 1.607% * 1.1908% (0.04 0.02 0.02) = 0.411% HE3 TRP 27 - QB SER 48 16.22 +/- 0.82 0.366% * 4.3694% (0.15 0.02 0.02) = 0.343% HE3 TRP 27 - QB SER 117 20.22 +/- 0.51 0.092% * 16.8009% (0.57 0.02 0.02) = 0.330% QD PHE 60 - QB SER 85 15.55 +/- 0.34 0.443% * 1.8824% (0.06 0.02 0.02) = 0.179% HN LYS+ 81 - QB SER 117 24.43 +/- 0.46 0.029% * 22.6789% (0.76 0.02 0.02) = 0.143% QE PHE 95 - QB SER 85 14.88 +/- 0.37 0.581% * 0.7065% (0.02 0.02 0.02) = 0.088% QD PHE 55 - QB SER 85 19.23 +/- 0.85 0.128% * 2.2287% (0.08 0.02 0.02) = 0.061% Distance limit 3.75 A violated in 20 structures by 2.61 A, eliminated. Peak unassigned. Peak 3280 (0.23, 3.88, 68.07 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.7, residual support = 34.7: O T QG2 THR 118 - HB THR 118 2.17 +/- 0.01 100.000% *100.0000% (0.98 10.00 3.70 34.73) = 100.000% kept Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 3281 (1.10, 3.88, 68.07 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 1.75, residual support = 6.87: QG1 VAL 107 - HB THR 118 1.73 +/- 0.04 99.969% * 97.2776% (0.98 1.75 6.87) = 100.000% kept HG13 ILE 119 - HB THR 118 6.80 +/- 0.30 0.029% * 0.2520% (0.22 0.02 38.11) = 0.000% HD3 LYS+ 112 - HB THR 118 10.27 +/- 0.72 0.003% * 0.9453% (0.84 0.02 0.02) = 0.000% QG1 VAL 24 - HB THR 118 19.87 +/- 1.31 0.000% * 1.0447% (0.92 0.02 0.02) = 0.000% HB3 LEU 31 - HB THR 118 19.32 +/- 0.60 0.000% * 0.2822% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HB THR 118 19.36 +/- 0.51 0.000% * 0.1982% (0.18 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 3282 (7.24, 3.88, 68.07 ppm): 4 chemical-shift based assignments, quality = 0.465, support = 1.8, residual support = 5.68: QE PHE 59 - HB THR 118 3.84 +/- 0.29 96.878% * 43.7204% (0.45 1.82 5.85) = 96.537% kept HN HIS 122 - HB THR 118 7.08 +/- 0.27 2.784% * 54.4574% (0.92 1.10 0.98) = 3.456% kept HN PHE 59 - HB THR 118 10.17 +/- 0.46 0.318% * 0.8939% (0.84 0.02 5.85) = 0.006% HH2 TRP 87 - HB THR 118 16.00 +/- 0.61 0.020% * 0.9283% (0.87 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.10 A, kept. Peak 3283 (8.18, 3.88, 68.07 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.67, residual support = 34.7: O HN THR 118 - HB THR 118 1.97 +/- 0.03 99.624% * 98.6312% (0.98 3.67 34.73) = 99.999% kept HN GLN 116 - HB THR 118 5.37 +/- 0.34 0.265% * 0.4389% (0.80 0.02 0.02) = 0.001% HN GLU- 114 - HB THR 118 6.22 +/- 0.36 0.106% * 0.1870% (0.34 0.02 0.33) = 0.000% HN PHE 60 - HB THR 118 10.18 +/- 0.52 0.006% * 0.5373% (0.98 0.02 0.02) = 0.000% HN GLU- 15 - HB THR 118 24.17 +/- 0.73 0.000% * 0.2057% (0.38 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 3284 (0.26, 3.69, 67.42 ppm): 1 chemical-shift based assignment, quality = 0.138, support = 3.7, residual support = 34.7: O T QG2 THR 118 - HA THR 118 2.95 +/- 0.07 100.000% *100.0000% (0.14 10.00 3.70 34.73) = 100.000% kept Distance limit 2.98 A violated in 0 structures by 0.01 A, kept. Peak 3286 (1.10, 3.69, 67.42 ppm): 6 chemical-shift based assignments, quality = 0.828, support = 1.98, residual support = 9.21: QG1 VAL 107 - HA THR 118 3.92 +/- 0.07 96.781% * 27.8617% (0.88 1.00 1.77 6.87) = 92.496% kept T HG13 ILE 119 - HA THR 118 7.00 +/- 0.20 3.062% * 71.4379% (0.20 10.00 4.55 38.11) = 7.503% kept HD3 LYS+ 112 - HA THR 118 11.82 +/- 0.80 0.141% * 0.2680% (0.75 1.00 0.02 0.02) = 0.001% QG1 VAL 24 - HA THR 118 21.07 +/- 1.30 0.004% * 0.2962% (0.83 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HA THR 118 19.37 +/- 0.64 0.007% * 0.0800% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 24 - HA THR 118 20.37 +/- 0.55 0.005% * 0.0562% (0.16 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 2 structures by 0.53 A, kept. Peak 3287 (1.50, 3.69, 67.42 ppm): 10 chemical-shift based assignments, quality = 0.525, support = 2.22, residual support = 8.4: T HB3 LYS+ 121 - HA THR 118 3.43 +/- 0.31 36.931% * 66.5586% (0.22 10.00 2.04 8.40) = 54.763% kept HD2 LYS+ 121 - HA THR 118 3.03 +/- 1.21 62.904% * 32.2792% (0.89 1.00 2.44 8.40) = 45.237% kept HB3 LYS+ 111 - HA THR 118 9.87 +/- 0.35 0.077% * 0.0467% (0.16 1.00 0.02 0.02) = 0.000% HG LEU 104 - HA THR 118 10.10 +/- 0.59 0.052% * 0.0666% (0.22 1.00 0.02 0.02) = 0.000% QD LYS+ 66 - HA THR 118 13.32 +/- 0.90 0.010% * 0.1938% (0.65 1.00 0.02 0.02) = 0.000% HB3 LEU 40 - HA THR 118 12.29 +/- 0.73 0.019% * 0.0594% (0.20 1.00 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 118 17.25 +/- 0.54 0.002% * 0.2669% (0.90 1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA THR 118 18.43 +/- 0.62 0.002% * 0.2230% (0.75 1.00 0.02 0.02) = 0.000% QG2 THR 26 - HA THR 118 20.47 +/- 0.59 0.001% * 0.2646% (0.89 1.00 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA THR 118 17.04 +/- 0.80 0.002% * 0.0412% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.04 A, kept. Peak 3288 (2.05, 3.69, 67.42 ppm): 12 chemical-shift based assignments, quality = 0.684, support = 0.02, residual support = 38.0: T HB ILE 119 - HA THR 118 5.53 +/- 0.05 97.618% * 57.0728% (0.69 10.00 0.02 38.11) = 99.770% kept HB VAL 108 - HA THR 118 11.40 +/- 0.34 1.298% * 7.0645% (0.85 1.00 0.02 0.02) = 0.164% HB2 PRO 93 - HA THR 118 15.17 +/- 0.79 0.246% * 7.0645% (0.85 1.00 0.02 0.02) = 0.031% HG2 PRO 58 - HA THR 118 13.59 +/- 0.71 0.468% * 1.3079% (0.16 1.00 0.02 0.02) = 0.011% HB3 GLU- 100 - HA THR 118 17.86 +/- 0.81 0.090% * 5.1298% (0.62 1.00 0.02 0.02) = 0.008% HB2 ARG+ 54 - HA THR 118 20.35 +/- 0.78 0.041% * 7.3202% (0.88 1.00 0.02 0.02) = 0.005% HB2 GLN 30 - HA THR 118 20.21 +/- 0.93 0.043% * 5.7073% (0.69 1.00 0.02 0.02) = 0.004% HB3 PRO 68 - HA THR 118 18.05 +/- 1.80 0.104% * 1.1523% (0.14 1.00 0.02 0.02) = 0.002% HG3 GLN 30 - HA THR 118 22.33 +/- 0.69 0.023% * 3.3482% (0.40 1.00 0.02 0.02) = 0.001% HG3 PRO 52 - HA THR 118 19.20 +/- 0.73 0.058% * 1.3079% (0.16 1.00 0.02 0.02) = 0.001% HB2 GLU- 14 - HA THR 118 26.82 +/- 1.27 0.008% * 1.6626% (0.20 1.00 0.02 0.02) = 0.000% HG2 MET 11 - HA THR 118 33.37 +/- 2.52 0.002% * 1.8622% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 20 structures by 1.81 A, eliminated. Peak unassigned. Peak 3289 (2.28, 3.69, 67.42 ppm): 8 chemical-shift based assignments, quality = 0.401, support = 0.0199, residual support = 38.0: T HG12 ILE 119 - HA THR 118 6.08 +/- 0.23 98.331% * 44.9828% (0.40 10.00 0.02 38.11) = 99.660% kept HB2 ASP- 44 - HA THR 118 13.53 +/- 0.55 0.852% * 9.4912% (0.85 1.00 0.02 0.02) = 0.182% HB3 PHE 72 - HA THR 118 14.96 +/- 1.00 0.491% * 8.7032% (0.78 1.00 0.02 0.02) = 0.096% QG GLN 90 - HA THR 118 18.42 +/- 1.91 0.176% * 8.0341% (0.72 1.00 0.02 0.02) = 0.032% QG GLU- 15 - HA THR 118 19.96 +/- 1.49 0.091% * 9.9446% (0.89 1.00 0.02 0.02) = 0.020% QG GLU- 14 - HA THR 118 23.62 +/- 0.90 0.031% * 9.2620% (0.83 1.00 0.02 0.02) = 0.006% QB MET 11 - HA THR 118 29.55 +/- 2.52 0.009% * 8.0341% (0.72 1.00 0.02 0.02) = 0.002% HB2 GLU- 29 - HA THR 118 25.52 +/- 0.74 0.019% * 1.5481% (0.14 1.00 0.02 0.02) = 0.001% Distance limit 3.73 A violated in 20 structures by 2.35 A, eliminated. Peak unassigned. Peak 3290 (3.89, 3.69, 67.42 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.0, residual support = 34.7: O T HB THR 118 - HA THR 118 2.88 +/- 0.03 99.960% * 99.8099% (0.72 10.00 3.00 34.73) = 100.000% kept HA PHE 60 - HA THR 118 11.01 +/- 0.62 0.034% * 0.0218% (0.16 1.00 0.02 0.02) = 0.000% HA ILE 89 - HA THR 118 16.56 +/- 0.70 0.003% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% HB THR 39 - HA THR 118 17.92 +/- 0.67 0.002% * 0.0347% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - HA THR 118 21.17 +/- 0.76 0.001% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% QB SER 13 - HA THR 118 25.89 +/- 1.60 0.000% * 0.0311% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.02 A, kept. Peak 3291 (7.19, 3.69, 67.42 ppm): 4 chemical-shift based assignments, quality = 0.845, support = 0.0199, residual support = 5.83: QD PHE 59 - HA THR 118 7.05 +/- 0.25 99.577% * 25.6201% (0.85 0.02 5.85) = 99.585% kept HE21 GLN 30 - HA THR 118 20.13 +/- 1.04 0.198% * 26.1376% (0.87 0.02 0.02) = 0.202% HD1 TRP 27 - HA THR 118 21.58 +/- 0.54 0.125% * 25.6201% (0.85 0.02 0.02) = 0.125% HH2 TRP 49 - HA THR 118 22.50 +/- 0.93 0.100% * 22.6222% (0.75 0.02 0.02) = 0.088% Distance limit 3.38 A violated in 20 structures by 3.67 A, eliminated. Peak unassigned. Peak 3292 (7.48, 3.69, 67.42 ppm): 3 chemical-shift based assignments, quality = 0.471, support = 0.02, residual support = 0.02: HN LEU 123 - HA THR 118 6.82 +/- 0.26 99.829% * 43.4534% (0.47 0.02 0.02) = 99.877% kept HZ2 TRP 49 - HA THR 118 21.57 +/- 0.98 0.107% * 40.2018% (0.44 0.02 0.02) = 0.099% HE21 GLN 17 - HA THR 118 23.35 +/- 0.89 0.064% * 16.3448% (0.18 0.02 0.02) = 0.024% Distance limit 3.76 A violated in 20 structures by 3.05 A, eliminated. Peak unassigned. Peak 3293 (7.93, 3.69, 67.42 ppm): 5 chemical-shift based assignments, quality = 0.508, support = 5.86, residual support = 38.1: O HN ILE 119 - HA THR 118 3.56 +/- 0.04 99.987% * 98.7684% (0.51 5.86 38.11) = 100.000% kept HN ILE 89 - HA THR 118 17.52 +/- 0.71 0.007% * 0.2029% (0.31 0.02 0.02) = 0.000% HN CYS 21 - HA THR 118 20.85 +/- 0.53 0.003% * 0.5742% (0.87 0.02 0.02) = 0.000% HN LYS+ 33 - HA THR 118 22.26 +/- 0.58 0.002% * 0.3368% (0.51 0.02 0.02) = 0.000% HN SER 37 - HA THR 118 21.77 +/- 0.63 0.002% * 0.1177% (0.18 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.14 A, kept. Peak 3294 (8.20, 3.69, 67.42 ppm): 4 chemical-shift based assignments, quality = 0.508, support = 3.71, residual support = 34.7: O HN THR 118 - HA THR 118 2.82 +/- 0.03 99.540% * 98.1523% (0.51 3.71 34.73) = 99.999% kept HN GLN 116 - HA THR 118 6.98 +/- 0.16 0.441% * 0.2885% (0.28 0.02 0.02) = 0.001% HN PHE 60 - HA THR 118 11.78 +/- 0.39 0.019% * 0.7484% (0.72 0.02 0.02) = 0.000% HN GLU- 15 - HA THR 118 24.30 +/- 0.83 0.000% * 0.8108% (0.78 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 3295 (3.70, 3.88, 68.07 ppm): 7 chemical-shift based assignments, quality = 0.372, support = 2.97, residual support = 34.4: O T HA THR 118 - HB THR 118 2.88 +/- 0.03 97.231% * 73.6926% (0.38 10.00 3.00 34.73) = 99.030% kept HA ILE 119 - HB THR 118 5.24 +/- 0.09 2.712% * 25.8889% (0.53 1.00 5.01 38.11) = 0.970% HD3 PRO 58 - HB THR 118 11.52 +/- 0.61 0.026% * 0.0956% (0.49 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - HB THR 118 11.27 +/- 0.13 0.027% * 0.0303% (0.15 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB THR 118 18.37 +/- 0.42 0.001% * 0.1501% (0.76 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB THR 118 16.81 +/- 0.55 0.002% * 0.0546% (0.28 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB THR 118 22.96 +/- 0.75 0.000% * 0.0880% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.12 A, kept. Peak 3296 (1.11, 0.24, 20.84 ppm): 6 chemical-shift based assignments, quality = 0.508, support = 3.4, residual support = 6.87: QG1 VAL 107 - QG2 THR 118 1.69 +/- 0.05 99.557% * 96.4950% (0.51 3.40 6.87) = 99.997% kept HG13 ILE 119 - QG2 THR 118 4.25 +/- 0.28 0.438% * 0.6884% (0.62 0.02 38.11) = 0.003% HD3 LYS+ 112 - QG2 THR 118 9.18 +/- 0.62 0.004% * 0.9671% (0.87 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 THR 118 14.29 +/- 0.47 0.000% * 0.7277% (0.65 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 THR 118 15.39 +/- 1.07 0.000% * 0.8987% (0.80 0.02 0.02) = 0.000% QB ALA 20 - QG2 THR 118 13.51 +/- 0.39 0.000% * 0.2231% (0.20 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 3297 (1.88, 0.24, 20.84 ppm): 13 chemical-shift based assignments, quality = 0.253, support = 1.59, residual support = 4.77: T HB3 ASP- 105 - QG2 THR 118 3.36 +/- 0.18 91.893% * 81.3060% (0.25 10.00 1.59 4.80) = 98.405% kept QB LYS+ 106 - QG2 THR 118 5.15 +/- 0.20 7.416% * 16.3080% (0.51 1.00 1.57 2.84) = 1.593% kept HB ILE 56 - QG2 THR 118 8.95 +/- 0.40 0.280% * 0.3482% (0.85 1.00 0.02 0.02) = 0.001% HB3 PRO 58 - QG2 THR 118 10.59 +/- 0.53 0.104% * 0.2528% (0.62 1.00 0.02 0.02) = 0.000% HB ILE 103 - QG2 THR 118 9.72 +/- 0.28 0.160% * 0.0819% (0.20 1.00 0.02 0.02) = 0.000% HB2 MET 92 - QG2 THR 118 12.54 +/- 0.55 0.037% * 0.3193% (0.78 1.00 0.02 0.02) = 0.000% HB3 GLN 30 - QG2 THR 118 14.56 +/- 0.45 0.015% * 0.3552% (0.87 1.00 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 THR 118 15.39 +/- 0.35 0.010% * 0.3672% (0.89 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 THR 118 13.29 +/- 1.95 0.041% * 0.0728% (0.18 1.00 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 THR 118 15.01 +/- 0.64 0.013% * 0.1650% (0.40 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 THR 118 15.11 +/- 0.44 0.012% * 0.1381% (0.34 1.00 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 THR 118 15.00 +/- 0.92 0.013% * 0.0918% (0.22 1.00 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 THR 118 16.86 +/- 0.40 0.006% * 0.1936% (0.47 1.00 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.04 A, kept. Peak 3298 (2.25, 0.24, 20.84 ppm): 11 chemical-shift based assignments, quality = 0.609, support = 2.71, residual support = 16.2: T HB2 ASP- 105 - QG2 THR 118 3.08 +/- 0.30 48.337% * 66.8429% (0.51 10.00 1.59 4.80) = 65.915% kept HG12 ILE 119 - QG2 THR 118 3.05 +/- 0.29 51.459% * 32.4677% (0.80 1.00 4.87 38.11) = 34.085% kept HB2 ASP- 44 - QG2 THR 118 8.38 +/- 0.44 0.126% * 0.0558% (0.34 1.00 0.02 0.02) = 0.000% HB3 PHE 72 - QG2 THR 118 10.08 +/- 0.87 0.047% * 0.0723% (0.44 1.00 0.02 0.02) = 0.000% QG GLN 90 - QG2 THR 118 13.26 +/- 1.34 0.011% * 0.0841% (0.51 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QG2 THR 118 13.62 +/- 0.78 0.007% * 0.1372% (0.83 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 THR 118 14.22 +/- 0.51 0.005% * 0.0413% (0.25 1.00 0.02 0.02) = 0.000% QG GLU- 15 - QG2 THR 118 14.93 +/- 1.28 0.004% * 0.0413% (0.25 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 THR 118 18.90 +/- 0.59 0.001% * 0.1457% (0.88 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 THR 118 16.71 +/- 0.57 0.002% * 0.0507% (0.31 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QG2 THR 118 17.71 +/- 0.77 0.001% * 0.0611% (0.37 1.00 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 3299 (3.70, 0.24, 20.84 ppm): 7 chemical-shift based assignments, quality = 0.414, support = 4.36, residual support = 36.7: T HA ILE 119 - QG2 THR 118 2.98 +/- 0.10 48.622% * 58.2274% (0.47 10.00 4.84 38.11) = 57.069% kept O T HA THR 118 - QG2 THR 118 2.95 +/- 0.07 51.274% * 41.5367% (0.34 10.00 3.70 34.73) = 42.931% kept HD3 PRO 58 - QG2 THR 118 9.15 +/- 0.23 0.058% * 0.0539% (0.44 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - QG2 THR 118 10.03 +/- 0.14 0.034% * 0.0171% (0.14 1.00 0.02 0.02) = 0.000% HA VAL 75 - QG2 THR 118 13.90 +/- 0.40 0.005% * 0.0846% (0.69 1.00 0.02 0.02) = 0.000% HA ALA 84 - QG2 THR 118 13.10 +/- 0.49 0.007% * 0.0308% (0.25 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 THR 118 18.90 +/- 0.53 0.001% * 0.0496% (0.40 1.00 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 3300 (3.89, 0.24, 20.84 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.7, residual support = 34.7: O T HB THR 118 - QG2 THR 118 2.17 +/- 0.01 99.864% * 99.8099% (0.72 10.00 3.70 34.73) = 100.000% kept HA PHE 60 - QG2 THR 118 6.72 +/- 0.51 0.129% * 0.0218% (0.16 1.00 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 118 11.49 +/- 0.54 0.005% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 118 13.53 +/- 0.38 0.002% * 0.0347% (0.25 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 118 16.34 +/- 0.45 0.001% * 0.0512% (0.37 1.00 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 118 19.81 +/- 1.37 0.000% * 0.0311% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 3301 (6.83, 0.24, 20.84 ppm): 4 chemical-shift based assignments, quality = 0.894, support = 0.0199, residual support = 0.967: HD2 HIS 122 - QG2 THR 118 3.74 +/- 0.64 97.951% * 35.9169% (0.90 0.02 0.98) = 98.495% kept HE22 GLN 116 - QG2 THR 118 8.26 +/- 0.55 1.167% * 35.8372% (0.89 0.02 0.02) = 1.171% kept QD PHE 45 - QG2 THR 118 8.89 +/- 0.39 0.871% * 13.4800% (0.34 0.02 0.02) = 0.329% HE22 GLN 17 - QG2 THR 118 18.29 +/- 0.69 0.011% * 14.7659% (0.37 0.02 0.02) = 0.005% Distance limit 2.95 A violated in 9 structures by 0.79 A, eliminated. Peak unassigned. Peak 3302 (7.19, 0.24, 20.84 ppm): 4 chemical-shift based assignments, quality = 0.848, support = 0.02, residual support = 5.85: QD PHE 59 - QG2 THR 118 3.87 +/- 0.15 99.915% * 25.6201% (0.85 0.02 5.85) = 99.917% kept HE21 GLN 30 - QG2 THR 118 14.31 +/- 0.83 0.042% * 26.1376% (0.87 0.02 0.02) = 0.043% HD1 TRP 27 - QG2 THR 118 15.49 +/- 0.39 0.025% * 25.6201% (0.85 0.02 0.02) = 0.025% HH2 TRP 49 - QG2 THR 118 16.64 +/- 0.69 0.017% * 22.6222% (0.75 0.02 0.02) = 0.015% Distance limit 3.36 A violated in 10 structures by 0.51 A, eliminated. Peak unassigned. Peak 3303 (0.25, 3.69, 66.88 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 4.84, residual support = 38.1: T QG2 THR 118 - HA ILE 119 2.98 +/- 0.10 100.000% *100.0000% (0.57 10.00 4.84 38.11) = 100.000% kept Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 3304 (1.49, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 0.531, support = 0.0198, residual support = 20.5: HD2 LYS+ 121 - HA ILE 119 5.10 +/- 0.88 46.119% * 12.4912% (0.61 0.02 1.19) = 53.662% kept QB ALA 120 - HA ILE 119 5.00 +/- 0.02 46.552% * 9.2332% (0.45 0.02 49.31) = 40.038% kept HG LEU 115 - HA ILE 119 7.53 +/- 0.84 4.945% * 9.2332% (0.45 0.02 2.85) = 4.253% kept HB3 LEU 40 - HA ILE 119 10.06 +/- 0.85 0.768% * 14.1465% (0.69 0.02 0.02) = 1.012% kept QD LYS+ 66 - HA ILE 119 9.46 +/- 0.93 1.344% * 5.1353% (0.25 0.02 0.02) = 0.643% HG2 LYS+ 65 - HA ILE 119 12.63 +/- 0.57 0.192% * 14.1465% (0.69 0.02 0.02) = 0.253% HB2 LYS+ 74 - HA ILE 119 15.22 +/- 0.66 0.060% * 19.8751% (0.97 0.02 0.02) = 0.111% QG2 THR 26 - HA ILE 119 18.27 +/- 0.66 0.020% * 15.7389% (0.76 0.02 0.02) = 0.029% Distance limit 3.75 A violated in 10 structures by 0.60 A, eliminated. Peak unassigned. Peak 3305 (7.19, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.945, support = 0.02, residual support = 16.2: QD PHE 59 - HA ILE 119 4.76 +/- 0.18 99.922% * 25.6201% (0.95 0.02 16.18) = 99.923% kept HE21 GLN 30 - HA ILE 119 17.31 +/- 1.20 0.050% * 26.1376% (0.97 0.02 0.02) = 0.051% HD1 TRP 27 - HA ILE 119 20.39 +/- 0.54 0.017% * 25.6201% (0.95 0.02 0.02) = 0.017% HH2 TRP 49 - HA ILE 119 21.98 +/- 0.88 0.011% * 22.6222% (0.84 0.02 0.02) = 0.010% Distance limit 3.18 A violated in 20 structures by 1.58 A, eliminated. Peak unassigned. Peak 3306 (7.92, 3.69, 66.88 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 8.22, residual support = 248.3: O HN ILE 119 - HA ILE 119 2.81 +/- 0.03 99.996% * 99.3905% (0.98 8.22 248.34) = 100.000% kept HN CYS 21 - HA ILE 119 18.00 +/- 0.55 0.001% * 0.2060% (0.84 0.02 0.02) = 0.000% HN ILE 89 - HA ILE 119 18.18 +/- 0.59 0.001% * 0.2060% (0.84 0.02 0.02) = 0.000% HN SER 37 - HA ILE 119 19.76 +/- 0.64 0.001% * 0.1595% (0.65 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 119 20.11 +/- 0.61 0.001% * 0.0381% (0.15 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 3307 (7.45, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.274, support = 4.6, residual support = 41.5: O HN ALA 120 - HA ILE 119 3.61 +/- 0.02 88.306% * 39.8785% (0.18 5.16 49.31) = 84.127% kept HN LEU 123 - HA ILE 119 5.18 +/- 0.41 11.378% * 58.3724% (0.80 1.65 0.26) = 15.866% kept HN ALA 124 - HA ILE 119 9.30 +/- 0.35 0.311% * 0.8658% (0.98 0.02 0.02) = 0.006% HE21 GLN 17 - HA ILE 119 18.94 +/- 0.83 0.004% * 0.8833% (1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 3308 (4.02, 2.03, 38.31 ppm): 9 chemical-shift based assignments, quality = 0.837, support = 2.46, residual support = 13.9: HA GLN 116 - HB ILE 119 2.35 +/- 0.46 99.985% * 96.4738% (0.84 2.46 13.90) = 100.000% kept HA VAL 70 - HB ILE 119 13.55 +/- 0.81 0.007% * 0.7838% (0.84 0.02 0.02) = 0.000% HA VAL 18 - HB ILE 119 14.58 +/- 0.52 0.004% * 0.4273% (0.46 0.02 0.02) = 0.000% HA1 GLY 16 - HB ILE 119 16.39 +/- 0.87 0.002% * 0.2507% (0.27 0.02 0.02) = 0.000% HB2 SER 37 - HB ILE 119 21.56 +/- 0.92 0.000% * 0.5254% (0.56 0.02 0.02) = 0.000% HA LYS+ 33 - HB ILE 119 23.61 +/- 0.76 0.000% * 0.5898% (0.63 0.02 0.02) = 0.000% HA GLU- 29 - HB ILE 119 25.38 +/- 0.68 0.000% * 0.4598% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HB ILE 119 26.24 +/- 0.93 0.000% * 0.3641% (0.39 0.02 0.02) = 0.000% HA SER 48 - HB ILE 119 22.15 +/- 0.58 0.000% * 0.1253% (0.13 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 3309 (7.44, 2.03, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.521, support = 5.05, residual support = 48.8: HN ALA 120 - HB ILE 119 3.07 +/- 0.14 79.287% * 93.1686% (0.53 5.11 49.31) = 98.507% kept HE21 GLN 116 - HB ILE 119 4.21 +/- 0.90 19.849% * 5.6335% (0.22 0.75 13.90) = 1.491% kept HN LEU 123 - HB ILE 119 6.80 +/- 0.37 0.702% * 0.1854% (0.27 0.02 0.26) = 0.002% HN ALA 124 - HB ILE 119 10.60 +/- 0.33 0.047% * 0.4810% (0.69 0.02 0.02) = 0.000% HN ALA 57 - HB ILE 119 9.91 +/- 1.21 0.114% * 0.1189% (0.17 0.02 0.02) = 0.000% HE21 GLN 17 - HB ILE 119 19.60 +/- 0.78 0.001% * 0.4126% (0.60 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 3310 (7.92, 2.03, 38.31 ppm): 5 chemical-shift based assignments, quality = 0.85, support = 7.54, residual support = 248.3: O HN ILE 119 - HB ILE 119 2.02 +/- 0.04 100.000% * 99.3359% (0.85 7.54 248.34) = 100.000% kept HN CYS 21 - HB ILE 119 18.87 +/- 0.70 0.000% * 0.2244% (0.72 0.02 0.02) = 0.000% HN ILE 89 - HB ILE 119 18.77 +/- 0.57 0.000% * 0.2244% (0.72 0.02 0.02) = 0.000% HN SER 37 - HB ILE 119 22.40 +/- 0.69 0.000% * 0.1738% (0.56 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 119 22.45 +/- 0.67 0.000% * 0.0415% (0.13 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 3311 (3.97, 0.96, 17.56 ppm): 12 chemical-shift based assignments, quality = 0.566, support = 3.84, residual support = 49.3: HA ALA 120 - QG2 ILE 119 2.96 +/- 0.09 98.766% * 94.8989% (0.57 3.84 49.31) = 99.997% kept HA LYS+ 121 - QG2 ILE 119 6.25 +/- 0.14 1.115% * 0.1726% (0.20 0.02 1.19) = 0.002% HA LYS+ 65 - QG2 ILE 119 9.78 +/- 0.43 0.081% * 0.8252% (0.95 0.02 0.02) = 0.001% HA2 GLY 16 - QG2 ILE 119 13.57 +/- 0.72 0.012% * 0.7824% (0.90 0.02 0.02) = 0.000% HB THR 94 - QG2 ILE 119 13.14 +/- 0.47 0.014% * 0.2175% (0.25 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 ILE 119 16.06 +/- 0.56 0.004% * 0.6667% (0.76 0.02 0.02) = 0.000% QB SER 85 - QG2 ILE 119 19.60 +/- 0.54 0.001% * 0.7824% (0.90 0.02 0.02) = 0.000% HA ALA 88 - QG2 ILE 119 19.42 +/- 0.57 0.001% * 0.4590% (0.53 0.02 0.02) = 0.000% HA GLN 32 - QG2 ILE 119 20.24 +/- 0.81 0.001% * 0.4939% (0.57 0.02 0.02) = 0.000% QB SER 48 - QG2 ILE 119 18.77 +/- 0.43 0.002% * 0.2976% (0.34 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 ILE 119 17.19 +/- 0.62 0.003% * 0.1346% (0.15 0.02 0.02) = 0.000% HA SER 48 - QG2 ILE 119 19.47 +/- 0.55 0.001% * 0.2693% (0.31 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 3312 (7.44, 0.96, 17.56 ppm): 6 chemical-shift based assignments, quality = 0.606, support = 5.76, residual support = 49.3: HN ALA 120 - QG2 ILE 119 2.39 +/- 0.35 63.762% * 98.7325% (0.61 5.76 49.31) = 99.917% kept HE21 GLN 116 - QG2 ILE 119 2.99 +/- 1.03 33.597% * 0.1409% (0.25 0.02 13.90) = 0.075% HN LEU 123 - QG2 ILE 119 4.55 +/- 0.39 2.438% * 0.1744% (0.31 0.02 0.26) = 0.007% HN ALA 124 - QG2 ILE 119 7.20 +/- 0.32 0.126% * 0.4524% (0.80 0.02 0.02) = 0.001% HN ALA 57 - QG2 ILE 119 8.97 +/- 0.92 0.076% * 0.1118% (0.20 0.02 0.02) = 0.000% HE21 GLN 17 - QG2 ILE 119 15.58 +/- 0.65 0.001% * 0.3881% (0.69 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 A, kept. Peak 3313 (7.91, 0.96, 17.56 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.88, residual support = 248.3: HN ILE 119 - QG2 ILE 119 3.30 +/- 0.15 99.983% * 99.2747% (0.80 7.88 248.34) = 100.000% kept HN ILE 89 - QG2 ILE 119 17.30 +/- 0.49 0.005% * 0.3038% (0.97 0.02 0.02) = 0.000% HN SER 37 - QG2 ILE 119 18.32 +/- 0.87 0.004% * 0.3141% (1.00 0.02 0.02) = 0.000% HN CYS 21 - QG2 ILE 119 16.21 +/- 0.81 0.008% * 0.1074% (0.34 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 3314 (0.60, 2.26, 30.83 ppm): 7 chemical-shift based assignments, quality = 0.621, support = 1.73, residual support = 4.17: QD1 LEU 63 - HG12 ILE 119 2.40 +/- 0.74 82.737% * 49.5844% (0.57 1.85 4.43) = 83.479% kept QD2 LEU 115 - HG12 ILE 119 3.92 +/- 1.08 17.192% * 47.2216% (0.90 1.11 2.85) = 16.520% kept QD1 LEU 104 - HG12 ILE 119 9.76 +/- 0.42 0.041% * 0.9479% (1.00 0.02 0.02) = 0.001% QD1 LEU 73 - HG12 ILE 119 12.79 +/- 0.82 0.013% * 0.5366% (0.57 0.02 0.02) = 0.000% QG2 ILE 89 - HG12 ILE 119 12.20 +/- 0.48 0.013% * 0.1462% (0.15 0.02 0.02) = 0.000% QG1 VAL 83 - HG12 ILE 119 16.61 +/- 0.91 0.002% * 0.6883% (0.73 0.02 0.02) = 0.000% QD2 LEU 80 - HG12 ILE 119 17.07 +/- 0.84 0.002% * 0.8750% (0.92 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 A, kept. Peak 3315 (0.60, 1.12, 30.83 ppm): 7 chemical-shift based assignments, quality = 0.587, support = 1.82, residual support = 4.33: QD1 LEU 63 - HG13 ILE 119 2.31 +/- 0.59 94.958% * 42.4281% (0.57 1.84 4.43) = 93.642% kept QD2 LEU 115 - HG13 ILE 119 4.73 +/- 0.98 4.989% * 54.8233% (0.90 1.50 2.85) = 6.357% kept QD1 LEU 104 - HG13 ILE 119 9.82 +/- 0.43 0.032% * 0.8157% (1.00 0.02 0.02) = 0.001% QD1 LEU 73 - HG13 ILE 119 12.78 +/- 0.93 0.011% * 0.4618% (0.57 0.02 0.02) = 0.000% QG1 VAL 83 - HG13 ILE 119 17.18 +/- 1.01 0.002% * 0.5923% (0.73 0.02 0.02) = 0.000% QD2 LEU 80 - HG13 ILE 119 17.52 +/- 0.98 0.001% * 0.7530% (0.92 0.02 0.02) = 0.000% QG2 ILE 89 - HG13 ILE 119 13.23 +/- 0.62 0.007% * 0.1259% (0.15 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 3316 (0.17, 1.12, 30.83 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.02, residual support = 0.02: QG2 VAL 70 - HG13 ILE 119 6.75 +/- 0.71 100.000% *100.0000% (0.69 0.02 0.02) = 100.000% kept Distance limit 3.52 A violated in 20 structures by 3.24 A, eliminated. Peak unassigned. Peak 3317 (7.19, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.47, residual support = 16.2: QD PHE 59 - HG13 ILE 119 3.90 +/- 0.18 99.967% * 97.7067% (0.95 2.47 16.18) = 100.000% kept HE21 GLN 30 - HG13 ILE 119 16.43 +/- 1.40 0.023% * 0.8059% (0.97 0.02 0.02) = 0.000% HD1 TRP 27 - HG13 ILE 119 20.13 +/- 0.88 0.006% * 0.7899% (0.95 0.02 0.02) = 0.000% HH2 TRP 49 - HG13 ILE 119 21.01 +/- 0.99 0.004% * 0.6975% (0.84 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 1 structures by 0.33 A, kept. Peak 3318 (7.91, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.96, residual support = 248.3: HN ILE 119 - HG13 ILE 119 4.21 +/- 0.14 99.949% * 99.1796% (0.80 6.96 248.34) = 100.000% kept HN ILE 89 - HG13 ILE 119 18.42 +/- 0.72 0.015% * 0.3436% (0.97 0.02 0.02) = 0.000% HN CYS 21 - HG13 ILE 119 16.69 +/- 0.83 0.027% * 0.1215% (0.34 0.02 0.02) = 0.000% HN SER 37 - HG13 ILE 119 19.94 +/- 0.79 0.009% * 0.3553% (1.00 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.23 A, kept. Peak 3319 (7.20, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.96, residual support = 16.2: QD PHE 59 - HG12 ILE 119 2.83 +/- 0.48 99.992% * 98.6959% (0.84 2.96 16.18) = 100.000% kept HE21 GLN 30 - HG12 ILE 119 16.63 +/- 1.24 0.005% * 0.3893% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HG12 ILE 119 19.62 +/- 0.64 0.002% * 0.6680% (0.84 0.02 0.02) = 0.000% HH2 TRP 49 - HG12 ILE 119 19.85 +/- 1.06 0.001% * 0.2468% (0.31 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.06 A, kept. Peak 3320 (7.91, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.61, residual support = 248.3: HN ILE 119 - HG12 ILE 119 3.28 +/- 0.23 99.987% * 99.2494% (0.80 7.61 248.34) = 100.000% kept HN ILE 89 - HG12 ILE 119 17.15 +/- 0.58 0.005% * 0.3144% (0.97 0.02 0.02) = 0.000% HN CYS 21 - HG12 ILE 119 16.60 +/- 0.61 0.006% * 0.1111% (0.34 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 119 20.49 +/- 0.82 0.002% * 0.3250% (1.00 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.03 A, kept. Peak 3321 (0.17, 1.02, 16.06 ppm): 1 chemical-shift based assignment, quality = 0.663, support = 0.02, residual support = 0.02: QG2 VAL 70 - QD1 ILE 119 7.00 +/- 0.56 100.000% *100.0000% (0.66 0.02 0.02) = 100.000% kept Distance limit 3.00 A violated in 20 structures by 4.01 A, eliminated. Peak unassigned. Peak 3322 (0.61, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.239, support = 2.13, residual support = 3.85: T QD1 LEU 63 - QD1 ILE 119 2.43 +/- 0.56 42.660% * 66.4303% (0.15 10.00 1.75 4.43) = 63.489% kept QD2 LEU 115 - QD1 ILE 119 2.33 +/- 0.80 57.326% * 28.4289% (0.40 1.00 2.80 2.85) = 36.510% kept T QD1 LEU 104 - QD1 ILE 119 9.71 +/- 0.36 0.007% * 3.3875% (0.66 10.00 0.02 0.02) = 0.000% T QD1 LEU 73 - QD1 ILE 119 11.21 +/- 0.82 0.003% * 0.7609% (0.15 10.00 0.02 0.02) = 0.000% QG2 ILE 89 - QD1 ILE 119 10.69 +/- 0.62 0.003% * 0.2792% (0.55 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 ILE 119 14.61 +/- 0.99 0.001% * 0.4921% (0.96 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 ILE 119 14.67 +/- 0.78 0.001% * 0.2211% (0.43 1.00 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 A, kept. Peak 3323 (4.03, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.508, support = 3.93, residual support = 13.9: T HA GLN 116 - QD1 ILE 119 3.00 +/- 0.49 99.730% * 99.4587% (0.51 10.00 3.93 13.90) = 100.000% kept HA VAL 70 - QD1 ILE 119 10.75 +/- 0.67 0.093% * 0.0995% (0.51 1.00 0.02 0.02) = 0.000% HA1 GLY 16 - QD1 ILE 119 12.06 +/- 0.70 0.037% * 0.1514% (0.77 1.00 0.02 0.02) = 0.000% HA VAL 18 - QD1 ILE 119 10.17 +/- 0.46 0.129% * 0.0256% (0.13 1.00 0.02 0.02) = 0.000% HB2 SER 37 - QD1 ILE 119 17.45 +/- 0.81 0.005% * 0.1886% (0.96 1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QD1 ILE 119 18.93 +/- 0.78 0.003% * 0.0471% (0.24 1.00 0.02 0.02) = 0.000% HA GLU- 29 - QD1 ILE 119 20.16 +/- 0.79 0.002% * 0.0292% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 3 structures by 0.13 A, kept. Peak 3324 (6.72, 1.02, 16.06 ppm): 2 chemical-shift based assignments, quality = 0.812, support = 0.02, residual support = 0.02: T HZ PHE 72 - QD1 ILE 119 6.74 +/- 0.84 48.152% * 81.6578% (0.96 10.00 0.02 0.02) = 80.524% kept T QD PHE 72 - QD1 ILE 119 6.57 +/- 0.54 51.848% * 18.3422% (0.21 10.00 0.02 0.02) = 19.476% kept Distance limit 3.22 A violated in 20 structures by 2.59 A, eliminated. Peak unassigned. Peak 3325 (7.00, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.497, support = 0.0199, residual support = 0.0199: QD PHE 95 - QD1 ILE 119 4.41 +/- 0.73 79.388% * 23.3518% (0.47 0.02 0.02) = 75.476% kept QE PHE 72 - QD1 ILE 119 5.75 +/- 0.51 20.471% * 29.0981% (0.59 0.02 0.02) = 24.252% kept HN ALA 47 - QD1 ILE 119 12.91 +/- 0.53 0.141% * 47.5501% (0.96 0.02 0.02) = 0.272% Distance limit 3.27 A violated in 18 structures by 1.02 A, eliminated. Peak unassigned. Peak 3326 (7.23, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.814, support = 1.15, residual support = 9.1: HN HIS 122 - QD1 ILE 119 6.45 +/- 0.24 5.326% * 97.7820% (0.87 1.27 8.35) = 90.341% kept HN PHE 59 - QD1 ILE 119 3.95 +/- 0.18 94.640% * 0.5878% (0.33 0.02 16.18) = 9.650% kept HH2 TRP 87 - QD1 ILE 119 15.30 +/- 0.92 0.033% * 1.6301% (0.91 0.02 0.02) = 0.009% Distance limit 3.41 A violated in 3 structures by 0.50 A, kept. Peak 3327 (7.92, 1.02, 16.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.96, residual support = 248.3: HN ILE 119 - QD1 ILE 119 3.77 +/- 0.31 99.919% * 99.2803% (0.95 6.96 248.34) = 100.000% kept HN CYS 21 - QD1 ILE 119 13.93 +/- 0.76 0.041% * 0.2432% (0.81 0.02 0.02) = 0.000% HN ILE 89 - QD1 ILE 119 15.28 +/- 0.69 0.023% * 0.2432% (0.81 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 119 18.25 +/- 0.70 0.008% * 0.1884% (0.62 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 119 17.89 +/- 0.74 0.009% * 0.0449% (0.15 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.29 A, kept. Peak 3328 (0.88, 3.95, 55.35 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 5.32, residual support = 27.3: T QD1 LEU 123 - HA ALA 120 2.46 +/- 0.55 99.696% * 99.1996% (0.45 10.00 5.32 27.26) = 99.999% kept HB3 LEU 63 - HA ALA 120 8.75 +/- 0.94 0.128% * 0.2169% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 70 - HA ALA 120 8.72 +/- 0.99 0.148% * 0.1520% (0.69 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA ALA 120 14.46 +/- 0.92 0.004% * 0.1772% (0.80 1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA ALA 120 11.29 +/- 0.57 0.019% * 0.0388% (0.18 1.00 0.02 0.02) = 0.000% QG1 VAL 108 - HA ALA 120 15.52 +/- 0.15 0.003% * 0.1164% (0.53 1.00 0.02 0.02) = 0.000% QD1 LEU 71 - HA ALA 120 15.45 +/- 0.82 0.003% * 0.0992% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 3329 (7.45, 3.95, 55.35 ppm): 4 chemical-shift based assignments, quality = 0.676, support = 4.07, residual support = 24.2: HN LEU 123 - HA ALA 120 2.95 +/- 0.21 42.732% * 83.3960% (0.80 4.19 27.26) = 80.086% kept O HN ALA 120 - HA ALA 120 2.80 +/- 0.05 56.720% * 15.6186% (0.18 3.58 11.65) = 19.908% kept HN ALA 124 - HA ALA 120 6.07 +/- 0.19 0.548% * 0.4878% (0.98 0.02 0.02) = 0.006% HE21 GLN 17 - HA ALA 120 21.18 +/- 0.85 0.000% * 0.4977% (1.00 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 3331 (7.49, 3.94, 58.66 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 6.4, residual support = 319.6: O HN LYS+ 121 - HA LYS+ 121 2.76 +/- 0.02 99.997% * 99.2845% (0.45 6.40 319.58) = 100.000% kept HZ2 TRP 49 - HA LYS+ 121 26.09 +/- 1.00 0.000% * 0.6549% (0.95 0.02 0.02) = 0.000% HN LYS+ 121 - HA LYS+ 65 15.76 +/- 0.52 0.003% * 0.0195% (0.03 0.02 0.02) = 0.000% HZ2 TRP 49 - HA LYS+ 65 24.88 +/- 0.85 0.000% * 0.0411% (0.06 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 3332 (3.69, 1.66, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.874, support = 2.89, residual support = 7.9: HA THR 118 - HB2 LYS+ 121 2.31 +/- 0.58 94.120% * 45.4503% (0.87 2.88 8.40) = 93.137% kept HA ILE 119 - HB2 LYS+ 121 4.55 +/- 0.25 5.878% * 53.6272% (0.97 3.05 1.19) = 6.863% kept HA2 GLY 109 - HB2 LYS+ 121 16.20 +/- 0.33 0.001% * 0.2063% (0.57 0.02 0.02) = 0.000% HA ALA 84 - HB2 LYS+ 121 20.01 +/- 0.59 0.000% * 0.2785% (0.76 0.02 0.02) = 0.000% HA VAL 75 - HB2 LYS+ 121 20.99 +/- 0.46 0.000% * 0.1013% (0.28 0.02 0.02) = 0.000% HB2 TRP 49 - HB2 LYS+ 121 27.34 +/- 0.64 0.000% * 0.3364% (0.92 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 3333 (3.69, 1.52, 32.89 ppm): 6 chemical-shift based assignments, quality = 0.719, support = 2.02, residual support = 8.33: T HA THR 118 - HB3 LYS+ 121 3.43 +/- 0.31 95.292% * 86.0151% (0.72 10.00 2.04 8.40) = 99.219% kept HA ILE 119 - HB3 LYS+ 121 5.82 +/- 0.35 4.697% * 13.7338% (0.81 1.00 2.87 1.19) = 0.781% HA2 GLY 109 - HB3 LYS+ 121 17.19 +/- 0.33 0.006% * 0.0561% (0.47 1.00 0.02 0.02) = 0.000% HA ALA 84 - HB3 LYS+ 121 20.65 +/- 0.96 0.002% * 0.0758% (0.64 1.00 0.02 0.02) = 0.000% HA VAL 75 - HB3 LYS+ 121 21.85 +/- 0.86 0.002% * 0.0276% (0.23 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - HB3 LYS+ 121 28.55 +/- 0.65 0.000% * 0.0915% (0.77 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.06 A, kept. Peak 3334 (7.51, 1.52, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 6.41, residual support = 319.6: O HN LYS+ 121 - HB3 LYS+ 121 3.11 +/- 0.22 100.000% * 99.8697% (0.75 6.41 319.58) = 100.000% kept HZ2 TRP 49 - HB3 LYS+ 121 24.63 +/- 0.96 0.000% * 0.1303% (0.31 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.06 A, kept. Peak 3335 (7.23, 1.52, 32.89 ppm): 3 chemical-shift based assignments, quality = 0.749, support = 6.36, residual support = 52.3: HN HIS 122 - HB3 LYS+ 121 3.77 +/- 0.39 99.946% * 99.5507% (0.75 6.36 52.30) = 100.000% kept HN PHE 59 - HB3 LYS+ 121 14.14 +/- 0.31 0.041% * 0.1191% (0.28 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 LYS+ 121 16.99 +/- 1.20 0.013% * 0.3302% (0.79 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.22 A, kept. Peak 3336 (7.21, 1.66, 32.89 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 7.61, residual support = 52.3: HN HIS 122 - HB2 LYS+ 121 3.19 +/- 0.30 99.558% * 99.2587% (0.41 7.61 52.30) = 99.999% kept QD PHE 59 - HB2 LYS+ 121 8.04 +/- 0.24 0.436% * 0.2163% (0.34 0.02 0.02) = 0.001% HH2 TRP 87 - HB2 LYS+ 121 16.89 +/- 0.74 0.005% * 0.3087% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 121 22.01 +/- 0.55 0.001% * 0.2163% (0.34 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 3337 (7.50, 1.66, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 6.81, residual support = 319.6: O HN LYS+ 121 - HB2 LYS+ 121 2.07 +/- 0.08 100.000% * 99.7250% (0.92 6.81 319.58) = 100.000% kept HZ2 TRP 49 - HB2 LYS+ 121 23.48 +/- 0.97 0.000% * 0.2750% (0.87 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 0 structures by 0.00 A, kept. Peak 3340 (0.94, 3.45, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.356, support = 0.734, residual support = 1.28: QD2 LEU 67 - HB2 HIS 122 5.32 +/- 2.98 42.090% * 28.6148% (0.41 0.75 0.84) = 62.065% kept QD1 LEU 40 - HB2 HIS 122 3.87 +/- 1.08 55.271% * 10.5719% (0.20 0.58 0.36) = 30.111% kept QG2 ILE 119 - HB2 HIS 122 6.01 +/- 0.58 2.542% * 59.7173% (0.53 1.22 8.35) = 7.821% kept QD2 LEU 71 - HB2 HIS 122 10.83 +/- 0.65 0.068% * 0.4628% (0.25 0.02 0.02) = 0.002% QD1 ILE 103 - HB2 HIS 122 12.52 +/- 1.08 0.030% * 0.6331% (0.34 0.02 0.02) = 0.001% Distance limit 3.43 A violated in 0 structures by 0.03 A, kept. Peak 3341 (0.61, 3.45, 31.73 ppm): 7 chemical-shift based assignments, quality = 0.585, support = 0.0199, residual support = 0.0199: QD1 LEU 104 - HB2 HIS 122 5.84 +/- 0.93 49.353% * 20.0916% (0.69 0.02 0.02) = 80.007% kept QD1 LEU 63 - HB2 HIS 122 5.87 +/- 0.44 47.900% * 4.5130% (0.15 0.02 0.02) = 17.442% kept QD2 LEU 115 - HB2 HIS 122 10.02 +/- 0.88 2.159% * 12.0248% (0.41 0.02 0.02) = 2.095% kept QG2 ILE 89 - HB2 HIS 122 15.94 +/- 0.62 0.106% * 16.5597% (0.57 0.02 0.02) = 0.142% QD1 LEU 73 - HB2 HIS 122 12.98 +/- 0.79 0.387% * 4.5130% (0.15 0.02 0.02) = 0.141% QG1 VAL 83 - HB2 HIS 122 17.93 +/- 0.93 0.056% * 29.1845% (1.00 0.02 0.02) = 0.132% QD2 LEU 80 - HB2 HIS 122 18.95 +/- 1.17 0.039% * 13.1134% (0.45 0.02 0.02) = 0.042% Distance limit 3.97 A violated in 16 structures by 1.06 A, eliminated. Peak unassigned. Peak 3342 (6.83, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.49, residual support = 68.9: O HD2 HIS 122 - HB2 HIS 122 3.91 +/- 0.04 99.775% * 98.9868% (1.00 3.49 68.85) = 99.999% kept HE22 GLN 116 - HB2 HIS 122 11.55 +/- 1.23 0.187% * 0.5666% (1.00 0.02 0.02) = 0.001% QD PHE 45 - HB2 HIS 122 15.05 +/- 0.65 0.032% * 0.2131% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 HIS 122 19.97 +/- 1.26 0.006% * 0.2335% (0.41 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 3343 (7.21, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 5.28, residual support = 68.9: O HN HIS 122 - HB2 HIS 122 3.55 +/- 0.10 99.643% * 98.9348% (0.41 5.28 68.85) = 99.999% kept QD PHE 59 - HB2 HIS 122 9.20 +/- 0.44 0.342% * 0.3108% (0.34 0.02 0.02) = 0.001% HH2 TRP 87 - HB2 HIS 122 16.32 +/- 1.31 0.012% * 0.4435% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 HIS 122 20.50 +/- 1.00 0.003% * 0.3108% (0.34 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 3344 (6.83, 2.76, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 68.9: O HD2 HIS 122 - HB3 HIS 122 2.85 +/- 0.11 99.928% * 99.1095% (1.00 3.97 68.85) = 100.000% kept HE22 GLN 116 - HB3 HIS 122 10.33 +/- 1.40 0.065% * 0.4980% (1.00 0.02 0.02) = 0.000% QD PHE 45 - HB3 HIS 122 14.36 +/- 0.65 0.007% * 0.1873% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 HIS 122 20.22 +/- 1.29 0.001% * 0.2052% (0.41 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.00 A, kept. Peak 3345 (7.23, 2.76, 31.73 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 6.08, residual support = 68.9: O HN HIS 122 - HB3 HIS 122 2.44 +/- 0.22 99.990% * 99.5298% (0.90 6.08 68.85) = 100.000% kept HN PHE 59 - HB3 HIS 122 11.97 +/- 0.86 0.008% * 0.1246% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 HIS 122 16.25 +/- 1.48 0.002% * 0.3456% (0.95 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 3346 (0.94, 2.76, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.264, support = 0.636, residual support = 1.31: T QD1 LEU 40 - HB3 HIS 122 4.42 +/- 1.10 46.405% * 62.3708% (0.20 10.00 0.60 0.36) = 75.084% kept QD2 LEU 67 - HB3 HIS 122 6.04 +/- 2.98 32.980% * 16.2331% (0.41 1.00 0.75 0.84) = 13.888% kept QG2 ILE 119 - HB3 HIS 122 4.93 +/- 0.86 20.460% * 20.7743% (0.53 1.00 0.75 8.35) = 11.026% kept QD1 ILE 103 - HB3 HIS 122 12.17 +/- 1.23 0.070% * 0.3592% (0.34 1.00 0.02 0.02) = 0.001% QD2 LEU 71 - HB3 HIS 122 11.48 +/- 0.60 0.085% * 0.2626% (0.25 1.00 0.02 0.02) = 0.001% Distance limit 3.50 A violated in 0 structures by 0.07 A, kept. Peak 3347 (3.95, 1.85, 26.16 ppm): 10 chemical-shift based assignments, quality = 0.681, support = 3.16, residual support = 27.3: HA ALA 120 - HG LEU 123 2.61 +/- 0.93 99.042% * 94.9103% (0.68 1.00 3.16 27.26) = 99.996% kept HA LYS+ 121 - HG LEU 123 6.76 +/- 0.53 0.765% * 0.4168% (0.47 1.00 0.02 2.36) = 0.003% HA LYS+ 65 - HG LEU 123 11.97 +/- 0.87 0.078% * 0.5068% (0.57 1.00 0.02 0.02) = 0.000% QB SER 117 - HG LEU 123 9.28 +/- 0.89 0.099% * 0.2070% (0.23 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HG LEU 123 16.03 +/- 1.01 0.012% * 0.5441% (0.62 1.00 0.02 0.02) = 0.000% T HD2 PRO 52 - HG LEU 123 23.25 +/- 0.96 0.001% * 1.5129% (0.17 10.00 0.02 0.02) = 0.000% HB THR 94 - HG LEU 123 19.13 +/- 0.85 0.002% * 0.4637% (0.52 1.00 0.02 0.02) = 0.000% QB SER 48 - HG LEU 123 25.72 +/- 0.66 0.000% * 0.5263% (0.60 1.00 0.02 0.02) = 0.000% QB SER 85 - HG LEU 123 26.03 +/- 0.86 0.000% * 0.5441% (0.62 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HG LEU 123 24.55 +/- 1.03 0.001% * 0.3680% (0.42 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.02 A, kept. Peak 3348 (7.48, 1.85, 26.16 ppm): 3 chemical-shift based assignments, quality = 0.361, support = 5.52, residual support = 199.7: HN LEU 123 - HG LEU 123 3.51 +/- 0.16 99.996% * 99.5303% (0.36 5.52 199.71) = 100.000% kept HE21 GLN 17 - HG LEU 123 19.53 +/- 1.03 0.004% * 0.1358% (0.14 0.02 0.02) = 0.000% HZ2 TRP 49 - HG LEU 123 25.54 +/- 1.28 0.001% * 0.3339% (0.33 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.02 A, kept. Peak 3349 (3.95, 1.63, 43.16 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.16, residual support = 27.3: HA ALA 120 - HB3 LEU 123 3.30 +/- 0.55 97.671% * 96.2205% (0.99 3.16 27.26) = 99.990% kept HA LYS+ 121 - HB3 LEU 123 6.36 +/- 0.55 2.136% * 0.4225% (0.69 0.02 2.36) = 0.010% QB SER 117 - HB3 LEU 123 9.87 +/- 0.66 0.155% * 0.2098% (0.34 0.02 0.02) = 0.000% HA LYS+ 65 - HB3 LEU 123 13.50 +/- 0.81 0.029% * 0.5138% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LEU 123 17.27 +/- 1.07 0.007% * 0.5517% (0.90 0.02 0.02) = 0.000% HB THR 94 - HB3 LEU 123 20.91 +/- 0.97 0.002% * 0.4701% (0.76 0.02 0.02) = 0.000% QB SER 85 - HB3 LEU 123 27.44 +/- 0.93 0.000% * 0.5517% (0.90 0.02 0.02) = 0.000% QB SER 48 - HB3 LEU 123 27.60 +/- 0.82 0.000% * 0.5336% (0.87 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LEU 123 26.58 +/- 0.86 0.000% * 0.3731% (0.61 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 LEU 123 25.28 +/- 0.93 0.001% * 0.1534% (0.25 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.01 A, kept. Peak 3350 (7.46, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.797, support = 5.08, residual support = 118.1: O HN LEU 123 - HB3 LEU 123 3.31 +/- 0.54 37.515% * 67.7073% (0.98 5.52 199.71) = 55.861% kept HN ALA 124 - HB3 LEU 123 3.19 +/- 0.52 62.485% * 32.1206% (0.57 4.53 14.83) = 44.139% kept HE21 GLN 17 - HB3 LEU 123 21.09 +/- 1.32 0.001% * 0.1721% (0.69 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 3351 (3.95, 1.68, 43.16 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.16, residual support = 27.3: HA ALA 120 - HB2 LEU 123 2.26 +/- 0.64 99.082% * 88.7423% (0.99 1.00 3.16 27.26) = 99.962% kept T HA LYS+ 121 - HB2 LEU 123 5.28 +/- 0.67 0.840% * 3.8969% (0.69 10.00 0.02 2.36) = 0.037% T HA LYS+ 65 - HB2 LEU 123 13.80 +/- 0.88 0.018% * 4.7385% (0.84 10.00 0.02 0.02) = 0.001% QB SER 117 - HB2 LEU 123 8.87 +/- 0.50 0.055% * 0.1935% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 123 17.63 +/- 1.11 0.004% * 0.5088% (0.90 1.00 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 123 19.97 +/- 0.68 0.001% * 0.4336% (0.76 1.00 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 123 26.59 +/- 0.77 0.000% * 0.5088% (0.90 1.00 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 123 27.02 +/- 0.49 0.000% * 0.4921% (0.87 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 123 25.99 +/- 0.67 0.000% * 0.3441% (0.61 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 LEU 123 24.57 +/- 0.71 0.000% * 0.1415% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 3352 (7.46, 1.68, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.961, support = 5.79, residual support = 191.1: O HN LEU 123 - HB2 LEU 123 2.45 +/- 0.39 90.282% * 68.6924% (0.98 5.85 199.71) = 95.347% kept HN ALA 124 - HB2 LEU 123 4.02 +/- 0.28 9.718% * 31.1429% (0.57 4.59 14.83) = 4.653% kept HE21 GLN 17 - HB2 LEU 123 21.28 +/- 1.32 0.000% * 0.1647% (0.69 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 3353 (3.97, 0.86, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.566, support = 5.32, residual support = 27.3: T HA ALA 120 - QD1 LEU 123 2.46 +/- 0.55 98.112% * 98.4994% (0.57 10.00 5.32 27.26) = 99.999% kept HA LYS+ 121 - QD1 LEU 123 5.33 +/- 0.27 1.791% * 0.0344% (0.20 1.00 0.02 2.36) = 0.001% HA LYS+ 65 - QD1 LEU 123 9.37 +/- 0.83 0.076% * 0.1646% (0.95 1.00 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 123 12.60 +/- 0.96 0.013% * 0.1560% (0.90 1.00 0.02 0.02) = 0.000% T HA SER 48 - QD1 LEU 123 21.77 +/- 0.84 0.000% * 0.5370% (0.31 10.00 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 123 15.24 +/- 0.70 0.003% * 0.0434% (0.25 1.00 0.02 0.02) = 0.000% HD2 PRO 52 - QD1 LEU 123 18.96 +/- 0.89 0.001% * 0.1330% (0.76 1.00 0.02 0.02) = 0.000% HA GLN 32 - QD1 LEU 123 19.28 +/- 1.15 0.001% * 0.0985% (0.57 1.00 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 123 20.95 +/- 0.75 0.001% * 0.1560% (0.90 1.00 0.02 0.02) = 0.000% HA ALA 88 - QD1 LEU 123 21.08 +/- 0.76 0.000% * 0.0915% (0.53 1.00 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 123 20.86 +/- 0.69 0.001% * 0.0593% (0.34 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 123 20.15 +/- 0.95 0.001% * 0.0268% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 3354 (7.46, 1.35, 20.20 ppm): 3 chemical-shift based assignments, quality = 0.577, support = 1.92, residual support = 9.62: O HN ALA 124 - QB ALA 124 2.29 +/- 0.28 98.896% * 28.6103% (0.57 1.89 9.48) = 97.304% kept HN LEU 123 - QB ALA 124 5.45 +/- 0.39 1.104% * 71.0231% (0.98 2.72 14.83) = 2.696% kept HE21 GLN 17 - QB ALA 124 19.34 +/- 1.12 0.000% * 0.3666% (0.69 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 3355 (7.45, 4.11, 54.16 ppm): 8 chemical-shift based assignments, quality = 0.976, support = 1.91, residual support = 9.61: O HN ALA 124 - HA ALA 124 2.79 +/- 0.21 97.772% * 45.7088% (0.98 1.89 9.48) = 97.486% kept HN LEU 123 - HA ALA 124 5.45 +/- 0.34 2.153% * 53.5439% (0.80 2.72 14.83) = 2.514% kept HN ALA 120 - HA ALA 124 9.63 +/- 0.41 0.068% * 0.0863% (0.18 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 124 23.59 +/- 1.43 0.000% * 0.4925% (1.00 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 34 16.97 +/- 1.22 0.002% * 0.0570% (0.12 0.02 0.02) = 0.000% HN LEU 123 - HA ALA 34 17.23 +/- 0.93 0.002% * 0.0457% (0.09 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 34 18.17 +/- 1.38 0.002% * 0.0559% (0.11 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 34 19.88 +/- 0.67 0.001% * 0.0100% (0.02 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 3356 (7.45, 4.38, 55.67 ppm): 4 chemical-shift based assignments, quality = 0.941, support = 4.82, residual support = 55.2: O HN ALA 124 - HA LEU 123 2.28 +/- 0.03 79.355% * 47.9734% (0.98 4.50 14.83) = 78.156% kept O HN LEU 123 - HA LEU 123 2.86 +/- 0.06 20.552% * 51.7710% (0.80 5.95 199.71) = 21.844% kept HN ALA 120 - HA LEU 123 7.05 +/- 0.16 0.092% * 0.0381% (0.18 0.02 27.26) = 0.000% HE21 GLN 17 - HA LEU 123 19.88 +/- 1.20 0.000% * 0.2175% (1.00 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.00 A, kept. Peak 3357 (9.01, 4.38, 55.67 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HN VAL 41 - HA LEU 123 13.40 +/- 1.19 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 3.20 A violated in 20 structures by 10.20 A, eliminated. Peak unassigned. Peak 3358 (8.63, 4.60, 54.68 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.99, residual support = 22.5: O HN ILE 103 - HA LYS+ 102 2.28 +/- 0.12 99.999% * 99.1200% (0.69 5.99 22.47) = 100.000% kept HN GLN 90 - HA LYS+ 102 18.62 +/- 0.49 0.000% * 0.4183% (0.87 0.02 0.02) = 0.000% HN SER 82 - HA LYS+ 102 19.86 +/- 0.53 0.000% * 0.3312% (0.69 0.02 0.02) = 0.000% HN GLY 109 - HA LYS+ 102 19.41 +/- 0.26 0.000% * 0.0653% (0.14 0.02 0.02) = 0.000% HN GLY 16 - HA LYS+ 102 21.67 +/- 1.60 0.000% * 0.0653% (0.14 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.00 A, kept. Peak 3359 (9.88, 4.95, 63.38 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 3.16, residual support = 14.1: O HN PHE 95 - HA THR 94 2.24 +/- 0.08 100.000% *100.0000% (0.73 3.16 14.12) = 100.000% kept Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 3360 (8.08, 1.41, 40.36 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.6, residual support = 82.4: O HN LEU 80 - HB2 LEU 80 3.55 +/- 0.35 99.942% * 99.3400% (1.00 6.60 82.38) = 100.000% kept HN ALA 34 - HB2 LEU 80 16.10 +/- 0.50 0.013% * 0.2910% (0.97 0.02 0.02) = 0.000% HN GLN 32 - HB2 LEU 80 13.75 +/- 0.57 0.035% * 0.0838% (0.28 0.02 0.02) = 0.000% HN CYS 53 - HB2 LEU 80 16.91 +/- 1.13 0.010% * 0.2852% (0.95 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.13 A, kept. Peak 3361 (8.08, 1.34, 40.36 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.56, residual support = 82.4: O HN LEU 80 - HB3 LEU 80 3.00 +/- 0.41 99.978% * 99.3352% (1.00 6.56 82.38) = 100.000% kept HN CYS 53 - HB3 LEU 80 15.98 +/- 0.95 0.006% * 0.2873% (0.95 0.02 0.02) = 0.000% HN ALA 34 - HB3 LEU 80 16.34 +/- 0.39 0.005% * 0.2931% (0.97 0.02 0.02) = 0.000% HN GLN 32 - HB3 LEU 80 14.20 +/- 0.42 0.011% * 0.0844% (0.28 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.09 A, kept. Peak 3362 (4.81, 1.34, 40.36 ppm): 5 chemical-shift based assignments, quality = 0.971, support = 4.97, residual support = 81.6: O HA LEU 80 - HB3 LEU 80 2.89 +/- 0.22 96.720% * 75.1883% (0.98 5.02 82.38) = 99.087% kept HA THR 23 - HB3 LEU 80 5.48 +/- 0.90 2.768% * 24.1543% (0.90 1.76 9.28) = 0.911% HB THR 23 - HB3 LEU 80 7.78 +/- 0.87 0.286% * 0.2742% (0.90 0.02 9.28) = 0.001% HA ASP- 78 - HB3 LEU 80 8.15 +/- 0.32 0.224% * 0.1854% (0.61 0.02 1.31) = 0.001% HA ASP- 105 - HB3 LEU 80 19.52 +/- 0.78 0.001% * 0.1978% (0.65 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 3363 (1.34, 1.34, 40.36 ppm): 1 diagonal assignment: * HB3 LEU 80 - HB3 LEU 80 (1.00) kept Peak 3364 (0.58, 1.34, 40.36 ppm): 9 chemical-shift based assignments, quality = 0.496, support = 3.97, residual support = 82.4: O QD2 LEU 80 - HB3 LEU 80 2.52 +/- 0.43 61.365% * 62.5043% (0.57 1.00 3.78 82.38) = 83.635% kept O QD1 LEU 80 - HB3 LEU 80 2.81 +/- 0.46 38.562% * 19.4555% (0.14 1.00 4.92 82.38) = 16.359% kept T QD1 LEU 73 - HB3 LEU 80 7.94 +/- 0.64 0.055% * 5.3943% (0.92 10.00 0.02 0.02) = 0.006% T QD1 LEU 63 - HB3 LEU 80 14.97 +/- 1.01 0.001% * 5.3943% (0.92 10.00 0.02 0.02) = 0.000% T QD2 LEU 63 - HB3 LEU 80 16.97 +/- 0.82 0.001% * 4.6791% (0.80 10.00 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 80 11.06 +/- 0.41 0.007% * 0.1457% (0.25 1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 80 17.99 +/- 0.78 0.000% * 1.9933% (0.34 10.00 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 80 10.97 +/- 0.72 0.008% * 0.0791% (0.14 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 80 17.09 +/- 1.29 0.001% * 0.3544% (0.61 1.00 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 3365 (4.81, 1.44, 26.98 ppm): 20 chemical-shift based assignments, quality = 0.628, support = 4.52, residual support = 74.8: O HA LEU 80 - HG LEU 80 3.53 +/- 0.25 67.950% * 76.7917% (0.63 4.87 82.38) = 89.649% kept HA THR 23 - HG LEU 80 4.42 +/- 1.04 29.227% * 20.5888% (0.58 1.43 9.28) = 10.338% kept HB THR 23 - HG LEU 80 6.45 +/- 1.02 2.246% * 0.2883% (0.58 0.02 9.28) = 0.011% HA ASP- 78 - HG LEU 80 9.46 +/- 0.82 0.239% * 0.1950% (0.39 0.02 1.31) = 0.001% HA ASP- 105 - HG LEU 40 10.04 +/- 0.25 0.138% * 0.1565% (0.31 0.02 0.02) = 0.000% HA THR 23 - HG LEU 73 12.01 +/- 0.39 0.045% * 0.1144% (0.23 0.02 0.02) = 0.000% HB THR 23 - HG LEU 73 12.21 +/- 0.59 0.044% * 0.1144% (0.23 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 73 13.40 +/- 0.66 0.025% * 0.1250% (0.25 0.02 0.02) = 0.000% HB THR 23 - HG12 ILE 19 13.02 +/- 0.68 0.031% * 0.0981% (0.20 0.02 0.02) = 0.000% HA THR 23 - HG12 ILE 19 13.49 +/- 0.34 0.023% * 0.0981% (0.20 0.02 0.02) = 0.000% HA LEU 80 - HG12 ILE 19 16.51 +/- 0.75 0.007% * 0.1072% (0.22 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 73 15.93 +/- 0.44 0.009% * 0.0825% (0.17 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 80 20.01 +/- 1.19 0.002% * 0.2079% (0.42 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 40 21.44 +/- 1.51 0.002% * 0.2371% (0.48 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 73 17.60 +/- 0.22 0.005% * 0.0774% (0.16 0.02 0.02) = 0.000% HA THR 23 - HG LEU 40 21.40 +/- 1.37 0.001% * 0.2169% (0.44 0.02 0.02) = 0.000% HB THR 23 - HG LEU 40 21.67 +/- 1.58 0.001% * 0.2169% (0.44 0.02 0.02) = 0.000% HA ASP- 78 - HG12 ILE 19 20.10 +/- 0.25 0.002% * 0.0663% (0.13 0.02 0.02) = 0.000% HA ASP- 105 - HG12 ILE 19 21.56 +/- 0.64 0.001% * 0.0708% (0.14 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 40 25.28 +/- 1.16 0.001% * 0.1467% (0.30 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 3367 (8.96, 1.44, 26.98 ppm): 16 chemical-shift based assignments, quality = 0.193, support = 5.51, residual support = 158.5: HN LEU 73 - HG LEU 73 3.05 +/- 0.28 68.007% * 47.4360% (0.20 5.67 166.09) = 92.596% kept HN ILE 19 - HG12 ILE 19 3.89 +/- 0.25 16.503% * 7.7607% (0.03 5.36 127.93) = 3.676% kept HN VAL 42 - HG LEU 40 5.92 +/- 1.09 2.676% * 35.7538% (0.37 2.25 1.19) = 2.746% kept HN VAL 42 - HG LEU 73 4.72 +/- 0.49 5.401% * 6.2729% (0.20 0.75 2.41) = 0.972% HN ILE 19 - HG LEU 73 4.80 +/- 0.48 6.875% * 0.0338% (0.04 0.02 4.72) = 0.007% HN LEU 73 - HG12 ILE 19 7.51 +/- 0.40 0.314% * 0.1434% (0.17 0.02 4.72) = 0.001% HN LEU 73 - HG LEU 40 10.16 +/- 1.23 0.060% * 0.3171% (0.37 0.02 0.02) = 0.001% HN LEU 73 - HG LEU 80 11.16 +/- 0.90 0.035% * 0.4215% (0.49 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 11.15 +/- 0.32 0.030% * 0.3466% (0.41 0.02 0.02) = 0.000% HN VAL 42 - HG12 ILE 19 10.04 +/- 0.61 0.054% * 0.1434% (0.17 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 13.36 +/- 0.97 0.011% * 0.4215% (0.49 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 12.53 +/- 0.86 0.017% * 0.0851% (0.10 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 13.16 +/- 1.08 0.011% * 0.0640% (0.08 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 15.65 +/- 0.47 0.004% * 0.1828% (0.21 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 19.10 +/- 1.18 0.001% * 0.4607% (0.54 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 21.22 +/- 0.67 0.001% * 0.1568% (0.18 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 3371 (1.72, 1.72, 37.34 ppm): 1 diagonal assignment: * HB3 LYS+ 99 - HB3 LYS+ 99 (1.00) kept Peak 3372 (4.39, 1.72, 37.34 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 5.99, residual support = 176.6: O T HA LYS+ 99 - HB3 LYS+ 99 2.70 +/- 0.27 94.863% * 97.7927% (0.76 10.00 5.99 176.61) = 99.995% kept HA LEU 40 - HB3 LYS+ 99 4.47 +/- 0.56 5.052% * 0.0828% (0.65 1.00 0.02 15.03) = 0.005% HA ASN 35 - HB3 LYS+ 99 9.36 +/- 0.51 0.071% * 0.1148% (0.90 1.00 0.02 0.02) = 0.000% HA LEU 123 - HB3 LYS+ 99 12.60 +/- 1.31 0.011% * 0.1254% (0.98 1.00 0.02 0.02) = 0.000% T HA ILE 56 - HB3 LYS+ 99 20.50 +/- 0.75 0.001% * 1.1812% (0.92 10.00 0.02 0.02) = 0.000% T HA ASP- 113 - HB3 LYS+ 99 20.61 +/- 0.80 0.001% * 0.5261% (0.41 10.00 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LYS+ 99 18.45 +/- 1.44 0.001% * 0.0574% (0.45 1.00 0.02 0.02) = 0.000% HA PRO 58 - HB3 LYS+ 99 20.56 +/- 0.95 0.001% * 0.0623% (0.49 1.00 0.02 0.02) = 0.000% HA SER 13 - HB3 LYS+ 99 23.83 +/- 1.86 0.000% * 0.0574% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 3373 (8.35, 1.72, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.309, support = 3.78, residual support = 176.5: O HN LYS+ 99 - HB3 LYS+ 99 3.00 +/- 0.20 90.588% * 97.3072% (0.31 3.78 176.61) = 99.955% kept HE1 HIS 122 - HB3 LYS+ 99 7.27 +/- 3.12 9.366% * 0.4160% (0.25 0.02 0.02) = 0.044% HN ASN 35 - HB3 LYS+ 99 10.80 +/- 0.48 0.046% * 1.3934% (0.84 0.02 0.02) = 0.001% HN ALA 12 - HB3 LYS+ 99 26.11 +/- 3.46 0.000% * 0.6261% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HB3 LYS+ 99 22.35 +/- 1.83 0.001% * 0.2574% (0.15 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 3375 (0.62, 1.72, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 1.76, residual support = 19.0: T QD1 LEU 104 - HB3 LYS+ 99 2.13 +/- 0.30 99.996% * 97.4085% (0.41 10.00 1.76 19.00) = 100.000% kept T QG2 ILE 89 - HB3 LYS+ 99 15.33 +/- 0.33 0.001% * 2.2453% (0.84 10.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LYS+ 99 14.97 +/- 0.77 0.001% * 0.2332% (0.87 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LYS+ 99 14.70 +/- 0.75 0.001% * 0.0532% (0.20 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LYS+ 99 17.14 +/- 0.75 0.001% * 0.0598% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 3376 (1.00, 1.72, 37.34 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 2.04, residual support = 15.0: T QD2 LEU 40 - HB3 LYS+ 99 2.73 +/- 0.65 99.234% * 99.6071% (0.76 10.00 2.04 15.03) = 99.999% kept QG2 ILE 103 - HB3 LYS+ 99 7.10 +/- 0.27 0.634% * 0.0791% (0.61 1.00 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 LYS+ 99 9.46 +/- 1.51 0.116% * 0.0946% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LYS+ 99 12.76 +/- 1.12 0.013% * 0.0325% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 75 - HB3 LYS+ 99 17.56 +/- 0.61 0.002% * 0.1233% (0.95 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LYS+ 99 20.36 +/- 1.10 0.001% * 0.0634% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.01 A, kept. Peak 3377 (1.32, 1.72, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 5.61, residual support = 176.6: O HG2 LYS+ 99 - HB3 LYS+ 99 2.63 +/- 0.16 99.928% * 98.0977% (0.97 5.61 176.61) = 100.000% kept HG2 LYS+ 38 - HB3 LYS+ 99 10.21 +/- 0.51 0.031% * 0.3618% (1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 99 12.56 +/- 0.61 0.009% * 0.2490% (0.69 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 99 11.98 +/- 1.48 0.018% * 0.0717% (0.20 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 99 13.69 +/- 0.99 0.006% * 0.1491% (0.41 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 99 15.90 +/- 0.56 0.002% * 0.3145% (0.87 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 99 15.88 +/- 0.95 0.003% * 0.1119% (0.31 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 99 18.34 +/- 0.58 0.001% * 0.1765% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 99 21.38 +/- 0.74 0.000% * 0.2771% (0.76 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 99 20.56 +/- 0.69 0.000% * 0.1907% (0.53 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.00 A, kept. Peak 3378 (1.77, 4.38, 58.15 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 7.0, residual support = 176.6: O T HB2 LYS+ 99 - HA LYS+ 99 2.82 +/- 0.26 99.967% * 99.7492% (0.99 10.00 7.00 176.61) = 100.000% kept HB VAL 43 - HA LYS+ 99 11.09 +/- 0.35 0.032% * 0.0952% (0.95 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 99 19.02 +/- 1.07 0.001% * 0.0570% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA LYS+ 99 23.13 +/- 0.49 0.000% * 0.0986% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.01 A, kept. Peak 3379 (1.72, 1.24, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.425, support = 5.24, residual support = 183.7: O T QD LYS+ 99 - HG3 LYS+ 99 2.36 +/- 0.17 64.559% * 35.4147% (0.34 10.00 5.27 176.61) = 67.479% kept O T HB ILE 89 - HG12 ILE 89 2.91 +/- 0.05 18.865% * 35.1696% (0.34 10.00 5.16 212.87) = 19.582% kept O HB3 LYS+ 99 - HG3 LYS+ 99 2.99 +/- 0.13 16.436% * 26.6707% (0.99 1.00 5.18 176.61) = 12.938% kept T QD LYS+ 106 - HG12 ILE 89 7.66 +/- 1.13 0.086% * 0.1300% (0.13 10.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG3 LYS+ 38 8.86 +/- 0.78 0.029% * 0.0370% (0.04 10.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 99 12.88 +/- 0.47 0.003% * 0.3204% (0.31 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 18.28 +/- 0.83 0.000% * 0.9821% (0.95 10.00 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 11.36 +/- 1.18 0.006% * 0.0398% (0.38 1.00 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 20.52 +/- 0.53 0.000% * 0.8672% (0.84 10.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 38 10.62 +/- 0.79 0.010% * 0.0107% (0.10 1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG12 ILE 89 17.01 +/- 0.36 0.000% * 0.1436% (0.14 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG12 ILE 89 12.36 +/- 0.30 0.003% * 0.0074% (0.07 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 16.69 +/- 0.41 0.001% * 0.0417% (0.40 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 99 15.88 +/- 1.05 0.001% * 0.0182% (0.18 1.00 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 38 19.59 +/- 0.90 0.000% * 0.0334% (0.03 10.00 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 38 24.22 +/- 0.52 0.000% * 0.1025% (0.10 10.00 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 38 18.51 +/- 0.69 0.000% * 0.0019% (0.02 1.00 0.02 0.02) = 0.000% HB ILE 89 - HG3 LYS+ 38 25.63 +/- 0.70 0.000% * 0.0090% (0.09 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 3380 (1.77, 1.24, 26.01 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 6.44, residual support = 176.6: O T HB2 LYS+ 99 - HG3 LYS+ 99 2.46 +/- 0.17 99.763% * 97.9462% (0.99 10.00 6.44 176.61) = 99.999% kept T HB VAL 43 - HG12 ILE 89 7.16 +/- 0.56 0.196% * 0.3791% (0.38 10.00 0.02 0.02) = 0.001% T HB VAL 43 - HG3 LYS+ 99 13.75 +/- 0.67 0.004% * 0.9348% (0.95 10.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG3 LYS+ 38 10.64 +/- 0.65 0.017% * 0.1022% (0.10 10.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 10.87 +/- 0.81 0.016% * 0.0393% (0.40 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 16.74 +/- 0.36 0.001% * 0.3972% (0.40 10.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 99 20.48 +/- 1.71 0.000% * 0.0559% (0.57 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 25.54 +/- 0.66 0.000% * 0.0969% (0.98 1.00 0.02 0.02) = 0.000% HB VAL 43 - HG3 LYS+ 38 18.57 +/- 0.70 0.001% * 0.0098% (0.10 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG12 ILE 89 22.58 +/- 0.49 0.000% * 0.0227% (0.23 1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 38 21.67 +/- 1.24 0.000% * 0.0058% (0.06 1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 38 28.67 +/- 0.67 0.000% * 0.0101% (0.10 1.00 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.01 A, kept. Peak 3381 (4.01, 2.50, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.25, residual support = 114.3: * O HA GLN 116 - HG3 GLN 116 3.38 +/- 0.21 99.987% * 98.1960% (1.00 5.25 114.32) = 100.000% kept HA VAL 70 - HG3 GLN 116 18.70 +/- 0.74 0.004% * 0.3742% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLN 116 18.20 +/- 0.88 0.004% * 0.2570% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLN 116 19.99 +/- 1.10 0.003% * 0.0741% (0.20 0.02 0.02) = 0.000% HA SER 48 - HG3 GLN 116 23.07 +/- 1.05 0.001% * 0.0933% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HG3 GLN 116 28.81 +/- 0.71 0.000% * 0.3246% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HG3 GLN 116 26.74 +/- 0.73 0.000% * 0.1821% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - HG3 GLN 116 30.27 +/- 0.67 0.000% * 0.2717% (0.73 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLN 116 29.78 +/- 1.00 0.000% * 0.2270% (0.61 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.02 A, kept. Peak 3382 (2.37, 2.50, 34.75 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 5.76, residual support = 114.3: O HB2 GLN 116 - HG3 GLN 116 2.29 +/- 0.04 99.893% * 98.8833% (0.98 5.76 114.32) = 100.000% kept HB2 PRO 58 - HG3 GLN 116 8.41 +/- 1.66 0.105% * 0.1570% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 GLN 116 14.76 +/- 0.40 0.001% * 0.3140% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 GLN 116 25.49 +/- 0.85 0.000% * 0.3501% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG3 GLN 116 25.04 +/- 1.23 0.000% * 0.1982% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HG3 GLN 116 27.88 +/- 0.74 0.000% * 0.0973% (0.28 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 3383 (0.60, 2.50, 34.75 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 6.8, residual support = 101.0: QD2 LEU 115 - HG3 GLN 116 3.76 +/- 0.32 97.833% * 98.7673% (0.97 6.80 101.00) = 99.997% kept QD1 LEU 63 - HG3 GLN 116 8.16 +/- 0.60 1.213% * 0.2068% (0.69 0.02 0.02) = 0.003% QD2 LEU 63 - HG3 GLN 116 8.40 +/- 0.60 0.914% * 0.0464% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HG3 GLN 116 14.97 +/- 0.45 0.027% * 0.2951% (0.98 0.02 0.02) = 0.000% QD1 LEU 73 - HG3 GLN 116 18.53 +/- 0.77 0.008% * 0.2068% (0.69 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 GLN 116 21.94 +/- 0.77 0.003% * 0.2951% (0.98 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 GLN 116 21.77 +/- 0.84 0.003% * 0.1826% (0.61 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.16 A, kept. Peak 3384 (2.55, 2.50, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.48, residual support = 114.3: O HG2 GLN 116 - HG3 GLN 116 1.75 +/- 0.00 99.999% * 98.9221% (0.98 1.00 5.48 114.32) = 100.000% kept HB3 PHE 95 - HG3 GLN 116 11.44 +/- 0.52 0.001% * 0.3486% (0.95 1.00 0.02 0.02) = 0.000% T HG2 GLU- 25 - HG3 GLN 116 33.27 +/- 0.55 0.000% * 0.7293% (0.20 10.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 3385 (2.50, 2.50, 34.75 ppm): 1 diagonal assignment: * HG3 GLN 116 - HG3 GLN 116 (1.00) kept Peak 3386 (7.40, 2.50, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 3.99, residual support = 114.3: O HE21 GLN 116 - HG3 GLN 116 3.49 +/- 0.11 97.068% * 98.4242% (0.69 3.99 114.32) = 99.992% kept HN ALA 120 - HG3 GLN 116 6.54 +/- 0.50 2.593% * 0.2219% (0.31 0.02 0.62) = 0.006% HN ALA 57 - HG3 GLN 116 9.98 +/- 1.66 0.337% * 0.5493% (0.76 0.02 0.02) = 0.002% HE21 GLN 90 - HG3 GLN 116 24.46 +/- 3.24 0.001% * 0.6937% (0.97 0.02 0.02) = 0.000% HD21 ASN 35 - HG3 GLN 116 29.08 +/- 1.23 0.000% * 0.1109% (0.15 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 3387 (8.19, 2.50, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 7.41, residual support = 114.3: HN GLN 116 - HG3 GLN 116 3.71 +/- 0.33 95.132% * 98.9657% (0.69 7.41 114.32) = 99.988% kept HN THR 118 - HG3 GLN 116 7.10 +/- 0.71 2.027% * 0.3590% (0.92 0.02 0.02) = 0.008% HN GLU- 114 - HG3 GLN 116 6.96 +/- 0.84 2.496% * 0.0970% (0.25 0.02 0.51) = 0.003% HN PHE 60 - HG3 GLN 116 9.90 +/- 0.99 0.343% * 0.3889% (1.00 0.02 0.02) = 0.001% HN GLU- 15 - HG3 GLN 116 24.93 +/- 1.02 0.001% * 0.1893% (0.49 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.14 A, kept. Peak 3388 (1.33, 1.24, 26.01 ppm): 39 chemical-shift based assignments, quality = 0.916, support = 6.58, residual support = 179.5: O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.764% * 88.2996% (1.00 10.00 6.59 176.61) = 90.832% kept O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.764% * 8.9120% (0.10 10.00 6.43 208.56) = 9.168% kept QB ALA 88 - HG12 ILE 89 4.21 +/- 0.17 0.269% * 0.0247% (0.28 1.00 0.02 7.50) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 8.24 +/- 0.54 0.005% * 0.8540% (0.97 10.00 0.02 0.02) = 0.000% QB ALA 84 - HG12 ILE 89 4.62 +/- 0.20 0.155% * 0.0063% (0.07 1.00 0.02 14.51) = 0.000% T HG2 LYS+ 99 - HG3 LYS+ 38 8.12 +/- 0.73 0.006% * 0.0921% (0.10 10.00 0.02 0.02) = 0.000% QG2 THR 77 - HG12 ILE 89 6.40 +/- 0.46 0.023% * 0.0111% (0.13 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.82 +/- 0.88 0.005% * 0.0221% (0.25 1.00 0.02 15.58) = 0.000% T HG2 LYS+ 111 - HG12 ILE 89 14.09 +/- 0.74 0.000% * 0.3313% (0.37 10.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG12 ILE 89 9.67 +/- 0.83 0.002% * 0.0261% (0.29 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 12.57 +/- 0.89 0.000% * 0.0768% (0.87 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 99 11.90 +/- 1.42 0.001% * 0.0302% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG12 ILE 89 10.56 +/- 0.44 0.001% * 0.0175% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG12 ILE 89 10.13 +/- 0.81 0.001% * 0.0089% (0.10 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 14.68 +/- 1.05 0.000% * 0.0537% (0.61 1.00 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 23.57 +/- 0.55 0.000% * 0.8169% (0.92 10.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG12 ILE 89 10.40 +/- 0.69 0.001% * 0.0055% (0.06 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG12 ILE 89 15.00 +/- 0.40 0.000% * 0.0311% (0.35 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 12.55 +/- 0.47 0.000% * 0.0080% (0.09 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 17.58 +/- 0.50 0.000% * 0.0608% (0.69 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 17.20 +/- 0.94 0.000% * 0.0431% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG12 ILE 89 16.22 +/- 0.45 0.000% * 0.0218% (0.25 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG12 ILE 89 18.59 +/- 0.31 0.000% * 0.0358% (0.40 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 21.68 +/- 0.59 0.000% * 0.0643% (0.73 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 19.75 +/- 0.54 0.000% * 0.0273% (0.31 1.00 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 38 14.51 +/- 1.38 0.000% * 0.0023% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 99 18.83 +/- 0.45 0.000% * 0.0155% (0.18 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 16.06 +/- 1.70 0.000% * 0.0031% (0.04 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG12 ILE 89 23.45 +/- 0.50 0.000% * 0.0346% (0.39 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 99 21.83 +/- 1.01 0.000% * 0.0137% (0.15 1.00 0.02 0.02) = 0.000% QB ALA 124 - HG12 ILE 89 22.17 +/- 0.82 0.000% * 0.0122% (0.14 1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 19.98 +/- 0.67 0.000% * 0.0056% (0.06 1.00 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 22.56 +/- 0.81 0.000% * 0.0063% (0.07 1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 22.12 +/- 0.61 0.000% * 0.0045% (0.05 1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 24.54 +/- 0.60 0.000% * 0.0067% (0.08 1.00 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 23.90 +/- 0.49 0.000% * 0.0029% (0.03 1.00 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 38 22.53 +/- 0.55 0.000% * 0.0016% (0.02 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 31.36 +/- 0.68 0.000% * 0.0085% (0.10 1.00 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 38 28.06 +/- 0.81 0.000% * 0.0014% (0.02 1.00 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peaks: selected : 2699 with diagonal assignment : 465 without assignment possibility : 14 with one assignment possibility : 111 with multiple assignment possibilities : 2109 with given assignment possibilities : 0 with unique volume contribution : 1784 with multiple volume contributions : 436 eliminated by violation filter : 126 Peaks: selected : 2699 without assignment : 162 with assignment : 2537 with unique assignment : 2045 with multiple assignment : 492 with reference assignment : 1605 with identical reference assignment : 1284 with compatible reference assignment : 310 with incompatible reference assignment : 8 with additional reference assignment : 3 with additional assignment : 935 Atoms with eliminated volume contribution > 2.5: QD1 ILE 19 2.8 HA HIS 22 3.0 QB LYS+ 33 2.7 QD2 LEU 40 4.0 QD PHE 45 5.0 HD2 PRO 52 4.0 QG2 ILE 56 3.0 QD PHE 59 5.5 QD PHE 60 2.6 HN LYS+ 65 6.0 HZ PHE 72 2.9 HA LEU 73 3.0 QB ALA 84 2.9 HD1 TRP 87 2.6 HA LYS+ 106 3.0 QG2 VAL 108 3.8 HA THR 118 4.0 QD1 ILE 119 3.1 Peak 2 (6.75, 6.75, 114.38 ppm): 1 diagonal assignment: * HZ2 TRP 27 - HZ2 TRP 27 (1.00) kept Peak 3 (7.49, 7.49, 115.54 ppm): 1 diagonal assignment: * HZ2 TRP 49 - HZ2 TRP 49 (1.00) kept Peak 4 (7.61, 7.61, 114.70 ppm): 2 diagonal assignments: * HZ2 TRP 87 - HZ2 TRP 87 (1.00) kept HN ILE 56 - HN ILE 56 (0.01) kept Peak 5 (7.18, 7.18, 125.21 ppm): 1 diagonal assignment: * HH2 TRP 49 - HH2 TRP 49 (1.00) kept Peak 6 (7.23, 7.23, 124.80 ppm): 1 diagonal assignment: * HH2 TRP 87 - HH2 TRP 87 (1.00) kept Peak 7 (7.71, 7.71, 120.66 ppm): 1 diagonal assignment: * HE3 TRP 87 - HE3 TRP 87 (1.00) kept Peak 8 (6.38, 6.38, 129.17 ppm): 1 diagonal assignment: * HZ PHE 45 - HZ PHE 45 (1.00) kept Peak 9 (6.69, 6.69, 132.41 ppm): 1 diagonal assignment: * QD PHE 72 - QD PHE 72 (1.00) kept Peak 10 (6.68, 6.68, 130.18 ppm): 1 diagonal assignment: * QE PHE 45 - QE PHE 45 (1.00) kept Peak 11 (6.71, 6.71, 127.90 ppm): 1 diagonal assignment: * HZ PHE 72 - HZ PHE 72 (1.00) kept Peak 12 (6.88, 6.88, 128.47 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 13 (7.26, 7.26, 128.86 ppm): 1 diagonal assignment: * QE PHE 59 - QE PHE 59 (1.00) kept Peak 14 (7.75, 7.75, 128.42 ppm): 1 diagonal assignment: * HD1 TRP 87 - HD1 TRP 87 (1.00) kept Peak 15 (7.19, 7.19, 127.61 ppm): 1 diagonal assignment: * HD1 TRP 27 - HD1 TRP 27 (1.00) kept Peak 16 (7.35, 7.35, 128.88 ppm): 1 diagonal assignment: * HD1 TRP 49 - HD1 TRP 49 (1.00) kept Peak 17 (7.63, 7.63, 131.92 ppm): 1 diagonal assignment: * QE PHE 60 - QE PHE 60 (1.00) kept Peak 18 (7.02, 7.02, 132.19 ppm): 1 diagonal assignment: * QD PHE 95 - QD PHE 95 (1.00) kept Peak 19 (6.86, 6.86, 131.77 ppm): 1 diagonal assignment: * QD PHE 45 - QD PHE 45 (1.00) kept Peak 20 (6.85, 6.85, 130.68 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 21 (6.99, 6.99, 130.46 ppm): 1 diagonal assignment: * QE PHE 72 - QE PHE 72 (1.00) kept Peak 22 (8.33, 8.33, 138.33 ppm): 1 diagonal assignment: * HE1 HIS 122 - HE1 HIS 122 (1.00) kept Peak 23 (8.58, 8.58, 136.90 ppm): 1 diagonal assignment: * HE1 HIS 22 - HE1 HIS 22 (1.00) kept Peak 24 (6.83, 6.83, 120.22 ppm): 1 diagonal assignment: * HD2 HIS 122 - HD2 HIS 122 (1.00) kept Peak 25 (7.11, 7.11, 121.95 ppm): 1 diagonal assignment: * HE3 TRP 49 - HE3 TRP 49 (1.00) kept Peak 26 (7.36, 7.36, 120.68 ppm): 1 diagonal assignment: * HD2 HIS 22 - HD2 HIS 22 (1.00) kept Peak 27 (7.12, 7.12, 119.95 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 28 (7.17, 7.17, 120.01 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 29 (7.31, 7.32, 120.14 ppm): 1 diagonal assignment: * HE3 TRP 27 - HE3 TRP 27 (0.76) kept Peak 30 (7.13, 7.13, 131.79 ppm): 1 diagonal assignment: * QD PHE 97 - QD PHE 97 (1.00) kept Peak 31 (7.32, 7.32, 132.31 ppm): 1 diagonal assignment: * QD PHE 55 - QD PHE 55 (1.00) kept Peak 32 (7.29, 7.29, 132.36 ppm): 1 diagonal assignment: * QD PHE 60 - QD PHE 60 (1.00) kept Peak 33 (7.33, 7.33, 130.29 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 34 (7.39, 7.39, 131.00 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 35 (7.38, 7.41, 131.81 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 36 (6.31, 6.31, 122.21 ppm): 1 diagonal assignment: * HH2 TRP 27 - HH2 TRP 27 (1.00) kept Peak 37 (3.92, 7.29, 132.36 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.89, residual support = 68.1: T HA PHE 60 - QD PHE 60 2.88 +/- 0.38 99.700% * 98.3426% (0.87 10.00 3.89 68.07) = 99.999% kept T QB SER 117 - QD PHE 60 11.54 +/- 0.79 0.033% * 1.0168% (0.90 10.00 0.02 0.02) = 0.000% HB THR 94 - QD PHE 60 8.67 +/- 0.68 0.199% * 0.0552% (0.49 1.00 0.02 0.02) = 0.000% T QB SER 48 - QD PHE 60 13.36 +/- 0.82 0.013% * 0.4255% (0.38 10.00 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 60 13.45 +/- 0.81 0.013% * 0.0642% (0.57 1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD PHE 60 13.81 +/- 0.80 0.011% * 0.0733% (0.65 1.00 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 60 11.72 +/- 0.75 0.031% * 0.0224% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 38 (7.19, 7.19, 131.79 ppm): 1 diagonal assignment: * QD PHE 59 - QD PHE 59 (1.00) kept Peak 40 (6.35, 6.35, 121.95 ppm): 1 diagonal assignment: * HZ3 TRP 27 - HZ3 TRP 27 (1.00) kept Peak 43 (7.13, 7.13, 121.44 ppm): 1 diagonal assignment: * HZ3 TRP 87 - HZ3 TRP 87 (1.00) kept Peak 44 (7.70, 7.13, 121.44 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 1.0, residual support = 65.7: O HE3 TRP 87 - HZ3 TRP 87 2.49 +/- 0.00 99.763% * 92.9101% (0.69 1.00 65.69) = 99.996% kept HN TRP 87 - HZ3 TRP 87 6.85 +/- 0.09 0.232% * 1.6408% (0.61 0.02 65.69) = 0.004% HN ALA 91 - HZ3 TRP 87 14.04 +/- 0.45 0.003% * 0.8349% (0.31 0.02 0.02) = 0.000% HD21 ASN 69 - HZ3 TRP 87 18.94 +/- 1.50 0.001% * 1.5315% (0.57 0.02 0.02) = 0.000% HN GLN 17 - HZ3 TRP 87 20.75 +/- 0.89 0.000% * 2.0674% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HZ3 TRP 87 18.95 +/- 0.61 0.001% * 1.0153% (0.38 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 45 (7.33, 7.33, 131.79 ppm): 1 diagonal assignment: * QE PHE 95 - QE PHE 95 (1.00) kept Peak 46 (4.73, 8.58, 136.90 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 0.02, residual support = 0.02: HA PRO 68 - HE1 HIS 22 20.97 +/- 2.02 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 4.35 A violated in 20 structures by 16.62 A, eliminated. Peak unassigned. Peak 47 (1.15, 8.58, 136.90 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 1.09, residual support = 5.35: QB ALA 20 - HE1 HIS 22 3.58 +/- 0.23 99.985% * 93.2616% (0.76 1.09 5.35) = 100.000% kept QG2 VAL 107 - HE1 HIS 22 18.03 +/- 1.23 0.006% * 2.1267% (0.95 0.02 0.02) = 0.000% HB3 LEU 31 - HE1 HIS 22 19.12 +/- 0.64 0.005% * 0.5606% (0.25 0.02 0.02) = 0.000% HG13 ILE 103 - HE1 HIS 22 22.71 +/- 1.19 0.002% * 1.1828% (0.53 0.02 0.02) = 0.000% HG13 ILE 119 - HE1 HIS 22 21.61 +/- 1.22 0.002% * 0.6251% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 121 - HE1 HIS 22 29.00 +/- 1.41 0.000% * 2.2432% (1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.06 A, kept. Peak 48 (8.78, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.326, support = 4.78, residual support = 41.7: HN ASN 28 - HD1 TRP 27 3.58 +/- 0.13 93.754% * 35.3832% (0.25 5.07 46.48) = 89.634% kept HN GLU- 25 - HD1 TRP 27 5.72 +/- 0.41 5.994% * 63.9813% (0.99 2.30 0.24) = 10.362% kept HN ASP- 44 - HD1 TRP 27 9.69 +/- 0.52 0.248% * 0.5490% (0.98 0.02 0.02) = 0.004% HN ALA 110 - HD1 TRP 27 19.13 +/- 0.48 0.004% * 0.0864% (0.15 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 49 (10.20, 7.19, 127.61 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 2.0, residual support = 98.6: O HE1 TRP 27 - HD1 TRP 27 2.64 +/- 0.00 100.000% *100.0000% (0.92 2.00 98.60) = 100.000% kept Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 50 (6.35, 7.32, 120.14 ppm): 2 chemical-shift based assignments, quality = 0.889, support = 1.51, residual support = 98.6: O HZ3 TRP 27 - HE3 TRP 27 2.49 +/- 0.00 99.997% * 99.7949% (0.89 1.51 98.60) = 100.000% kept HZ3 TRP 27 - HN LEU 67 14.28 +/- 0.46 0.003% * 0.2051% (0.14 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 51 (4.49, 7.32, 120.14 ppm): 10 chemical-shift based assignments, quality = 0.957, support = 3.78, residual support = 98.6: HA TRP 27 - HE3 TRP 27 2.39 +/- 0.22 99.995% * 98.3961% (0.96 3.78 98.60) = 100.000% kept HA VAL 107 - HE3 TRP 27 17.12 +/- 0.43 0.001% * 0.4978% (0.91 0.02 0.02) = 0.000% HA ALA 91 - HE3 TRP 27 18.02 +/- 0.53 0.001% * 0.5345% (0.98 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 67 16.97 +/- 0.69 0.001% * 0.0775% (0.14 0.02 0.02) = 0.000% HA TRP 27 - HN LEU 67 17.45 +/- 0.54 0.001% * 0.0810% (0.15 0.02 0.02) = 0.000% HA ALA 110 - HE3 TRP 27 18.54 +/- 0.50 0.001% * 0.0832% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HE3 TRP 27 21.84 +/- 0.55 0.000% * 0.2024% (0.37 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 67 17.73 +/- 0.75 0.001% * 0.0129% (0.02 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 67 24.83 +/- 0.58 0.000% * 0.0832% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HN LEU 67 21.78 +/- 0.76 0.000% * 0.0315% (0.06 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 52 (3.02, 7.32, 120.14 ppm): 10 chemical-shift based assignments, quality = 0.174, support = 4.42, residual support = 98.6: O HB3 TRP 27 - HE3 TRP 27 2.98 +/- 0.09 99.904% * 91.8574% (0.17 4.42 98.60) = 99.999% kept QE LYS+ 99 - HE3 TRP 27 13.90 +/- 0.41 0.010% * 1.9821% (0.83 0.02 0.02) = 0.000% QE LYS+ 99 - HN LEU 67 11.05 +/- 0.69 0.043% * 0.3084% (0.13 0.02 0.02) = 0.000% QE LYS+ 102 - HE3 TRP 27 15.34 +/- 0.82 0.006% * 2.2901% (0.96 0.02 0.02) = 0.000% QE LYS+ 38 - HE3 TRP 27 16.75 +/- 0.57 0.003% * 2.3520% (0.98 0.02 0.02) = 0.000% HB2 PHE 97 - HE3 TRP 27 13.22 +/- 0.37 0.013% * 0.3661% (0.15 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 67 17.60 +/- 0.82 0.002% * 0.3660% (0.15 0.02 0.02) = 0.000% HB2 PHE 97 - HN LEU 67 13.16 +/- 0.61 0.014% * 0.0570% (0.02 0.02 0.02) = 0.000% QE LYS+ 102 - HN LEU 67 19.95 +/- 0.68 0.001% * 0.3563% (0.15 0.02 0.02) = 0.000% HB3 TRP 27 - HN LEU 67 18.31 +/- 0.57 0.002% * 0.0647% (0.03 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 53 (0.76, 7.32, 120.14 ppm): 16 chemical-shift based assignments, quality = 0.696, support = 1.72, residual support = 10.3: QG1 VAL 43 - HE3 TRP 27 4.40 +/- 0.57 27.737% * 59.7757% (0.99 1.50 6.23) = 56.785% kept QD2 LEU 73 - HE3 TRP 27 4.21 +/- 0.54 35.019% * 27.2719% (0.28 2.46 16.02) = 32.708% kept HG LEU 31 - HE3 TRP 27 4.27 +/- 0.38 32.160% * 9.4897% (0.41 0.58 14.91) = 10.452% kept QG1 VAL 41 - HE3 TRP 27 7.67 +/- 0.42 0.841% * 0.7539% (0.94 0.02 0.02) = 0.022% QD1 ILE 19 - HE3 TRP 27 7.64 +/- 0.58 1.121% * 0.3879% (0.48 0.02 0.02) = 0.015% QG2 VAL 18 - HN LEU 67 7.01 +/- 0.81 2.115% * 0.1145% (0.14 0.02 0.02) = 0.008% QG2 VAL 18 - HE3 TRP 27 9.89 +/- 0.34 0.189% * 0.7357% (0.91 0.02 0.02) = 0.005% QG2 THR 46 - HE3 TRP 27 10.60 +/- 0.68 0.148% * 0.6657% (0.83 0.02 0.02) = 0.003% QD1 ILE 19 - HN LEU 67 10.40 +/- 1.57 0.199% * 0.0604% (0.08 0.02 0.02) = 0.000% QD2 LEU 73 - HN LEU 67 9.43 +/- 0.41 0.281% * 0.0345% (0.04 0.02 0.02) = 0.000% QD2 LEU 104 - HE3 TRP 27 13.47 +/- 0.44 0.028% * 0.2719% (0.34 0.02 0.02) = 0.000% QG1 VAL 41 - HN LEU 67 11.84 +/- 0.24 0.062% * 0.1173% (0.15 0.02 0.02) = 0.000% QG1 VAL 43 - HN LEU 67 12.08 +/- 0.36 0.055% * 0.1240% (0.15 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 67 15.07 +/- 0.57 0.016% * 0.1036% (0.13 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 67 14.00 +/- 0.69 0.024% * 0.0423% (0.05 0.02 0.02) = 0.000% HG LEU 31 - HN LEU 67 17.27 +/- 0.88 0.007% * 0.0510% (0.06 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 54 (0.60, 7.32, 120.14 ppm): 14 chemical-shift based assignments, quality = 0.372, support = 4.97, residual support = 16.0: QD1 LEU 73 - HE3 TRP 27 1.99 +/- 0.27 99.230% * 95.2399% (0.37 4.97 16.02) = 99.995% kept QG1 VAL 83 - HE3 TRP 27 5.77 +/- 0.67 0.368% * 0.9151% (0.89 0.02 5.33) = 0.004% QD2 LEU 80 - HE3 TRP 27 5.92 +/- 0.57 0.199% * 0.7798% (0.76 0.02 4.03) = 0.002% QD1 LEU 63 - HN LEU 67 6.31 +/- 0.48 0.175% * 0.0596% (0.06 0.02 0.02) = 0.000% QG2 ILE 89 - HE3 TRP 27 9.97 +/- 0.39 0.008% * 0.2837% (0.28 0.02 0.02) = 0.000% QD1 LEU 104 - HE3 TRP 27 13.21 +/- 0.79 0.002% * 0.9652% (0.94 0.02 0.02) = 0.000% QD1 LEU 63 - HE3 TRP 27 11.62 +/- 0.91 0.003% * 0.3829% (0.37 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 67 10.55 +/- 0.62 0.006% * 0.1153% (0.11 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 67 11.70 +/- 0.68 0.003% * 0.1502% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HE3 TRP 27 15.70 +/- 0.68 0.001% * 0.7409% (0.72 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 67 11.66 +/- 0.36 0.003% * 0.0596% (0.06 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 67 18.30 +/- 0.73 0.000% * 0.1424% (0.14 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 67 17.93 +/- 0.87 0.000% * 0.1213% (0.12 0.02 0.02) = 0.000% QG2 ILE 89 - HN LEU 67 16.89 +/- 0.32 0.000% * 0.0441% (0.04 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 55 (0.12, 7.32, 120.14 ppm): 4 chemical-shift based assignments, quality = 0.712, support = 0.0199, residual support = 0.0199: QG2 VAL 75 - HE3 TRP 27 4.34 +/- 0.34 92.900% * 48.6244% (0.72 0.02 0.02) = 97.531% kept QG2 VAL 42 - HE3 TRP 27 8.43 +/- 0.65 2.259% * 37.9108% (0.56 0.02 0.02) = 1.849% kept QG2 VAL 42 - HN LEU 67 7.30 +/- 0.45 4.755% * 5.8989% (0.09 0.02 0.02) = 0.606% QG2 VAL 75 - HN LEU 67 14.13 +/- 0.55 0.086% * 7.5659% (0.11 0.02 0.02) = 0.014% Distance limit 3.72 A violated in 14 structures by 0.61 A, eliminated. Peak unassigned. Peak 56 (3.48, 7.36, 120.68 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 2.49, residual support = 33.3: O T HB2 HIS 22 - HD2 HIS 22 3.79 +/- 0.18 99.992% * 99.9216% (0.92 10.00 2.49 33.31) = 100.000% kept HA LEU 63 - HD2 HIS 22 19.09 +/- 0.87 0.006% * 0.0569% (0.53 1.00 0.02 0.02) = 0.000% HA LYS+ 112 - HD2 HIS 22 22.95 +/- 1.52 0.002% * 0.0214% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.03 A, kept. Peak 57 (3.25, 7.36, 120.68 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 3.1, residual support = 33.3: O T HB3 HIS 22 - HD2 HIS 22 3.49 +/- 0.38 99.996% * 99.8217% (0.45 10.00 3.10 33.31) = 100.000% kept HD3 ARG+ 54 - HD2 HIS 22 20.23 +/- 2.13 0.004% * 0.1783% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.02 A, kept. Peak 58 (2.79, 7.36, 120.68 ppm): 5 chemical-shift based assignments, quality = 0.858, support = 0.02, residual support = 0.02: QE LYS+ 74 - HD2 HIS 22 8.42 +/- 1.40 62.328% * 29.7119% (0.92 0.02 0.02) = 72.356% kept HB3 ASP- 78 - HD2 HIS 22 10.34 +/- 1.86 20.067% * 19.5221% (0.61 0.02 0.02) = 15.306% kept QB CYS 50 - HD2 HIS 22 11.64 +/- 1.64 9.414% * 28.8658% (0.90 0.02 0.02) = 10.617% kept HB2 PHE 72 - HD2 HIS 22 12.31 +/- 0.60 7.911% * 4.9662% (0.15 0.02 0.02) = 1.535% kept HB3 ASN 69 - HD2 HIS 22 22.14 +/- 0.68 0.279% * 16.9340% (0.53 0.02 0.02) = 0.185% Distance limit 4.38 A violated in 20 structures by 3.36 A, eliminated. Peak unassigned. Peak 59 (1.16, 7.36, 120.68 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 2.14, residual support = 5.35: T QB ALA 20 - HD2 HIS 22 3.41 +/- 0.55 99.936% * 98.9678% (0.28 10.00 2.14 5.35) = 100.000% kept QG2 VAL 107 - HD2 HIS 22 16.67 +/- 1.28 0.012% * 0.3088% (0.87 1.00 0.02 0.02) = 0.000% QG2 THR 94 - HD2 HIS 22 13.57 +/- 1.41 0.046% * 0.0704% (0.20 1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 HIS 22 19.49 +/- 1.23 0.005% * 0.3435% (0.97 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - HD2 HIS 22 26.68 +/- 1.33 0.001% * 0.2303% (0.65 1.00 0.02 0.02) = 0.000% HB3 LYS+ 112 - HD2 HIS 22 25.34 +/- 1.55 0.001% * 0.0792% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.01 A, kept. Peak 60 (4.74, 7.36, 120.68 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 0.02, residual support = 0.02: HA PRO 68 - HD2 HIS 22 19.52 +/- 1.99 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.34 A violated in 20 structures by 15.18 A, eliminated. Peak unassigned. Peak 61 (4.58, 7.36, 120.68 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 2.91, residual support = 6.08: HA CYS 21 - HD2 HIS 22 3.56 +/- 0.59 99.623% * 97.1503% (0.95 2.91 6.08) = 99.999% kept HA ALA 47 - HD2 HIS 22 11.62 +/- 1.93 0.264% * 0.1964% (0.28 0.02 0.02) = 0.001% HA CYS 50 - HD2 HIS 22 14.10 +/- 1.84 0.065% * 0.6683% (0.95 0.02 0.02) = 0.000% HA TRP 49 - HD2 HIS 22 15.46 +/- 1.78 0.033% * 0.7064% (1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HD2 HIS 22 22.27 +/- 1.87 0.003% * 0.6818% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HD2 HIS 22 18.75 +/- 1.76 0.010% * 0.1398% (0.20 0.02 0.02) = 0.000% HA LYS+ 102 - HD2 HIS 22 22.91 +/- 0.96 0.002% * 0.4570% (0.65 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.01 A, kept. Peak 62 (4.13, 7.19, 127.61 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.22, residual support = 46.2: HA ASN 28 - HD1 TRP 27 4.49 +/- 0.08 94.376% * 79.4157% (1.00 3.23 46.48) = 98.994% kept HA THR 26 - HD1 TRP 27 7.59 +/- 0.27 4.176% * 18.1813% (0.28 2.65 22.20) = 1.003% kept HA LYS+ 81 - HD1 TRP 27 9.59 +/- 0.39 1.039% * 0.0976% (0.20 0.02 0.02) = 0.001% HA1 GLY 101 - HD1 TRP 27 13.14 +/- 2.36 0.249% * 0.3770% (0.76 0.02 0.02) = 0.001% HA ALA 34 - HD1 TRP 27 13.94 +/- 0.34 0.106% * 0.4554% (0.92 0.02 0.02) = 0.001% HA LEU 115 - HD1 TRP 27 20.27 +/- 0.44 0.011% * 0.4889% (0.99 0.02 0.02) = 0.000% HA GLU- 36 - HD1 TRP 27 17.06 +/- 0.37 0.031% * 0.0668% (0.14 0.02 0.02) = 0.000% HA ARG+ 54 - HD1 TRP 27 22.84 +/- 1.08 0.006% * 0.3388% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HD1 TRP 27 23.78 +/- 0.58 0.004% * 0.2992% (0.61 0.02 0.02) = 0.000% HA ALA 124 - HD1 TRP 27 27.97 +/- 0.99 0.002% * 0.2793% (0.57 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.43 A, kept. Peak 63 (3.77, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.76, residual support = 25.6: HA VAL 24 - HD1 TRP 27 2.77 +/- 0.35 99.995% * 99.4867% (1.00 4.76 25.61) = 100.000% kept HA LYS+ 38 - HD1 TRP 27 16.78 +/- 0.45 0.003% * 0.2876% (0.69 0.02 0.02) = 0.000% HA ALA 61 - HD1 TRP 27 18.57 +/- 0.46 0.001% * 0.0829% (0.20 0.02 0.02) = 0.000% HD2 PRO 68 - HD1 TRP 27 22.00 +/- 1.25 0.001% * 0.1428% (0.34 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 64 (3.58, 7.19, 127.61 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 3.66, residual support = 98.6: O T HB2 TRP 27 - HD1 TRP 27 2.61 +/- 0.01 99.981% * 99.7544% (0.65 10.00 3.66 98.60) = 100.000% kept HA THR 77 - HD1 TRP 27 10.99 +/- 0.41 0.018% * 0.1459% (0.95 1.00 0.02 0.02) = 0.000% HD2 PRO 93 - HD1 TRP 27 18.58 +/- 0.51 0.001% * 0.0998% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 65 (2.98, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.09, residual support = 98.6: O T HB3 TRP 27 - HD1 TRP 27 3.59 +/- 0.05 99.948% * 99.6316% (0.73 10.00 4.09 98.60) = 100.000% kept QE LYS+ 106 - HD1 TRP 27 14.92 +/- 1.13 0.022% * 0.1369% (1.00 1.00 0.02 0.02) = 0.000% HB3 PHE 60 - HD1 TRP 27 15.87 +/- 0.53 0.014% * 0.1267% (0.92 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HD1 TRP 27 15.45 +/- 0.43 0.016% * 0.1049% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 66 (1.08, 7.19, 127.61 ppm): 6 chemical-shift based assignments, quality = 0.761, support = 2.94, residual support = 25.5: T QG2 VAL 24 - HD1 TRP 27 2.32 +/- 0.38 87.579% * 95.9994% (0.76 10.00 2.95 25.61) = 99.551% kept QG1 VAL 24 - HD1 TRP 27 3.88 +/- 0.80 12.419% * 3.0559% (0.31 1.00 1.58 25.61) = 0.449% T QG1 VAL 107 - HD1 TRP 27 16.10 +/- 0.33 0.001% * 0.8126% (0.65 10.00 0.02 0.02) = 0.000% HG LEU 63 - HD1 TRP 27 19.41 +/- 0.94 0.000% * 0.0762% (0.61 1.00 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD1 TRP 27 25.26 +/- 0.77 0.000% * 0.0280% (0.22 1.00 0.02 0.02) = 0.000% HD3 LYS+ 112 - HD1 TRP 27 26.38 +/- 0.71 0.000% * 0.0280% (0.22 1.00 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 67 (0.60, 7.19, 127.61 ppm): 7 chemical-shift based assignments, quality = 0.803, support = 3.41, residual support = 5.28: QG1 VAL 83 - HD1 TRP 27 2.25 +/- 0.43 94.214% * 58.1545% (0.80 3.46 5.33) = 96.310% kept QD2 LEU 80 - HD1 TRP 27 4.05 +/- 0.77 5.168% * 40.5867% (0.87 2.23 4.03) = 3.687% kept QD1 LEU 73 - HD1 TRP 27 6.07 +/- 0.39 0.581% * 0.2044% (0.49 0.02 16.02) = 0.002% QG2 ILE 89 - HD1 TRP 27 9.39 +/- 0.37 0.033% * 0.0831% (0.20 0.02 0.02) = 0.000% QD1 LEU 104 - HD1 TRP 27 15.30 +/- 0.71 0.002% * 0.4162% (0.99 0.02 0.02) = 0.000% QD1 LEU 63 - HD1 TRP 27 14.74 +/- 1.01 0.002% * 0.2044% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HD1 TRP 27 18.13 +/- 0.63 0.001% * 0.3507% (0.84 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 68 (0.08, 7.19, 127.61 ppm): 3 chemical-shift based assignments, quality = 0.96, support = 0.848, residual support = 6.71: QG2 VAL 83 - HD1 TRP 27 3.35 +/- 0.63 88.606% * 41.5439% (1.00 0.75 5.33) = 85.547% kept QD2 LEU 31 - HD1 TRP 27 5.40 +/- 0.74 10.812% * 57.4625% (0.73 1.43 14.91) = 14.439% kept QD1 ILE 89 - HD1 TRP 27 8.12 +/- 0.34 0.581% * 0.9935% (0.90 0.02 0.02) = 0.013% Distance limit 3.94 A violated in 0 structures by 0.01 A, kept. Peak 69 (6.73, 6.31, 122.21 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 1.09, residual support = 98.6: O T HZ2 TRP 27 - HH2 TRP 27 2.52 +/- 0.00 99.990% * 99.5468% (0.28 10.00 1.09 98.60) = 100.000% kept HZ PHE 72 - HH2 TRP 27 11.90 +/- 0.84 0.010% * 0.4532% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 70 (6.75, 6.35, 121.95 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 1.82, residual support = 98.6: O HZ2 TRP 27 - HZ3 TRP 27 4.30 +/- 0.00 100.000% *100.0000% (0.92 1.82 98.60) = 100.000% kept Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 71 (7.32, 6.35, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 1.51, residual support = 98.6: O HE3 TRP 27 - HZ3 TRP 27 2.49 +/- 0.00 99.945% * 96.5427% (1.00 1.51 98.60) = 100.000% kept HN THR 23 - HZ3 TRP 27 9.45 +/- 0.42 0.035% * 0.7750% (0.61 0.02 1.97) = 0.000% QE PHE 95 - HZ3 TRP 27 11.20 +/- 0.64 0.013% * 0.8266% (0.65 0.02 0.02) = 0.000% HN LYS+ 81 - HZ3 TRP 27 13.84 +/- 0.59 0.004% * 0.2845% (0.22 0.02 0.02) = 0.000% HN LEU 67 - HZ3 TRP 27 14.28 +/- 0.46 0.003% * 0.3186% (0.25 0.02 0.02) = 0.000% QD PHE 55 - HZ3 TRP 27 19.38 +/- 0.58 0.000% * 1.2525% (0.98 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 72 (0.76, 6.31, 122.21 ppm): 9 chemical-shift based assignments, quality = 0.921, support = 1.2, residual support = 6.22: T QG1 VAL 43 - HH2 TRP 27 1.88 +/- 0.20 97.339% * 89.2442% (0.92 10.00 1.20 6.23) = 99.824% kept HG LEU 31 - HH2 TRP 27 4.13 +/- 0.63 1.488% * 10.1903% (0.65 1.00 1.96 14.91) = 0.174% QG1 VAL 41 - HH2 TRP 27 5.11 +/- 0.56 0.399% * 0.1603% (1.00 1.00 0.02 0.02) = 0.001% QD2 LEU 73 - HH2 TRP 27 5.03 +/- 1.14 0.758% * 0.0782% (0.49 1.00 0.02 16.02) = 0.001% QG2 VAL 18 - HH2 TRP 27 10.80 +/- 0.65 0.003% * 0.1167% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HH2 TRP 27 10.08 +/- 0.73 0.005% * 0.0447% (0.28 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HH2 TRP 27 11.91 +/- 0.83 0.002% * 0.0974% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HH2 TRP 27 10.03 +/- 0.49 0.005% * 0.0281% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HH2 TRP 27 14.53 +/- 0.64 0.001% * 0.0401% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 73 (0.76, 6.35, 121.95 ppm): 9 chemical-shift based assignments, quality = 0.907, support = 2.31, residual support = 6.62: T QG1 VAL 43 - HZ3 TRP 27 2.83 +/- 0.51 54.021% * 89.8352% (0.92 10.00 2.33 6.23) = 95.863% kept QD2 LEU 73 - HZ3 TRP 27 3.45 +/- 0.95 32.616% * 4.3033% (0.49 1.00 1.82 16.02) = 2.773% kept HG LEU 31 - HZ3 TRP 27 4.06 +/- 0.62 12.396% * 5.5663% (0.65 1.00 1.77 14.91) = 1.363% kept QG1 VAL 41 - HZ3 TRP 27 5.96 +/- 0.47 0.703% * 0.0971% (1.00 1.00 0.02 0.02) = 0.001% QG2 VAL 18 - HZ3 TRP 27 9.46 +/- 0.49 0.066% * 0.0707% (0.73 1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HZ3 TRP 27 8.11 +/- 0.70 0.157% * 0.0271% (0.28 1.00 0.02 0.02) = 0.000% QG2 THR 46 - HZ3 TRP 27 11.10 +/- 0.85 0.025% * 0.0590% (0.61 1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HZ3 TRP 27 11.53 +/- 0.49 0.013% * 0.0170% (0.18 1.00 0.02 0.02) = 0.000% QD1 ILE 56 - HZ3 TRP 27 14.65 +/- 0.61 0.004% * 0.0243% (0.25 1.00 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 74 (0.58, 6.35, 121.95 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 2.76, residual support = 16.0: T QD1 LEU 73 - HZ3 TRP 27 2.20 +/- 0.44 85.873% * 98.4015% (0.90 10.00 2.76 16.02) = 99.995% kept QG2 VAL 41 - HZ3 TRP 27 3.39 +/- 0.49 12.095% * 0.0305% (0.28 1.00 0.02 0.02) = 0.004% QD2 LEU 98 - HZ3 TRP 27 5.19 +/- 1.27 1.869% * 0.0169% (0.15 1.00 0.02 0.02) = 0.000% T QD1 LEU 63 - HZ3 TRP 27 10.07 +/- 0.89 0.013% * 0.9840% (0.90 10.00 0.02 0.02) = 0.000% QD2 LEU 80 - HZ3 TRP 27 7.64 +/- 0.61 0.061% * 0.0577% (0.53 1.00 0.02 4.03) = 0.000% T QD1 LEU 104 - HZ3 TRP 27 11.17 +/- 0.81 0.010% * 0.3387% (0.31 10.00 0.02 0.02) = 0.000% QD1 LEU 80 - HZ3 TRP 27 8.54 +/- 1.52 0.073% * 0.0169% (0.15 1.00 0.02 4.03) = 0.000% QD2 LEU 63 - HZ3 TRP 27 11.30 +/- 0.71 0.006% * 0.0916% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HZ3 TRP 27 14.42 +/- 0.69 0.001% * 0.0621% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 75 (0.08, 6.35, 121.95 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 2.6, residual support = 14.9: T QD2 LEU 31 - HZ3 TRP 27 2.31 +/- 0.32 99.445% * 99.7565% (0.76 10.00 2.60 14.91) = 99.999% kept QG2 VAL 83 - HZ3 TRP 27 6.04 +/- 0.48 0.474% * 0.1302% (1.00 1.00 0.02 5.33) = 0.001% QD1 ILE 89 - HZ3 TRP 27 8.07 +/- 0.40 0.081% * 0.1132% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 76 (0.08, 6.31, 122.21 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 1.71, residual support = 14.9: QD2 LEU 31 - HH2 TRP 27 2.37 +/- 0.42 98.517% * 97.2294% (0.76 1.71 14.91) = 99.978% kept QG2 VAL 83 - HH2 TRP 27 5.58 +/- 0.58 1.258% * 1.4821% (1.00 0.02 5.33) = 0.019% QD1 ILE 89 - HH2 TRP 27 7.14 +/- 0.40 0.225% * 1.2885% (0.87 0.02 0.02) = 0.003% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 77 (0.58, 6.31, 122.21 ppm): 8 chemical-shift based assignments, quality = 0.986, support = 1.74, residual support = 15.8: QD1 LEU 73 - HH2 TRP 27 4.23 +/- 0.49 9.866% * 95.6744% (1.00 1.77 16.02) = 98.593% kept QG2 VAL 41 - HH2 TRP 27 2.73 +/- 0.57 88.842% * 0.1469% (0.14 0.02 0.02) = 1.363% kept QD2 LEU 80 - HH2 TRP 27 8.31 +/- 0.65 0.196% * 0.8295% (0.76 0.02 4.03) = 0.017% QG1 VAL 83 - HH2 TRP 27 6.58 +/- 0.78 0.969% * 0.1675% (0.15 0.02 5.33) = 0.017% QD1 LEU 63 - HH2 TRP 27 10.13 +/- 0.97 0.044% * 1.0831% (1.00 0.02 0.02) = 0.005% QD1 LEU 104 - HH2 TRP 27 10.03 +/- 0.74 0.055% * 0.5711% (0.53 0.02 0.02) = 0.003% QD2 LEU 63 - HH2 TRP 27 11.36 +/- 0.82 0.021% * 0.6584% (0.61 0.02 0.02) = 0.001% QD2 LEU 115 - HH2 TRP 27 14.29 +/- 0.68 0.006% * 0.8692% (0.80 0.02 0.02) = 0.001% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 78 (6.31, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.09, residual support = 98.6: O T HH2 TRP 27 - HZ2 TRP 27 2.52 +/- 0.00 100.000% *100.0000% (0.99 10.00 1.09 98.60) = 100.000% kept Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 79 (7.62, 6.75, 114.38 ppm): 5 chemical-shift based assignments, quality = 0.979, support = 0.773, residual support = 6.76: HZ2 TRP 87 - HZ2 TRP 27 2.14 +/- 0.27 99.542% * 24.7522% (0.98 0.75 6.24) = 98.714% kept HD21 ASN 28 - HZ2 TRP 27 5.85 +/- 0.47 0.431% * 74.4994% (0.87 2.55 46.48) = 1.286% kept QE PHE 60 - HZ2 TRP 27 9.46 +/- 1.09 0.026% * 0.4626% (0.69 0.02 0.02) = 0.000% HN LEU 63 - HZ2 TRP 27 16.83 +/- 0.54 0.001% * 0.1679% (0.25 0.02 0.02) = 0.000% HN ILE 56 - HZ2 TRP 27 19.63 +/- 0.72 0.000% * 0.1179% (0.18 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 80 (10.20, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 1.2, residual support = 98.6: O HE1 TRP 27 - HZ2 TRP 27 2.85 +/- 0.00 100.000% *100.0000% (0.90 1.20 98.60) = 100.000% kept Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 81 (10.57, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.923, support = 2.0, residual support = 6.24: HE1 TRP 87 - HZ2 TRP 27 3.98 +/- 0.43 100.000% *100.0000% (0.92 2.00 6.24) = 100.000% kept Distance limit 4.09 A violated in 0 structures by 0.04 A, kept. Peak 82 (0.05, 6.75, 114.38 ppm): 2 chemical-shift based assignments, quality = 0.686, support = 2.42, residual support = 10.7: T QD2 LEU 31 - HZ2 TRP 27 3.32 +/- 0.44 49.633% * 51.7347% (0.49 10.00 3.75 14.91) = 51.368% kept T QG2 VAL 43 - HZ2 TRP 27 3.46 +/- 0.71 50.367% * 48.2653% (0.90 10.00 1.01 6.23) = 48.632% kept Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 83 (0.08, 6.86, 131.77 ppm): 3 chemical-shift based assignments, quality = 0.898, support = 1.57, residual support = 8.76: T QD1 ILE 89 - QD PHE 45 2.75 +/- 0.11 91.281% * 86.1053% (0.90 10.00 1.56 8.86) = 98.514% kept QG2 VAL 83 - QD PHE 45 4.18 +/- 0.38 8.589% * 13.8054% (1.00 1.00 2.25 2.39) = 1.486% kept QD2 LEU 31 - QD PHE 45 8.23 +/- 0.34 0.130% * 0.0892% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 84 (0.09, 6.68, 130.18 ppm): 3 chemical-shift based assignments, quality = 0.974, support = 2.37, residual support = 4.97: QG2 VAL 83 - QE PHE 45 2.28 +/- 0.36 68.363% * 40.8285% (0.98 2.00 2.39) = 60.065% kept QD1 ILE 89 - QE PHE 45 2.64 +/- 0.14 31.496% * 58.9190% (0.97 2.93 8.86) = 39.935% kept QD2 LEU 31 - QE PHE 45 6.70 +/- 0.35 0.141% * 0.2525% (0.61 0.02 0.02) = 0.001% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 85 (0.44, 6.86, 131.77 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 2.96, residual support = 18.0: T QG1 VAL 75 - QD PHE 45 2.39 +/- 0.36 99.937% * 99.9034% (1.00 10.00 2.96 17.98) = 100.000% kept QD1 LEU 115 - QD PHE 45 9.78 +/- 1.55 0.063% * 0.0966% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 86 (1.00, 6.86, 131.77 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 2.0, residual support = 18.0: T HB VAL 75 - QD PHE 45 3.12 +/- 0.15 99.137% * 99.7392% (0.99 10.00 2.00 17.98) = 100.000% kept HG3 LYS+ 74 - QD PHE 45 7.68 +/- 0.43 0.491% * 0.0378% (0.38 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QD PHE 45 9.51 +/- 0.29 0.131% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% QD2 LEU 40 - QD PHE 45 10.68 +/- 0.54 0.067% * 0.0651% (0.65 1.00 0.02 0.02) = 0.000% QD1 ILE 119 - QD PHE 45 10.05 +/- 0.80 0.119% * 0.0343% (0.34 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - QD PHE 45 12.08 +/- 0.74 0.032% * 0.0610% (0.61 1.00 0.02 0.02) = 0.000% HB2 LEU 104 - QD PHE 45 12.71 +/- 0.16 0.022% * 0.0136% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 87 (1.32, 6.86, 131.77 ppm): 9 chemical-shift based assignments, quality = 0.633, support = 2.32, residual support = 8.77: T QG2 THR 77 - QD PHE 45 3.14 +/- 0.19 86.391% * 76.1631% (0.65 10.00 2.25 8.62) = 96.940% kept T HB3 ASP- 44 - QD PHE 45 4.63 +/- 0.11 8.904% * 23.2995% (0.20 10.00 4.41 13.48) = 3.056% kept HB3 LEU 80 - QD PHE 45 5.52 +/- 0.83 4.206% * 0.0442% (0.38 1.00 0.02 0.02) = 0.003% QB ALA 88 - QD PHE 45 7.74 +/- 0.21 0.404% * 0.1136% (0.97 1.00 0.02 0.02) = 0.001% HB2 LEU 63 - QD PHE 45 10.98 +/- 0.34 0.051% * 0.0327% (0.28 1.00 0.02 0.02) = 0.000% HB2 LEU 31 - QD PHE 45 12.43 +/- 0.45 0.023% * 0.0619% (0.53 1.00 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD PHE 45 13.59 +/- 0.54 0.014% * 0.0714% (0.61 1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD PHE 45 16.21 +/- 0.37 0.005% * 0.1021% (0.87 1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD PHE 45 20.16 +/- 0.40 0.001% * 0.1114% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.00 A, kept. Peak 88 (1.20, 6.86, 131.77 ppm): 6 chemical-shift based assignments, quality = 0.755, support = 0.75, residual support = 25.4: QG2 THR 94 - QD PHE 45 3.98 +/- 0.44 78.915% * 67.1270% (0.80 0.75 27.14) = 90.733% kept HG12 ILE 89 - QD PHE 45 5.08 +/- 0.16 20.897% * 25.8744% (0.31 0.75 8.86) = 9.261% kept HB3 LEU 71 - QD PHE 45 12.53 +/- 0.48 0.093% * 2.2157% (0.99 0.02 0.02) = 0.004% HD2 LYS+ 112 - QD PHE 45 15.80 +/- 0.82 0.022% * 2.2355% (1.00 0.02 0.02) = 0.001% HG3 LYS+ 111 - QD PHE 45 13.56 +/- 0.54 0.054% * 0.8390% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 112 - QD PHE 45 16.13 +/- 0.61 0.019% * 1.7084% (0.76 0.02 0.02) = 0.001% Distance limit 4.01 A violated in 0 structures by 0.05 A, kept. Peak 89 (0.45, 6.68, 130.18 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 2.31, residual support = 18.0: T QG1 VAL 75 - QE PHE 45 2.48 +/- 0.27 99.969% * 99.9191% (0.90 10.00 2.31 17.98) = 100.000% kept QD1 LEU 115 - QE PHE 45 11.06 +/- 1.64 0.031% * 0.0809% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 90 (1.75, 6.68, 130.18 ppm): 6 chemical-shift based assignments, quality = 0.564, support = 0.534, residual support = 7.21: HB ILE 89 - QE PHE 45 3.41 +/- 0.36 7.676% * 93.6558% (0.61 0.65 8.86) = 81.411% kept HB VAL 43 - QE PHE 45 2.07 +/- 0.47 92.271% * 1.7783% (0.38 0.02 0.02) = 18.582% kept QD LYS+ 81 - QE PHE 45 8.44 +/- 0.52 0.033% * 1.4625% (0.31 0.02 0.02) = 0.005% QG1 ILE 56 - QE PHE 45 9.97 +/- 0.72 0.016% * 0.7311% (0.15 0.02 0.02) = 0.001% HB2 LYS+ 99 - QE PHE 45 13.67 +/- 0.33 0.002% * 1.3174% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE PHE 45 13.55 +/- 0.51 0.002% * 1.0549% (0.22 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 91 (1.95, 6.68, 130.18 ppm): 6 chemical-shift based assignments, quality = 0.448, support = 2.0, residual support = 9.79: HB3 MET 96 - QE PHE 45 3.63 +/- 0.35 99.798% * 93.6218% (0.45 2.00 9.79) = 99.997% kept HB VAL 18 - QE PHE 45 11.74 +/- 0.97 0.115% * 1.4344% (0.69 0.02 0.02) = 0.002% HB2 LEU 40 - QE PHE 45 13.53 +/- 0.37 0.042% * 1.7443% (0.84 0.02 0.02) = 0.001% HB3 ARG+ 54 - QE PHE 45 16.65 +/- 0.60 0.013% * 1.9277% (0.92 0.02 0.02) = 0.000% HB2 LEU 67 - QE PHE 45 15.00 +/- 0.95 0.025% * 0.8585% (0.41 0.02 0.02) = 0.000% HB3 GLU- 14 - QE PHE 45 18.32 +/- 1.02 0.008% * 0.4133% (0.20 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.00 A, kept. Peak 92 (2.24, 6.68, 130.18 ppm): 10 chemical-shift based assignments, quality = 0.222, support = 1.97, residual support = 9.78: T HB2 MET 96 - QE PHE 45 3.56 +/- 0.26 91.339% * 89.0937% (0.22 10.00 1.97 9.79) = 99.930% kept HB3 ASP- 76 - QE PHE 45 8.44 +/- 0.27 0.569% * 8.4424% (0.73 1.00 0.57 0.02) = 0.059% QG GLN 90 - QE PHE 45 6.13 +/- 1.19 7.610% * 0.0904% (0.22 1.00 0.02 0.02) = 0.008% T HB3 PHE 72 - QE PHE 45 10.25 +/- 0.71 0.183% * 0.7112% (0.18 10.00 0.02 0.02) = 0.002% HG3 MET 92 - QE PHE 45 11.55 +/- 0.76 0.086% * 0.3919% (0.97 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE PHE 45 11.61 +/- 0.45 0.078% * 0.3749% (0.92 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 45 12.51 +/- 0.63 0.056% * 0.3642% (0.90 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QE PHE 45 12.26 +/- 0.64 0.058% * 0.2137% (0.53 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE PHE 45 16.60 +/- 0.40 0.010% * 0.2627% (0.65 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 45 16.41 +/- 1.09 0.012% * 0.0550% (0.14 1.00 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 93 (6.37, 6.68, 130.18 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 1.0, residual support = 77.2: O T HZ PHE 45 - QE PHE 45 2.18 +/- 0.00 99.786% * 99.7396% (0.53 10.00 1.00 77.19) = 99.999% kept HZ3 TRP 27 - QE PHE 45 6.26 +/- 0.54 0.214% * 0.2604% (0.69 1.00 0.02 0.02) = 0.001% Distance limit 3.32 A violated in 0 structures by 0.00 A, kept. Peak 94 (6.84, 6.68, 130.18 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.22, residual support = 77.2: O QD PHE 45 - QE PHE 45 2.23 +/- 0.00 99.997% * 98.1510% (0.65 3.22 77.19) = 100.000% kept HD2 HIS 122 - QE PHE 45 13.20 +/- 0.52 0.002% * 0.8451% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - QE PHE 45 19.22 +/- 0.71 0.000% * 0.8174% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - QE PHE 45 18.13 +/- 1.31 0.000% * 0.1865% (0.20 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 95 (1.94, 6.86, 131.77 ppm): 7 chemical-shift based assignments, quality = 0.801, support = 2.0, residual support = 9.79: HB3 MET 96 - QD PHE 45 4.61 +/- 0.07 99.032% * 96.5080% (0.80 2.00 9.79) = 99.995% kept HB VAL 18 - QD PHE 45 10.93 +/- 0.84 0.628% * 0.4111% (0.34 0.02 0.02) = 0.003% HB2 LEU 40 - QD PHE 45 14.41 +/- 0.39 0.108% * 1.2052% (1.00 0.02 0.02) = 0.001% HB3 ARG+ 54 - QD PHE 45 14.48 +/- 0.60 0.108% * 0.7310% (0.61 0.02 0.02) = 0.001% HB2 LEU 67 - QD PHE 45 14.94 +/- 0.98 0.093% * 0.1860% (0.15 0.02 0.02) = 0.000% HB3 GLU- 14 - QD PHE 45 18.55 +/- 1.00 0.025% * 0.5867% (0.49 0.02 0.02) = 0.000% HG3 MET 11 - QD PHE 45 25.37 +/- 3.29 0.005% * 0.3720% (0.31 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.27 A, kept. Peak 96 (2.22, 6.86, 131.77 ppm): 9 chemical-shift based assignments, quality = 0.87, support = 1.94, residual support = 9.23: HB2 MET 96 - QD PHE 45 4.94 +/- 0.12 86.914% * 63.6102% (0.87 2.00 9.79) = 94.253% kept HB3 ASP- 76 - QD PHE 45 7.15 +/- 0.30 9.913% * 33.9087% (0.92 1.00 0.02) = 5.731% kept HG3 MET 92 - QD PHE 45 9.65 +/- 0.84 1.883% * 0.2501% (0.34 0.02 0.02) = 0.008% HB2 ASP- 105 - QD PHE 45 11.70 +/- 0.30 0.502% * 0.5325% (0.73 0.02 0.02) = 0.005% HB VAL 70 - QD PHE 45 13.54 +/- 0.34 0.209% * 0.3288% (0.45 0.02 0.02) = 0.001% QG GLN 17 - QD PHE 45 14.00 +/- 0.72 0.179% * 0.2752% (0.38 0.02 0.02) = 0.001% HB2 GLU- 25 - QD PHE 45 13.87 +/- 0.53 0.185% * 0.2039% (0.28 0.02 0.02) = 0.001% HB2 GLU- 29 - QD PHE 45 13.96 +/- 0.61 0.178% * 0.1829% (0.25 0.02 0.02) = 0.001% HG2 GLU- 100 - QD PHE 45 18.19 +/- 0.42 0.036% * 0.7077% (0.97 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.29 A, kept. Peak 97 (2.43, 6.86, 131.77 ppm): 6 chemical-shift based assignments, quality = 0.801, support = 4.62, residual support = 77.2: O T HB3 PHE 45 - QD PHE 45 2.28 +/- 0.00 99.905% * 99.5701% (0.80 10.00 4.62 77.19) = 100.000% kept HB3 ASP- 86 - QD PHE 45 8.15 +/- 0.36 0.049% * 0.1079% (0.87 1.00 0.02 0.02) = 0.000% HB VAL 107 - QD PHE 45 8.45 +/- 0.44 0.041% * 0.0467% (0.38 1.00 0.02 0.02) = 0.000% QE LYS+ 112 - QD PHE 45 12.77 +/- 0.49 0.003% * 0.0996% (0.80 1.00 0.02 0.02) = 0.000% HG2 GLU- 29 - QD PHE 45 15.58 +/- 0.41 0.001% * 0.1200% (0.97 1.00 0.02 0.02) = 0.000% HB3 ASP- 62 - QD PHE 45 14.40 +/- 0.30 0.002% * 0.0557% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 98 (3.06, 6.86, 131.77 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 3.92, residual support = 77.2: O T HB2 PHE 45 - QD PHE 45 2.67 +/- 0.02 99.803% * 99.8423% (0.97 10.00 3.92 77.19) = 100.000% kept HB2 CYS 21 - QD PHE 45 7.70 +/- 0.55 0.192% * 0.0544% (0.53 1.00 0.02 0.02) = 0.000% QE LYS+ 111 - QD PHE 45 13.85 +/- 0.49 0.005% * 0.1032% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 99 (3.95, 6.86, 131.77 ppm): 12 chemical-shift based assignments, quality = 0.687, support = 2.96, residual support = 27.1: HB THR 94 - QD PHE 45 4.00 +/- 0.35 95.649% * 93.8952% (0.69 2.96 27.14) = 99.972% kept QB SER 85 - QD PHE 45 7.81 +/- 0.35 1.951% * 0.8745% (0.95 0.02 0.02) = 0.019% QB SER 48 - QD PHE 45 9.61 +/- 0.60 0.612% * 0.7403% (0.80 0.02 0.02) = 0.005% HA ALA 88 - QD PHE 45 8.41 +/- 0.32 1.316% * 0.1426% (0.15 0.02 0.02) = 0.002% HD2 PRO 52 - QD PHE 45 10.81 +/- 0.21 0.265% * 0.2853% (0.31 0.02 0.02) = 0.001% HA2 GLY 51 - QD PHE 45 13.93 +/- 0.26 0.058% * 0.4864% (0.53 0.02 0.02) = 0.000% HA LYS+ 65 - QD PHE 45 16.38 +/- 0.37 0.023% * 0.8291% (0.90 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 45 17.10 +/- 0.50 0.017% * 0.8922% (0.97 0.02 0.02) = 0.000% QB SER 117 - QD PHE 45 14.15 +/- 0.28 0.053% * 0.2570% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - QD PHE 45 17.79 +/- 0.57 0.014% * 0.8745% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 45 17.41 +/- 0.43 0.015% * 0.5607% (0.61 0.02 0.02) = 0.000% HA GLN 32 - QD PHE 45 16.02 +/- 0.43 0.026% * 0.1619% (0.18 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.05 A, kept. Peak 100 (4.31, 6.86, 131.77 ppm): 10 chemical-shift based assignments, quality = 0.341, support = 3.81, residual support = 13.5: HA ASP- 44 - QD PHE 45 2.64 +/- 0.10 97.885% * 92.7679% (0.34 3.81 13.48) = 99.990% kept HB THR 77 - QD PHE 45 5.29 +/- 0.30 1.755% * 0.3972% (0.28 0.02 8.62) = 0.008% HA ASP- 86 - QD PHE 45 9.35 +/- 0.29 0.052% * 1.4004% (0.98 0.02 0.02) = 0.001% HA SER 85 - QD PHE 45 7.72 +/- 0.44 0.174% * 0.3972% (0.28 0.02 0.02) = 0.001% HA TRP 87 - QD PHE 45 8.18 +/- 0.16 0.115% * 0.2204% (0.15 0.02 0.02) = 0.000% HA LEU 104 - QD PHE 45 14.28 +/- 0.15 0.004% * 1.1934% (0.84 0.02 0.02) = 0.000% HA ILE 103 - QD PHE 45 11.46 +/- 0.25 0.015% * 0.2827% (0.20 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 45 19.10 +/- 0.68 0.001% * 1.4256% (1.00 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 45 23.17 +/- 1.90 0.000% * 1.3788% (0.97 0.02 0.02) = 0.000% HA MET 11 - QD PHE 45 25.16 +/- 3.07 0.000% * 0.5362% (0.38 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 101 (4.88, 6.86, 131.77 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 4.62, residual support = 77.2: HA PHE 45 - QD PHE 45 3.13 +/- 0.07 99.038% * 96.5639% (0.25 4.62 77.19) = 99.995% kept HA MET 92 - QD PHE 45 7.64 +/- 1.12 0.897% * 0.4179% (0.25 0.02 0.02) = 0.004% HA VAL 41 - QD PHE 45 10.76 +/- 0.17 0.061% * 1.3421% (0.80 0.02 0.02) = 0.001% HA HIS 122 - QD PHE 45 16.32 +/- 0.46 0.005% * 1.6761% (1.00 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 102 (8.76, 6.86, 131.77 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 4.89, residual support = 74.9: HN PHE 45 - QD PHE 45 2.20 +/- 0.19 95.298% * 55.9915% (0.45 4.93 77.19) = 96.334% kept HN ASP- 44 - QD PHE 45 3.82 +/- 0.24 4.677% * 43.4144% (0.45 3.83 13.48) = 3.666% kept HN ALA 110 - QD PHE 45 9.09 +/- 0.47 0.021% * 0.3477% (0.69 0.02 0.02) = 0.000% HN GLU- 25 - QD PHE 45 11.97 +/- 0.45 0.004% * 0.2464% (0.49 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 103 (6.68, 6.38, 129.17 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 77.2: O QE PHE 45 - HZ PHE 45 2.18 +/- 0.00 99.994% * 97.6566% (0.98 1.00 77.19) = 100.000% kept QD PHE 72 - HZ PHE 45 11.29 +/- 0.52 0.005% * 1.7284% (0.87 0.02 0.02) = 0.000% HD22 ASN 69 - HZ PHE 45 20.04 +/- 1.20 0.000% * 0.6150% (0.31 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 104 (6.61, 7.35, 128.88 ppm): 3 chemical-shift based assignments, quality = 0.538, support = 4.29, residual support = 55.9: HN TRP 49 - HD1 TRP 49 1.77 +/- 0.07 83.423% * 35.0181% (0.38 4.65 75.38) = 73.133% kept HN CYS 50 - HD1 TRP 49 2.52 +/- 0.54 16.577% * 64.7386% (0.98 3.29 2.86) = 26.867% kept HN VAL 83 - HD1 TRP 49 16.06 +/- 0.55 0.000% * 0.2433% (0.61 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 105 (11.09, 7.35, 128.88 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 2.03, residual support = 75.4: O HE1 TRP 49 - HD1 TRP 49 2.64 +/- 0.00 100.000% *100.0000% (0.84 2.03 75.38) = 100.000% kept Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 107 (7.16, 7.49, 115.54 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 1.0, residual support = 75.4: O HH2 TRP 49 - HZ2 TRP 49 2.52 +/- 0.00 99.999% * 98.0741% (0.41 1.00 75.38) = 100.000% kept QD PHE 97 - HZ2 TRP 49 18.23 +/- 0.78 0.001% * 0.7362% (0.15 0.02 0.02) = 0.000% HE21 GLN 30 - HZ2 TRP 49 23.11 +/- 1.48 0.000% * 1.1897% (0.25 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 108 (11.08, 7.49, 115.54 ppm): 1 chemical-shift based assignment, quality = 0.526, support = 1.0, residual support = 75.4: O HE1 TRP 49 - HZ2 TRP 49 2.85 +/- 0.00 100.000% *100.0000% (0.53 1.00 75.38) = 100.000% kept Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 109 (7.49, 7.18, 125.21 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 1.0, residual support = 75.4: O HZ2 TRP 49 - HH2 TRP 49 2.52 +/- 0.00 100.000% * 98.7227% (1.00 1.00 75.38) = 100.000% kept HN LYS+ 121 - HH2 TRP 49 24.39 +/- 0.91 0.000% * 1.2773% (0.65 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 110 (0.08, 6.38, 129.17 ppm): 3 chemical-shift based assignments, quality = 0.964, support = 1.14, residual support = 3.52: QG2 VAL 83 - HZ PHE 45 2.04 +/- 0.29 86.206% * 42.6724% (0.99 1.04 2.39) = 82.553% kept QD1 ILE 89 - HZ PHE 45 2.93 +/- 0.25 13.720% * 56.6635% (0.84 1.64 8.86) = 17.446% kept QD2 LEU 31 - HZ PHE 45 7.06 +/- 0.41 0.074% * 0.6641% (0.80 0.02 0.02) = 0.001% Distance limit 4.22 A violated in 0 structures by 0.00 A, kept. Peak 111 (3.70, 7.35, 128.88 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 3.76, residual support = 75.4: O T HB2 TRP 49 - HD1 TRP 49 3.91 +/- 0.01 99.696% * 99.5547% (0.65 10.00 3.76 75.38) = 100.000% kept HA VAL 75 - HD1 TRP 49 12.21 +/- 0.25 0.109% * 0.0871% (0.57 1.00 0.02 0.02) = 0.000% HA ALA 84 - HD1 TRP 49 13.54 +/- 0.37 0.059% * 0.0690% (0.45 1.00 0.02 0.02) = 0.000% HA2 GLY 109 - HD1 TRP 49 12.83 +/- 0.89 0.089% * 0.0428% (0.28 1.00 0.02 0.02) = 0.000% HD3 PRO 58 - HD1 TRP 49 14.52 +/- 0.87 0.041% * 0.0475% (0.31 1.00 0.02 0.02) = 0.000% HA ILE 119 - HD1 TRP 49 22.40 +/- 0.86 0.003% * 0.1117% (0.73 1.00 0.02 0.02) = 0.000% HA THR 118 - HD1 TRP 49 23.69 +/- 0.83 0.002% * 0.0871% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 112 (3.15, 7.35, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 3.76, residual support = 75.4: O T HB3 TRP 49 - HD1 TRP 49 3.09 +/- 0.11 99.996% * 99.9191% (0.90 10.00 3.76 75.38) = 100.000% kept HB3 PHE 59 - HD1 TRP 49 16.72 +/- 0.78 0.004% * 0.0809% (0.73 1.00 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 113 (0.38, 7.35, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 3.98, residual support = 17.1: QB ALA 47 - HD1 TRP 49 1.96 +/- 0.31 99.999% * 99.0756% (0.84 3.98 17.06) = 100.000% kept QG1 VAL 42 - HD1 TRP 49 15.84 +/- 0.46 0.000% * 0.4331% (0.73 0.02 0.02) = 0.000% QB ALA 64 - HD1 TRP 49 17.06 +/- 0.63 0.000% * 0.2674% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HD1 TRP 49 17.31 +/- 1.05 0.000% * 0.2239% (0.38 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 118 (1.84, 7.49, 115.54 ppm): 13 chemical-shift based assignments, quality = 0.867, support = 0.75, residual support = 3.49: HB3 PRO 52 - HZ2 TRP 49 4.19 +/- 0.05 98.926% * 69.1350% (0.87 1.00 0.75 3.49) = 99.980% kept HG2 ARG+ 54 - HZ2 TRP 49 9.77 +/- 0.47 0.649% * 1.4599% (0.69 1.00 0.02 0.02) = 0.014% HB3 GLN 90 - HZ2 TRP 49 11.34 +/- 0.82 0.283% * 0.9529% (0.45 1.00 0.02 0.02) = 0.004% QB LYS+ 81 - HZ2 TRP 49 13.94 +/- 0.60 0.076% * 0.7977% (0.38 1.00 0.02 0.02) = 0.001% T HG LEU 123 - HZ2 TRP 49 25.54 +/- 1.28 0.002% * 18.4360% (0.87 10.00 0.02 0.02) = 0.001% QB LYS+ 106 - HZ2 TRP 49 15.41 +/- 0.69 0.042% * 0.7250% (0.34 1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HZ2 TRP 49 21.87 +/- 0.80 0.005% * 1.3749% (0.65 1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HZ2 TRP 49 23.09 +/- 0.71 0.004% * 1.2891% (0.61 1.00 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 49 24.02 +/- 0.76 0.003% * 1.5433% (0.73 1.00 0.02 0.02) = 0.000% HB VAL 41 - HZ2 TRP 49 24.22 +/- 0.63 0.003% * 0.9529% (0.45 1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HZ2 TRP 49 22.52 +/- 0.64 0.004% * 0.5909% (0.28 1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 49 26.74 +/- 0.52 0.001% * 1.1182% (0.53 1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 49 30.00 +/- 1.61 0.001% * 1.6243% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.14 A, kept. Peak 119 (0.38, 7.49, 115.54 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 2.15, residual support = 17.1: QB ALA 47 - HZ2 TRP 49 4.15 +/- 0.17 99.892% * 98.1081% (0.69 2.15 17.06) = 99.999% kept QG1 VAL 42 - HZ2 TRP 49 15.99 +/- 0.46 0.032% * 0.7532% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 112 - HZ2 TRP 49 14.60 +/- 1.01 0.060% * 0.3317% (0.25 0.02 0.02) = 0.000% QB ALA 64 - HZ2 TRP 49 17.96 +/- 0.58 0.016% * 0.8069% (0.61 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.18 A, kept. Peak 120 (2.30, 7.18, 125.21 ppm): 10 chemical-shift based assignments, quality = 0.338, support = 0.744, residual support = 3.47: HG2 PRO 52 - HH2 TRP 49 3.60 +/- 0.69 89.243% * 73.0242% (0.34 0.75 3.49) = 99.190% kept HG2 MET 92 - HH2 TRP 49 6.20 +/- 0.97 10.690% * 4.9520% (0.87 0.02 0.02) = 0.806% QG GLU- 114 - HH2 TRP 49 14.19 +/- 1.22 0.043% * 4.5712% (0.80 0.02 0.02) = 0.003% HB2 GLU- 79 - HH2 TRP 49 17.24 +/- 0.62 0.010% * 4.1454% (0.73 0.02 0.02) = 0.001% HB2 ASP- 44 - HH2 TRP 49 16.92 +/- 0.43 0.012% * 0.9998% (0.18 0.02 0.02) = 0.000% QG GLU- 15 - HH2 TRP 49 27.14 +/- 1.11 0.001% * 1.4235% (0.25 0.02 0.02) = 0.000% QB MET 11 - HH2 TRP 49 34.40 +/- 3.45 0.000% * 3.9214% (0.69 0.02 0.02) = 0.000% QG GLU- 14 - HH2 TRP 49 27.29 +/- 1.57 0.001% * 0.8808% (0.15 0.02 0.02) = 0.000% HG3 GLU- 36 - HH2 TRP 49 37.57 +/- 0.61 0.000% * 4.9520% (0.87 0.02 0.02) = 0.000% HG3 GLU- 25 - HH2 TRP 49 30.59 +/- 0.47 0.000% * 1.1298% (0.20 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.08 A, kept. Peak 121 (1.84, 7.18, 125.21 ppm): 13 chemical-shift based assignments, quality = 0.867, support = 2.0, residual support = 3.49: HB3 PRO 52 - HH2 TRP 49 3.94 +/- 0.28 99.120% * 92.8146% (0.87 2.00 3.49) = 99.993% kept HG2 ARG+ 54 - HH2 TRP 49 9.14 +/- 0.62 0.760% * 0.7350% (0.69 0.02 0.02) = 0.006% HB3 GLN 90 - HH2 TRP 49 13.59 +/- 0.95 0.068% * 0.4797% (0.45 0.02 0.02) = 0.000% QB LYS+ 81 - HH2 TRP 49 16.10 +/- 0.58 0.024% * 0.4016% (0.38 0.02 0.02) = 0.000% QB LYS+ 106 - HH2 TRP 49 16.93 +/- 0.69 0.017% * 0.3650% (0.34 0.02 0.02) = 0.000% HB3 ASP- 105 - HH2 TRP 49 23.23 +/- 0.76 0.003% * 0.6922% (0.65 0.02 0.02) = 0.000% HG LEU 123 - HH2 TRP 49 26.19 +/- 1.25 0.001% * 0.9281% (0.87 0.02 0.02) = 0.000% HG12 ILE 103 - HH2 TRP 49 25.09 +/- 0.76 0.002% * 0.6490% (0.61 0.02 0.02) = 0.000% HB ILE 103 - HH2 TRP 49 25.92 +/- 0.81 0.001% * 0.7770% (0.73 0.02 0.02) = 0.000% QB LYS+ 66 - HH2 TRP 49 23.21 +/- 0.77 0.003% * 0.2975% (0.28 0.02 0.02) = 0.000% HB VAL 41 - HH2 TRP 49 26.21 +/- 0.60 0.001% * 0.4797% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HH2 TRP 49 28.53 +/- 0.47 0.001% * 0.5629% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HH2 TRP 49 31.08 +/- 1.53 0.000% * 0.8177% (0.76 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.05 A, kept. Peak 122 (3.36, 7.32, 132.31 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 2.37, residual support = 19.6: O QB PHE 55 - QD PHE 55 2.14 +/- 0.00 99.708% * 94.3195% (0.25 2.37 19.60) = 99.995% kept HD2 ARG+ 54 - QD PHE 55 6.26 +/- 0.67 0.201% * 1.9330% (0.61 0.02 3.02) = 0.004% HB3 CYS 53 - QD PHE 55 7.94 +/- 0.69 0.047% * 1.6767% (0.53 0.02 0.02) = 0.001% HD3 PRO 93 - QD PHE 55 8.10 +/- 0.93 0.044% * 1.0871% (0.34 0.02 0.02) = 0.001% HD3 PRO 68 - QD PHE 55 18.97 +/- 1.12 0.000% * 0.9837% (0.31 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 123 (4.46, 7.32, 132.31 ppm): 6 chemical-shift based assignments, quality = 0.847, support = 1.74, residual support = 18.2: HA PHE 55 - QD PHE 55 3.18 +/- 0.24 92.845% * 47.9424% (0.84 1.75 19.60) = 92.554% kept HA ALA 110 - QD PHE 55 5.13 +/- 0.59 7.036% * 50.8919% (1.00 1.56 0.55) = 7.446% kept HA VAL 107 - QD PHE 55 10.59 +/- 0.58 0.078% * 0.2236% (0.34 0.02 0.02) = 0.000% HA GLN 90 - QD PHE 55 15.62 +/- 0.95 0.009% * 0.6327% (0.97 0.02 0.02) = 0.000% HA ALA 91 - QD PHE 55 13.00 +/- 1.19 0.026% * 0.1460% (0.22 0.02 0.02) = 0.000% HA VAL 42 - QD PHE 55 16.35 +/- 0.53 0.006% * 0.1635% (0.25 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 124 (1.43, 7.32, 132.31 ppm): 14 chemical-shift based assignments, quality = 0.789, support = 0.457, residual support = 0.537: QB ALA 110 - QD PHE 55 3.86 +/- 0.45 91.331% * 44.8451% (0.80 1.00 0.46 0.55) = 97.693% kept HB3 LEU 115 - QD PHE 55 6.26 +/- 0.85 7.590% * 12.1654% (0.31 1.00 0.32 0.02) = 2.202% kept T QG LYS+ 66 - QD PHE 55 13.22 +/- 1.22 0.093% * 22.9878% (0.95 10.00 0.02 0.02) = 0.051% QB ALA 61 - QD PHE 55 9.03 +/- 0.76 0.873% * 2.3452% (0.97 1.00 0.02 0.02) = 0.049% T HG LEU 67 - QD PHE 55 18.15 +/- 2.06 0.014% * 5.4102% (0.22 10.00 0.02 0.02) = 0.002% HB3 LEU 67 - QD PHE 55 18.00 +/- 0.78 0.011% * 2.4301% (1.00 1.00 0.02 0.02) = 0.001% HG LEU 73 - QD PHE 55 18.56 +/- 0.68 0.009% * 1.9459% (0.80 1.00 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD PHE 55 15.22 +/- 0.75 0.032% * 0.4256% (0.18 1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD PHE 55 15.92 +/- 1.14 0.024% * 0.4809% (0.20 1.00 0.02 0.02) = 0.000% HG LEU 80 - QD PHE 55 20.43 +/- 1.28 0.005% * 2.0298% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 55 20.89 +/- 1.08 0.005% * 1.7646% (0.73 1.00 0.02 0.02) = 0.000% HG LEU 40 - QD PHE 55 19.28 +/- 0.73 0.007% * 0.7500% (0.31 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 55 20.26 +/- 1.29 0.005% * 0.7500% (0.31 1.00 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 55 25.23 +/- 1.10 0.001% * 1.6693% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 2 structures by 0.15 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 125 (0.58, 7.32, 132.31 ppm): 7 chemical-shift based assignments, quality = 0.86, support = 0.0198, residual support = 0.0198: QD2 LEU 115 - QD PHE 55 4.75 +/- 0.42 96.711% * 6.9139% (0.87 1.00 0.02 0.02) = 96.468% kept QD1 LEU 63 - QD PHE 55 9.49 +/- 0.69 2.015% * 7.9528% (1.00 1.00 0.02 0.02) = 2.312% kept QD2 LEU 63 - QD PHE 55 10.94 +/- 1.04 1.072% * 4.1935% (0.53 1.00 0.02 0.02) = 0.648% T QD2 LEU 80 - QD PHE 55 17.41 +/- 0.74 0.047% * 66.5753% (0.84 10.00 0.02 0.02) = 0.451% QD1 LEU 73 - QD PHE 55 16.40 +/- 0.60 0.066% * 7.9528% (1.00 1.00 0.02 0.02) = 0.076% QD1 LEU 104 - QD PHE 55 17.04 +/- 0.59 0.052% * 4.8344% (0.61 1.00 0.02 0.02) = 0.036% QG1 VAL 83 - QD PHE 55 17.94 +/- 0.68 0.036% * 1.5774% (0.20 1.00 0.02 0.02) = 0.008% Distance limit 4.00 A violated in 14 structures by 0.74 A, eliminated. Peak unassigned. Peak 126 (3.16, 7.33, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 0.02, residual support = 0.02: HB3 PHE 59 - QE PHE 95 2.81 +/- 0.86 99.975% * 72.5341% (0.99 0.02 0.02) = 99.991% kept HB3 TRP 49 - QE PHE 95 14.33 +/- 0.52 0.025% * 27.4659% (0.38 0.02 0.02) = 0.009% Distance limit 3.94 A violated in 1 structures by 0.09 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 128 (2.43, 7.33, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.31, support = 2.6, residual support = 41.6: HB VAL 107 - QE PHE 95 4.70 +/- 0.34 63.106% * 63.5828% (0.28 1.00 2.86 45.68) = 90.956% kept T QE LYS+ 112 - QE PHE 95 5.41 +/- 0.50 29.084% * 10.9890% (0.69 10.00 0.02 0.02) = 7.245% kept HB3 PHE 45 - QE PHE 95 7.55 +/- 0.31 3.767% * 12.9448% (0.69 1.00 0.24 1.89) = 1.105% kept T HB3 ASP- 62 - QE PHE 95 7.76 +/- 0.56 3.345% * 9.0572% (0.57 10.00 0.02 0.02) = 0.687% HG3 MET 96 - QE PHE 95 10.10 +/- 0.30 0.631% * 0.3166% (0.20 1.00 0.02 11.99) = 0.005% HB3 ASP- 86 - QE PHE 95 15.08 +/- 0.52 0.058% * 1.5133% (0.95 1.00 0.02 0.02) = 0.002% HG2 GLU- 29 - QE PHE 95 20.21 +/- 0.65 0.010% * 1.5962% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.04 A, kept. Peak 129 (1.70, 7.33, 131.79 ppm): 10 chemical-shift based assignments, quality = 0.526, support = 0.584, residual support = 0.81: QG1 ILE 56 - QE PHE 95 2.02 +/- 0.58 99.300% * 72.4864% (0.53 0.58 0.81) = 99.976% kept HG3 PRO 93 - QE PHE 95 6.33 +/- 0.76 0.465% * 1.7716% (0.38 0.02 0.02) = 0.011% HB3 MET 92 - QE PHE 95 8.32 +/- 0.73 0.102% * 3.7798% (0.80 0.02 0.02) = 0.005% HD2 LYS+ 111 - QE PHE 95 9.97 +/- 0.62 0.052% * 3.2424% (0.69 0.02 0.02) = 0.002% HB2 LEU 73 - QE PHE 95 9.42 +/- 0.56 0.036% * 4.3574% (0.92 0.02 0.02) = 0.002% QD LYS+ 106 - QE PHE 95 9.99 +/- 0.37 0.033% * 4.7099% (1.00 0.02 0.02) = 0.002% QD LYS+ 99 - QE PHE 95 14.41 +/- 0.51 0.003% * 4.7204% (1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE PHE 95 12.73 +/- 0.68 0.004% * 1.9406% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE PHE 95 14.99 +/- 0.56 0.003% * 1.9406% (0.41 0.02 0.02) = 0.000% QD LYS+ 102 - QE PHE 95 17.25 +/- 0.51 0.001% * 1.0509% (0.22 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 130 (1.17, 7.33, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.68, support = 2.59, residual support = 45.2: QG2 VAL 107 - QE PHE 95 3.30 +/- 0.42 96.029% * 75.0006% (0.69 1.00 2.61 45.68) = 99.033% kept QG2 THR 94 - QE PHE 95 6.05 +/- 0.23 3.147% * 22.1877% (0.34 1.00 1.56 14.12) = 0.960% T QB ALA 20 - QE PHE 95 9.58 +/- 0.52 0.227% * 1.2895% (0.15 10.00 0.02 0.02) = 0.004% HB3 LYS+ 112 - QE PHE 95 8.23 +/- 0.44 0.526% * 0.3137% (0.38 1.00 0.02 0.02) = 0.002% HG13 ILE 103 - QE PHE 95 12.52 +/- 0.43 0.040% * 0.8339% (1.00 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QE PHE 95 13.07 +/- 0.61 0.030% * 0.3747% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.02 A, kept. Peak 131 (0.58, 7.33, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.874, support = 2.78, residual support = 7.55: QD2 LEU 115 - QE PHE 95 3.02 +/- 0.69 85.951% * 69.3672% (0.87 1.00 2.87 7.86) = 95.167% kept QD1 LEU 63 - QE PHE 95 4.68 +/- 0.55 12.232% * 24.6891% (1.00 1.00 0.89 1.44) = 4.820% kept QD2 LEU 63 - QE PHE 95 6.66 +/- 0.60 1.550% * 0.2928% (0.53 1.00 0.02 1.44) = 0.007% T QD2 LEU 80 - QE PHE 95 11.71 +/- 0.78 0.046% * 4.6480% (0.84 10.00 0.02 0.02) = 0.003% QD1 LEU 73 - QE PHE 95 9.60 +/- 0.62 0.149% * 0.5552% (1.00 1.00 0.02 0.02) = 0.001% QD1 LEU 104 - QE PHE 95 11.93 +/- 0.58 0.038% * 0.3375% (0.61 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QE PHE 95 12.07 +/- 0.58 0.034% * 0.1101% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 132 (0.41, 7.33, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 1.5, residual support = 7.86: T QD1 LEU 115 - QE PHE 95 3.19 +/- 0.77 97.777% * 99.7022% (0.34 10.00 1.50 7.86) = 99.996% kept QB ALA 64 - QE PHE 95 7.31 +/- 0.67 1.700% * 0.2206% (0.57 1.00 0.02 0.02) = 0.004% QG1 VAL 75 - QE PHE 95 8.36 +/- 0.46 0.523% * 0.0771% (0.20 1.00 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 1 structures by 0.07 A, kept. Peak 133 (7.62, 7.29, 132.36 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 1.1, residual support = 68.1: O QE PHE 60 - QD PHE 60 2.23 +/- 0.00 99.363% * 96.2896% (0.84 1.10 68.07) = 99.998% kept HN LEU 63 - QD PHE 60 5.25 +/- 0.31 0.632% * 0.3221% (0.15 0.02 11.41) = 0.002% HZ2 TRP 87 - QD PHE 60 12.08 +/- 0.58 0.004% * 1.8723% (0.90 0.02 0.02) = 0.000% HD21 ASN 28 - QD PHE 60 14.47 +/- 0.50 0.001% * 1.5160% (0.73 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 134 (2.96, 7.29, 132.36 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 3.74, residual support = 68.1: O T HB3 PHE 60 - QD PHE 60 2.44 +/- 0.15 99.827% * 99.7227% (0.73 10.00 3.74 68.07) = 100.000% kept QE LYS+ 65 - QD PHE 60 8.33 +/- 0.92 0.091% * 0.0241% (0.18 1.00 0.02 0.02) = 0.000% HB2 PHE 97 - QD PHE 60 8.71 +/- 0.91 0.054% * 0.0212% (0.15 1.00 0.02 0.02) = 0.000% QE LYS+ 106 - QD PHE 60 11.23 +/- 1.07 0.012% * 0.0723% (0.53 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 60 11.10 +/- 0.56 0.013% * 0.0186% (0.14 1.00 0.02 0.02) = 0.000% HB2 ASP- 86 - QD PHE 60 14.15 +/- 0.57 0.003% * 0.0468% (0.34 1.00 0.02 0.02) = 0.000% HB2 ASN 35 - QD PHE 60 16.95 +/- 0.92 0.001% * 0.0943% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 138 (0.79, 7.29, 132.36 ppm): 5 chemical-shift based assignments, quality = 0.86, support = 0.0199, residual support = 0.622: QD2 LEU 73 - QD PHE 60 5.11 +/- 0.72 73.241% * 16.8689% (0.84 1.00 0.02 0.89) = 69.210% kept QD1 ILE 56 - QD PHE 60 6.44 +/- 1.03 24.991% * 20.0170% (0.99 1.00 0.02 0.02) = 28.023% kept T QG1 VAL 41 - QD PHE 60 9.87 +/- 0.45 1.157% * 35.3689% (0.18 10.00 0.02 0.02) = 2.292% kept HG LEU 31 - QD PHE 60 12.18 +/- 0.81 0.358% * 13.8726% (0.69 1.00 0.02 0.02) = 0.278% HG3 LYS+ 121 - QD PHE 60 13.11 +/- 1.27 0.253% * 13.8726% (0.69 1.00 0.02 0.02) = 0.196% Distance limit 3.59 A violated in 18 structures by 1.06 A, eliminated. Peak unassigned. Peak 139 (0.40, 7.29, 132.36 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 1.45, residual support = 1.76: QB ALA 64 - QD PHE 60 3.74 +/- 0.25 100.000% *100.0000% (0.95 1.45 1.76) = 100.000% kept Distance limit 3.53 A violated in 1 structures by 0.25 A, kept. Peak 140 (8.40, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.08, residual support = 62.5: HN PHE 97 - QD PHE 97 3.37 +/- 0.58 99.464% * 99.3249% (0.97 4.08 62.50) = 99.998% kept HN LEU 115 - QD PHE 97 8.70 +/- 0.36 0.477% * 0.4869% (0.97 0.02 0.02) = 0.002% HN ASP- 113 - QD PHE 97 12.28 +/- 0.28 0.058% * 0.0998% (0.20 0.02 0.02) = 0.000% HN ALA 12 - QD PHE 97 23.05 +/- 2.43 0.002% * 0.0884% (0.18 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 141 (3.70, 7.13, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.708, support = 0.0199, residual support = 0.0199: HA ILE 119 - QD PHE 97 4.83 +/- 0.46 60.342% * 20.8964% (0.76 0.02 0.02) = 65.892% kept HA THR 118 - QD PHE 97 5.29 +/- 0.49 38.874% * 16.5844% (0.61 0.02 0.02) = 33.690% kept HD3 PRO 58 - QD PHE 97 11.70 +/- 0.41 0.300% * 7.6024% (0.28 0.02 0.02) = 0.119% HA ALA 84 - QD PHE 97 12.98 +/- 0.50 0.159% * 13.3093% (0.49 0.02 0.02) = 0.110% HA VAL 75 - QD PHE 97 13.47 +/- 0.59 0.132% * 14.3858% (0.53 0.02 0.02) = 0.099% HA2 GLY 109 - QD PHE 97 12.63 +/- 0.33 0.186% * 8.4394% (0.31 0.02 0.02) = 0.082% HB2 TRP 49 - QD PHE 97 21.35 +/- 0.62 0.008% * 18.7822% (0.69 0.02 0.02) = 0.008% Distance limit 3.84 A violated in 8 structures by 0.56 A, eliminated. Peak unassigned. Peak 142 (2.98, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 2.44, residual support = 62.5: O T HB2 PHE 97 - QD PHE 97 2.34 +/- 0.11 99.323% * 99.6874% (0.90 10.00 2.44 62.50) = 100.000% kept QE LYS+ 106 - QD PHE 97 6.87 +/- 0.94 0.329% * 0.1051% (0.95 1.00 0.02 11.41) = 0.000% HB3 PHE 60 - QD PHE 97 8.43 +/- 1.03 0.078% * 0.0890% (0.80 1.00 0.02 0.02) = 0.000% QE LYS+ 99 - QD PHE 97 6.48 +/- 0.72 0.268% * 0.0220% (0.20 1.00 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 97 13.38 +/- 0.50 0.003% * 0.0964% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 143 (2.36, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.74, residual support = 62.5: O T HB3 PHE 97 - QD PHE 97 2.58 +/- 0.13 99.950% * 99.7112% (1.00 10.00 2.74 62.50) = 100.000% kept HB2 GLN 116 - QD PHE 97 10.53 +/- 0.26 0.023% * 0.0962% (0.97 1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QD PHE 97 11.16 +/- 0.79 0.018% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB2 PRO 58 - QD PHE 97 12.79 +/- 0.80 0.008% * 0.0724% (0.73 1.00 0.02 0.02) = 0.000% QG GLU- 79 - QD PHE 97 17.17 +/- 0.69 0.001% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 144 (1.10, 7.13, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.829, support = 0.976, residual support = 2.41: QG1 VAL 107 - QD PHE 97 3.95 +/- 0.19 88.271% * 85.0064% (0.84 0.99 2.44) = 98.496% kept HG13 ILE 119 - QD PHE 97 5.90 +/- 0.75 11.434% * 9.9862% (0.41 0.24 0.02) = 1.499% kept HB3 LEU 31 - QD PHE 97 11.35 +/- 0.70 0.177% * 0.9244% (0.45 0.02 0.02) = 0.002% HD3 LYS+ 112 - QD PHE 97 12.92 +/- 0.63 0.078% * 2.0211% (0.98 0.02 0.02) = 0.002% QG1 VAL 24 - QD PHE 97 14.56 +/- 1.04 0.041% * 2.0619% (1.00 0.02 0.02) = 0.001% Distance limit 3.61 A violated in 1 structures by 0.26 A, kept. Peak 145 (1.02, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.692, support = 3.24, residual support = 17.9: HB2 LEU 104 - QD PHE 97 4.30 +/- 0.50 79.939% * 90.2225% (0.69 3.30 18.29) = 98.062% kept QD1 ILE 119 - QD PHE 97 6.08 +/- 0.65 15.857% * 8.8755% (0.95 0.24 0.02) = 1.914% kept QG2 VAL 108 - QD PHE 97 7.19 +/- 0.38 3.942% * 0.4190% (0.53 0.02 0.02) = 0.022% HB VAL 75 - QD PHE 97 11.39 +/- 0.70 0.262% * 0.4831% (0.61 0.02 0.02) = 0.002% Distance limit 3.75 A violated in 4 structures by 0.37 A, kept. Peak 146 (0.20, 7.13, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.207, support = 0.02, residual support = 0.02: QG2 THR 118 - QD PHE 97 2.27 +/- 0.46 96.016% * 36.7154% (0.20 0.02 0.02) = 93.325% kept QG2 VAL 70 - QD PHE 97 4.02 +/- 0.50 3.984% * 63.2846% (0.34 0.02 0.02) = 6.675% kept Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 147 (0.40, 7.13, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.992, support = 0.0198, residual support = 0.0198: QB ALA 64 - QD PHE 97 8.30 +/- 0.67 95.647% * 85.0969% (1.00 0.02 0.02) = 99.209% kept QB ALA 47 - QD PHE 97 14.10 +/- 0.47 4.353% * 14.9031% (0.18 0.02 0.02) = 0.791% Distance limit 4.19 A violated in 20 structures by 4.11 A, eliminated. Peak unassigned. Peak 148 (8.40, 7.19, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.955, support = 0.02, residual support = 19.4: HN LEU 115 - QD PHE 59 4.95 +/- 0.40 90.706% * 41.9018% (0.97 0.02 20.35) = 95.132% kept HN PHE 97 - QD PHE 59 8.73 +/- 0.72 3.441% * 41.9018% (0.97 0.02 0.02) = 3.609% kept HN ASP- 113 - QD PHE 59 7.94 +/- 0.23 5.844% * 8.5925% (0.20 0.02 0.02) = 1.257% kept HN ALA 12 - QD PHE 59 23.67 +/- 1.89 0.009% * 7.6039% (0.18 0.02 0.02) = 0.002% Distance limit 4.36 A violated in 7 structures by 0.51 A, kept. Peak 149 (4.37, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.606, support = 2.37, residual support = 54.6: HA PHE 59 - QD PHE 59 3.04 +/- 0.54 93.384% * 67.6688% (0.61 2.41 55.69) = 97.201% kept HA ILE 56 - QD PHE 59 5.33 +/- 0.63 6.162% * 29.4761% (0.61 1.05 17.53) = 2.794% kept HA ASP- 113 - QD PHE 59 7.98 +/- 0.32 0.357% * 0.9230% (1.00 0.02 0.02) = 0.005% HA LEU 123 - QD PHE 59 10.39 +/- 0.61 0.070% * 0.4503% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - QD PHE 59 13.81 +/- 0.55 0.015% * 0.7407% (0.80 0.02 0.02) = 0.000% HA TRP 87 - QD PHE 59 15.03 +/- 0.88 0.010% * 0.1427% (0.15 0.02 0.02) = 0.000% HA ASN 35 - QD PHE 59 18.95 +/- 0.78 0.002% * 0.5984% (0.65 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 150 (3.69, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.995, support = 1.47, residual support = 15.7: T HA ILE 119 - QD PHE 59 4.76 +/- 0.18 89.993% * 66.9906% (1.00 10.00 1.50 16.18) = 95.471% kept T HA THR 118 - QD PHE 59 7.05 +/- 0.25 8.727% * 32.7648% (0.95 10.00 0.77 5.85) = 4.528% kept HA2 GLY 109 - QD PHE 59 10.64 +/- 0.70 0.786% * 0.0615% (0.69 1.00 0.02 0.02) = 0.001% HA ALA 84 - QD PHE 59 14.24 +/- 1.05 0.137% * 0.0777% (0.87 1.00 0.02 0.02) = 0.000% HA VAL 75 - QD PHE 59 12.53 +/- 1.15 0.309% * 0.0177% (0.20 1.00 0.02 0.02) = 0.000% HB2 TRP 49 - QD PHE 59 16.91 +/- 0.79 0.048% * 0.0877% (0.98 1.00 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 7 structures by 0.51 A, kept. Peak 151 (3.32, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 2.44, residual support = 55.7: O HB2 PHE 59 - QD PHE 59 2.47 +/- 0.11 99.834% * 97.5746% (0.97 2.44 55.69) = 99.999% kept QB PHE 55 - QD PHE 59 8.06 +/- 0.48 0.097% * 0.6344% (0.76 0.02 0.02) = 0.001% HB3 CYS 53 - QD PHE 59 9.63 +/- 0.81 0.035% * 0.3722% (0.45 0.02 0.02) = 0.000% HD3 PRO 93 - QD PHE 59 10.75 +/- 0.79 0.017% * 0.5370% (0.65 0.02 0.02) = 0.000% HD3 PRO 68 - QD PHE 59 11.64 +/- 0.90 0.011% * 0.5702% (0.69 0.02 0.02) = 0.000% HD2 ARG+ 54 - QD PHE 59 12.96 +/- 1.06 0.006% * 0.3116% (0.38 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 152 (3.17, 7.19, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 2.86, residual support = 55.7: O HB3 PHE 59 - QD PHE 59 2.41 +/- 0.17 99.999% * 99.7768% (0.97 2.86 55.69) = 100.000% kept HB3 TRP 49 - QD PHE 59 17.45 +/- 0.76 0.001% * 0.2232% (0.31 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 153 (2.35, 7.19, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.791, support = 0.02, residual support = 15.0: HB2 GLN 116 - QD PHE 59 5.58 +/- 0.43 65.244% * 20.2947% (0.65 0.02 0.02) = 55.671% kept HB2 PRO 58 - QD PHE 59 6.53 +/- 0.74 30.450% * 31.0944% (0.99 0.02 37.73) = 39.809% kept HB3 PHE 97 - QD PHE 59 8.90 +/- 0.48 4.240% * 25.1208% (0.80 0.02 0.02) = 4.478% kept HB2 GLU- 100 - QD PHE 59 18.26 +/- 0.62 0.055% * 16.5055% (0.53 0.02 0.02) = 0.038% HG3 GLU- 25 - QD PHE 59 23.82 +/- 1.22 0.012% * 6.9845% (0.22 0.02 0.02) = 0.003% Distance limit 4.02 A violated in 19 structures by 1.11 A, eliminated. Peak unassigned. Peak 154 (1.72, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 1.74, residual support = 17.5: T QG1 ILE 56 - QD PHE 59 4.00 +/- 0.22 99.053% * 99.6774% (0.97 10.00 1.74 17.53) = 100.000% kept QD LYS+ 106 - QD PHE 59 10.12 +/- 0.78 0.444% * 0.0406% (0.34 1.00 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD PHE 59 13.70 +/- 0.82 0.070% * 0.1186% (1.00 1.00 0.02 0.02) = 0.000% HB ILE 89 - QD PHE 59 13.42 +/- 1.00 0.075% * 0.0952% (0.80 1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD PHE 59 11.04 +/- 1.17 0.261% * 0.0235% (0.20 1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD PHE 59 12.93 +/- 0.58 0.097% * 0.0446% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.06 A, kept. Peak 155 (1.44, 7.19, 131.79 ppm): 13 chemical-shift based assignments, quality = 0.603, support = 1.56, residual support = 20.3: HB3 LEU 115 - QD PHE 59 2.67 +/- 0.94 76.298% * 66.7174% (0.65 1.50 20.35) = 91.074% kept HG LEU 115 - QD PHE 59 3.62 +/- 0.63 21.128% * 23.5361% (0.15 2.22 20.35) = 8.897% kept QB ALA 61 - QD PHE 59 5.88 +/- 0.34 0.934% * 0.9446% (0.69 0.02 0.87) = 0.016% QG LYS+ 66 - QD PHE 59 7.95 +/- 0.89 0.230% * 1.3271% (0.97 0.02 0.02) = 0.005% QB ALA 120 - QD PHE 59 6.76 +/- 0.70 1.083% * 0.2122% (0.15 0.02 0.02) = 0.004% QB ALA 110 - QD PHE 59 7.22 +/- 0.61 0.213% * 0.6165% (0.45 0.02 0.02) = 0.002% HB3 LEU 67 - QD PHE 59 10.23 +/- 0.92 0.036% * 1.1486% (0.84 0.02 0.02) = 0.001% HG LEU 67 - QD PHE 59 10.54 +/- 1.72 0.035% * 0.7235% (0.53 0.02 0.02) = 0.000% HG LEU 73 - QD PHE 59 11.24 +/- 1.19 0.017% * 1.3721% (1.00 0.02 0.02) = 0.000% HG LEU 40 - QD PHE 59 11.08 +/- 0.70 0.019% * 0.8896% (0.65 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 59 14.27 +/- 1.42 0.004% * 0.5161% (0.38 0.02 0.02) = 0.000% HG LEU 80 - QD PHE 59 16.32 +/- 1.19 0.003% * 0.6693% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 59 18.03 +/- 1.25 0.001% * 1.3271% (0.97 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 156 (1.10, 7.19, 131.79 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 1.79, residual support = 11.0: T HG13 ILE 119 - QD PHE 59 3.90 +/- 0.18 50.637% * 61.5135% (0.41 10.00 2.47 16.18) = 63.556% kept T QG1 VAL 107 - QD PHE 59 3.98 +/- 0.34 46.842% * 38.1231% (0.84 10.00 0.61 2.00) = 36.436% kept HD3 LYS+ 112 - QD PHE 59 6.79 +/- 0.71 2.501% * 0.1467% (0.98 1.00 0.02 0.02) = 0.007% QG1 VAL 24 - QD PHE 59 16.14 +/- 1.29 0.011% * 0.1496% (1.00 1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD PHE 59 16.62 +/- 1.36 0.009% * 0.0671% (0.45 1.00 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.09 A, kept. Peak 157 (0.82, 7.19, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.91, support = 0.02, residual support = 0.02: QD2 LEU 123 - QD PHE 59 7.86 +/- 0.96 73.692% * 60.0043% (0.98 0.02 0.02) = 88.831% kept HG3 LYS+ 121 - QD PHE 59 10.17 +/- 0.57 18.171% * 22.9752% (0.38 0.02 0.02) = 8.387% kept HB3 LEU 104 - QD PHE 59 11.69 +/- 0.46 8.136% * 17.0205% (0.28 0.02 0.02) = 2.782% kept Distance limit 4.19 A violated in 20 structures by 3.23 A, eliminated. Peak unassigned. Peak 158 (0.59, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.976, support = 2.95, residual support = 18.9: QD2 LEU 115 - QD PHE 59 1.99 +/- 0.74 81.885% * 71.4681% (0.98 3.08 20.35) = 92.671% kept QD1 LEU 63 - QD PHE 59 2.84 +/- 0.46 17.177% * 26.9368% (0.92 1.23 0.34) = 7.327% kept QD2 LEU 63 - QD PHE 59 4.63 +/- 0.47 0.921% * 0.1614% (0.34 0.02 0.34) = 0.002% QD1 LEU 104 - QD PHE 59 10.58 +/- 0.55 0.008% * 0.3789% (0.80 0.02 0.02) = 0.000% QD1 LEU 73 - QD PHE 59 10.65 +/- 0.99 0.007% * 0.4368% (0.92 0.02 0.02) = 0.000% QD2 LEU 80 - QD PHE 59 13.91 +/- 1.38 0.001% * 0.4566% (0.97 0.02 0.02) = 0.000% QG1 VAL 83 - QD PHE 59 13.95 +/- 0.86 0.001% * 0.1614% (0.34 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 159 (0.43, 7.19, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 2.94, residual support = 20.3: T QD1 LEU 115 - QD PHE 59 2.91 +/- 0.72 98.061% * 99.9042% (0.84 10.00 2.94 20.35) = 100.000% kept QB ALA 64 - QD PHE 59 6.62 +/- 0.86 1.859% * 0.0185% (0.15 1.00 0.02 0.02) = 0.000% QG1 VAL 75 - QD PHE 59 10.83 +/- 0.76 0.080% * 0.0774% (0.65 1.00 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.02 A, kept. Peak 160 (4.14, 7.26, 128.86 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 1.5, residual support = 20.3: T HA LEU 115 - QE PHE 59 2.98 +/- 0.64 98.571% * 98.8229% (0.73 10.00 1.50 20.35) = 99.997% kept HA GLU- 114 - QE PHE 59 6.74 +/- 0.31 1.285% * 0.1811% (1.00 1.00 0.02 0.02) = 0.002% T HA ARG+ 54 - QE PHE 59 12.38 +/- 0.69 0.031% * 0.3591% (0.20 10.00 0.02 0.02) = 0.000% HA CYS 53 - QE PHE 59 9.90 +/- 0.84 0.094% * 0.0318% (0.18 1.00 0.02 0.02) = 0.000% HA ALA 34 - QE PHE 59 15.14 +/- 1.39 0.007% * 0.1574% (0.87 1.00 0.02 0.02) = 0.000% HA1 GLY 101 - QE PHE 59 15.54 +/- 1.91 0.006% * 0.1779% (0.98 1.00 0.02 0.02) = 0.000% HA ASN 28 - QE PHE 59 16.43 +/- 2.07 0.004% * 0.1246% (0.69 1.00 0.02 0.02) = 0.000% HA THR 26 - QE PHE 59 19.13 +/- 1.99 0.002% * 0.1453% (0.80 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.05 A, kept. Peak 161 (3.88, 7.26, 128.86 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 1.82, residual support = 5.85: T HB THR 118 - QE PHE 59 3.84 +/- 0.29 99.823% * 99.7399% (0.95 10.00 1.82 5.85) = 100.000% kept HA ILE 89 - QE PHE 59 12.58 +/- 1.62 0.100% * 0.0702% (0.61 1.00 0.02 0.02) = 0.000% HB THR 39 - QE PHE 59 14.17 +/- 1.29 0.047% * 0.0519% (0.45 1.00 0.02 0.02) = 0.000% HB3 SER 37 - QE PHE 59 17.21 +/- 1.22 0.014% * 0.0702% (0.61 1.00 0.02 0.02) = 0.000% QB SER 13 - QE PHE 59 19.20 +/- 1.80 0.009% * 0.0476% (0.41 1.00 0.02 0.02) = 0.000% HB3 SER 82 - QE PHE 59 19.42 +/- 2.01 0.007% * 0.0203% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.07 A, kept. Peak 162 (2.42, 7.26, 128.86 ppm): 7 chemical-shift based assignments, quality = 0.799, support = 0.732, residual support = 1.98: HB VAL 107 - QE PHE 59 3.83 +/- 1.31 84.306% * 64.0069% (0.80 0.75 2.00) = 95.491% kept QE LYS+ 112 - QE PHE 59 6.69 +/- 0.75 9.466% * 19.4029% (1.00 0.18 0.02) = 3.250% kept HB3 ASP- 62 - QE PHE 59 7.38 +/- 0.77 6.062% * 11.6832% (0.14 0.81 5.98) = 1.253% kept HB3 PHE 45 - QE PHE 59 10.91 +/- 1.69 0.142% * 2.1269% (1.00 0.02 0.02) = 0.005% HB3 ASP- 86 - QE PHE 59 16.04 +/- 2.22 0.014% * 0.9557% (0.45 0.02 0.02) = 0.000% HG2 GLU- 29 - QE PHE 59 20.75 +/- 2.09 0.003% * 1.2929% (0.61 0.02 0.02) = 0.000% QG GLN 32 - QE PHE 59 18.25 +/- 1.68 0.007% * 0.5315% (0.25 0.02 0.02) = 0.000% Distance limit 4.57 A violated in 0 structures by 0.06 A, kept. Peak 163 (2.27, 7.26, 128.86 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 4.03, residual support = 16.2: HG12 ILE 119 - QE PHE 59 2.57 +/- 0.69 98.872% * 96.0384% (0.73 4.03 16.18) = 99.992% kept HB2 ASP- 44 - QE PHE 59 5.96 +/- 1.96 0.798% * 0.6512% (0.99 0.02 0.02) = 0.005% HB3 PHE 72 - QE PHE 59 8.09 +/- 2.11 0.308% * 0.6556% (1.00 0.02 0.02) = 0.002% QG GLU- 15 - QE PHE 59 14.13 +/- 1.56 0.007% * 0.6215% (0.95 0.02 0.02) = 0.000% QG GLN 90 - QE PHE 59 14.05 +/- 1.60 0.006% * 0.6440% (0.98 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 59 16.79 +/- 1.36 0.002% * 0.6556% (1.00 0.02 0.02) = 0.000% HG3 MET 92 - QE PHE 59 13.94 +/- 1.22 0.006% * 0.1638% (0.25 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 59 19.02 +/- 1.90 0.001% * 0.2241% (0.34 0.02 0.02) = 0.000% QB MET 11 - QE PHE 59 22.71 +/- 2.36 0.000% * 0.3457% (0.53 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 1 structures by 0.06 A, kept. Peak 164 (1.11, 7.26, 128.86 ppm): 6 chemical-shift based assignments, quality = 0.601, support = 2.38, residual support = 7.31: QG1 VAL 107 - QE PHE 59 2.82 +/- 0.80 83.126% * 23.9541% (0.53 1.62 2.00) = 62.534% kept HG13 ILE 119 - QE PHE 59 3.87 +/- 0.33 16.016% * 74.4576% (0.73 3.65 16.18) = 37.452% kept HD3 LYS+ 112 - QE PHE 59 8.44 +/- 1.00 0.835% * 0.5315% (0.95 0.02 0.02) = 0.014% QB ALA 20 - QE PHE 59 12.11 +/- 1.38 0.016% * 0.1401% (0.25 0.02 0.02) = 0.000% QG1 VAL 24 - QE PHE 59 15.74 +/- 1.81 0.003% * 0.4873% (0.87 0.02 0.02) = 0.000% HB3 LEU 31 - QE PHE 59 15.31 +/- 2.18 0.004% * 0.4294% (0.76 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.05 A, kept. Peak 165 (0.60, 7.26, 128.86 ppm): 7 chemical-shift based assignments, quality = 0.758, support = 2.09, residual support = 13.9: T QD2 LEU 115 - QE PHE 59 3.69 +/- 0.72 17.557% * 89.2140% (0.87 10.00 2.93 20.35) = 67.812% kept T QD1 LEU 63 - QE PHE 59 2.61 +/- 0.88 82.330% * 9.0298% (0.53 10.00 0.33 0.34) = 32.185% kept T QD1 LEU 104 - QE PHE 59 9.02 +/- 0.87 0.048% * 1.0262% (1.00 10.00 0.02 0.02) = 0.002% T QD1 LEU 73 - QE PHE 59 10.16 +/- 1.68 0.023% * 0.5411% (0.53 10.00 0.02 0.02) = 0.001% QG2 ILE 89 - QE PHE 59 9.40 +/- 1.41 0.035% * 0.0180% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QE PHE 59 13.73 +/- 2.04 0.003% * 0.0922% (0.90 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QE PHE 59 13.38 +/- 1.52 0.004% * 0.0786% (0.76 1.00 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 166 (0.42, 7.26, 128.86 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 2.89, residual support = 19.7: QD1 LEU 115 - QE PHE 59 4.34 +/- 0.89 88.117% * 78.7176% (0.45 2.96 20.35) = 96.755% kept QB ALA 64 - QE PHE 59 7.13 +/- 1.14 11.089% * 20.9523% (0.45 0.79 0.02) = 3.241% kept QG1 VAL 75 - QE PHE 59 10.79 +/- 1.41 0.794% * 0.3302% (0.28 0.02 0.02) = 0.004% Distance limit 4.15 A violated in 6 structures by 0.40 A, kept. Peak 167 (0.24, 7.26, 128.86 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 2.27, residual support = 5.85: QG2 THR 118 - QE PHE 59 2.14 +/- 0.72 100.000% *100.0000% (0.80 2.27 5.85) = 100.000% kept Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 168 (7.28, 7.63, 131.92 ppm): 4 chemical-shift based assignments, quality = 0.983, support = 1.1, residual support = 67.5: O QD PHE 60 - QE PHE 60 2.23 +/- 0.00 88.483% * 89.8599% (0.99 1.10 68.07) = 98.909% kept QE PHE 59 - QE PHE 60 4.85 +/- 2.29 11.495% * 7.6305% (0.28 0.33 16.48) = 1.091% kept HN LYS+ 66 - QE PHE 60 9.07 +/- 0.49 0.021% * 1.2548% (0.76 0.02 0.02) = 0.000% HN LYS+ 81 - QE PHE 60 14.80 +/- 0.30 0.001% * 1.2548% (0.76 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 169 (2.26, 7.63, 131.92 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 2.11, residual support = 6.36: HB3 PHE 72 - QE PHE 60 3.46 +/- 0.83 34.211% * 77.8838% (0.87 2.74 8.37) = 68.437% kept HB2 ASP- 44 - QE PHE 60 2.97 +/- 0.40 65.342% * 18.8033% (0.76 0.75 2.01) = 31.557% kept HG12 ILE 119 - QE PHE 60 7.61 +/- 1.38 0.282% * 0.6431% (0.98 0.02 0.02) = 0.005% QG GLU- 15 - QE PHE 60 9.97 +/- 1.32 0.064% * 0.4244% (0.65 0.02 0.02) = 0.001% QG GLU- 14 - QE PHE 60 11.84 +/- 0.94 0.026% * 0.5254% (0.80 0.02 0.02) = 0.000% QG GLN 90 - QE PHE 60 12.77 +/- 1.00 0.012% * 0.6057% (0.92 0.02 0.02) = 0.000% HB2 ASP- 105 - QE PHE 60 10.47 +/- 2.18 0.044% * 0.1461% (0.22 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 60 13.46 +/- 0.73 0.008% * 0.4507% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - QE PHE 60 13.82 +/- 1.19 0.008% * 0.3715% (0.57 0.02 0.02) = 0.000% QB MET 11 - QE PHE 60 18.23 +/- 2.43 0.002% * 0.1461% (0.22 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 170 (1.38, 7.63, 131.92 ppm): 14 chemical-shift based assignments, quality = 0.987, support = 1.89, residual support = 6.3: HB VAL 42 - QE PHE 60 4.44 +/- 1.19 58.333% * 58.9396% (1.00 1.00 2.00 7.01) = 88.559% kept HB3 LEU 73 - QE PHE 60 5.53 +/- 0.55 11.754% * 33.9155% (0.98 1.00 1.17 0.89) = 10.268% kept HB3 LYS+ 74 - QE PHE 60 5.85 +/- 1.35 25.098% * 1.7462% (0.25 1.00 0.24 0.02) = 1.129% kept HG3 LYS+ 65 - QE PHE 60 9.59 +/- 1.30 0.906% * 0.5894% (1.00 1.00 0.02 0.02) = 0.014% T QB ALA 84 - QE PHE 60 10.54 +/- 0.69 0.252% * 1.4729% (0.25 10.00 0.02 0.02) = 0.010% HB3 PRO 93 - QE PHE 60 8.48 +/- 1.16 1.335% * 0.1642% (0.28 1.00 0.02 0.02) = 0.006% QB LEU 98 - QE PHE 60 9.21 +/- 1.44 0.670% * 0.2875% (0.49 1.00 0.02 0.02) = 0.005% HG3 LYS+ 106 - QE PHE 60 10.97 +/- 2.30 0.306% * 0.4934% (0.84 1.00 0.02 0.02) = 0.004% HG LEU 98 - QE PHE 60 9.07 +/- 2.20 1.009% * 0.1035% (0.18 1.00 0.02 0.02) = 0.003% HG3 LYS+ 33 - QE PHE 60 12.69 +/- 1.03 0.081% * 0.5894% (1.00 1.00 0.02 0.02) = 0.001% HB2 LYS+ 112 - QE PHE 60 14.29 +/- 1.00 0.050% * 0.5453% (0.92 1.00 0.02 0.02) = 0.001% HD3 LYS+ 121 - QE PHE 60 12.79 +/- 2.35 0.150% * 0.1315% (0.22 1.00 0.02 0.02) = 0.001% QB ALA 12 - QE PHE 60 15.16 +/- 1.80 0.036% * 0.4514% (0.76 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QE PHE 60 16.57 +/- 2.47 0.020% * 0.5701% (0.97 1.00 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.03 A, kept. Peak 171 (0.81, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.259, support = 0.02, residual support = 0.02: T QD1 ILE 56 - QE PHE 60 7.98 +/- 1.14 81.772% * 54.5438% (0.20 10.00 0.02 0.02) = 91.074% kept QD2 LEU 123 - QE PHE 60 11.25 +/- 0.84 13.317% * 25.4425% (0.92 1.00 0.02 0.02) = 6.919% kept HG3 LYS+ 121 - QE PHE 60 13.38 +/- 2.06 4.911% * 20.0137% (0.73 1.00 0.02 0.02) = 2.007% kept Distance limit 4.57 A violated in 20 structures by 3.12 A, eliminated. Peak unassigned. Peak 172 (0.39, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.463, support = 1.82, residual support = 5.72: QG1 VAL 42 - QE PHE 60 2.77 +/- 1.07 82.415% * 39.0459% (0.34 2.00 7.01) = 75.265% kept QB ALA 64 - QE PHE 60 4.39 +/- 0.60 17.496% * 60.4409% (0.84 1.26 1.76) = 24.734% kept QB ALA 47 - QE PHE 60 10.52 +/- 0.63 0.089% * 0.5132% (0.45 0.02 0.02) = 0.001% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 173 (2.28, 7.29, 132.36 ppm): 9 chemical-shift based assignments, quality = 0.822, support = 2.01, residual support = 4.83: HB2 ASP- 44 - QD PHE 60 2.96 +/- 0.28 57.716% * 46.0756% (0.87 1.79 2.01) = 55.572% kept HB3 PHE 72 - QD PHE 60 3.61 +/- 1.31 41.263% * 51.5185% (0.76 2.27 8.37) = 44.423% kept HG12 ILE 119 - QD PHE 60 6.28 +/- 0.93 0.958% * 0.2023% (0.34 0.02 0.02) = 0.004% QG GLU- 15 - QD PHE 60 10.60 +/- 1.23 0.032% * 0.5611% (0.95 0.02 0.02) = 0.000% QG GLU- 14 - QD PHE 60 12.38 +/- 1.07 0.011% * 0.4954% (0.84 0.02 0.02) = 0.000% QG GLN 90 - QD PHE 60 13.17 +/- 0.48 0.008% * 0.4074% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - QD PHE 60 13.10 +/- 0.83 0.010% * 0.1039% (0.18 0.02 0.02) = 0.000% QB MET 11 - QD PHE 60 18.91 +/- 2.03 0.002% * 0.5319% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - QD PHE 60 19.39 +/- 1.01 0.001% * 0.1039% (0.18 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 174 (6.98, 6.69, 132.41 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 2.84, residual support = 85.9: O QE PHE 72 - QD PHE 72 2.23 +/- 0.00 99.996% * 99.2775% (0.87 2.84 85.92) = 100.000% kept HD22 ASN 28 - QD PHE 72 13.28 +/- 0.37 0.002% * 0.5215% (0.65 0.02 0.02) = 0.000% HN ALA 47 - QD PHE 72 14.09 +/- 0.49 0.002% * 0.2010% (0.25 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.00 A, kept. Peak 175 (7.30, 6.69, 132.41 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 2.82, residual support = 8.37: QD PHE 60 - QD PHE 72 3.18 +/- 0.61 95.455% * 98.4299% (0.76 2.82 8.37) = 99.988% kept HN LYS+ 66 - QD PHE 72 5.89 +/- 0.28 4.300% * 0.2543% (0.28 0.02 0.21) = 0.012% HE3 TRP 27 - QD PHE 72 9.29 +/- 0.39 0.219% * 0.2281% (0.25 0.02 0.02) = 0.001% HN LYS+ 81 - QD PHE 72 17.93 +/- 0.48 0.004% * 0.9067% (0.99 0.02 0.02) = 0.000% QD PHE 55 - QD PHE 72 13.68 +/- 0.77 0.022% * 0.1810% (0.20 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.08 A, kept. Peak 176 (7.60, 6.69, 132.41 ppm): 7 chemical-shift based assignments, quality = 0.232, support = 2.16, residual support = 9.28: QE PHE 60 - QD PHE 72 3.22 +/- 0.68 92.508% * 41.4631% (0.18 2.31 8.37) = 90.862% kept HN LEU 63 - QD PHE 72 5.45 +/- 0.36 7.339% * 52.5386% (0.80 0.64 18.41) = 9.133% kept HZ2 TRP 87 - QD PHE 72 12.23 +/- 0.67 0.063% * 1.4880% (0.73 0.02 0.02) = 0.002% HN ILE 56 - QD PHE 72 12.93 +/- 0.85 0.035% * 1.4076% (0.69 0.02 0.02) = 0.001% HD21 ASN 28 - QD PHE 72 14.38 +/- 0.41 0.020% * 1.8378% (0.90 0.02 0.02) = 0.001% HN LYS+ 111 - QD PHE 72 14.06 +/- 0.61 0.023% * 0.6325% (0.31 0.02 0.02) = 0.000% HN ALA 84 - QD PHE 72 15.80 +/- 0.51 0.012% * 0.6325% (0.31 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.02 A, kept. Peak 177 (9.36, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.41, residual support = 85.9: HN PHE 72 - QD PHE 72 3.10 +/- 0.38 99.939% * 99.8166% (0.98 5.41 85.92) = 100.000% kept HN LEU 104 - QD PHE 72 11.17 +/- 0.56 0.061% * 0.1834% (0.49 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 178 (6.70, 6.99, 130.46 ppm): 3 chemical-shift based assignments, quality = 0.717, support = 2.13, residual support = 85.9: O T QD PHE 72 - QE PHE 72 2.23 +/- 0.00 46.805% * 64.2265% (0.69 10.00 2.84 85.92) = 61.268% kept O T HZ PHE 72 - QE PHE 72 2.18 +/- 0.00 53.190% * 35.7280% (0.76 10.00 1.00 85.92) = 38.732% kept QE PHE 45 - QE PHE 72 10.38 +/- 0.79 0.005% * 0.0455% (0.49 1.00 0.02 0.02) = 0.000% Distance limit 2.62 A violated in 0 structures by 0.00 A, kept. Peak 179 (7.30, 6.99, 130.46 ppm): 5 chemical-shift based assignments, quality = 0.652, support = 0.901, residual support = 6.48: QD PHE 60 - QE PHE 72 4.69 +/- 0.76 54.775% * 71.0085% (0.76 0.90 8.37) = 76.912% kept HN LYS+ 66 - QE PHE 72 4.83 +/- 0.35 44.863% * 26.0215% (0.28 0.91 0.21) = 23.084% kept HE3 TRP 27 - QE PHE 72 11.01 +/- 0.43 0.274% * 0.5149% (0.25 0.02 0.02) = 0.003% QD PHE 55 - QE PHE 72 13.66 +/- 0.94 0.079% * 0.4086% (0.20 0.02 0.02) = 0.001% HN LYS+ 81 - QE PHE 72 19.69 +/- 0.67 0.008% * 2.0465% (0.99 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 1 structures by 0.22 A, kept. Peak 180 (6.99, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 1.0, residual support = 85.9: O QE PHE 72 - HZ PHE 72 2.18 +/- 0.00 99.999% * 98.2767% (1.00 1.00 85.92) = 100.000% kept HN ALA 47 - HZ PHE 72 18.53 +/- 0.90 0.000% * 1.1153% (0.57 0.02 0.02) = 0.000% HD22 ASN 28 - HZ PHE 72 17.44 +/- 0.49 0.000% * 0.6080% (0.31 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 181 (5.29, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 4.42, residual support = 85.9: HA PHE 72 - QD PHE 72 2.72 +/- 0.29 99.920% * 99.8282% (0.90 4.42 85.92) = 100.000% kept HA MET 96 - QD PHE 72 9.19 +/- 0.69 0.080% * 0.1718% (0.34 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 182 (4.83, 6.69, 132.41 ppm): 5 chemical-shift based assignments, quality = 0.333, support = 0.02, residual support = 0.02: HA PHE 45 - QD PHE 72 10.08 +/- 0.55 83.351% * 9.9133% (0.22 0.02 0.02) = 71.153% kept HA THR 23 - QD PHE 72 15.92 +/- 0.38 5.484% * 28.8048% (0.65 0.02 0.02) = 13.604% kept HA ASP- 78 - QD PHE 72 18.64 +/- 0.37 2.100% * 41.1037% (0.92 0.02 0.02) = 7.433% kept HA LEU 80 - QD PHE 72 16.56 +/- 0.67 4.368% * 12.3802% (0.28 0.02 0.02) = 4.656% kept HB THR 23 - QD PHE 72 16.35 +/- 0.45 4.697% * 7.7981% (0.18 0.02 0.02) = 3.154% kept Distance limit 4.29 A violated in 20 structures by 5.48 A, eliminated. Peak unassigned. Peak 183 (2.85, 6.69, 132.41 ppm): 4 chemical-shift based assignments, quality = 0.81, support = 3.17, residual support = 49.1: T HA ALA 64 - QD PHE 72 2.44 +/- 0.55 53.658% * 82.2895% (0.92 10.00 2.96 42.25) = 84.383% kept O T HB2 PHE 72 - QD PHE 72 2.46 +/- 0.14 46.322% * 17.6413% (0.20 10.00 4.34 85.92) = 15.617% kept QE LYS+ 66 - QD PHE 72 9.12 +/- 0.58 0.018% * 0.0222% (0.25 1.00 0.02 0.21) = 0.000% HB3 ASN 35 - QD PHE 72 14.41 +/- 0.50 0.001% * 0.0469% (0.53 1.00 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 184 (2.27, 6.69, 132.41 ppm): 9 chemical-shift based assignments, quality = 0.98, support = 4.56, residual support = 85.9: O T HB3 PHE 72 - QD PHE 72 2.40 +/- 0.12 98.145% * 99.4111% (0.98 10.00 4.56 85.92) = 99.998% kept HB2 ASP- 44 - QD PHE 72 5.27 +/- 0.76 1.366% * 0.0936% (0.92 1.00 0.02 0.02) = 0.001% QG GLU- 15 - QD PHE 72 6.93 +/- 1.33 0.337% * 0.0847% (0.84 1.00 0.02 0.02) = 0.000% HG12 ILE 119 - QD PHE 72 7.51 +/- 0.45 0.124% * 0.0880% (0.87 1.00 0.02 0.02) = 0.000% QG GLU- 14 - QD PHE 72 10.10 +/- 0.96 0.022% * 0.0959% (0.95 1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QD PHE 72 13.75 +/- 0.64 0.003% * 0.0494% (0.49 1.00 0.02 0.02) = 0.000% QG GLN 90 - QD PHE 72 15.82 +/- 0.64 0.001% * 0.1012% (1.00 1.00 0.02 0.02) = 0.000% QB MET 11 - QD PHE 72 16.11 +/- 1.72 0.001% * 0.0381% (0.38 1.00 0.02 0.02) = 0.000% HG3 MET 92 - QD PHE 72 17.60 +/- 0.73 0.001% * 0.0381% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 185 (1.39, 6.69, 132.41 ppm): 12 chemical-shift based assignments, quality = 0.797, support = 0.863, residual support = 5.85: T HB VAL 42 - QD PHE 72 3.13 +/- 0.56 97.182% * 66.1587% (0.80 10.00 0.87 5.88) = 99.488% kept HB3 LEU 73 - QD PHE 72 7.09 +/- 0.25 1.042% * 31.5173% (0.73 1.00 4.56 39.53) = 0.508% HG3 LYS+ 65 - QD PHE 72 7.41 +/- 0.71 0.989% * 0.1525% (0.80 1.00 0.02 0.02) = 0.002% HB3 LYS+ 74 - QD PHE 72 8.76 +/- 0.44 0.303% * 0.1078% (0.57 1.00 0.02 0.02) = 0.001% QB LEU 98 - QD PHE 72 9.18 +/- 0.49 0.197% * 0.1591% (0.84 1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD PHE 72 10.65 +/- 0.99 0.122% * 0.1652% (0.87 1.00 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QD PHE 72 16.03 +/- 0.57 0.008% * 1.1553% (0.61 10.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD PHE 72 12.32 +/- 1.76 0.072% * 0.1002% (0.53 1.00 0.02 0.02) = 0.000% QB ALA 12 - QD PHE 72 13.02 +/- 1.36 0.033% * 0.1888% (0.99 1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD PHE 72 12.57 +/- 0.69 0.031% * 0.0927% (0.49 1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 72 14.63 +/- 0.90 0.013% * 0.0715% (0.38 1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 72 16.32 +/- 1.29 0.007% * 0.1308% (0.69 1.00 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.01 A, kept. Peak 186 (1.00, 6.69, 132.41 ppm): 8 chemical-shift based assignments, quality = 0.41, support = 1.5, residual support = 35.4: T QD1 LEU 67 - QD PHE 72 4.33 +/- 0.84 78.016% * 97.5868% (0.41 10.00 1.50 35.52) = 99.763% kept T QD1 ILE 119 - QD PHE 72 6.57 +/- 0.54 9.885% * 1.6652% (0.53 10.00 0.02 0.02) = 0.216% QD2 LEU 40 - QD PHE 72 6.74 +/- 0.47 8.365% * 0.1419% (0.45 1.00 0.02 0.02) = 0.016% HB VAL 75 - QD PHE 72 10.08 +/- 0.47 0.709% * 0.3102% (0.98 1.00 0.02 0.02) = 0.003% HG3 LYS+ 74 - QD PHE 72 9.01 +/- 0.84 1.730% * 0.0705% (0.22 1.00 0.02 0.02) = 0.002% HB2 LEU 104 - QD PHE 72 10.42 +/- 0.53 0.551% * 0.0789% (0.25 1.00 0.02 0.02) = 0.001% QG2 ILE 103 - QD PHE 72 11.12 +/- 0.57 0.384% * 0.0977% (0.31 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QD PHE 72 11.59 +/- 1.02 0.359% * 0.0488% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 5 structures by 0.34 A, kept. Peak 187 (0.79, 6.69, 132.41 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 5.81, residual support = 39.5: QD2 LEU 73 - QD PHE 72 4.40 +/- 0.32 86.851% * 98.9974% (0.95 5.81 39.53) = 99.985% kept QG1 VAL 43 - QD PHE 72 6.52 +/- 0.44 8.690% * 0.0555% (0.15 0.02 0.02) = 0.006% QD1 ILE 56 - QD PHE 72 9.74 +/- 0.59 0.884% * 0.3568% (0.99 0.02 0.02) = 0.004% QG1 VAL 41 - QD PHE 72 7.87 +/- 0.29 2.917% * 0.1001% (0.28 0.02 0.02) = 0.003% HG LEU 31 - QD PHE 72 10.90 +/- 0.73 0.449% * 0.3007% (0.84 0.02 0.02) = 0.002% HG3 LYS+ 121 - QD PHE 72 12.80 +/- 1.02 0.209% * 0.1894% (0.53 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.19 A, kept. Peak 188 (0.41, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.86, residual support = 42.2: T QB ALA 64 - QD PHE 72 2.33 +/- 0.30 99.946% * 99.9781% (0.80 10.00 4.86 42.25) = 100.000% kept QD1 LEU 115 - QD PHE 72 9.16 +/- 1.11 0.054% * 0.0219% (0.18 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 189 (0.20, 6.69, 132.41 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 1.84, residual support = 35.9: T QG2 VAL 70 - QD PHE 72 3.18 +/- 0.41 100.000% *100.0000% (0.65 10.00 1.84 35.86) = 100.000% kept Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 190 (2.86, 6.99, 130.46 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.06, residual support = 42.2: T HA ALA 64 - QE PHE 72 2.42 +/- 0.35 99.875% * 99.5248% (0.38 10.00 4.06 42.25) = 100.000% kept QE LYS+ 66 - QE PHE 72 7.75 +/- 0.57 0.123% * 0.2123% (0.80 1.00 0.02 0.21) = 0.000% HB3 ASN 35 - QE PHE 72 14.89 +/- 0.48 0.003% * 0.2628% (0.99 1.00 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 191 (2.21, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.991, support = 3.3, residual support = 35.9: T HB VAL 70 - QE PHE 72 2.35 +/- 0.74 99.505% * 98.7668% (0.99 10.00 3.30 35.86) = 99.997% kept T QG GLN 17 - QE PHE 72 7.95 +/- 0.57 0.254% * 0.9617% (0.97 10.00 0.02 0.02) = 0.002% HB2 MET 96 - QE PHE 72 9.16 +/- 1.11 0.138% * 0.0832% (0.84 1.00 0.02 0.02) = 0.000% HB2 ASP- 105 - QE PHE 72 10.21 +/- 1.18 0.072% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - QE PHE 72 12.86 +/- 0.68 0.011% * 0.0374% (0.38 1.00 0.02 0.02) = 0.000% HB2 LYS+ 38 - QE PHE 72 12.77 +/- 0.47 0.017% * 0.0154% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - QE PHE 72 19.18 +/- 0.48 0.001% * 0.0894% (0.90 1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - QE PHE 72 16.79 +/- 0.66 0.003% * 0.0308% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 1 structures by 0.10 A, kept. Peak 192 (1.99, 6.99, 130.46 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 3.1, residual support = 35.5: T HB2 LEU 67 - QE PHE 72 2.48 +/- 0.64 97.620% * 98.9499% (0.45 10.00 3.10 35.52) = 99.998% kept HG2 PRO 68 - QE PHE 72 6.92 +/- 0.87 0.768% * 0.1767% (0.80 1.00 0.02 0.02) = 0.001% HB VAL 18 - QE PHE 72 7.25 +/- 1.21 0.936% * 0.0491% (0.22 1.00 0.02 2.95) = 0.000% HB ILE 19 - QE PHE 72 8.86 +/- 0.54 0.130% * 0.1603% (0.73 1.00 0.02 0.02) = 0.000% QB GLU- 15 - QE PHE 72 7.88 +/- 1.05 0.346% * 0.0387% (0.18 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - QE PHE 72 8.79 +/- 0.50 0.149% * 0.0387% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - QE PHE 72 11.21 +/- 1.15 0.023% * 0.1843% (0.84 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - QE PHE 72 12.18 +/- 0.61 0.016% * 0.1914% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 114 - QE PHE 72 12.49 +/- 1.12 0.010% * 0.1428% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - QE PHE 72 19.33 +/- 0.48 0.001% * 0.0681% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.01 A, kept. Peak 193 (1.41, 6.99, 130.46 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 3.1, residual support = 35.5: HB3 LEU 67 - QE PHE 72 2.69 +/- 0.71 96.968% * 89.3769% (0.38 3.10 35.52) = 99.978% kept QB ALA 61 - QE PHE 72 7.08 +/- 0.52 0.955% * 0.8091% (0.53 0.02 0.02) = 0.009% QG LYS+ 66 - QE PHE 72 6.41 +/- 0.48 1.567% * 0.3424% (0.22 0.02 0.21) = 0.006% QB LEU 98 - QE PHE 72 9.24 +/- 0.69 0.179% * 0.9949% (0.65 0.02 0.02) = 0.002% HG12 ILE 19 - QE PHE 72 9.51 +/- 0.75 0.135% * 1.2845% (0.84 0.02 0.02) = 0.002% HD3 LYS+ 121 - QE PHE 72 10.70 +/- 1.88 0.093% * 1.4196% (0.92 0.02 0.02) = 0.002% HB3 LYS+ 74 - QE PHE 72 10.84 +/- 0.48 0.054% * 1.3792% (0.90 0.02 0.02) = 0.001% QB ALA 110 - QE PHE 72 12.57 +/- 0.93 0.027% * 1.1753% (0.76 0.02 0.02) = 0.000% QB ALA 12 - QE PHE 72 13.95 +/- 1.51 0.012% * 0.5772% (0.38 0.02 0.02) = 0.000% HB2 LEU 80 - QE PHE 72 16.41 +/- 0.97 0.004% * 1.5243% (0.99 0.02 0.02) = 0.000% HG LEU 80 - QE PHE 72 15.92 +/- 1.01 0.005% * 1.1167% (0.73 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.02 A, kept. Peak 194 (1.00, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 4.15, residual support = 35.5: T QD1 LEU 67 - QE PHE 72 2.73 +/- 0.45 95.854% * 98.1791% (0.41 10.00 4.15 35.52) = 99.966% kept T QD1 ILE 119 - QE PHE 72 5.75 +/- 0.51 2.425% * 1.2564% (0.53 10.00 0.02 0.02) = 0.032% QD2 LEU 40 - QE PHE 72 5.99 +/- 0.54 1.488% * 0.1071% (0.45 1.00 0.02 0.02) = 0.002% HB2 LEU 104 - QE PHE 72 9.39 +/- 0.89 0.099% * 0.0595% (0.25 1.00 0.02 0.02) = 0.000% HB VAL 75 - QE PHE 72 11.87 +/- 0.67 0.022% * 0.2341% (0.98 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - QE PHE 72 10.79 +/- 0.94 0.043% * 0.0737% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - QE PHE 72 10.93 +/- 0.90 0.040% * 0.0532% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - QE PHE 72 11.71 +/- 1.25 0.030% * 0.0368% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.00 A, kept. Peak 196 (0.89, 6.99, 130.46 ppm): 5 chemical-shift based assignments, quality = 0.673, support = 4.44, residual support = 20.1: HB3 LEU 63 - QE PHE 72 2.43 +/- 0.75 64.320% * 81.0951% (0.73 4.47 18.41) = 90.423% kept QG1 VAL 70 - QE PHE 72 2.97 +/- 0.66 30.424% * 18.1313% (0.18 4.15 35.86) = 9.563% kept QD1 LEU 40 - QE PHE 72 4.05 +/- 0.56 4.939% * 0.1541% (0.31 0.02 0.02) = 0.013% QG1 VAL 18 - QE PHE 72 6.33 +/- 0.91 0.313% * 0.1245% (0.25 0.02 2.95) = 0.001% QG1 VAL 108 - QE PHE 72 13.28 +/- 1.07 0.003% * 0.4949% (0.99 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 197 (0.58, 6.99, 130.46 ppm): 7 chemical-shift based assignments, quality = 0.87, support = 3.73, residual support = 18.4: QD1 LEU 63 - QE PHE 72 2.98 +/- 0.74 59.760% * 51.9787% (0.98 3.36 18.41) = 62.514% kept QD2 LEU 63 - QE PHE 72 3.22 +/- 0.57 39.570% * 47.0685% (0.69 4.34 18.41) = 37.484% kept QD1 LEU 73 - QE PHE 72 8.01 +/- 0.14 0.148% * 0.3096% (0.98 0.02 39.53) = 0.001% QD2 LEU 115 - QE PHE 72 8.15 +/- 0.77 0.162% * 0.2293% (0.73 0.02 0.02) = 0.001% QD1 LEU 104 - QE PHE 72 8.28 +/- 0.83 0.154% * 0.1416% (0.45 0.02 0.02) = 0.000% QG2 VAL 41 - QE PHE 72 7.66 +/- 0.37 0.200% * 0.0553% (0.18 0.02 0.02) = 0.000% QD2 LEU 80 - QE PHE 72 13.37 +/- 0.67 0.007% * 0.2170% (0.69 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 198 (0.38, 6.99, 130.46 ppm): 4 chemical-shift based assignments, quality = 0.671, support = 4.02, residual support = 39.3: QB ALA 64 - QE PHE 72 3.49 +/- 0.33 31.998% * 95.5530% (0.69 4.35 42.25) = 91.958% kept QG1 VAL 42 - QE PHE 72 2.90 +/- 0.89 67.991% * 3.9326% (0.49 0.25 5.88) = 8.042% kept QB ALA 47 - QE PHE 72 14.83 +/- 0.73 0.004% * 0.3879% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 112 - QE PHE 72 13.93 +/- 1.00 0.007% * 0.1266% (0.20 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 199 (0.19, 6.99, 130.46 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 4.44, residual support = 35.9: T QG2 VAL 70 - QE PHE 72 2.51 +/- 0.40 100.000% *100.0000% (0.90 10.00 4.44 35.86) = 100.000% kept Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 200 (2.85, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.647, support = 2.81, residual support = 42.2: T HA ALA 64 - HZ PHE 72 3.65 +/- 0.48 98.458% * 99.7900% (0.65 10.00 2.81 42.25) = 99.999% kept QE LYS+ 66 - HZ PHE 72 8.01 +/- 0.77 1.530% * 0.0812% (0.53 1.00 0.02 0.21) = 0.001% HB3 ASN 35 - HZ PHE 72 17.07 +/- 0.63 0.012% * 0.1288% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.01 A, kept. Peak 201 (2.20, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 3.3, residual support = 35.9: T HB VAL 70 - HZ PHE 72 3.14 +/- 0.80 99.567% * 98.2503% (0.92 10.00 3.30 35.86) = 99.997% kept T QG GLN 17 - HZ PHE 72 9.95 +/- 0.63 0.233% * 1.0272% (0.97 10.00 0.02 0.02) = 0.002% T HB2 MET 96 - HZ PHE 72 11.38 +/- 1.24 0.152% * 0.5600% (0.53 10.00 0.02 0.02) = 0.001% HB2 LYS+ 38 - HZ PHE 72 14.29 +/- 0.77 0.023% * 0.0399% (0.38 1.00 0.02 0.02) = 0.000% HG2 GLU- 100 - HZ PHE 72 14.29 +/- 0.78 0.023% * 0.0164% (0.15 1.00 0.02 0.02) = 0.000% HB2 GLU- 25 - HZ PHE 72 22.51 +/- 0.55 0.002% * 0.1062% (1.00 1.00 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.05 A, kept. Peak 202 (1.99, 6.71, 127.90 ppm): 10 chemical-shift based assignments, quality = 0.445, support = 2.94, residual support = 35.3: T HB2 LEU 67 - HZ PHE 72 3.23 +/- 0.71 90.516% * 91.8206% (0.45 10.00 2.96 35.52) = 99.270% kept HG2 PRO 68 - HZ PHE 72 8.00 +/- 1.95 8.279% * 7.3689% (0.80 1.00 0.90 0.02) = 0.729% HB VAL 18 - HZ PHE 72 9.06 +/- 1.37 0.634% * 0.0456% (0.22 1.00 0.02 2.95) = 0.000% HB ILE 19 - HZ PHE 72 11.00 +/- 0.55 0.108% * 0.1487% (0.73 1.00 0.02 0.02) = 0.000% QB GLU- 15 - HZ PHE 72 10.05 +/- 1.14 0.278% * 0.0359% (0.18 1.00 0.02 0.02) = 0.000% HB2 LEU 115 - HZ PHE 72 13.17 +/- 1.56 0.029% * 0.1711% (0.84 1.00 0.02 0.02) = 0.000% HB2 GLN 17 - HZ PHE 72 10.91 +/- 0.63 0.122% * 0.0359% (0.18 1.00 0.02 0.02) = 0.000% HG3 PRO 58 - HZ PHE 72 14.08 +/- 0.75 0.017% * 0.1777% (0.87 1.00 0.02 0.02) = 0.000% QB GLU- 114 - HZ PHE 72 14.37 +/- 1.46 0.016% * 0.1325% (0.65 1.00 0.02 0.02) = 0.000% HB3 GLU- 25 - HZ PHE 72 22.66 +/- 0.56 0.001% * 0.0632% (0.31 1.00 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.07 A, kept. Peak 203 (1.41, 6.71, 127.90 ppm): 11 chemical-shift based assignments, quality = 0.373, support = 2.93, residual support = 35.1: HB3 LEU 67 - HZ PHE 72 3.55 +/- 0.87 92.044% * 76.8790% (0.38 2.96 35.52) = 98.746% kept QG LYS+ 66 - HZ PHE 72 6.68 +/- 0.65 6.384% * 13.8594% (0.22 0.90 0.21) = 1.235% kept QB ALA 61 - HZ PHE 72 8.43 +/- 0.39 0.859% * 0.7289% (0.53 0.02 0.02) = 0.009% HD3 LYS+ 121 - HZ PHE 72 11.64 +/- 2.38 0.233% * 1.2789% (0.92 0.02 0.02) = 0.004% QB LEU 98 - HZ PHE 72 10.73 +/- 0.85 0.222% * 0.8962% (0.65 0.02 0.02) = 0.003% HG12 ILE 19 - HZ PHE 72 11.83 +/- 0.77 0.135% * 1.1572% (0.84 0.02 0.02) = 0.002% HB3 LYS+ 74 - HZ PHE 72 13.27 +/- 0.51 0.057% * 1.2425% (0.90 0.02 0.02) = 0.001% QB ALA 110 - HZ PHE 72 14.80 +/- 1.17 0.035% * 1.0588% (0.76 0.02 0.02) = 0.001% QB ALA 12 - HZ PHE 72 16.56 +/- 1.72 0.018% * 0.5200% (0.38 0.02 0.02) = 0.000% HB2 LEU 80 - HZ PHE 72 19.49 +/- 1.03 0.006% * 1.3732% (0.99 0.02 0.02) = 0.000% HG LEU 80 - HZ PHE 72 18.94 +/- 1.11 0.007% * 1.0060% (0.73 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.11 A, kept. Peak 204 (1.00, 6.71, 127.90 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 3.99, residual support = 35.5: T QD1 LEU 67 - HZ PHE 72 2.41 +/- 0.62 99.148% * 96.1534% (0.41 10.00 3.99 35.52) = 99.994% kept T QD1 ILE 119 - HZ PHE 72 6.74 +/- 0.84 0.425% * 1.2305% (0.53 10.00 0.02 0.02) = 0.005% QD2 LEU 40 - HZ PHE 72 6.68 +/- 0.73 0.369% * 0.1049% (0.45 1.00 0.02 0.02) = 0.000% T HB VAL 75 - HZ PHE 72 14.52 +/- 0.72 0.005% * 2.2925% (0.98 10.00 0.02 0.02) = 0.000% HB2 LEU 104 - HZ PHE 72 10.55 +/- 1.36 0.029% * 0.0583% (0.25 1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HZ PHE 72 12.44 +/- 1.29 0.013% * 0.0722% (0.31 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HZ PHE 72 13.36 +/- 1.00 0.007% * 0.0521% (0.22 1.00 0.02 0.02) = 0.000% QG2 VAL 108 - HZ PHE 72 13.88 +/- 1.47 0.005% * 0.0361% (0.15 1.00 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 1 structures by 0.04 A, kept. Peak 205 (0.88, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.828, support = 2.83, residual support = 22.0: T HB3 LEU 63 - HZ PHE 72 2.84 +/- 0.97 59.392% * 71.5017% (0.95 10.00 3.04 18.41) = 79.316% kept T QG1 VAL 70 - HZ PHE 72 3.10 +/- 0.67 39.037% * 28.3684% (0.38 10.00 2.03 35.86) = 20.684% kept QD1 LEU 123 - HZ PHE 72 6.23 +/- 1.17 1.126% * 0.0150% (0.20 1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HZ PHE 72 7.96 +/- 0.98 0.265% * 0.0368% (0.49 1.00 0.02 2.95) = 0.000% QD1 LEU 71 - HZ PHE 72 7.99 +/- 0.60 0.177% * 0.0150% (0.20 1.00 0.02 19.70) = 0.000% QG1 VAL 108 - HZ PHE 72 15.63 +/- 1.34 0.004% * 0.0631% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 206 (0.58, 6.71, 127.90 ppm): 7 chemical-shift based assignments, quality = 0.778, support = 2.45, residual support = 18.4: QD2 LEU 63 - HZ PHE 72 3.21 +/- 1.07 81.064% * 32.3416% (0.69 2.16 18.41) = 68.808% kept QD1 LEU 63 - HZ PHE 72 4.28 +/- 0.93 17.911% * 66.3430% (0.98 3.10 18.41) = 31.186% kept QD1 LEU 73 - HZ PHE 72 9.76 +/- 0.14 0.254% * 0.4274% (0.98 0.02 39.53) = 0.003% QD2 LEU 115 - HZ PHE 72 9.54 +/- 1.07 0.201% * 0.3166% (0.73 0.02 0.02) = 0.002% QD1 LEU 104 - HZ PHE 72 9.01 +/- 1.11 0.244% * 0.1955% (0.45 0.02 0.02) = 0.001% QG2 VAL 41 - HZ PHE 72 9.07 +/- 0.43 0.313% * 0.0764% (0.18 0.02 0.02) = 0.001% QD2 LEU 80 - HZ PHE 72 15.90 +/- 0.75 0.012% * 0.2995% (0.69 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.03 A, kept. Peak 207 (0.19, 6.71, 127.90 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 4.44, residual support = 35.9: T QG2 VAL 70 - HZ PHE 72 2.92 +/- 0.64 100.000% *100.0000% (0.90 10.00 4.44 35.86) = 100.000% kept Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 208 (10.56, 7.75, 128.42 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 1.88, residual support = 65.7: O HE1 TRP 87 - HD1 TRP 87 2.64 +/- 0.00 100.000% *100.0000% (0.98 1.88 65.69) = 100.000% kept Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 209 (10.56, 7.61, 114.70 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 65.7: O HE1 TRP 87 - HZ2 TRP 87 2.85 +/- 0.00 99.999% * 99.9133% (0.98 1.00 65.69) = 100.000% kept HE1 TRP 87 - HN ILE 56 18.29 +/- 0.60 0.001% * 0.0867% (0.04 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 210 (7.13, 7.71, 120.66 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 1.0, residual support = 65.7: O T HZ3 TRP 87 - HE3 TRP 87 2.49 +/- 0.00 99.966% * 99.7206% (0.98 10.00 1.00 65.69) = 100.000% kept QD PHE 97 - HE3 TRP 87 9.57 +/- 0.55 0.034% * 0.2030% (1.00 1.00 0.02 0.02) = 0.000% HE3 TRP 49 - HE3 TRP 87 23.96 +/- 0.55 0.000% * 0.0764% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 211 (7.61, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.991, support = 1.0, residual support = 65.7: O HZ2 TRP 87 - HH2 TRP 87 2.52 +/- 0.00 99.855% * 95.7740% (0.99 1.00 65.69) = 99.997% kept HD21 ASN 28 - HH2 TRP 87 7.85 +/- 0.67 0.130% * 1.8943% (0.98 0.02 0.02) = 0.003% QE PHE 60 - HH2 TRP 87 11.39 +/- 1.23 0.014% * 0.9407% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HH2 TRP 87 18.50 +/- 0.65 0.001% * 0.7945% (0.41 0.02 0.02) = 0.000% HN ILE 56 - HH2 TRP 87 21.12 +/- 0.62 0.000% * 0.5965% (0.31 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 212 (7.22, 7.61, 114.70 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 1.0, residual support = 65.7: O HH2 TRP 87 - HZ2 TRP 87 2.52 +/- 0.00 99.251% * 97.3925% (0.90 1.00 65.69) = 100.000% kept HN PHE 59 - HN ILE 56 5.93 +/- 0.64 0.746% * 0.0262% (0.01 0.02 17.53) = 0.000% HN HIS 122 - HZ2 TRP 87 18.26 +/- 0.88 0.001% * 1.8141% (0.84 0.02 0.02) = 0.000% HN PHE 59 - HZ2 TRP 87 19.05 +/- 0.64 0.001% * 0.6039% (0.28 0.02 0.02) = 0.000% HN HIS 122 - HN ILE 56 17.00 +/- 0.54 0.001% * 0.0787% (0.04 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 56 21.12 +/- 0.62 0.000% * 0.0845% (0.04 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 213 (6.74, 7.61, 114.70 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 0.75, residual support = 6.24: HZ2 TRP 27 - HZ2 TRP 87 2.14 +/- 0.27 99.998% * 99.3931% (0.87 0.75 6.24) = 100.000% kept HZ PHE 72 - HZ2 TRP 87 15.77 +/- 0.93 0.001% * 0.4715% (0.15 0.02 0.02) = 0.000% HZ2 TRP 27 - HN ILE 56 19.63 +/- 0.72 0.000% * 0.1150% (0.04 0.02 0.02) = 0.000% HZ PHE 72 - HN ILE 56 15.87 +/- 1.23 0.001% * 0.0205% (0.01 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 214 (7.35, 7.13, 121.44 ppm): 7 chemical-shift based assignments, quality = 0.573, support = 0.0199, residual support = 0.0199: HD21 ASN 35 - HZ3 TRP 87 11.70 +/- 0.68 57.855% * 11.6802% (0.53 0.02 0.02) = 55.960% kept QE PHE 95 - HZ3 TRP 87 13.79 +/- 0.42 21.793% * 10.8062% (0.49 0.02 0.02) = 19.502% kept HN THR 23 - HZ3 TRP 87 15.72 +/- 0.61 9.881% * 11.6802% (0.53 0.02 0.02) = 9.557% kept HD2 HIS 22 - HZ3 TRP 87 17.98 +/- 1.16 4.685% * 20.4937% (0.92 0.02 0.02) = 7.950% kept HN LEU 67 - HZ3 TRP 87 19.88 +/- 0.72 2.428% * 19.9101% (0.90 0.02 0.02) = 4.004% kept HD1 TRP 49 - HZ3 TRP 87 21.95 +/- 0.37 1.349% * 22.0041% (0.99 0.02 0.02) = 2.457% kept QD PHE 55 - HZ3 TRP 87 20.60 +/- 0.71 2.009% * 3.4254% (0.15 0.02 0.02) = 0.570% Distance limit 3.36 A violated in 20 structures by 7.32 A, eliminated. Peak unassigned. Peak 215 (8.29, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.375, support = 3.73, residual support = 22.3: HN ASP- 86 - HD1 TRP 87 4.16 +/- 0.13 99.787% * 97.7164% (0.38 3.73 22.33) = 99.998% kept HN GLU- 29 - HD1 TRP 87 13.25 +/- 0.21 0.097% * 1.1180% (0.80 0.02 0.02) = 0.001% HN GLN 30 - HD1 TRP 87 13.14 +/- 0.30 0.102% * 0.4309% (0.31 0.02 0.02) = 0.000% HN VAL 18 - HD1 TRP 87 18.40 +/- 0.56 0.014% * 0.7346% (0.53 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.02 A, kept. Peak 216 (-0.01, 7.23, 124.80 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.75, residual support = 2.13: QD1 LEU 31 - HH2 TRP 87 3.73 +/- 0.46 100.000% *100.0000% (0.80 0.75 2.13) = 100.000% kept Distance limit 4.39 A violated in 0 structures by 0.01 A, kept. Peak 217 (0.56, 7.23, 124.80 ppm): 8 chemical-shift based assignments, quality = 0.542, support = 1.88, residual support = 2.87: QD2 LEU 98 - HH2 TRP 87 3.96 +/- 0.54 79.368% * 68.4592% (0.53 1.00 2.00 3.12) = 91.848% kept QG2 VAL 41 - HH2 TRP 87 5.18 +/- 0.59 18.550% * 25.9344% (0.73 1.00 0.55 0.02) = 8.132% kept QD1 LEU 73 - HH2 TRP 87 8.16 +/- 0.71 1.154% * 0.5834% (0.45 1.00 0.02 0.02) = 0.011% QD1 LEU 80 - HH2 TRP 87 10.54 +/- 1.32 0.339% * 0.6846% (0.53 1.00 0.02 0.02) = 0.004% QD2 LEU 80 - HH2 TRP 87 9.70 +/- 0.95 0.444% * 0.2008% (0.15 1.00 0.02 0.02) = 0.002% QD2 LEU 63 - HH2 TRP 87 13.95 +/- 0.82 0.046% * 1.2754% (0.98 1.00 0.02 0.02) = 0.001% QD1 LEU 63 - HH2 TRP 87 12.74 +/- 1.04 0.079% * 0.5834% (0.45 1.00 0.02 0.02) = 0.001% T QD2 LEU 115 - HH2 TRP 87 16.23 +/- 0.78 0.019% * 2.2788% (0.18 10.00 0.02 0.02) = 0.001% Distance limit 4.26 A violated in 0 structures by 0.02 A, kept. Peak 218 (0.72, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 0.75, residual support = 3.12: QD1 LEU 98 - HH2 TRP 87 3.05 +/- 0.70 99.680% * 94.3481% (0.76 0.75 3.12) = 99.993% kept QD2 LEU 104 - HH2 TRP 87 9.25 +/- 0.67 0.262% * 2.3906% (0.73 0.02 0.02) = 0.007% QD1 ILE 19 - HH2 TRP 87 14.14 +/- 0.80 0.023% * 1.8639% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HH2 TRP 87 14.36 +/- 0.48 0.019% * 0.8209% (0.25 0.02 0.02) = 0.000% QG2 VAL 18 - HH2 TRP 87 14.63 +/- 0.56 0.018% * 0.5766% (0.18 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.03 A, kept. Peak 220 (3.41, 7.71, 120.66 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.02, residual support = 65.7: O T HB2 TRP 87 - HE3 TRP 87 2.50 +/- 0.04 99.998% * 99.0099% (1.00 10.00 3.02 65.69) = 100.000% kept T HB2 PHE 60 - HE3 TRP 87 15.81 +/- 0.62 0.002% * 0.9901% (1.00 10.00 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 221 (0.96, 7.71, 120.66 ppm): 7 chemical-shift based assignments, quality = 0.942, support = 0.0961, residual support = 0.0199: T QD1 ILE 103 - HE3 TRP 87 2.73 +/- 0.67 96.006% * 86.7661% (0.95 10.00 0.10 0.02) = 99.616% kept QG2 ILE 103 - HE3 TRP 87 5.09 +/- 0.47 3.878% * 8.2578% (0.28 1.00 0.31 0.02) = 0.383% QD2 LEU 40 - HE3 TRP 87 10.10 +/- 0.47 0.085% * 0.3332% (0.18 1.00 0.02 0.02) = 0.000% QD2 LEU 71 - HE3 TRP 87 13.76 +/- 0.56 0.012% * 1.6502% (0.87 1.00 0.02 0.02) = 0.000% QG2 ILE 119 - HE3 TRP 87 15.80 +/- 0.63 0.005% * 1.9024% (1.00 1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HE3 TRP 87 15.06 +/- 1.12 0.009% * 0.3765% (0.20 1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HE3 TRP 87 16.68 +/- 0.52 0.005% * 0.7140% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.02 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 222 (4.35, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 4.15, residual support = 65.7: HA TRP 87 - HD1 TRP 87 4.49 +/- 0.05 99.890% * 99.0862% (0.80 4.15 65.69) = 100.000% kept HA PHE 59 - HD1 TRP 87 17.95 +/- 0.58 0.025% * 0.5762% (0.97 0.02 0.02) = 0.000% HA LYS+ 99 - HD1 TRP 87 14.88 +/- 0.27 0.076% * 0.0921% (0.15 0.02 0.02) = 0.000% HA ASP- 113 - HD1 TRP 87 21.50 +/- 0.46 0.008% * 0.2455% (0.41 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.23 A, kept. Peak 223 (3.79, 7.75, 128.42 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 4.27, residual support = 10.6: T HA VAL 83 - HD1 TRP 87 4.37 +/- 0.15 98.689% * 95.9068% (0.41 10.00 4.27 10.60) = 99.988% kept T HA VAL 24 - HD1 TRP 87 9.11 +/- 0.39 1.242% * 0.8755% (0.38 10.00 0.02 0.02) = 0.011% T HA GLU- 100 - HD1 TRP 87 16.16 +/- 0.54 0.039% * 1.0459% (0.45 10.00 0.02 0.02) = 0.000% T HA LYS+ 38 - HD1 TRP 87 19.20 +/- 0.35 0.014% * 2.0922% (0.90 10.00 0.02 0.02) = 0.000% HD2 PRO 58 - HD1 TRP 87 18.78 +/- 0.56 0.016% * 0.0796% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 1 structures by 0.37 A, kept. Peak 224 (3.41, 7.75, 128.42 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.96, residual support = 65.7: O HB2 TRP 87 - HD1 TRP 87 3.85 +/- 0.02 99.959% * 95.1876% (1.00 1.00 3.96 65.69) = 99.998% kept T HB2 PHE 60 - HD1 TRP 87 14.16 +/- 0.47 0.041% * 4.8124% (1.00 10.00 0.02 0.02) = 0.002% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 225 (2.94, 7.75, 128.42 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.6, residual support = 22.3: T HB2 ASP- 86 - HD1 TRP 87 3.28 +/- 0.19 99.933% * 98.2033% (1.00 10.00 3.60 22.33) = 100.000% kept T HB2 ASN 28 - HD1 TRP 87 12.59 +/- 0.26 0.033% * 0.8221% (0.84 10.00 0.02 0.02) = 0.000% T HB2 ASN 35 - HD1 TRP 87 16.96 +/- 0.95 0.006% * 0.7881% (0.80 10.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD1 TRP 87 13.54 +/- 0.30 0.021% * 0.0219% (0.22 1.00 0.02 0.02) = 0.000% QE LYS+ 33 - HD1 TRP 87 17.16 +/- 1.26 0.006% * 0.0715% (0.73 1.00 0.02 0.02) = 0.000% QE LYS+ 65 - HD1 TRP 87 20.87 +/- 1.02 0.002% * 0.0931% (0.95 1.00 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 226 (2.48, 7.75, 128.42 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 3.49, residual support = 65.7: O HB3 TRP 87 - HD1 TRP 87 2.74 +/- 0.03 99.538% * 95.8682% (0.25 3.49 65.69) = 99.994% kept HG3 MET 96 - HD1 TRP 87 6.86 +/- 0.55 0.460% * 1.2486% (0.57 0.02 0.02) = 0.006% HG2 GLU- 36 - HD1 TRP 87 21.62 +/- 0.88 0.000% * 1.7660% (0.80 0.02 0.02) = 0.000% HG3 GLN 116 - HD1 TRP 87 21.74 +/- 0.76 0.000% * 0.6807% (0.31 0.02 0.02) = 0.000% HB3 ASP- 62 - HD1 TRP 87 20.48 +/- 0.46 0.001% * 0.4365% (0.20 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 227 (0.07, 7.75, 128.42 ppm): 4 chemical-shift based assignments, quality = 0.872, support = 3.09, residual support = 11.2: T QG2 VAL 83 - HD1 TRP 87 2.66 +/- 0.40 51.088% * 89.1950% (0.90 10.00 3.06 10.60) = 89.937% kept QD1 ILE 89 - HD1 TRP 87 2.69 +/- 0.22 47.657% * 10.6975% (0.65 1.00 3.33 16.56) = 10.062% kept QG2 VAL 43 - HD1 TRP 87 5.01 +/- 0.46 1.203% * 0.0135% (0.14 1.00 0.02 0.02) = 0.000% QD2 LEU 31 - HD1 TRP 87 8.45 +/- 0.43 0.052% * 0.0941% (0.95 1.00 0.02 2.13) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 228 (0.62, 7.75, 128.42 ppm): 3 chemical-shift based assignments, quality = 0.929, support = 0.755, residual support = 16.1: T QG2 ILE 89 - HD1 TRP 87 4.30 +/- 0.06 66.965% * 85.7195% (0.95 10.00 0.69 16.56) = 92.456% kept QG1 VAL 83 - HD1 TRP 87 4.96 +/- 0.69 32.965% * 14.2080% (0.73 1.00 1.50 10.60) = 7.544% kept QD1 LEU 104 - HD1 TRP 87 13.75 +/- 0.72 0.070% * 0.0725% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 229 (0.56, 7.61, 114.70 ppm): 16 chemical-shift based assignments, quality = 0.527, support = 0.737, residual support = 3.06: QD2 LEU 98 - HZ2 TRP 87 4.75 +/- 0.58 52.741% * 84.4550% (0.53 0.75 3.12) = 98.174% kept QG2 VAL 41 - HZ2 TRP 87 5.59 +/- 0.52 20.300% * 3.1084% (0.73 0.02 0.02) = 1.391% kept QD1 LEU 73 - HZ2 TRP 87 7.00 +/- 0.68 5.063% * 1.9191% (0.45 0.02 0.02) = 0.214% QD1 LEU 80 - HZ2 TRP 87 8.48 +/- 1.34 2.859% * 2.2521% (0.53 0.02 0.02) = 0.142% QD2 LEU 80 - HZ2 TRP 87 7.63 +/- 0.95 3.623% * 0.6605% (0.15 0.02 0.02) = 0.053% QD2 LEU 115 - HN ILE 56 6.08 +/- 0.67 13.763% * 0.0325% (0.01 0.02 0.02) = 0.010% QD2 LEU 63 - HZ2 TRP 87 14.11 +/- 0.71 0.073% * 4.1959% (0.98 0.02 0.02) = 0.007% QD1 LEU 63 - HZ2 TRP 87 12.67 +/- 1.02 0.143% * 1.9191% (0.45 0.02 0.02) = 0.006% QD1 LEU 63 - HN ILE 56 9.51 +/- 0.62 0.907% * 0.0833% (0.02 0.02 0.02) = 0.002% QD2 LEU 63 - HN ILE 56 11.48 +/- 0.90 0.311% * 0.1821% (0.04 0.02 0.02) = 0.001% QD2 LEU 115 - HZ2 TRP 87 15.99 +/- 0.83 0.036% * 0.7497% (0.18 0.02 0.02) = 0.001% QD2 LEU 98 - HN ILE 56 15.44 +/- 0.83 0.046% * 0.0977% (0.02 0.02 0.02) = 0.000% QD1 LEU 73 - HN ILE 56 15.39 +/- 0.69 0.045% * 0.0833% (0.02 0.02 0.02) = 0.000% QD1 LEU 80 - HN ILE 56 16.42 +/- 1.52 0.033% * 0.0977% (0.02 0.02 0.02) = 0.000% QG2 VAL 41 - HN ILE 56 17.12 +/- 0.55 0.023% * 0.1349% (0.03 0.02 0.02) = 0.000% QD2 LEU 80 - HN ILE 56 16.29 +/- 0.88 0.035% * 0.0287% (0.01 0.02 0.02) = 0.000% Distance limit 4.54 A violated in 1 structures by 0.10 A, kept. Peak 230 (0.03, 7.61, 114.70 ppm): 4 chemical-shift based assignments, quality = 0.163, support = 0.728, residual support = 2.07: QD1 LEU 31 - HZ2 TRP 87 3.60 +/- 0.39 71.545% * 92.4210% (0.15 0.75 2.13) = 97.015% kept QG2 VAL 43 - HZ2 TRP 87 4.32 +/- 0.67 28.412% * 7.1612% (0.45 0.02 0.02) = 2.985% kept QG2 VAL 43 - HN ILE 56 13.03 +/- 0.59 0.038% * 0.3108% (0.02 0.02 0.02) = 0.000% QD1 LEU 31 - HN ILE 56 18.41 +/- 0.85 0.005% * 0.1070% (0.01 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 231 (4.57, 7.11, 121.95 ppm): 7 chemical-shift based assignments, quality = 0.712, support = 1.8, residual support = 65.2: HA TRP 49 - HE3 TRP 49 4.66 +/- 0.13 80.973% * 54.6602% (0.69 1.90 75.38) = 85.948% kept HA CYS 50 - HE3 TRP 49 6.07 +/- 0.33 16.839% * 42.8899% (0.87 1.18 2.86) = 14.025% kept HA ALA 47 - HE3 TRP 49 8.65 +/- 0.36 2.050% * 0.6388% (0.76 0.02 17.06) = 0.025% HA1 GLY 109 - HE3 TRP 49 15.21 +/- 0.94 0.074% * 0.6982% (0.84 0.02 0.02) = 0.001% HA VAL 108 - HE3 TRP 49 15.91 +/- 0.68 0.054% * 0.5407% (0.65 0.02 0.02) = 0.001% HA CYS 21 - HE3 TRP 49 21.45 +/- 0.51 0.009% * 0.4069% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HE3 TRP 49 31.48 +/- 0.47 0.001% * 0.1654% (0.20 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.08 A, kept. Peak 232 (7.36, 7.11, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 0.02, residual support = 75.3: HD1 TRP 49 - HE3 TRP 49 5.08 +/- 0.00 99.684% * 23.6887% (1.00 0.02 75.38) = 99.853% kept QE PHE 95 - HE3 TRP 49 13.86 +/- 0.56 0.251% * 8.9104% (0.38 0.02 0.02) = 0.095% HD2 HIS 22 - HE3 TRP 49 19.10 +/- 1.82 0.042% * 23.2713% (0.98 0.02 0.02) = 0.041% HN THR 23 - HE3 TRP 49 21.79 +/- 0.56 0.016% * 9.7604% (0.41 0.02 0.02) = 0.007% HN LEU 67 - HE3 TRP 49 26.49 +/- 0.57 0.005% * 19.0107% (0.80 0.02 0.02) = 0.004% HD21 ASN 35 - HE3 TRP 49 34.30 +/- 1.00 0.001% * 15.3585% (0.65 0.02 0.02) = 0.001% Distance limit 3.74 A violated in 20 structures by 1.34 A, eliminated. Peak unassigned. Peak 233 (7.34, 7.18, 125.21 ppm): 8 chemical-shift based assignments, quality = 0.799, support = 0.02, residual support = 68.8: HD1 TRP 49 - HH2 TRP 49 6.66 +/- 0.00 83.056% * 16.7579% (0.84 0.02 75.38) = 91.250% kept QD PHE 55 - HH2 TRP 49 9.14 +/- 0.92 14.823% * 6.8436% (0.34 0.02 0.02) = 6.651% kept QE PHE 95 - HH2 TRP 49 12.62 +/- 0.73 1.885% * 15.3326% (0.76 0.02 0.02) = 1.894% kept HD2 HIS 22 - HH2 TRP 49 20.56 +/- 1.82 0.112% * 13.7814% (0.69 0.02 0.02) = 0.101% HN THR 23 - HH2 TRP 49 22.77 +/- 0.42 0.052% * 16.0651% (0.80 0.02 0.02) = 0.055% HN LEU 67 - HH2 TRP 49 26.08 +/- 0.66 0.023% * 20.0629% (1.00 0.02 0.02) = 0.031% HE3 TRP 27 - HH2 TRP 49 23.45 +/- 0.44 0.044% * 5.5782% (0.28 0.02 0.02) = 0.016% HD21 ASN 35 - HH2 TRP 49 33.46 +/- 0.92 0.005% * 5.5782% (0.28 0.02 0.02) = 0.002% Distance limit 3.66 A violated in 20 structures by 2.79 A, eliminated. Peak unassigned. Peak 234 (4.57, 7.35, 128.88 ppm): 7 chemical-shift based assignments, quality = 0.76, support = 3.27, residual support = 40.8: HA TRP 49 - HD1 TRP 49 4.10 +/- 0.12 33.856% * 44.8181% (0.69 4.25 75.38) = 48.529% kept HA CYS 50 - HD1 TRP 49 4.43 +/- 0.62 25.284% * 39.6469% (0.87 2.98 2.86) = 32.060% kept HA ALA 47 - HD1 TRP 49 3.96 +/- 0.13 40.814% * 14.8702% (0.76 1.27 17.06) = 19.411% kept HA1 GLY 109 - HD1 TRP 49 14.52 +/- 0.87 0.018% * 0.2563% (0.84 0.02 0.02) = 0.000% HA VAL 108 - HD1 TRP 49 13.97 +/- 0.68 0.022% * 0.1985% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HD1 TRP 49 17.19 +/- 0.50 0.006% * 0.1493% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HD1 TRP 49 27.89 +/- 0.48 0.000% * 0.0607% (0.20 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 239 (9.86, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.607, support = 3.87, residual support = 73.5: HN PHE 95 - QD PHE 95 3.39 +/- 0.51 100.000% *100.0000% (0.61 3.87 73.53) = 100.000% kept Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 240 (5.96, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.44, residual support = 73.5: T HA PHE 95 - QD PHE 95 2.15 +/- 0.42 100.000% *100.0000% (0.98 10.00 3.44 73.53) = 100.000% kept Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 241 (4.29, 7.02, 132.19 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 2.0, residual support = 4.66: HA ASP- 44 - QD PHE 95 2.68 +/- 0.57 99.862% * 93.1915% (0.90 2.00 4.66) = 99.999% kept HA ILE 103 - QD PHE 95 11.17 +/- 0.30 0.038% * 0.7546% (0.73 0.02 0.02) = 0.000% HB THR 77 - QD PHE 95 11.60 +/- 0.38 0.032% * 0.8679% (0.84 0.02 0.02) = 0.000% HA SER 85 - QD PHE 95 13.77 +/- 0.45 0.011% * 0.8679% (0.84 0.02 0.02) = 0.000% HA LEU 104 - QD PHE 95 12.20 +/- 0.23 0.022% * 0.2889% (0.28 0.02 0.02) = 0.000% HA ASP- 86 - QD PHE 95 14.66 +/- 0.24 0.007% * 0.7546% (0.73 0.02 0.02) = 0.000% HA1 GLY 51 - QD PHE 95 13.45 +/- 0.34 0.015% * 0.2056% (0.20 0.02 0.02) = 0.000% HA GLU- 79 - QD PHE 95 15.56 +/- 0.31 0.005% * 0.3545% (0.34 0.02 0.02) = 0.000% HA THR 39 - QD PHE 95 15.39 +/- 0.31 0.006% * 0.2889% (0.28 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 95 18.77 +/- 0.64 0.002% * 0.6722% (0.65 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 95 23.32 +/- 1.45 0.000% * 0.7941% (0.76 0.02 0.02) = 0.000% HA MET 11 - QD PHE 95 25.50 +/- 2.57 0.000% * 0.9592% (0.92 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 242 (3.19, 7.02, 132.19 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 3.0, residual support = 73.5: O T HB2 PHE 95 - QD PHE 95 2.36 +/- 0.08 100.000% *100.0000% (0.97 10.00 3.00 73.53) = 100.000% kept Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 243 (2.54, 7.02, 132.19 ppm): 3 chemical-shift based assignments, quality = 0.991, support = 3.31, residual support = 73.5: O T HB3 PHE 95 - QD PHE 95 2.70 +/- 0.15 99.853% * 99.8712% (0.99 10.00 3.31 73.53) = 100.000% kept HG2 GLN 116 - QD PHE 95 8.18 +/- 0.53 0.146% * 0.1008% (1.00 1.00 0.02 0.02) = 0.000% HG2 GLU- 25 - QD PHE 95 20.00 +/- 0.55 0.001% * 0.0280% (0.28 1.00 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 244 (2.40, 7.02, 132.19 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 3.85, residual support = 45.7: T HB VAL 107 - QD PHE 95 2.39 +/- 0.34 99.362% * 99.7392% (0.92 10.00 3.85 45.68) = 100.000% kept QE LYS+ 112 - QD PHE 95 6.88 +/- 0.53 0.446% * 0.0568% (0.53 1.00 0.02 0.02) = 0.000% HB3 PHE 45 - QD PHE 95 7.18 +/- 0.28 0.187% * 0.0568% (0.53 1.00 0.02 1.89) = 0.000% QG GLU- 79 - QD PHE 95 13.99 +/- 0.66 0.004% * 0.0568% (0.53 1.00 0.02 0.02) = 0.000% QG GLN 32 - QD PHE 95 17.69 +/- 0.65 0.001% * 0.0902% (0.84 1.00 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 245 (1.36, 7.02, 132.19 ppm): 16 chemical-shift based assignments, quality = 0.776, support = 0.712, residual support = 4.21: HB3 ASP- 44 - QD PHE 95 3.50 +/- 1.08 76.809% * 40.0303% (0.76 0.75 4.66) = 89.234% kept HB3 PRO 93 - QD PHE 95 5.23 +/- 0.61 14.948% * 16.5640% (1.00 0.24 0.02) = 7.186% kept HB2 LEU 63 - QD PHE 95 6.48 +/- 0.28 3.548% * 33.8849% (0.65 0.75 1.44) = 3.490% kept HB VAL 42 - QD PHE 95 7.26 +/- 0.28 1.948% * 0.4311% (0.31 0.02 1.49) = 0.024% HG3 LYS+ 106 - QD PHE 95 8.70 +/- 0.26 0.643% * 0.8472% (0.61 0.02 0.02) = 0.016% HG LEU 98 - QD PHE 95 9.69 +/- 0.84 0.398% * 1.3480% (0.97 0.02 0.02) = 0.016% QB ALA 84 - QD PHE 95 9.74 +/- 0.30 0.299% * 1.3937% (1.00 0.02 0.02) = 0.012% HB2 LYS+ 112 - QD PHE 95 9.15 +/- 0.32 0.421% * 0.6799% (0.49 0.02 0.02) = 0.008% HG2 LYS+ 111 - QD PHE 95 8.83 +/- 0.37 0.512% * 0.4311% (0.31 0.02 0.02) = 0.006% HB3 LEU 73 - QD PHE 95 9.99 +/- 0.34 0.252% * 0.5242% (0.38 0.02 0.02) = 0.004% HB3 LEU 80 - QD PHE 95 12.46 +/- 0.84 0.066% * 0.7349% (0.53 0.02 0.02) = 0.001% QB ALA 124 - QD PHE 95 14.08 +/- 0.38 0.032% * 1.2527% (0.90 0.02 0.02) = 0.001% HG3 LYS+ 65 - QD PHE 95 12.48 +/- 0.86 0.074% * 0.4311% (0.31 0.02 0.02) = 0.001% HB2 LEU 31 - QD PHE 95 15.11 +/- 0.58 0.023% * 0.5242% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 95 16.54 +/- 1.21 0.015% * 0.5742% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD PHE 95 16.96 +/- 0.61 0.011% * 0.3483% (0.25 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.06 A, kept. Peak 246 (1.15, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.86, residual support = 45.7: T QG2 VAL 107 - QD PHE 95 2.04 +/- 0.25 99.981% * 99.7831% (0.99 10.00 3.86 45.68) = 100.000% kept HG13 ILE 103 - QD PHE 95 10.35 +/- 0.43 0.007% * 0.0806% (0.80 1.00 0.02 0.02) = 0.000% QB ALA 20 - QD PHE 95 10.29 +/- 0.43 0.008% * 0.0490% (0.49 1.00 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD PHE 95 11.55 +/- 0.62 0.004% * 0.0873% (0.87 1.00 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 247 (0.59, 7.02, 132.19 ppm): 7 chemical-shift based assignments, quality = 0.987, support = 1.18, residual support = 7.57: T QD2 LEU 115 - QD PHE 95 3.93 +/- 0.48 57.402% * 92.6441% (0.99 10.00 1.19 7.86) = 95.357% kept QD1 LEU 63 - QD PHE 95 4.34 +/- 0.59 37.907% * 6.8222% (0.90 1.00 0.97 1.44) = 4.637% kept QD2 LEU 63 - QD PHE 95 6.25 +/- 0.43 3.814% * 0.0485% (0.31 1.00 0.02 1.44) = 0.003% QD1 LEU 73 - QD PHE 95 8.89 +/- 0.56 0.459% * 0.1409% (0.90 1.00 0.02 0.02) = 0.001% QD1 LEU 104 - QD PHE 95 10.40 +/- 0.56 0.179% * 0.1313% (0.84 1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD PHE 95 11.24 +/- 0.75 0.118% * 0.1540% (0.98 1.00 0.02 0.02) = 0.000% QG1 VAL 83 - QD PHE 95 11.08 +/- 0.58 0.122% * 0.0590% (0.38 1.00 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 248 (0.38, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 0.75, residual support = 1.49: T QG1 VAL 42 - QD PHE 95 4.27 +/- 0.22 93.827% * 96.6236% (0.65 10.00 0.75 1.49) = 99.959% kept T QB ALA 47 - QD PHE 95 9.32 +/- 0.34 0.929% * 3.0439% (0.76 10.00 0.02 0.02) = 0.031% QB ALA 64 - QD PHE 95 7.73 +/- 0.50 2.821% * 0.2096% (0.53 1.00 0.02 0.02) = 0.007% HG2 LYS+ 112 - QD PHE 95 8.22 +/- 1.03 2.423% * 0.1229% (0.31 1.00 0.02 0.02) = 0.003% Distance limit 3.96 A violated in 1 structures by 0.32 A, kept. Peak 249 (3.70, 6.83, 120.22 ppm): 7 chemical-shift based assignments, quality = 0.709, support = 2.34, residual support = 7.57: HA ILE 119 - HD2 HIS 122 2.90 +/- 0.96 90.767% * 45.7849% (0.73 2.23 8.35) = 89.505% kept HA THR 118 - HD2 HIS 122 5.24 +/- 0.75 9.203% * 52.9441% (0.57 3.31 0.98) = 10.495% kept HD3 PRO 58 - HD2 HIS 122 13.07 +/- 0.94 0.017% * 0.1745% (0.31 0.02 0.02) = 0.000% HA VAL 75 - HD2 HIS 122 18.30 +/- 0.49 0.003% * 0.3201% (0.57 0.02 0.02) = 0.000% HA2 GLY 109 - HD2 HIS 122 16.69 +/- 0.53 0.006% * 0.1572% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HD2 HIS 122 18.67 +/- 0.66 0.003% * 0.2535% (0.45 0.02 0.02) = 0.000% HB2 TRP 49 - HD2 HIS 122 25.95 +/- 0.80 0.000% * 0.3657% (0.65 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.02 A, kept. Peak 250 (3.47, 6.83, 120.22 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 3.49, residual support = 68.9: O T HB2 HIS 122 - HD2 HIS 122 3.91 +/- 0.04 99.855% * 99.7225% (0.49 10.00 3.49 68.85) = 100.000% kept HA LYS+ 112 - HD2 HIS 122 12.06 +/- 0.85 0.127% * 0.1566% (0.76 1.00 0.02 0.02) = 0.000% HB THR 46 - HD2 HIS 122 16.77 +/- 0.72 0.016% * 0.0511% (0.25 1.00 0.02 0.02) = 0.000% HB2 HIS 22 - HD2 HIS 122 24.58 +/- 0.84 0.002% * 0.0699% (0.34 1.00 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 251 (2.76, 6.83, 120.22 ppm): 4 chemical-shift based assignments, quality = 0.961, support = 3.98, residual support = 68.6: O T HB3 HIS 122 - HD2 HIS 122 2.85 +/- 0.11 92.659% * 85.6436% (0.97 10.00 3.97 68.85) = 98.696% kept QE LYS+ 121 - HD2 HIS 122 5.60 +/- 1.42 7.339% * 14.2864% (0.69 1.00 4.69 52.30) = 1.304% kept HG2 GLN 30 - HD2 HIS 122 18.68 +/- 0.85 0.001% * 0.0198% (0.22 1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 HIS 122 24.91 +/- 0.52 0.000% * 0.0502% (0.57 1.00 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 252 (1.88, 6.83, 120.22 ppm): 13 chemical-shift based assignments, quality = 0.359, support = 0.0197, residual support = 0.0197: HB3 ASP- 105 - HD2 HIS 122 5.36 +/- 1.30 87.483% * 4.4223% (0.34 0.02 0.02) = 84.933% kept QB LYS+ 106 - HD2 HIS 122 9.36 +/- 0.83 3.218% * 8.3868% (0.65 0.02 0.02) = 5.925% kept HG3 PRO 68 - HD2 HIS 122 12.12 +/- 2.70 7.063% * 3.2327% (0.25 0.02 0.02) = 5.012% kept HB3 PRO 58 - HD2 HIS 122 13.57 +/- 1.39 0.746% * 7.8633% (0.61 0.02 0.02) = 1.287% kept HB ILE 56 - HD2 HIS 122 14.17 +/- 0.72 0.394% * 12.7077% (0.98 0.02 0.02) = 1.100% kept HB3 LYS+ 38 - HD2 HIS 122 15.42 +/- 0.81 0.213% * 12.9357% (1.00 0.02 0.02) = 0.604% HB ILE 103 - HD2 HIS 122 12.91 +/- 1.29 0.462% * 3.6046% (0.28 0.02 0.02) = 0.366% HB3 GLN 30 - HD2 HIS 122 16.82 +/- 0.50 0.133% * 11.9677% (0.92 0.02 0.02) = 0.351% QB LYS+ 33 - HD2 HIS 122 16.38 +/- 0.63 0.148% * 5.8124% (0.45 0.02 0.02) = 0.189% HB2 MET 92 - HD2 HIS 122 19.22 +/- 0.76 0.056% * 10.3811% (0.80 0.02 0.02) = 0.127% HB3 GLN 90 - HD2 HIS 122 21.84 +/- 0.70 0.025% * 6.8209% (0.53 0.02 0.02) = 0.037% HG2 ARG+ 54 - HD2 HIS 122 20.70 +/- 0.92 0.040% * 4.0014% (0.31 0.02 0.02) = 0.035% QB LYS+ 81 - HD2 HIS 122 22.80 +/- 0.45 0.020% * 7.8633% (0.61 0.02 0.02) = 0.034% Distance limit 4.21 A violated in 12 structures by 1.01 A, eliminated. Peak unassigned. Peak 253 (1.67, 6.83, 120.22 ppm): 11 chemical-shift based assignments, quality = 0.897, support = 5.85, residual support = 50.9: HB2 LYS+ 121 - HD2 HIS 122 4.21 +/- 0.65 85.534% * 69.4154% (0.92 5.95 52.30) = 93.524% kept HB2 LEU 123 - HD2 HIS 122 6.64 +/- 1.03 14.050% * 29.2561% (0.53 4.40 31.04) = 6.475% kept QD LYS+ 65 - HD2 HIS 122 13.71 +/- 1.44 0.102% * 0.2389% (0.95 0.02 0.02) = 0.000% QD LYS+ 102 - HD2 HIS 122 14.22 +/- 1.37 0.063% * 0.1930% (0.76 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 HIS 122 15.72 +/- 0.82 0.031% * 0.2520% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 HIS 122 14.55 +/- 0.96 0.052% * 0.0948% (0.38 0.02 0.02) = 0.000% QB ALA 57 - HD2 HIS 122 13.11 +/- 0.93 0.101% * 0.0390% (0.15 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 HIS 122 16.97 +/- 0.72 0.019% * 0.1430% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 111 - HD2 HIS 122 16.00 +/- 0.76 0.027% * 0.0702% (0.28 0.02 0.02) = 0.000% HB VAL 83 - HD2 HIS 122 20.00 +/- 0.63 0.007% * 0.2476% (0.98 0.02 0.02) = 0.000% HB3 MET 92 - HD2 HIS 122 18.15 +/- 0.81 0.013% * 0.0500% (0.20 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.09 A, kept. Peak 254 (1.53, 6.83, 120.22 ppm): 9 chemical-shift based assignments, quality = 0.799, support = 4.95, residual support = 52.3: HB3 LYS+ 121 - HD2 HIS 122 4.89 +/- 1.30 46.277% * 71.2339% (1.00 4.77 52.30) = 69.790% kept HD2 LYS+ 121 - HD2 HIS 122 4.56 +/- 1.43 52.014% * 27.4259% (0.34 5.37 52.30) = 30.201% kept HG LEU 104 - HD2 HIS 122 8.38 +/- 1.23 1.076% * 0.2987% (1.00 0.02 0.02) = 0.007% QD LYS+ 66 - HD2 HIS 122 10.19 +/- 1.05 0.448% * 0.2174% (0.73 0.02 0.02) = 0.002% HB3 LYS+ 111 - HD2 HIS 122 13.35 +/- 0.60 0.055% * 0.2889% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 HIS 122 15.22 +/- 1.08 0.030% * 0.2832% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD2 HIS 122 13.57 +/- 1.37 0.073% * 0.0832% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HD2 HIS 122 17.39 +/- 1.63 0.016% * 0.1021% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HD2 HIS 122 17.78 +/- 0.60 0.011% * 0.0666% (0.22 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.05 A, kept. Peak 255 (0.98, 6.83, 120.22 ppm): 8 chemical-shift based assignments, quality = 0.235, support = 1.59, residual support = 7.77: QG2 ILE 119 - HD2 HIS 122 4.63 +/- 1.07 44.959% * 59.4257% (0.18 1.00 1.71 8.35) = 92.496% kept QD1 LEU 67 - HD2 HIS 122 5.89 +/- 2.57 36.866% * 3.9532% (1.00 1.00 0.02 0.84) = 5.045% kept QD2 LEU 40 - HD2 HIS 122 5.93 +/- 0.81 16.693% * 3.9620% (1.00 1.00 0.02 0.36) = 2.290% kept QG2 ILE 103 - HD2 HIS 122 9.27 +/- 1.07 0.983% * 3.8236% (0.97 1.00 0.02 0.02) = 0.130% T HB VAL 75 - HD2 HIS 122 16.22 +/- 0.52 0.020% * 22.4308% (0.57 10.00 0.02 0.02) = 0.015% QD1 ILE 103 - HD2 HIS 122 11.18 +/- 1.39 0.326% * 1.2228% (0.31 1.00 0.02 0.02) = 0.014% QD2 LEU 71 - HD2 HIS 122 11.77 +/- 0.50 0.136% * 1.6288% (0.41 1.00 0.02 0.02) = 0.008% HG3 LYS+ 74 - HD2 HIS 122 16.67 +/- 1.04 0.018% * 3.5532% (0.90 1.00 0.02 0.02) = 0.002% Distance limit 4.14 A violated in 0 structures by 0.04 A, kept. Peak 257 (0.84, 6.83, 120.22 ppm): 6 chemical-shift based assignments, quality = 0.486, support = 4.61, residual support = 31.0: QD1 LEU 123 - HD2 HIS 122 4.27 +/- 1.06 72.649% * 53.3879% (0.49 4.65 31.04) = 95.713% kept QD2 LEU 123 - HD2 HIS 122 6.79 +/- 0.95 3.643% * 45.7631% (0.49 3.98 31.04) = 4.114% kept HB3 LEU 104 - HD2 HIS 122 6.92 +/- 1.46 14.902% * 0.3945% (0.84 0.02 0.02) = 0.145% QG1 VAL 70 - HD2 HIS 122 5.98 +/- 0.74 8.450% * 0.1313% (0.28 0.02 0.02) = 0.027% QD1 LEU 71 - HD2 HIS 122 11.50 +/- 0.74 0.184% * 0.2299% (0.49 0.02 0.02) = 0.001% QG1 VAL 18 - HD2 HIS 122 11.80 +/- 1.37 0.173% * 0.0935% (0.20 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 3 structures by 0.33 A, kept. Peak 258 (0.24, 6.83, 120.22 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.02, residual support = 0.982: T QG2 THR 118 - HD2 HIS 122 3.74 +/- 0.64 100.000% *100.0000% (0.69 10.00 0.02 0.98) = 100.000% kept Distance limit 3.00 A violated in 9 structures by 0.76 A, eliminated. Peak unassigned. Peak 259 (-1.01, 8.33, 138.33 ppm): 0 chemical-shift based assignments, quality = 0.0, support = 0.0, residual support = 0.0: Peak unassigned. Peak 260 (1.38, 7.32, 120.14 ppm): 30 chemical-shift based assignments, quality = 0.924, support = 1.32, residual support = 15.8: HB3 LEU 73 - HE3 TRP 27 4.52 +/- 0.49 74.939% * 80.0643% (0.94 1.32 16.02) = 98.353% kept HG3 LYS+ 65 - HN LEU 67 6.40 +/- 0.52 12.017% * 7.7862% (0.15 0.80 0.02) = 1.534% kept HB VAL 42 - HE3 TRP 27 8.66 +/- 0.52 1.734% * 1.2526% (0.97 0.02 0.02) = 0.036% HG3 LYS+ 33 - HE3 TRP 27 9.83 +/- 1.13 1.130% * 1.2750% (0.99 0.02 0.02) = 0.024% QB LEU 98 - HE3 TRP 27 8.80 +/- 0.45 1.606% * 0.7235% (0.56 0.02 0.02) = 0.019% HB2 LEU 80 - HE3 TRP 27 8.11 +/- 0.63 2.666% * 0.2238% (0.17 0.02 4.03) = 0.010% HB3 LYS+ 74 - HE3 TRP 27 9.02 +/- 0.49 1.213% * 0.3944% (0.31 0.02 0.02) = 0.008% HB VAL 42 - HN LEU 67 8.64 +/- 0.36 1.721% * 0.1949% (0.15 0.02 0.02) = 0.005% HG LEU 98 - HE3 TRP 27 9.21 +/- 0.69 1.274% * 0.1729% (0.13 0.02 0.02) = 0.004% QB ALA 84 - HE3 TRP 27 10.07 +/- 0.32 0.685% * 0.2529% (0.20 0.02 0.02) = 0.003% QB ALA 12 - HE3 TRP 27 16.15 +/- 2.44 0.096% * 1.0674% (0.83 0.02 0.02) = 0.002% HG3 LYS+ 106 - HE3 TRP 27 14.96 +/- 0.45 0.064% * 0.9766% (0.76 0.02 0.02) = 0.001% HG3 LYS+ 102 - HE3 TRP 27 16.59 +/- 1.40 0.042% * 1.1796% (0.91 0.02 0.02) = 0.001% HG3 LYS+ 65 - HE3 TRP 27 17.51 +/- 0.99 0.025% * 1.2526% (0.97 0.02 0.02) = 0.001% HB3 LEU 73 - HN LEU 67 13.08 +/- 0.60 0.150% * 0.1881% (0.15 0.02 0.02) = 0.000% HB3 PRO 93 - HE3 TRP 27 15.69 +/- 0.84 0.049% * 0.2845% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 67 15.23 +/- 1.50 0.066% * 0.1984% (0.15 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 67 15.48 +/- 1.70 0.069% * 0.1661% (0.13 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 67 14.03 +/- 0.47 0.091% * 0.1126% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 67 14.28 +/- 1.92 0.120% * 0.0553% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 121 - HE3 TRP 27 19.49 +/- 1.87 0.015% * 0.3553% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 67 14.47 +/- 0.44 0.075% * 0.0614% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 112 - HE3 TRP 27 24.11 +/- 0.54 0.003% * 1.1085% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 67 17.86 +/- 0.65 0.021% * 0.1520% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 67 18.61 +/- 0.71 0.017% * 0.1725% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 67 21.30 +/- 1.41 0.008% * 0.1836% (0.14 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 67 15.45 +/- 0.71 0.054% * 0.0269% (0.02 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 67 17.16 +/- 0.73 0.029% * 0.0443% (0.03 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 67 19.67 +/- 0.35 0.012% * 0.0393% (0.03 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 67 22.17 +/- 0.96 0.006% * 0.0348% (0.03 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.19 A, kept. Peaks: selected : 240 with diagonal assignment : 32 without assignment possibility : 8 with one assignment possibility : 20 with multiple assignment possibilities : 180 with given assignment possibilities : 0 with unique volume contribution : 122 with multiple volume contributions : 78 eliminated by violation filter : 17 Peaks: selected : 240 without assignment : 30 with assignment : 210 with unique assignment : 146 with multiple assignment : 64 with reference assignment : 32 with identical reference assignment : 31 with compatible reference assignment : 1 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 178 Atoms with eliminated volume contribution > 2.5: QD PHE 97 3.0