- candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 volume=0.025 rsupport=0.5 tsupport=0.75 qu ality=0.2 violation=0.3 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 = 0.946, support = 3.37, residual support = 45.2: O HA MET 11 - HN MET 11 2.79 +/- 0.15 96.935% * 96.0275% (0.95 3.37 45.17) = 99.986% kept HA ALA 12 - HN MET 11 5.26 +/- 0.55 3.033% * 0.4372% (0.73 0.02 12.53) = 0.014% HA GLU- 14 - HN MET 11 11.31 +/- 1.09 0.031% * 0.3652% (0.61 0.02 0.02) = 0.000% HA THR 39 - HN MET 11 21.97 +/- 2.67 0.001% * 0.1858% (0.31 0.02 0.02) = 0.000% HA ASP- 44 - HN MET 11 29.03 +/- 1.90 0.000% * 0.5558% (0.92 0.02 0.02) = 0.000% HA ILE 103 - HN MET 11 31.69 +/- 2.13 0.000% * 0.4601% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HN MET 11 31.63 +/- 3.47 0.000% * 0.2260% (0.38 0.02 0.02) = 0.000% HB THR 77 - HN MET 11 35.28 +/- 2.77 0.000% * 0.5223% (0.87 0.02 0.02) = 0.000% HA SER 85 - HN MET 11 37.52 +/- 2.60 0.000% * 0.5223% (0.87 0.02 0.02) = 0.000% HA ASP- 86 - HN MET 11 36.89 +/- 2.62 0.000% * 0.4136% (0.69 0.02 0.02) = 0.000% HA LEU 104 - HN MET 11 32.68 +/- 2.13 0.000% * 0.1501% (0.25 0.02 0.02) = 0.000% HA1 GLY 51 - HN MET 11 38.79 +/- 2.69 0.000% * 0.1340% (0.22 0.02 0.02) = 0.000% Distance limit 3.20 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 = 0.548, support = 2.86, residual support = 12.4: O HA ALA 12 - HN ALA 12 2.67 +/- 0.24 47.511% * 58.7564% (0.71 2.38 12.33) = 57.598% kept O HA MET 11 - HN ALA 12 2.62 +/- 0.11 52.427% * 39.1986% (0.32 3.51 12.53) = 42.402% kept HA GLU- 14 - HN ALA 12 8.11 +/- 0.55 0.062% * 0.4974% (0.72 0.02 0.02) = 0.001% HA ASP- 44 - HN ALA 12 25.83 +/- 1.36 0.000% * 0.2049% (0.30 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 12 29.72 +/- 1.71 0.000% * 0.3810% (0.55 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 12 34.39 +/- 1.92 0.000% * 0.4974% (0.72 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 12 28.80 +/- 1.62 0.000% * 0.1243% (0.18 0.02 0.02) = 0.000% HB THR 77 - HN ALA 12 32.51 +/- 2.00 0.000% * 0.1700% (0.25 0.02 0.02) = 0.000% HA SER 85 - HN ALA 12 34.89 +/- 1.86 0.000% * 0.1700% (0.25 0.02 0.02) = 0.000% Distance limit 3.09 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 = 0.138, support = 1.71, residual support = 5.18: O HA ALA 12 - HN SER 13 2.46 +/- 0.16 97.342% * 39.7204% (0.14 1.71 5.13) = 96.499% kept HA GLU- 14 - HN SER 13 4.60 +/- 0.39 2.658% * 52.7855% (0.20 1.56 6.73) = 3.501% kept HA PHE 59 - HN SER 13 24.10 +/- 0.98 0.000% * 1.8030% (0.53 0.02 0.02) = 0.000% HA TRP 87 - HN SER 13 29.47 +/- 1.56 0.000% * 3.3592% (0.98 0.02 0.02) = 0.000% HA LEU 104 - HN SER 13 27.81 +/- 1.31 0.000% * 1.8030% (0.53 0.02 0.02) = 0.000% HA ASP- 86 - HN SER 13 31.83 +/- 1.65 0.000% * 0.5288% (0.15 0.02 0.02) = 0.000% Distance limit 3.48 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 = 7.39: O QB SER 13 - HN SER 13 2.94 +/- 0.27 99.986% * 95.3805% (0.87 2.06 7.39) = 100.000% kept HB3 SER 37 - HN SER 13 15.49 +/- 1.93 0.007% * 1.0481% (0.98 0.02 0.02) = 0.000% HB THR 39 - HN SER 13 15.78 +/- 1.69 0.006% * 0.9590% (0.90 0.02 0.02) = 0.000% HB THR 118 - HN SER 13 27.94 +/- 1.06 0.000% * 0.9590% (0.90 0.02 0.02) = 0.000% HA ILE 89 - HN SER 13 30.49 +/- 1.32 0.000% * 1.0481% (0.98 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 13 28.50 +/- 1.92 0.000% * 0.6054% (0.57 0.02 0.02) = 0.000% Distance limit 3.62 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 = 51.1: O HA GLN 17 - HN VAL 18 2.60 +/- 0.01 99.682% * 98.3716% (0.81 5.47 51.09) = 100.000% kept HA GLU- 15 - HN VAL 18 7.03 +/- 0.13 0.257% * 0.1073% (0.24 0.02 0.02) = 0.000% HA VAL 42 - HN VAL 18 11.64 +/- 0.56 0.013% * 0.3974% (0.89 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 18 9.96 +/- 0.47 0.033% * 0.0958% (0.21 0.02 0.02) = 0.000% HA THR 46 - HN VAL 18 13.71 +/- 0.64 0.005% * 0.3290% (0.74 0.02 0.02) = 0.000% HA SER 13 - HN VAL 18 12.64 +/- 0.72 0.008% * 0.1073% (0.24 0.02 0.02) = 0.000% HA SER 37 - HN VAL 18 18.25 +/- 0.68 0.001% * 0.3595% (0.81 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 18 18.05 +/- 0.63 0.001% * 0.1468% (0.33 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 18 19.92 +/- 0.85 0.001% * 0.0852% (0.19 0.02 0.02) = 0.000% Distance limit 3.00 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 = 5.87, residual support = 77.4: O HA VAL 18 - HN VAL 18 2.87 +/- 0.01 99.368% * 96.2704% (0.36 5.87 77.43) = 99.997% kept HA1 GLY 16 - HN VAL 18 6.75 +/- 0.05 0.592% * 0.3916% (0.43 0.02 0.02) = 0.002% HA VAL 70 - HN VAL 18 11.24 +/- 0.60 0.029% * 0.7577% (0.84 0.02 0.02) = 0.000% HB2 SER 37 - HN VAL 18 15.99 +/- 0.74 0.004% * 0.6994% (0.77 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 18 17.70 +/- 0.78 0.002% * 0.7577% (0.84 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 18 16.90 +/- 0.68 0.002% * 0.4945% (0.55 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 18 17.68 +/- 0.56 0.002% * 0.3591% (0.40 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 18 23.46 +/- 0.74 0.000% * 0.2696% (0.30 0.02 0.02) = 0.000% Distance limit 3.99 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 = 0.672, support = 2.1, residual support = 6.73: O HA SER 13 - HN GLU- 14 2.44 +/- 0.20 98.078% * 94.7925% (0.67 2.10 6.73) = 99.981% kept HA GLU- 15 - HN GLU- 14 5.02 +/- 0.54 1.892% * 0.9016% (0.67 0.02 1.53) = 0.018% HA GLN 17 - HN GLU- 14 9.92 +/- 0.56 0.025% * 0.6784% (0.51 0.02 0.02) = 0.000% HA SER 37 - HN GLU- 14 14.84 +/- 2.02 0.003% * 0.6784% (0.51 0.02 0.02) = 0.000% HA LEU 40 - HN GLU- 14 17.50 +/- 1.48 0.001% * 0.7803% (0.58 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 14 20.25 +/- 0.89 0.000% * 0.8837% (0.66 0.02 0.02) = 0.000% HA VAL 42 - HN GLU- 14 18.04 +/- 1.13 0.001% * 0.1849% (0.14 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 14 23.10 +/- 1.26 0.000% * 0.7481% (0.56 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 14 23.25 +/- 1.16 0.000% * 0.2080% (0.16 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 14 25.04 +/- 0.90 0.000% * 0.1441% (0.11 0.02 0.02) = 0.000% Distance limit 3.21 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 = 18.5: HN GLN 17 - HN GLY 16 2.42 +/- 0.09 99.983% * 88.7438% (0.13 4.33 18.49) = 100.000% kept HN ALA 61 - HN GLY 16 12.62 +/- 0.52 0.005% * 2.9986% (0.97 0.02 0.02) = 0.000% HN THR 39 - HN GLY 16 11.78 +/- 1.47 0.010% * 0.4668% (0.15 0.02 0.02) = 0.000% HN TRP 27 - HN GLY 16 16.64 +/- 0.78 0.001% * 2.0782% (0.67 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLY 16 20.85 +/- 1.12 0.000% * 2.7928% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HN GLY 16 25.48 +/- 0.73 0.000% * 2.9197% (0.94 0.02 0.02) = 0.000% Distance limit 4.35 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 = 18.5: T HN GLY 16 - HN GLN 17 2.42 +/- 0.09 100.000% * 99.3281% (1.00 4.33 18.49) = 100.000% kept HN SER 117 - HN GLN 17 21.95 +/- 0.50 0.000% * 0.4119% (0.90 0.02 0.02) = 0.000% HN SER 82 - HN GLN 17 23.82 +/- 0.68 0.000% * 0.2600% (0.57 0.02 0.02) = 0.000% Distance limit 3.71 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 = 0.5, support = 2.63, residual support = 8.22: O HA GLU- 15 - HN GLY 16 2.62 +/- 0.15 97.539% * 30.1163% (0.47 2.62 7.67) = 94.884% kept HA GLN 17 - HN GLY 16 4.92 +/- 0.07 2.330% * 67.9721% (0.97 2.90 18.49) = 5.115% kept HA SER 13 - HN GLY 16 8.57 +/- 0.67 0.100% * 0.2302% (0.47 0.02 0.02) = 0.001% HA SER 37 - HN GLY 16 13.10 +/- 1.43 0.008% * 0.4688% (0.97 0.02 0.02) = 0.000% HA VAL 42 - HN GLY 16 12.53 +/- 1.01 0.009% * 0.3249% (0.67 0.02 0.02) = 0.000% HA LEU 40 - HN GLY 16 12.31 +/- 1.41 0.011% * 0.1460% (0.30 0.02 0.02) = 0.000% HA PRO 58 - HN GLY 16 15.05 +/- 0.56 0.003% * 0.2121% (0.44 0.02 0.02) = 0.000% HA THR 46 - HN GLY 16 19.32 +/- 0.60 0.001% * 0.4565% (0.94 0.02 0.02) = 0.000% HA PHE 55 - HN GLY 16 23.61 +/- 0.57 0.000% * 0.0730% (0.15 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.791, support = 0.0196, residual support = 0.0196: HA VAL 18 - HN GLY 16 6.62 +/- 0.10 64.402% * 12.6997% (0.90 0.02 0.02) = 78.221% kept HA VAL 70 - HN GLY 16 7.68 +/- 1.35 33.710% * 6.1679% (0.44 0.02 0.02) = 19.885% kept HA LYS+ 33 - HN GLY 16 13.03 +/- 1.16 1.149% * 10.5138% (0.75 0.02 0.02) = 1.155% HA GLU- 29 - HN GLY 16 16.23 +/- 0.95 0.294% * 12.3380% (0.87 0.02 0.02) = 0.347% HA GLN 32 - HN GLY 16 16.42 +/- 1.20 0.275% * 9.4500% (0.67 0.02 0.02) = 0.249% HA SER 48 - HN GLY 16 23.00 +/- 0.71 0.038% * 12.6997% (0.90 0.02 0.02) = 0.046% HA GLN 116 - HN GLY 16 20.47 +/- 0.75 0.074% * 6.1679% (0.44 0.02 0.02) = 0.044% HB2 SER 82 - HN GLY 16 25.94 +/- 1.05 0.018% * 13.2768% (0.94 0.02 0.02) = 0.022% HD2 PRO 52 - HN GLY 16 24.54 +/- 0.79 0.026% * 6.6964% (0.47 0.02 0.02) = 0.016% HA ALA 88 - HN GLY 16 26.63 +/- 0.95 0.015% * 9.9899% (0.71 0.02 0.02) = 0.014% Distance limit 3.48 A violated in 20 structures by 2.64 A, eliminated. Peak unassigned. Peak 280 (4.42, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.932, support = 4.92, residual support = 73.8: O HA GLN 17 - HN GLN 17 2.88 +/- 0.01 60.108% * 82.1991% (0.99 5.29 83.54) = 88.246% kept HA GLU- 15 - HN GLN 17 3.09 +/- 0.06 39.803% * 16.5341% (0.49 2.17 0.76) = 11.754% kept HA SER 13 - HN GLN 17 9.27 +/- 0.64 0.060% * 0.1526% (0.49 0.02 0.02) = 0.000% HA VAL 42 - HN GLN 17 12.25 +/- 0.63 0.011% * 0.2153% (0.69 0.02 0.02) = 0.000% HA SER 37 - HN GLN 17 14.95 +/- 1.10 0.003% * 0.3107% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN GLN 17 13.34 +/- 0.51 0.006% * 0.1405% (0.45 0.02 0.02) = 0.000% HA LEU 40 - HN GLN 17 13.26 +/- 0.97 0.007% * 0.0967% (0.31 0.02 0.02) = 0.000% HA THR 46 - HN GLN 17 17.44 +/- 0.50 0.001% * 0.3025% (0.97 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 17 21.82 +/- 0.57 0.000% * 0.0484% (0.15 0.02 0.02) = 0.000% Distance limit 3.57 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 = 83.5: O T HE21 GLN 17 - HE22 GLN 17 1.73 +/- 0.00 100.000% * 93.1582% (0.70 1.00 83.54) = 100.000% kept HN LEU 123 - HE22 GLN 17 22.13 +/- 0.91 0.000% * 1.6306% (0.61 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 17 23.17 +/- 1.10 0.000% * 1.7782% (0.67 0.02 0.02) = 0.000% T HE21 GLN 17 - HE22 GLN 32 23.53 +/- 2.24 0.000% * 1.0716% (0.40 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 17 22.94 +/- 1.24 0.000% * 0.2544% (0.10 0.02 0.02) = 0.000% HN LEU 123 - HE22 GLN 32 29.27 +/- 0.81 0.000% * 0.9379% (0.35 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 32 31.28 +/- 1.13 0.000% * 1.0228% (0.38 0.02 0.02) = 0.000% HN ALA 120 - HE22 GLN 32 31.01 +/- 0.77 0.000% * 0.1463% (0.05 0.02 0.02) = 0.000% Distance limit 2.50 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 = 83.5: O HE22 GLN 17 - HE21 GLN 17 1.73 +/- 0.00 100.000% * 95.1713% (0.63 1.00 83.54) = 100.000% kept HD2 HIS 122 - HE21 GLN 17 18.13 +/- 0.97 0.000% * 1.4579% (0.48 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 17 22.19 +/- 2.23 0.000% * 1.5412% (0.51 0.02 0.02) = 0.000% HE22 GLN 32 - HE21 GLN 17 23.53 +/- 2.24 0.000% * 1.0331% (0.34 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 17 28.13 +/- 2.04 0.000% * 0.7966% (0.26 0.02 0.02) = 0.000% Distance limit 2.42 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 = 0.318, support = 3.57, residual support = 25.8: O HA1 GLY 16 - HN GLN 17 3.20 +/- 0.02 91.470% * 23.0897% (0.22 3.49 18.49) = 77.586% kept HA VAL 18 - HN GLN 17 4.79 +/- 0.04 8.239% * 74.0348% (0.65 3.85 51.09) = 22.408% kept HA VAL 70 - HN GLN 17 8.95 +/- 0.98 0.242% * 0.5937% (1.00 0.02 0.02) = 0.005% HB2 SER 37 - HN GLN 17 12.70 +/- 1.15 0.028% * 0.3130% (0.53 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLN 17 14.24 +/- 0.90 0.013% * 0.4970% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 17 16.45 +/- 0.71 0.005% * 0.4087% (0.69 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 17 19.72 +/- 0.63 0.002% * 0.5937% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN GLN 17 20.86 +/- 0.72 0.001% * 0.1325% (0.22 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 17 25.01 +/- 0.84 0.000% * 0.3369% (0.57 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 288 (5.57, 8.93, 131.32 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 2.0, residual support = 4.59: HA LEU 73 - HN ILE 19 2.37 +/- 0.28 100.000% *100.0000% (0.87 2.00 4.59) = 100.000% kept Distance limit 3.65 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 = 4.48, residual support = 20.3: O HA VAL 18 - HN ILE 19 2.23 +/- 0.03 99.950% * 96.6324% (0.65 4.48 20.28) = 100.000% kept HA VAL 70 - HN ILE 19 10.21 +/- 0.33 0.011% * 0.6647% (1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HN ILE 19 8.53 +/- 0.32 0.032% * 0.1483% (0.22 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 19 13.57 +/- 0.76 0.002% * 0.5564% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 19 13.43 +/- 0.65 0.002% * 0.4576% (0.69 0.02 0.02) = 0.000% HB2 SER 37 - HN ILE 19 13.76 +/- 0.63 0.002% * 0.3505% (0.53 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 19 19.13 +/- 0.42 0.000% * 0.6647% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN ILE 19 16.21 +/- 0.57 0.001% * 0.1483% (0.22 0.02 0.02) = 0.000% HB2 SER 82 - HN ILE 19 19.50 +/- 0.79 0.000% * 0.3771% (0.57 0.02 0.02) = 0.000% Distance limit 3.00 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 = 129.2: O HA ILE 19 - HN ILE 19 2.90 +/- 0.03 99.963% * 99.0034% (0.87 5.84 129.25) = 100.000% kept HA THR 26 - HN ILE 19 11.60 +/- 0.53 0.026% * 0.2058% (0.53 0.02 0.02) = 0.000% HA CYS 53 - HN ILE 19 15.52 +/- 0.53 0.004% * 0.3903% (1.00 0.02 0.02) = 0.000% HA GLU- 25 - HN ILE 19 15.22 +/- 0.46 0.005% * 0.2530% (0.65 0.02 0.02) = 0.000% HA SER 82 - HN ILE 19 19.99 +/- 0.59 0.001% * 0.0604% (0.15 0.02 0.02) = 0.000% HA GLU- 114 - HN ILE 19 21.43 +/- 0.48 0.001% * 0.0871% (0.22 0.02 0.02) = 0.000% Distance limit 3.85 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 = 19.8: O HA ILE 19 - HN ALA 20 2.30 +/- 0.03 99.981% * 98.9775% (0.97 5.10 19.80) = 100.000% kept HA THR 26 - HN ALA 20 9.97 +/- 0.46 0.016% * 0.1510% (0.38 0.02 0.02) = 0.000% HA GLU- 25 - HN ALA 20 13.90 +/- 0.31 0.002% * 0.3222% (0.80 0.02 0.02) = 0.000% HA CYS 53 - HN ALA 20 16.53 +/- 0.47 0.001% * 0.3944% (0.98 0.02 0.02) = 0.000% HA SER 82 - HN ALA 20 19.19 +/- 0.69 0.000% * 0.1003% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 20 24.95 +/- 0.47 0.000% * 0.0545% (0.14 0.02 0.02) = 0.000% Distance limit 2.98 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 = 3.02, residual support = 14.8: O HA ALA 20 - HN ALA 20 2.92 +/- 0.01 99.943% * 99.6399% (0.97 3.02 14.85) = 100.000% kept HA LEU 71 - HN ALA 20 10.18 +/- 0.26 0.057% * 0.3601% (0.53 0.02 0.02) = 0.000% Distance limit 4.29 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 = 2.74, residual support = 7.79: T HN LYS+ 74 - HN CYS 21 2.61 +/- 0.28 99.805% * 96.6066% (0.76 2.74 7.79) = 99.999% kept HN THR 46 - HN CYS 21 7.98 +/- 0.33 0.143% * 0.9243% (1.00 0.02 0.02) = 0.001% HN LYS+ 112 - HN ILE 119 9.66 +/- 0.17 0.046% * 0.0728% (0.08 0.02 0.02) = 0.000% HN MET 92 - HN CYS 21 16.05 +/- 0.49 0.002% * 0.8743% (0.95 0.02 0.02) = 0.000% HN THR 46 - HN ILE 119 17.70 +/- 0.21 0.001% * 0.2921% (0.32 0.02 0.02) = 0.000% T HN LYS+ 74 - HN ILE 119 18.13 +/- 0.28 0.001% * 0.2232% (0.24 0.02 0.02) = 0.000% HN MET 92 - HN ILE 119 18.95 +/- 0.31 0.001% * 0.2763% (0.30 0.02 0.02) = 0.000% HN MET 11 - HN CYS 21 22.88 +/- 2.55 0.000% * 0.3800% (0.41 0.02 0.02) = 0.000% HN LYS+ 112 - HN CYS 21 22.03 +/- 0.45 0.000% * 0.2305% (0.25 0.02 0.02) = 0.000% HN MET 11 - HN ILE 119 33.75 +/- 1.73 0.000% * 0.1201% (0.13 0.02 0.02) = 0.000% Distance limit 3.93 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 = 13.9: O HA ALA 20 - HN CYS 21 2.20 +/- 0.00 99.993% * 99.2362% (0.95 2.86 13.89) = 100.000% kept HA LEU 71 - HN CYS 21 11.20 +/- 0.23 0.006% * 0.1634% (0.22 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 21 19.87 +/- 0.45 0.000% * 0.2503% (0.34 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 119 20.24 +/- 0.35 0.000% * 0.2194% (0.30 0.02 0.02) = 0.000% HA LEU 71 - HN ILE 119 16.57 +/- 0.56 0.001% * 0.0516% (0.07 0.02 0.02) = 0.000% HA LYS+ 102 - HN ILE 119 18.54 +/- 0.42 0.000% * 0.0791% (0.11 0.02 0.02) = 0.000% Distance limit 2.98 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 2.82 +/- 0.01 99.992% * 98.9884% (0.83 3.84 41.03) = 100.000% kept HA SER 117 - HN ASP- 62 13.67 +/- 0.30 0.008% * 0.3882% (0.63 0.02 0.02) = 0.000% HB THR 26 - HN ASP- 62 21.55 +/- 0.42 0.001% * 0.5298% (0.85 0.02 0.02) = 0.000% HA SER 82 - HN ASP- 62 26.07 +/- 0.35 0.000% * 0.0936% (0.15 0.02 0.02) = 0.000% Distance limit 3.39 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 = 4.5: HA PHE 59 - HN ASP- 62 3.87 +/- 0.07 98.785% * 92.4913% (0.52 1.50 4.50) = 99.984% kept HA ILE 56 - HN ASP- 62 8.22 +/- 0.09 1.079% * 1.2332% (0.52 0.02 0.02) = 0.015% HA LEU 123 - HN ASP- 62 12.51 +/- 0.62 0.092% * 0.9897% (0.42 0.02 0.02) = 0.001% HA ASP- 113 - HN ASP- 62 15.03 +/- 0.43 0.029% * 2.0287% (0.86 0.02 0.02) = 0.001% HA LYS+ 99 - HN ASP- 62 18.16 +/- 0.35 0.009% * 1.6281% (0.69 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 62 22.31 +/- 0.33 0.003% * 1.3153% (0.56 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 62 21.21 +/- 0.47 0.004% * 0.3137% (0.13 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.04 A, kept. Peak 297 (7.32, 9.10, 120.75 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 3.39, residual support = 23.0: HN THR 23 - HN HIS 22 2.42 +/- 0.33 99.834% * 97.3227% (0.69 3.39 22.97) = 99.999% kept HE3 TRP 27 - HN HIS 22 7.71 +/- 0.53 0.139% * 0.8334% (1.00 0.02 0.02) = 0.001% HN LYS+ 81 - HN HIS 22 10.11 +/- 0.73 0.024% * 0.1463% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN HIS 22 15.11 +/- 0.49 0.002% * 0.6065% (0.73 0.02 0.02) = 0.000% QD PHE 55 - HN HIS 22 22.36 +/- 0.53 0.000% * 0.8334% (1.00 0.02 0.02) = 0.000% HN LEU 67 - HN HIS 22 19.94 +/- 0.41 0.000% * 0.2578% (0.31 0.02 0.02) = 0.000% Distance limit 3.81 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 = 5.21: HA ALA 20 - HN HIS 22 5.65 +/- 0.25 99.573% * 62.6587% (0.95 0.02 5.21) = 99.895% kept HA LEU 71 - HN HIS 22 14.33 +/- 0.34 0.396% * 14.7469% (0.22 0.02 0.02) = 0.094% HA LYS+ 102 - HN HIS 22 21.80 +/- 0.54 0.031% * 22.5944% (0.34 0.02 0.02) = 0.011% Distance limit 3.87 A violated in 20 structures by 1.78 A, eliminated. Peak unassigned. Peak 299 (8.11, 7.33, 104.59 ppm): 4 chemical-shift based assignments, quality = 0.665, support = 3.71, residual support = 13.5: T HN THR 26 - HN THR 23 4.35 +/- 0.08 80.246% * 77.7196% (0.69 3.82 13.88) = 93.568% kept HN LEU 80 - HN THR 23 5.72 +/- 0.84 19.666% * 21.7973% (0.34 2.16 7.45) = 6.431% kept HN ALA 34 - HN THR 23 13.89 +/- 0.28 0.077% * 0.1477% (0.25 0.02 0.02) = 0.000% HN CYS 53 - HN THR 23 19.13 +/- 0.60 0.011% * 0.3354% (0.57 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 300 (9.10, 7.33, 104.59 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.39, residual support = 23.0: T HN HIS 22 - HN THR 23 2.42 +/- 0.33 99.432% * 99.4405% (0.99 3.39 22.97) = 99.997% kept HN ASP- 76 - HN THR 23 6.40 +/- 0.53 0.568% * 0.5595% (0.95 0.02 0.02) = 0.003% Distance limit 3.48 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 = 7.48, residual support = 38.4: T HN GLU- 25 - HN VAL 24 2.69 +/- 0.15 99.217% * 99.6191% (0.98 7.48 38.44) = 99.999% kept HN ASN 28 - HN VAL 24 6.09 +/- 0.08 0.776% * 0.1117% (0.41 0.02 12.94) = 0.001% HN ASP- 44 - HN VAL 24 13.30 +/- 0.46 0.007% * 0.2692% (0.99 0.02 0.02) = 0.000% Distance limit 3.59 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 = 7.48, residual support = 38.4: T HN VAL 24 - HN GLU- 25 2.69 +/- 0.15 100.000% *100.0000% (1.00 7.48 38.44) = 100.000% kept Distance limit 3.34 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 = 5.31, residual support = 27.6: T HN THR 26 - HN GLU- 25 2.87 +/- 0.06 99.998% * 99.9398% (0.97 5.31 27.60) = 100.000% kept HN LEU 71 - HN GLU- 25 18.31 +/- 0.49 0.002% * 0.0602% (0.15 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.98, support = 5.31, residual support = 27.6: T HN GLU- 25 - HN THR 26 2.87 +/- 0.06 92.656% * 99.4639% (0.98 5.31 27.60) = 99.987% kept HN ASN 28 - HN THR 26 4.40 +/- 0.09 7.335% * 0.1572% (0.41 0.02 0.13) = 0.013% HN ASP- 44 - HN THR 26 13.50 +/- 0.37 0.009% * 0.3789% (0.99 0.02 0.02) = 0.000% Distance limit 3.55 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 = 20.0: HN TRP 27 - HN THR 26 2.66 +/- 0.03 99.978% * 98.4496% (0.99 4.44 20.05) = 100.000% kept HD1 TRP 87 - HN THR 26 11.72 +/- 0.22 0.014% * 0.2714% (0.61 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 26 15.79 +/- 0.30 0.002% * 0.1680% (0.38 0.02 0.02) = 0.000% HN THR 39 - HN THR 26 17.44 +/- 0.29 0.001% * 0.2895% (0.65 0.02 0.02) = 0.000% HN GLU- 36 - HN THR 26 15.17 +/- 0.14 0.003% * 0.1116% (0.25 0.02 0.02) = 0.000% HN ALA 91 - HN THR 26 19.41 +/- 0.62 0.001% * 0.3420% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HN THR 26 20.93 +/- 0.37 0.000% * 0.3074% (0.69 0.02 0.02) = 0.000% HN LYS+ 102 - HN THR 26 19.29 +/- 1.35 0.001% * 0.0606% (0.14 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.965, support = 3.82, residual support = 13.9: HN THR 23 - HN THR 26 4.35 +/- 0.08 94.252% * 97.8178% (0.97 3.82 13.88) = 99.984% kept HE3 TRP 27 - HN THR 26 7.42 +/- 0.06 3.884% * 0.2583% (0.49 0.02 20.05) = 0.011% HD2 HIS 22 - HN THR 26 8.58 +/- 0.55 1.759% * 0.2379% (0.45 0.02 0.02) = 0.005% QE PHE 95 - HN THR 26 18.40 +/- 0.43 0.017% * 0.5020% (0.95 0.02 0.02) = 0.000% HD21 ASN 35 - HN THR 26 14.49 +/- 0.85 0.073% * 0.0718% (0.14 0.02 0.02) = 0.000% HN LEU 67 - HN THR 26 22.37 +/- 0.52 0.005% * 0.4899% (0.92 0.02 0.02) = 0.000% HD1 TRP 49 - HN THR 26 21.11 +/- 0.86 0.007% * 0.3219% (0.61 0.02 0.02) = 0.000% QD PHE 55 - HN THR 26 26.17 +/- 0.38 0.002% * 0.3004% (0.57 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.01 A, kept. Peak 307 (7.32, 7.73, 123.24 ppm): 12 chemical-shift based assignments, quality = 0.825, support = 3.97, residual support = 44.2: HN THR 23 - HN TRP 27 4.08 +/- 0.22 73.383% * 30.2190% (0.69 3.16 2.00) = 55.439% kept HE3 TRP 27 - HN TRP 27 4.87 +/- 0.06 25.820% * 69.0334% (1.00 4.98 96.70) = 44.561% kept HN LYS+ 81 - HN TRP 27 10.50 +/- 0.62 0.271% * 0.0487% (0.18 0.02 0.02) = 0.000% QE PHE 95 - HN ALA 91 11.22 +/- 0.34 0.176% * 0.0249% (0.09 0.02 0.02) = 0.000% QE PHE 95 - HN TRP 27 16.41 +/- 0.40 0.018% * 0.2019% (0.73 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 91 14.17 +/- 0.72 0.045% * 0.0343% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 91 10.70 +/- 0.66 0.237% * 0.0060% (0.02 0.02 0.02) = 0.000% HE3 TRP 27 - HN ALA 91 15.72 +/- 0.62 0.023% * 0.0343% (0.12 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 27 24.42 +/- 0.36 0.002% * 0.2774% (1.00 0.02 0.02) = 0.000% HN THR 23 - HN ALA 91 16.25 +/- 0.75 0.019% * 0.0236% (0.08 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 27 20.45 +/- 0.50 0.005% * 0.0858% (0.31 0.02 0.02) = 0.000% HN LEU 67 - HN ALA 91 23.75 +/- 0.40 0.002% * 0.0106% (0.04 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 308 (8.12, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.44, residual support = 20.0: T HN THR 26 - HN TRP 27 2.66 +/- 0.03 99.995% * 99.8636% (0.97 4.44 20.05) = 100.000% kept HN LEU 71 - HN TRP 27 14.43 +/- 0.53 0.004% * 0.0719% (0.15 0.02 0.02) = 0.000% T HN THR 26 - HN ALA 91 19.41 +/- 0.62 0.001% * 0.0556% (0.12 0.02 0.02) = 0.000% HN LEU 71 - HN ALA 91 22.15 +/- 0.45 0.000% * 0.0089% (0.02 0.02 0.02) = 0.000% Distance limit 3.27 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 = 32.5: T HN GLN 90 - HN ALA 91 2.43 +/- 0.46 99.605% * 93.1277% (0.12 6.75 32.54) = 99.999% kept HN GLY 109 - HN ALA 91 6.91 +/- 0.81 0.342% * 0.1535% (0.07 0.02 0.02) = 0.001% HN SER 82 - HN TRP 27 10.42 +/- 0.75 0.032% * 0.5256% (0.22 0.02 0.02) = 0.000% T HN GLN 90 - HN TRP 27 15.33 +/- 0.98 0.003% * 2.2334% (0.95 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 17.57 +/- 0.51 0.001% * 2.3610% (1.00 0.02 0.02) = 0.000% HN SER 82 - HN ALA 91 11.47 +/- 0.60 0.015% * 0.0649% (0.03 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 20.25 +/- 0.47 0.000% * 1.2421% (0.53 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 18.20 +/- 0.67 0.001% * 0.2917% (0.12 0.02 0.02) = 0.000% Distance limit 4.73 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 = 43.8: T HN ASN 28 - HN TRP 27 2.77 +/- 0.05 89.935% * 99.3660% (0.99 4.91 43.84) = 99.983% kept HN GLU- 25 - HN TRP 27 3.99 +/- 0.07 10.029% * 0.1532% (0.38 0.02 0.16) = 0.017% HN ASP- 44 - HN TRP 27 11.21 +/- 0.38 0.021% * 0.1678% (0.41 0.02 0.02) = 0.000% HN ASP- 44 - HN ALA 91 12.40 +/- 0.44 0.012% * 0.0207% (0.05 0.02 0.02) = 0.000% HN ASN 69 - HN TRP 27 20.32 +/- 0.47 0.001% * 0.1987% (0.49 0.02 0.02) = 0.000% T HN ASN 28 - HN ALA 91 18.37 +/- 0.57 0.001% * 0.0500% (0.12 0.02 0.02) = 0.000% HN GLU- 25 - HN ALA 91 18.58 +/- 0.68 0.001% * 0.0189% (0.05 0.02 0.02) = 0.000% HN ASN 69 - HN ALA 91 26.49 +/- 0.75 0.000% * 0.0246% (0.06 0.02 0.02) = 0.000% Distance limit 3.47 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 = 1.99, residual support = 96.7: O HD1 TRP 27 - HE1 TRP 27 2.64 +/- 0.00 99.817% * 96.5357% (0.76 1.99 96.70) = 99.998% kept HE21 GLN 30 - HE1 TRP 27 7.98 +/- 1.22 0.181% * 1.2552% (0.99 0.02 0.02) = 0.002% QD PHE 59 - HE1 TRP 27 16.65 +/- 0.57 0.002% * 0.9678% (0.76 0.02 0.02) = 0.000% HH2 TRP 49 - HE1 TRP 27 23.45 +/- 0.99 0.000% * 1.2413% (0.98 0.02 0.02) = 0.000% Distance limit 3.35 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 = 96.7: O HZ2 TRP 27 - HE1 TRP 27 2.85 +/- 0.00 99.997% * 98.2228% (0.45 1.20 96.70) = 100.000% kept HZ PHE 72 - HE1 TRP 27 16.62 +/- 0.77 0.003% * 1.7772% (0.49 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.975, support = 5.1, residual support = 28.8: HN GLU- 29 - HN ASN 28 2.58 +/- 0.06 94.590% * 66.9280% (0.98 5.15 29.38) = 97.288% kept HN GLN 30 - HN ASN 28 4.19 +/- 0.13 5.396% * 32.7114% (0.80 3.08 7.65) = 2.712% kept HN ASP- 86 - HN ASN 28 11.70 +/- 0.44 0.011% * 0.2299% (0.87 0.02 0.02) = 0.000% HN GLU- 14 - HN ASN 28 18.16 +/- 1.90 0.001% * 0.0590% (0.22 0.02 0.02) = 0.000% HN VAL 18 - HN ASN 28 16.99 +/- 0.47 0.001% * 0.0359% (0.14 0.02 0.02) = 0.000% HE1 HIS 122 - HN ASN 28 21.02 +/- 2.61 0.000% * 0.0359% (0.14 0.02 0.02) = 0.000% Distance limit 3.48 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 = 43.8: HN TRP 27 - HN ASN 28 2.77 +/- 0.05 99.884% * 98.5966% (0.99 4.91 43.84) = 100.000% kept HD1 TRP 87 - HN ASN 28 9.17 +/- 0.29 0.078% * 0.2457% (0.61 0.02 0.02) = 0.000% HE3 TRP 87 - HN ASN 28 12.49 +/- 0.32 0.012% * 0.1520% (0.38 0.02 0.02) = 0.000% HN GLU- 36 - HN ASN 28 12.07 +/- 0.23 0.015% * 0.1010% (0.25 0.02 0.02) = 0.000% HN THR 39 - HN ASN 28 14.36 +/- 0.22 0.005% * 0.2620% (0.65 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 28 18.37 +/- 0.57 0.001% * 0.3096% (0.76 0.02 0.02) = 0.000% HN LYS+ 102 - HN ASN 28 15.10 +/- 1.36 0.004% * 0.0548% (0.14 0.02 0.02) = 0.000% HN ALA 61 - HN ASN 28 20.33 +/- 0.37 0.001% * 0.2783% (0.69 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.402, support = 4.95, residual support = 42.9: HD1 TRP 27 - HN ASN 28 3.55 +/- 0.09 89.613% * 82.7837% (0.41 5.06 43.84) = 97.789% kept HE21 GLN 30 - HN ASN 28 5.86 +/- 1.62 10.383% * 16.1552% (0.76 0.53 7.65) = 2.211% QD PHE 59 - HN ASN 28 19.13 +/- 0.57 0.004% * 0.3270% (0.41 0.02 0.02) = 0.000% HH2 TRP 49 - HN ASN 28 26.13 +/- 0.90 0.001% * 0.7341% (0.92 0.02 0.02) = 0.000% Distance limit 4.06 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 = 1.93, residual support = 77.0: O HD22 ASN 28 - HD21 ASN 28 1.73 +/- 0.00 100.000% * 99.5290% (0.98 1.93 77.04) = 100.000% kept QE PHE 72 - HD21 ASN 28 16.26 +/- 0.56 0.000% * 0.4710% (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 = 4.43: HA GLU- 25 - HD21 ASN 28 4.27 +/- 0.06 99.289% * 96.8789% (1.00 1.39 4.43) = 99.994% kept HA SER 82 - HD21 ASN 28 10.05 +/- 0.70 0.646% * 0.7895% (0.57 0.02 0.02) = 0.005% HA ILE 19 - HD21 ASN 28 14.68 +/- 0.35 0.061% * 1.3191% (0.95 0.02 0.02) = 0.001% HA CYS 53 - HD21 ASN 28 22.61 +/- 0.56 0.005% * 1.0126% (0.73 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.01 A, kept. Peak 319 (4.14, 8.80, 115.33 ppm): 8 chemical-shift based assignments, quality = 0.829, support = 5.67, residual support = 74.7: O HA ASN 28 - HN ASN 28 2.78 +/- 0.01 94.504% * 63.6403% (0.84 5.72 77.04) = 96.899% kept HA THR 26 - HN ASN 28 4.48 +/- 0.13 5.467% * 35.2118% (0.65 4.08 0.13) = 3.101% kept HA1 GLY 101 - HN ASN 28 12.93 +/- 2.24 0.014% * 0.2659% (1.00 0.02 0.02) = 0.000% HA ALA 34 - HN ASN 28 11.99 +/- 0.13 0.015% * 0.2572% (0.97 0.02 0.02) = 0.000% HA LEU 115 - HN ASN 28 23.24 +/- 0.45 0.000% * 0.2312% (0.87 0.02 0.02) = 0.000% HA GLU- 114 - HN ASN 28 26.47 +/- 0.57 0.000% * 0.2521% (0.95 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASN 28 27.11 +/- 0.52 0.000% * 0.0823% (0.31 0.02 0.02) = 0.000% HA ALA 124 - HN ASN 28 29.78 +/- 1.29 0.000% * 0.0593% (0.22 0.02 0.02) = 0.000% Distance limit 3.44 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 = 0.933, support = 4.73, residual support = 93.6: O HA TRP 27 - HN TRP 27 2.77 +/- 0.02 57.819% * 94.0218% (0.97 4.82 96.70) = 96.332% kept O HA ALA 91 - HN ALA 91 2.92 +/- 0.02 42.158% * 4.9104% (0.10 2.45 12.42) = 3.668% kept HA VAL 107 - HN ALA 91 12.27 +/- 0.83 0.009% * 0.0323% (0.08 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 12.45 +/- 0.53 0.007% * 0.0343% (0.08 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 18.75 +/- 0.85 0.001% * 0.3238% (0.80 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 21.40 +/- 0.44 0.000% * 0.2616% (0.65 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 17.08 +/- 0.61 0.001% * 0.0482% (0.12 0.02 0.02) = 0.000% HA LYS+ 111 - HN ALA 91 13.33 +/- 0.84 0.005% * 0.0099% (0.02 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 24.54 +/- 0.45 0.000% * 0.2777% (0.69 0.02 0.02) = 0.000% HA LYS+ 111 - HN TRP 27 25.96 +/- 0.50 0.000% * 0.0800% (0.20 0.02 0.02) = 0.000% Distance limit 3.76 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 = 3.37, residual support = 20.0: HB THR 26 - HN TRP 27 3.14 +/- 0.13 99.914% * 98.6868% (0.99 3.37 20.05) = 100.000% kept HA SER 82 - HN TRP 27 12.06 +/- 0.78 0.035% * 0.1036% (0.18 0.02 0.02) = 0.000% HA SER 82 - HN ALA 91 11.44 +/- 0.59 0.045% * 0.0128% (0.02 0.02 0.02) = 0.000% HA ASP- 62 - HN TRP 27 22.46 +/- 0.38 0.001% * 0.5710% (0.97 0.02 0.02) = 0.000% HB THR 26 - HN ALA 91 19.26 +/- 0.69 0.002% * 0.0725% (0.12 0.02 0.02) = 0.000% HA SER 117 - HN TRP 27 28.26 +/- 0.46 0.000% * 0.4297% (0.73 0.02 0.02) = 0.000% HA SER 117 - HN ALA 91 21.45 +/- 0.76 0.001% * 0.0531% (0.09 0.02 0.02) = 0.000% HA ASP- 62 - HN ALA 91 22.39 +/- 0.42 0.001% * 0.0706% (0.12 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.00 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 23.39 +/- 0.43 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 4.35 A violated in 20 structures by 19.04 A, eliminated. Peak unassigned. Peak 323 (4.20, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.207, support = 4.21, residual support = 28.1: O HB THR 26 - HN THR 26 2.02 +/- 0.10 96.987% * 17.1834% (0.15 4.05 28.17) = 87.127% kept O HA GLU- 25 - HN THR 26 3.63 +/- 0.00 3.009% * 81.8261% (0.57 5.26 27.60) = 12.873% kept HA SER 82 - HN THR 26 12.91 +/- 0.77 0.002% * 0.5485% (1.00 0.02 0.02) = 0.000% HA ILE 19 - HN THR 26 12.09 +/- 0.36 0.002% * 0.1875% (0.34 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 26 24.32 +/- 0.40 0.000% * 0.1697% (0.31 0.02 0.02) = 0.000% HA CYS 53 - HN THR 26 22.81 +/- 0.46 0.000% * 0.0848% (0.15 0.02 0.02) = 0.000% Distance limit 3.02 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 = 0.717, support = 2.66, residual support = 6.16: HB THR 23 - HN GLU- 25 3.33 +/- 0.55 74.335% * 31.0282% (0.53 2.47 6.17) = 57.932% kept HA THR 23 - HN GLU- 25 4.13 +/- 0.20 24.604% * 68.0610% (0.98 2.91 6.17) = 42.060% kept HA LEU 80 - HN GLU- 25 7.14 +/- 0.70 1.048% * 0.3274% (0.69 0.02 0.02) = 0.009% HA ASP- 78 - HN GLU- 25 14.55 +/- 0.52 0.012% * 0.4509% (0.95 0.02 0.02) = 0.000% HA ASP- 105 - HN GLU- 25 23.68 +/- 0.51 0.001% * 0.1325% (0.28 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.01 A, kept. Peak 325 (4.19, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.99, residual support = 126.6: O HA GLU- 25 - HN GLU- 25 2.73 +/- 0.02 99.964% * 99.2667% (0.87 5.99 126.59) = 100.000% kept HA SER 82 - HN GLU- 25 10.69 +/- 0.75 0.031% * 0.3427% (0.90 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 25 14.54 +/- 0.31 0.004% * 0.2472% (0.65 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 25 23.52 +/- 0.48 0.000% * 0.1434% (0.38 0.02 0.02) = 0.000% Distance limit 3.42 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 = 4.47, residual support = 17.4: O HA THR 23 - HN VAL 24 2.25 +/- 0.08 88.354% * 72.4978% (0.73 4.43 17.36) = 95.998% kept HB THR 23 - HN VAL 24 3.41 +/- 0.39 9.941% * 26.8351% (0.22 5.35 17.36) = 3.998% kept HA LEU 80 - HN VAL 24 4.59 +/- 0.65 1.697% * 0.1536% (0.34 0.02 9.57) = 0.004% HA ASP- 78 - HN VAL 24 11.88 +/- 0.54 0.004% * 0.4346% (0.97 0.02 0.02) = 0.000% HA PHE 45 - HN VAL 24 12.12 +/- 0.48 0.004% * 0.0789% (0.18 0.02 0.02) = 0.000% Distance limit 3.08 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 = 0.721, support = 3.12, residual support = 18.8: O HA THR 23 - HN THR 23 2.88 +/- 0.07 79.636% * 36.6467% (0.61 3.09 18.85) = 70.774% kept O HB THR 23 - HN THR 23 3.67 +/- 0.11 19.275% * 62.5008% (1.00 3.20 18.85) = 29.216% kept HA LEU 80 - HN THR 23 6.28 +/- 0.88 1.071% * 0.3703% (0.95 0.02 7.45) = 0.010% HA ASP- 78 - HN THR 23 11.73 +/- 0.40 0.018% * 0.1208% (0.31 0.02 0.02) = 0.000% HA ASP- 105 - HN THR 23 22.17 +/- 0.44 0.000% * 0.3614% (0.92 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.715, support = 0.0197, residual support = 0.0197: HA ALA 20 - HN THR 23 7.25 +/- 0.16 98.605% * 46.5057% (0.73 0.02 0.02) = 98.399% kept HA LEU 71 - HN THR 23 14.79 +/- 0.40 1.395% * 53.4943% (0.84 0.02 0.02) = 1.601% Distance limit 3.91 A violated in 20 structures by 3.33 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 = 13.9: HB THR 26 - HN THR 23 3.39 +/- 0.12 99.936% * 98.3538% (0.99 2.25 13.88) = 100.000% kept HA SER 82 - HN THR 23 11.77 +/- 0.81 0.063% * 0.1545% (0.18 0.02 0.02) = 0.000% HA ASP- 62 - HN THR 23 21.75 +/- 0.36 0.001% * 0.8513% (0.97 0.02 0.02) = 0.000% HA SER 117 - HN THR 23 28.52 +/- 0.48 0.000% * 0.6405% (0.73 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 330 (7.61, 6.97, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 1.93, residual support = 77.0: O HD21 ASN 28 - HD22 ASN 28 1.73 +/- 0.00 99.955% * 97.7328% (0.98 1.93 77.04) = 100.000% kept HZ2 TRP 87 - HD22 ASN 28 6.38 +/- 0.42 0.045% * 1.0225% (0.99 0.02 0.02) = 0.000% QE PHE 60 - HD22 ASN 28 12.58 +/- 0.57 0.001% * 0.5021% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HD22 ASN 28 20.85 +/- 0.44 0.000% * 0.4241% (0.41 0.02 0.02) = 0.000% HN ILE 56 - HD22 ASN 28 24.18 +/- 0.54 0.000% * 0.3184% (0.31 0.02 0.02) = 0.000% Distance limit 2.49 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 = 5.15, residual support = 29.4: T HN ASN 28 - HN GLU- 29 2.58 +/- 0.06 99.286% * 99.1498% (0.76 5.15 29.38) = 99.997% kept HN GLU- 25 - HN GLU- 29 5.88 +/- 0.12 0.709% * 0.3657% (0.73 0.02 0.16) = 0.003% HN ASP- 44 - HN GLU- 29 13.42 +/- 0.39 0.005% * 0.3849% (0.76 0.02 0.02) = 0.000% HN ASN 69 - HN GLU- 29 19.71 +/- 0.50 0.001% * 0.0997% (0.20 0.02 0.02) = 0.000% Distance limit 3.58 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 = 6.96, residual support = 50.1: T HN LEU 31 - HN GLN 30 2.43 +/- 0.05 99.986% * 98.9607% (0.73 6.96 50.12) = 100.000% kept HN LEU 31 - HN LYS+ 99 11.38 +/- 0.59 0.010% * 0.0187% (0.05 0.02 0.02) = 0.000% HN ALA 88 - HN GLN 30 17.06 +/- 0.36 0.001% * 0.2059% (0.53 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 30 20.31 +/- 0.39 0.000% * 0.2532% (0.65 0.02 0.02) = 0.000% T HN PHE 55 - HN GLN 30 26.42 +/- 0.49 0.000% * 0.3777% (0.97 0.02 0.02) = 0.000% HN ALA 88 - HN LYS+ 99 15.62 +/- 0.38 0.001% * 0.0135% (0.03 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 30 26.07 +/- 0.49 0.000% * 0.1208% (0.31 0.02 0.02) = 0.000% HN ASP- 62 - HN LYS+ 99 18.87 +/- 0.31 0.000% * 0.0166% (0.04 0.02 0.02) = 0.000% HN PHE 55 - HN LYS+ 99 25.56 +/- 0.28 0.000% * 0.0248% (0.06 0.02 0.02) = 0.000% HN ARG+ 54 - HN LYS+ 99 26.60 +/- 0.18 0.000% * 0.0079% (0.02 0.02 0.02) = 0.000% Distance limit 3.34 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 = 5.82, residual support = 44.7: T HN LEU 31 - HN GLN 32 2.78 +/- 0.09 99.905% * 99.0544% (0.98 5.82 44.68) = 100.000% kept HN LYS+ 38 - HN GLN 32 8.92 +/- 0.15 0.094% * 0.0773% (0.22 0.02 0.02) = 0.000% HN ASP- 62 - HN GLN 32 22.48 +/- 0.42 0.000% * 0.3283% (0.95 0.02 0.02) = 0.000% HN ALA 88 - HN GLN 32 17.99 +/- 0.47 0.001% * 0.0773% (0.22 0.02 0.02) = 0.000% T HN PHE 55 - HN GLN 32 29.20 +/- 0.53 0.000% * 0.2384% (0.69 0.02 0.02) = 0.000% HN ARG+ 54 - HN GLN 32 29.12 +/- 0.52 0.000% * 0.2245% (0.65 0.02 0.02) = 0.000% Distance limit 3.63 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 = 43.6: O HE22 GLN 32 - HE21 GLN 32 1.73 +/- 0.00 100.000% * 94.7686% (0.87 1.00 43.61) = 100.000% kept HE22 GLN 17 - HE21 GLN 32 23.27 +/- 2.03 0.000% * 2.1418% (0.98 0.02 0.02) = 0.000% HE22 GLN 90 - HE21 GLN 32 25.08 +/- 2.76 0.000% * 1.6699% (0.76 0.02 0.02) = 0.000% HD2 HIS 122 - HE21 GLN 32 24.97 +/- 0.95 0.000% * 0.6744% (0.31 0.02 0.02) = 0.000% HE22 GLN 116 - HE21 GLN 32 33.85 +/- 1.33 0.000% * 0.7453% (0.34 0.02 0.02) = 0.000% Distance limit 2.63 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 = 43.6: O T HE21 GLN 32 - HE22 GLN 32 1.73 +/- 0.00 99.958% * 88.5613% (0.83 1.00 43.61) = 100.000% kept HN ALA 84 - HE22 GLN 90 8.17 +/- 2.50 0.040% * 0.8010% (0.38 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 90 16.20 +/- 2.08 0.000% * 0.8010% (0.38 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 32 18.90 +/- 1.04 0.000% * 2.1018% (0.99 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 17 13.66 +/- 1.14 0.001% * 0.1542% (0.07 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 90 18.86 +/- 1.32 0.000% * 0.5868% (0.28 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 32 26.50 +/- 0.59 0.000% * 1.2862% (0.61 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 90 25.08 +/- 2.76 0.000% * 0.6750% (0.32 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 17 20.43 +/- 2.05 0.000% * 0.1846% (0.09 0.02 0.02) = 0.000% HN LEU 63 - HE22 GLN 90 23.91 +/- 0.68 0.000% * 0.4902% (0.23 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 32 30.90 +/- 1.16 0.000% * 2.1018% (0.99 0.02 0.02) = 0.000% HN ALA 84 - HE22 GLN 17 23.35 +/- 1.47 0.000% * 0.2520% (0.12 0.02 0.02) = 0.000% T HE21 GLN 32 - HE22 GLN 17 23.27 +/- 2.03 0.000% * 0.2124% (0.10 0.02 0.02) = 0.000% HN LYS+ 111 - HE22 GLN 17 24.08 +/- 1.65 0.000% * 0.2520% (0.12 0.02 0.02) = 0.000% HN ILE 56 - HE22 GLN 32 32.57 +/- 0.94 0.000% * 1.5398% (0.73 0.02 0.02) = 0.000% Distance limit 3.15 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 = 45.5: HN GLU- 36 - HN ASN 35 2.62 +/- 0.07 97.924% * 98.6560% (0.90 5.30 45.51) = 99.991% kept HN THR 39 - HN ASN 35 5.01 +/- 0.17 2.012% * 0.4007% (0.97 0.02 0.02) = 0.008% HN LYS+ 102 - HN ASN 35 9.67 +/- 1.17 0.051% * 0.3015% (0.73 0.02 0.02) = 0.000% HN TRP 27 - HN ASN 35 12.13 +/- 0.18 0.010% * 0.1707% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HN ASN 35 15.08 +/- 0.59 0.003% * 0.4070% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HN ASN 35 24.17 +/- 0.65 0.000% * 0.0641% (0.15 0.02 0.02) = 0.000% Distance limit 3.34 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 2.00 54.15) = 100.000% kept Distance limit 2.53 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 2.80 +/- 0.02 99.482% * 97.7081% (0.98 4.26 54.15) = 99.998% kept HA LYS+ 99 - HN ASN 35 7.29 +/- 0.48 0.349% * 0.4197% (0.90 0.02 0.02) = 0.002% HA LEU 40 - HN ASN 35 8.24 +/- 0.23 0.156% * 0.2278% (0.49 0.02 0.02) = 0.000% HA GLU- 15 - HN ASN 35 13.88 +/- 1.34 0.008% * 0.1445% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN ASN 35 17.43 +/- 2.43 0.003% * 0.1445% (0.31 0.02 0.02) = 0.000% HA LEU 123 - HN ASN 35 22.14 +/- 1.13 0.000% * 0.4670% (1.00 0.02 0.02) = 0.000% HA ILE 56 - HN ASN 35 25.90 +/- 0.35 0.000% * 0.4639% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN ASN 35 24.17 +/- 0.34 0.000% * 0.1596% (0.34 0.02 0.02) = 0.000% HA ASP- 113 - HN ASN 35 29.33 +/- 0.37 0.000% * 0.2650% (0.57 0.02 0.02) = 0.000% Distance limit 3.54 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 = 160.8: O HE21 GLN 30 - HE22 GLN 30 1.73 +/- 0.00 99.970% * 97.6556% (0.90 2.52 160.81) = 100.000% kept HD1 TRP 27 - HE22 GLN 30 6.98 +/- 0.97 0.030% * 0.8579% (0.99 0.02 0.02) = 0.000% QD PHE 59 - HE22 GLN 30 15.18 +/- 0.93 0.000% * 0.8579% (0.99 0.02 0.02) = 0.000% HH2 TRP 49 - HE22 GLN 30 23.93 +/- 1.30 0.000% * 0.6285% (0.73 0.02 0.02) = 0.000% Distance limit 2.94 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 = 160.8: O T HE22 GLN 30 - HE21 GLN 30 1.73 +/- 0.00 100.000% * 99.0341% (0.92 2.52 160.81) = 100.000% kept HD22 ASN 69 - HE21 GLN 30 16.55 +/- 1.99 0.000% * 0.5172% (0.61 0.02 0.02) = 0.000% HN TRP 49 - HE21 GLN 30 20.82 +/- 1.07 0.000% * 0.4487% (0.53 0.02 0.02) = 0.000% Distance limit 2.79 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 = 0.265, support = 0.0188, residual support = 0.0188: HA VAL 42 - HN GLN 30 12.04 +/- 0.42 6.503% * 6.4793% (0.25 0.02 0.02) = 40.904% kept HA VAL 42 - HN LYS+ 99 7.75 +/- 0.19 89.075% * 0.4257% (0.02 0.02 0.02) = 36.812% kept HA GLN 90 - HN GLN 30 18.34 +/- 0.86 0.532% * 25.0767% (0.97 0.02 0.02) = 12.941% kept HA ALA 110 - HN GLN 30 23.14 +/- 0.49 0.127% * 25.9267% (1.00 0.02 0.02) = 3.208% kept HA VAL 107 - HN GLN 30 21.65 +/- 0.34 0.189% * 8.8635% (0.34 0.02 0.02) = 1.630% HA VAL 107 - HN LYS+ 99 14.09 +/- 0.16 2.484% * 0.5823% (0.02 0.02 0.02) = 1.404% HA ALA 91 - HN GLN 30 21.93 +/- 0.78 0.181% * 5.7850% (0.22 0.02 0.02) = 1.015% HA PHE 55 - HN GLN 30 27.80 +/- 0.44 0.042% * 21.7040% (0.84 0.02 0.02) = 0.893% HA ALA 110 - HN LYS+ 99 19.74 +/- 0.45 0.330% * 1.7034% (0.07 0.02 0.02) = 0.546% HA GLN 90 - HN LYS+ 99 19.90 +/- 0.39 0.313% * 1.6475% (0.06 0.02 0.02) = 0.501% HA PHE 55 - HN LYS+ 99 25.99 +/- 0.26 0.063% * 1.4259% (0.05 0.02 0.02) = 0.088% HA ALA 91 - HN LYS+ 99 22.26 +/- 0.35 0.160% * 0.3801% (0.01 0.02 0.02) = 0.059% Distance limit 4.28 A violated in 20 structures by 3.37 A, eliminated. Peak unassigned. Peak 346 (8.09, 7.95, 120.58 ppm): 4 chemical-shift based assignments, quality = 0.796, support = 4.76, residual support = 42.6: HN ALA 34 - HN LYS+ 33 2.57 +/- 0.05 57.900% * 80.6572% (0.90 4.73 47.66) = 85.641% kept HN GLN 32 - HN LYS+ 33 2.71 +/- 0.09 42.100% * 18.5994% (0.20 4.95 12.56) = 14.359% kept HN LEU 80 - HN LYS+ 33 17.59 +/- 0.58 0.001% * 0.3667% (0.97 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 33 27.31 +/- 0.48 0.000% * 0.3766% (0.99 0.02 0.02) = 0.000% Distance limit 3.08 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 54.15) = 100.000% kept HD2 HIS 22 - HD22 ASN 35 21.23 +/- 1.27 0.000% * 1.3134% (1.00 0.02 0.02) = 0.000% HN THR 23 - HD22 ASN 35 18.13 +/- 0.91 0.000% * 0.4490% (0.34 0.02 0.02) = 0.000% HN LEU 67 - HD22 ASN 35 21.58 +/- 0.56 0.000% * 0.9559% (0.73 0.02 0.02) = 0.000% QE PHE 95 - HD22 ASN 35 21.19 +/- 0.75 0.000% * 0.4063% (0.31 0.02 0.02) = 0.000% HD1 TRP 49 - HD22 ASN 35 30.76 +/- 1.28 0.000% * 1.2903% (0.98 0.02 0.02) = 0.000% Distance limit 2.65 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 = 45.5: T HN ASN 35 - HN GLU- 36 2.62 +/- 0.07 99.982% * 99.7030% (0.99 5.30 45.51) = 100.000% kept T HN LYS+ 99 - HN GLU- 36 11.21 +/- 0.49 0.017% * 0.0514% (0.14 0.02 0.02) = 0.000% HN ALA 12 - HN GLU- 36 19.33 +/- 2.32 0.001% * 0.2456% (0.65 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.328, support = 3.7, residual support = 16.0: HN GLU- 36 - HN SER 37 2.52 +/- 0.07 87.291% * 35.9924% (0.25 3.97 19.20) = 80.118% kept HN THR 39 - HN SER 37 3.51 +/- 0.16 12.694% * 61.4209% (0.65 2.61 3.07) = 19.882% kept HN TRP 27 - HN SER 37 14.98 +/- 0.16 0.002% * 0.7203% (0.99 0.02 0.02) = 0.000% HN LYS+ 102 - HN SER 37 11.39 +/- 0.97 0.012% * 0.0984% (0.14 0.02 0.02) = 0.000% HD1 TRP 87 - HN SER 37 18.38 +/- 0.55 0.001% * 0.4408% (0.61 0.02 0.02) = 0.000% HE3 TRP 87 - HN SER 37 17.89 +/- 0.56 0.001% * 0.2727% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HN SER 37 21.75 +/- 0.31 0.000% * 0.4992% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HN SER 37 27.07 +/- 0.59 0.000% * 0.5554% (0.76 0.02 0.02) = 0.000% Distance limit 3.25 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 = 0.934, support = 4.63, residual support = 14.8: HN THR 39 - HN LYS+ 38 2.80 +/- 0.03 86.219% * 81.5943% (0.95 4.73 15.25) = 96.729% kept HN GLU- 36 - HN LYS+ 38 3.80 +/- 0.05 13.726% * 17.3300% (0.57 1.68 0.63) = 3.271% kept HN LYS+ 102 - HN LYS+ 38 9.91 +/- 0.86 0.050% * 0.1368% (0.38 0.02 0.02) = 0.000% HN TRP 27 - HN LYS+ 38 16.29 +/- 0.19 0.002% * 0.2786% (0.76 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 38 18.57 +/- 0.56 0.001% * 0.3366% (0.92 0.02 0.02) = 0.000% HE3 TRP 87 - HN LYS+ 38 17.48 +/- 0.58 0.001% * 0.0493% (0.14 0.02 0.02) = 0.000% HN ALA 61 - HN LYS+ 38 21.93 +/- 0.28 0.000% * 0.1244% (0.34 0.02 0.02) = 0.000% HN ALA 91 - HN LYS+ 38 27.08 +/- 0.58 0.000% * 0.1499% (0.41 0.02 0.02) = 0.000% Distance limit 3.32 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 = 43.0: O HA ASN 35 - HN GLU- 36 3.65 +/- 0.00 87.318% * 54.8843% (0.38 4.70 45.51) = 90.554% kept HA SER 37 - HN GLU- 36 5.07 +/- 0.07 12.051% * 41.4661% (0.38 3.55 19.20) = 9.442% kept HA LEU 40 - HN GLU- 36 9.98 +/- 0.17 0.209% * 0.6220% (1.00 0.02 0.02) = 0.002% HA LYS+ 99 - HN GLU- 36 9.11 +/- 0.46 0.379% * 0.1551% (0.25 0.02 0.02) = 0.001% HA GLU- 15 - HN GLU- 36 14.73 +/- 1.36 0.024% * 0.5884% (0.95 0.02 0.02) = 0.000% HA SER 13 - HN GLU- 36 17.43 +/- 2.53 0.011% * 0.5884% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HN GLU- 36 18.57 +/- 0.76 0.005% * 0.2335% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HN GLU- 36 23.46 +/- 1.11 0.001% * 0.3273% (0.53 0.02 0.02) = 0.000% HA PRO 58 - HN GLU- 36 26.22 +/- 0.32 0.001% * 0.6003% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN GLU- 36 24.99 +/- 0.46 0.001% * 0.2789% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 36 28.26 +/- 0.32 0.000% * 0.2557% (0.41 0.02 0.02) = 0.000% Distance limit 4.20 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 2.81 +/- 0.02 99.999% * 99.2339% (0.69 5.47 82.79) = 100.000% kept HA LYS+ 66 - HN GLU- 36 21.66 +/- 0.35 0.000% * 0.3627% (0.69 0.02 0.02) = 0.000% HA LYS+ 81 - HN GLU- 36 23.47 +/- 0.65 0.000% * 0.2989% (0.57 0.02 0.02) = 0.000% HA ALA 124 - HN GLU- 36 24.35 +/- 1.41 0.000% * 0.1045% (0.20 0.02 0.02) = 0.000% Distance limit 3.38 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 = 25.5: O HA SER 37 - HN SER 37 2.89 +/- 0.02 99.826% * 97.2906% (0.97 3.77 25.49) = 99.999% kept HA LEU 40 - HN SER 37 8.64 +/- 0.13 0.142% * 0.2812% (0.53 0.02 0.02) = 0.000% HA GLU- 15 - HN SER 37 13.26 +/- 1.46 0.014% * 0.3881% (0.73 0.02 0.02) = 0.000% HA VAL 42 - HN SER 37 13.41 +/- 0.19 0.010% * 0.2396% (0.45 0.02 0.02) = 0.000% HA SER 13 - HN SER 37 16.16 +/- 2.51 0.005% * 0.3881% (0.73 0.02 0.02) = 0.000% HA GLN 17 - HN SER 37 17.03 +/- 0.81 0.003% * 0.5157% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN SER 37 24.76 +/- 0.40 0.000% * 0.5297% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN SER 37 24.88 +/- 0.30 0.000% * 0.3671% (0.69 0.02 0.02) = 0.000% Distance limit 3.62 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 = 19.2: O HA GLU- 36 - HN SER 37 3.50 +/- 0.02 99.996% * 98.3671% (0.34 4.29 19.20) = 100.000% kept HA LYS+ 66 - HN SER 37 19.56 +/- 0.36 0.003% * 1.2976% (0.97 0.02 0.02) = 0.000% HA LYS+ 81 - HN SER 37 24.34 +/- 0.61 0.001% * 0.3353% (0.25 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 355 (4.41, 7.88, 117.58 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 4.27, residual support = 8.5: O HA SER 37 - HN LYS+ 38 3.34 +/- 0.04 99.193% * 96.3845% (0.73 4.27 8.50) = 99.996% kept HA LEU 40 - HN LYS+ 38 7.56 +/- 0.05 0.747% * 0.5195% (0.84 0.02 0.02) = 0.004% HA GLU- 15 - HN LYS+ 38 14.52 +/- 1.49 0.018% * 0.6002% (0.97 0.02 0.02) = 0.000% HA SER 13 - HN LYS+ 38 17.79 +/- 2.43 0.006% * 0.6002% (0.97 0.02 0.02) = 0.000% HA VAL 42 - HN LYS+ 38 13.09 +/- 0.16 0.028% * 0.1231% (0.20 0.02 0.02) = 0.000% HA GLN 17 - HN LYS+ 38 17.77 +/- 0.83 0.005% * 0.4516% (0.73 0.02 0.02) = 0.000% HA PRO 58 - HN LYS+ 38 25.00 +/- 0.27 0.001% * 0.5883% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN LYS+ 38 20.37 +/- 1.12 0.002% * 0.1385% (0.22 0.02 0.02) = 0.000% HA THR 46 - HN LYS+ 38 25.15 +/- 0.37 0.001% * 0.4980% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 38 27.17 +/- 0.22 0.000% * 0.0960% (0.15 0.02 0.02) = 0.000% Distance limit 3.83 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 3.77 +/- 0.12 99.989% * 93.5619% (0.97 0.63 0.63) = 100.000% kept HA LYS+ 66 - HN LYS+ 38 19.41 +/- 0.35 0.006% * 1.0458% (0.34 0.02 0.02) = 0.000% HA ALA 124 - HN LYS+ 38 20.90 +/- 1.45 0.004% * 1.4923% (0.49 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 38 24.89 +/- 0.60 0.001% * 2.7495% (0.90 0.02 0.02) = 0.000% HA ARG+ 54 - HN LYS+ 38 32.28 +/- 0.31 0.000% * 1.1506% (0.38 0.02 0.02) = 0.000% Distance limit 4.40 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 = 3.29, residual support = 33.4: O HA THR 39 - HN THR 39 2.90 +/- 0.02 99.976% * 96.6575% (1.00 3.29 33.37) = 100.000% kept HA ILE 103 - HN THR 39 12.21 +/- 0.45 0.018% * 0.4267% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HN THR 39 17.00 +/- 0.20 0.002% * 0.3092% (0.53 0.02 0.02) = 0.000% HA MET 11 - HN THR 39 19.80 +/- 2.71 0.002% * 0.2861% (0.49 0.02 0.02) = 0.000% HA ALA 57 - HN THR 39 22.17 +/- 0.30 0.000% * 0.4491% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HN THR 39 25.02 +/- 0.44 0.000% * 0.5825% (0.99 0.02 0.02) = 0.000% HA SER 85 - HN THR 39 24.07 +/- 0.43 0.000% * 0.3564% (0.61 0.02 0.02) = 0.000% HB THR 77 - HN THR 39 25.74 +/- 0.34 0.000% * 0.3564% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 39 32.16 +/- 0.26 0.000% * 0.5760% (0.98 0.02 0.02) = 0.000% Distance limit 3.69 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 = 4.12, residual support = 24.1: O HA THR 39 - HN LEU 40 2.29 +/- 0.02 99.987% * 97.3103% (1.00 4.12 24.15) = 100.000% kept HA ILE 103 - HN LEU 40 10.64 +/- 0.49 0.010% * 0.3434% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 40 14.50 +/- 0.16 0.002% * 0.2488% (0.53 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 40 18.97 +/- 0.40 0.000% * 0.3614% (0.76 0.02 0.02) = 0.000% HA MET 11 - HN LEU 40 21.22 +/- 2.55 0.000% * 0.2302% (0.49 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 40 24.85 +/- 0.42 0.000% * 0.4687% (0.99 0.02 0.02) = 0.000% HA SER 85 - HN LEU 40 23.45 +/- 0.31 0.000% * 0.2868% (0.61 0.02 0.02) = 0.000% HB THR 77 - HN LEU 40 24.31 +/- 0.26 0.000% * 0.2868% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 40 29.50 +/- 0.28 0.000% * 0.4635% (0.98 0.02 0.02) = 0.000% Distance limit 3.01 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 = 5.39, residual support = 106.8: O HA LEU 40 - HN LEU 40 2.80 +/- 0.01 97.237% * 97.9563% (1.00 5.39 106.85) = 99.997% kept HA LYS+ 99 - HN LEU 40 5.28 +/- 0.39 2.429% * 0.0907% (0.25 0.02 14.35) = 0.002% HA ASN 35 - HN LEU 40 8.29 +/- 0.25 0.147% * 0.1365% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN LEU 40 8.31 +/- 0.04 0.142% * 0.1365% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 40 11.96 +/- 1.48 0.022% * 0.3441% (0.95 0.02 0.02) = 0.000% HA LEU 123 - HN LEU 40 13.53 +/- 1.08 0.009% * 0.1914% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN LEU 40 12.97 +/- 0.87 0.011% * 0.1365% (0.38 0.02 0.02) = 0.000% HA SER 13 - HN LEU 40 17.09 +/- 2.07 0.002% * 0.3441% (0.95 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 40 18.67 +/- 0.41 0.001% * 0.3511% (0.97 0.02 0.02) = 0.000% HA THR 46 - HN LEU 40 20.87 +/- 0.26 0.001% * 0.1631% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 40 21.00 +/- 0.35 0.001% * 0.1496% (0.41 0.02 0.02) = 0.000% Distance limit 3.97 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 = 68.9: O HA VAL 41 - HN VAL 41 2.93 +/- 0.00 99.991% * 97.4903% (0.22 4.52 68.91) = 100.000% kept HA PHE 45 - HN VAL 41 14.33 +/- 0.21 0.007% * 1.4824% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 41 18.47 +/- 0.31 0.002% * 0.2993% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 41 22.93 +/- 0.27 0.000% * 0.7280% (0.38 0.02 0.02) = 0.000% Distance limit 4.71 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 = 1.0, support = 5.0, residual support = 18.2: O HA LEU 40 - HN VAL 41 2.23 +/- 0.03 86.388% * 97.8023% (1.00 5.00 18.21) = 99.984% kept HA LYS+ 99 - HN VAL 41 3.06 +/- 0.14 13.548% * 0.0975% (0.25 0.02 0.02) = 0.016% HA ASN 35 - HN VAL 41 7.73 +/- 0.31 0.052% * 0.1468% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN VAL 41 10.81 +/- 0.18 0.007% * 0.1468% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HN VAL 41 13.56 +/- 1.30 0.002% * 0.3701% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 41 13.94 +/- 0.71 0.002% * 0.1468% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HN VAL 41 15.25 +/- 1.08 0.001% * 0.2058% (0.53 0.02 0.02) = 0.000% HA PRO 58 - HN VAL 41 18.04 +/- 0.23 0.000% * 0.3775% (0.97 0.02 0.02) = 0.000% HA SER 13 - HN VAL 41 19.20 +/- 1.85 0.000% * 0.3701% (0.95 0.02 0.02) = 0.000% HA THR 46 - HN VAL 41 17.84 +/- 0.20 0.000% * 0.1754% (0.45 0.02 0.02) = 0.000% HA ILE 56 - HN VAL 41 19.16 +/- 0.20 0.000% * 0.1608% (0.41 0.02 0.02) = 0.000% Distance limit 3.10 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 = 5.37, residual support = 29.9: T HN LEU 98 - HN VAL 41 3.02 +/- 0.20 100.000% *100.0000% (0.97 5.37 29.91) = 100.000% kept Distance limit 4.12 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 = 1.27, residual support = 6.1: HA PHE 72 - HN VAL 42 2.81 +/- 0.26 100.000% *100.0000% (0.22 1.27 6.10) = 100.000% kept Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 364 (4.85, 8.95, 126.35 ppm): 4 chemical-shift based assignments, quality = 0.223, support = 5.02, residual support = 22.3: O HA VAL 41 - HN VAL 42 2.19 +/- 0.00 99.993% * 97.7373% (0.22 5.02 22.26) = 100.000% kept HA PHE 45 - HN VAL 42 11.14 +/- 0.16 0.006% * 1.3365% (0.76 0.02 0.02) = 0.000% HA THR 23 - HN VAL 42 16.16 +/- 0.46 0.001% * 0.2698% (0.15 0.02 0.02) = 0.000% HA ASP- 78 - HN VAL 42 20.11 +/- 0.23 0.000% * 0.6564% (0.38 0.02 0.02) = 0.000% Distance limit 3.24 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 = 5.45, residual support = 88.0: O HA VAL 42 - HN VAL 42 2.93 +/- 0.01 99.918% * 98.7523% (0.87 5.45 87.99) = 100.000% kept HA GLN 17 - HN VAL 42 10.43 +/- 0.61 0.053% * 0.1289% (0.31 0.02 0.02) = 0.000% HA SER 37 - HN VAL 42 12.70 +/- 0.19 0.015% * 0.1289% (0.31 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 42 15.91 +/- 0.49 0.004% * 0.2365% (0.57 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 42 17.12 +/- 0.61 0.003% * 0.2869% (0.69 0.02 0.02) = 0.000% HA THR 46 - HN VAL 42 14.45 +/- 0.20 0.007% * 0.1042% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 42 20.66 +/- 0.23 0.001% * 0.3623% (0.87 0.02 0.02) = 0.000% Distance limit 3.90 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 = 5.04, residual support = 40.3: O HA VAL 42 - HN VAL 43 2.20 +/- 0.02 99.986% * 98.8311% (1.00 5.04 40.30) = 100.000% kept HA THR 46 - HN VAL 43 11.34 +/- 0.15 0.005% * 0.2223% (0.57 0.02 0.02) = 0.000% HA GLN 17 - HN VAL 43 12.83 +/- 0.38 0.003% * 0.2541% (0.65 0.02 0.02) = 0.000% HA ALA 110 - HN VAL 43 12.48 +/- 0.46 0.003% * 0.0979% (0.25 0.02 0.02) = 0.000% HA GLN 90 - HN VAL 43 13.25 +/- 0.57 0.002% * 0.1340% (0.34 0.02 0.02) = 0.000% HA SER 37 - HN VAL 43 16.56 +/- 0.32 0.001% * 0.2541% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HN VAL 43 18.21 +/- 0.41 0.000% * 0.2066% (0.53 0.02 0.02) = 0.000% Distance limit 3.05 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 = 2.75, residual support = 6.01: HA LYS+ 74 - HN ASP- 44 2.87 +/- 0.18 99.808% * 96.0053% (0.28 2.75 6.01) = 99.999% kept HA VAL 41 - HN ASP- 44 8.43 +/- 0.23 0.171% * 0.4967% (0.20 0.02 0.02) = 0.001% HA MET 92 - HN ASP- 44 12.25 +/- 0.44 0.017% * 2.1773% (0.87 0.02 0.02) = 0.000% HA HIS 122 - HN ASP- 44 15.73 +/- 0.50 0.004% * 1.3206% (0.53 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 369 (4.67, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.7, residual support = 15.3: O HA VAL 43 - HN ASP- 44 2.20 +/- 0.02 99.976% * 99.0258% (0.87 3.70 15.35) = 100.000% kept HA LEU 71 - HN ASP- 44 9.95 +/- 0.16 0.012% * 0.3001% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASP- 44 10.09 +/- 0.71 0.012% * 0.3001% (0.49 0.02 0.02) = 0.000% HA ASN 69 - HN ASP- 44 15.64 +/- 0.27 0.001% * 0.3740% (0.61 0.02 0.02) = 0.000% Distance limit 3.30 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 = 34.9: O HA ASP- 44 - HN ASP- 44 2.92 +/- 0.00 99.932% * 94.5263% (0.49 3.78 34.87) = 100.000% kept HB THR 77 - HN ASP- 44 11.63 +/- 0.21 0.025% * 0.4228% (0.41 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 44 12.15 +/- 0.26 0.019% * 0.3174% (0.31 0.02 0.02) = 0.000% HA ASP- 86 - HN ASP- 44 15.09 +/- 0.40 0.005% * 1.0262% (1.00 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 44 14.73 +/- 0.22 0.006% * 0.7065% (0.69 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 44 14.06 +/- 0.33 0.008% * 0.4228% (0.41 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 44 16.80 +/- 0.86 0.003% * 1.0082% (0.98 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 44 22.19 +/- 1.41 0.001% * 1.0285% (1.00 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 44 25.01 +/- 1.66 0.000% * 0.5411% (0.53 0.02 0.02) = 0.000% Distance limit 3.92 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 = 27.2: T HN THR 94 - HN PHE 45 2.87 +/- 0.12 99.945% * 99.2856% (0.84 3.30 27.17) = 100.000% kept HN GLU- 79 - HN PHE 45 10.11 +/- 0.28 0.055% * 0.7144% (0.99 0.02 0.02) = 0.000% Distance limit 4.09 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 = 4.92, residual support = 77.2: QD PHE 45 - HN PHE 45 2.06 +/- 0.12 99.998% * 98.3353% (0.53 4.92 77.22) = 100.000% kept HD2 HIS 122 - HN PHE 45 13.85 +/- 0.39 0.001% * 0.7339% (0.97 0.02 0.02) = 0.000% HE22 GLN 116 - HN PHE 45 17.92 +/- 0.87 0.000% * 0.7194% (0.95 0.02 0.02) = 0.000% HE22 GLN 17 - HN PHE 45 18.05 +/- 1.32 0.000% * 0.2114% (0.28 0.02 0.02) = 0.000% Distance limit 3.73 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 3.88 +/- 0.15 100.000% *100.0000% (1.00 1.89 1.89) = 100.000% kept Distance limit 4.54 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 = 3.99, residual support = 77.2: O HA PHE 45 - HN PHE 45 2.88 +/- 0.03 99.956% * 99.5671% (0.99 3.99 77.22) = 100.000% kept HA VAL 41 - HN PHE 45 11.79 +/- 0.20 0.021% * 0.2651% (0.53 0.02 0.02) = 0.000% HA ASP- 78 - HN PHE 45 11.81 +/- 0.14 0.021% * 0.0682% (0.14 0.02 0.02) = 0.000% HA HIS 122 - HN PHE 45 17.38 +/- 0.46 0.002% * 0.0997% (0.20 0.02 0.02) = 0.000% Distance limit 4.25 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 = 12.8: O HA ASP- 44 - HN PHE 45 2.27 +/- 0.01 99.910% * 96.6697% (1.00 4.04 12.77) = 100.000% kept HB THR 77 - HN PHE 45 8.46 +/- 0.21 0.037% * 0.4746% (0.99 0.02 10.62) = 0.000% HA ALA 57 - HN PHE 45 8.53 +/- 0.22 0.036% * 0.0839% (0.18 0.02 0.02) = 0.000% HA SER 85 - HN PHE 45 11.53 +/- 0.32 0.006% * 0.4746% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HN PHE 45 12.87 +/- 0.20 0.003% * 0.4529% (0.95 0.02 0.02) = 0.000% HA GLU- 79 - HN PHE 45 12.38 +/- 0.26 0.004% * 0.2904% (0.61 0.02 0.02) = 0.000% HA ASP- 86 - HN PHE 45 13.54 +/- 0.35 0.002% * 0.2147% (0.45 0.02 0.02) = 0.000% HA1 GLY 51 - HN PHE 45 14.19 +/- 0.15 0.002% * 0.1968% (0.41 0.02 0.02) = 0.000% HA THR 39 - HN PHE 45 18.28 +/- 0.22 0.000% * 0.2519% (0.53 0.02 0.02) = 0.000% HA GLU- 14 - HN PHE 45 20.67 +/- 0.83 0.000% * 0.1797% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN PHE 45 28.97 +/- 1.74 0.000% * 0.4777% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN PHE 45 26.11 +/- 1.54 0.000% * 0.2331% (0.49 0.02 0.02) = 0.000% Distance limit 3.03 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 4.17 +/- 0.12 99.796% * 94.4445% (0.22 4.42 12.49) = 99.999% kept HE22 GLN 90 - HN THR 46 12.65 +/- 1.17 0.152% * 0.2961% (0.15 0.02 0.02) = 0.000% HD2 HIS 122 - HN THR 46 17.72 +/- 0.36 0.017% * 1.8156% (0.95 0.02 0.02) = 0.000% HE22 GLN 17 - HN THR 46 17.39 +/- 1.58 0.025% * 1.1641% (0.61 0.02 0.02) = 0.000% HE22 GLN 116 - HN THR 46 20.74 +/- 0.96 0.007% * 1.8523% (0.97 0.02 0.02) = 0.000% HE22 GLN 32 - HN THR 46 23.49 +/- 0.88 0.003% * 0.4273% (0.22 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 377 (5.00, 8.46, 117.19 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 2.74, residual support = 3.98: HA ASP- 76 - HN THR 46 2.52 +/- 0.20 99.999% * 98.8093% (0.53 2.74 3.98) = 100.000% kept HA LEU 67 - HN THR 46 19.69 +/- 0.75 0.001% * 1.1907% (0.87 0.02 0.02) = 0.000% Distance limit 4.01 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 2.26 +/- 0.03 99.950% * 99.5063% (0.76 3.97 12.49) = 100.000% kept HA ASP- 78 - HN THR 46 8.22 +/- 0.13 0.043% * 0.2463% (0.38 0.02 0.02) = 0.000% HA THR 23 - HN THR 46 11.76 +/- 0.50 0.005% * 0.1013% (0.15 0.02 0.02) = 0.000% HA VAL 41 - HN THR 46 14.75 +/- 0.17 0.001% * 0.1461% (0.22 0.02 0.02) = 0.000% Distance limit 3.21 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 2.95 +/- 0.00 99.281% * 96.4272% (0.57 3.25 34.52) = 99.997% kept HA GLN 90 - HN THR 46 7.26 +/- 1.13 0.645% * 0.3576% (0.34 0.02 0.02) = 0.002% HA VAL 42 - HN THR 46 12.14 +/- 0.09 0.020% * 1.0460% (1.00 0.02 0.02) = 0.000% HA ALA 110 - HN THR 46 10.81 +/- 0.37 0.042% * 0.2614% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN THR 46 14.64 +/- 0.25 0.007% * 0.5515% (0.53 0.02 0.02) = 0.000% HA GLN 17 - HN THR 46 15.42 +/- 0.52 0.005% * 0.6782% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN THR 46 24.75 +/- 0.39 0.000% * 0.6782% (0.65 0.02 0.02) = 0.000% Distance limit 3.93 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 = 12.2: HN THR 77 - HN THR 46 3.05 +/- 0.14 100.000% *100.0000% (1.00 3.62 12.24) = 100.000% kept Distance limit 4.66 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 = 0.843, support = 2.09, residual support = 8.19: O HA ALA 47 - HN ALA 47 2.93 +/- 0.01 52.397% * 65.0459% (0.90 2.36 10.27) = 68.286% kept HA CYS 50 - HN ALA 47 2.99 +/- 0.15 47.233% * 33.5095% (0.73 1.50 3.69) = 31.712% kept HA TRP 49 - HN ALA 47 6.86 +/- 0.11 0.318% * 0.3227% (0.53 0.02 15.60) = 0.002% HA1 GLY 109 - HN ALA 47 9.78 +/- 0.46 0.039% * 0.4214% (0.69 0.02 0.02) = 0.000% HA VAL 108 - HN ALA 47 13.05 +/- 0.86 0.008% * 0.4912% (0.80 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 47 13.83 +/- 0.41 0.005% * 0.2093% (0.34 0.02 0.02) = 0.000% Distance limit 3.85 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 2.58 +/- 0.04 99.878% * 96.2232% (0.57 3.07 12.67) = 100.000% kept HA GLN 90 - HN ALA 47 8.84 +/- 1.16 0.080% * 0.3780% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN ALA 47 10.10 +/- 0.35 0.029% * 0.2763% (0.25 0.02 0.02) = 0.000% HA PHE 55 - HN ALA 47 12.03 +/- 0.27 0.010% * 0.5830% (0.53 0.02 0.02) = 0.000% HA VAL 42 - HN ALA 47 15.68 +/- 0.11 0.002% * 1.1057% (1.00 0.02 0.02) = 0.000% HA GLN 17 - HN ALA 47 17.32 +/- 0.71 0.001% * 0.7169% (0.65 0.02 0.02) = 0.000% HA SER 37 - HN ALA 47 28.71 +/- 0.41 0.000% * 0.7169% (0.65 0.02 0.02) = 0.000% Distance limit 3.35 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 = 0.828, support = 4.34, residual support = 14.2: T HN TRP 49 - HN SER 48 2.76 +/- 0.07 88.924% * 79.6474% (0.84 4.42 14.65) = 96.956% kept HN CYS 50 - HN SER 48 3.90 +/- 0.09 11.069% * 20.0901% (0.61 1.54 0.02) = 3.044% kept HN VAL 83 - HN SER 48 13.92 +/- 0.59 0.006% * 0.0853% (0.20 0.02 0.02) = 0.000% HE22 GLN 30 - HN SER 48 17.63 +/- 1.41 0.001% * 0.1772% (0.41 0.02 0.02) = 0.000% Distance limit 3.66 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 = 2.23, residual support = 6.29: O HA ALA 47 - HN SER 48 2.34 +/- 0.01 98.736% * 97.0160% (0.90 2.23 6.30) = 99.992% kept HA TRP 49 - HN SER 48 5.30 +/- 0.06 0.737% * 0.5095% (0.53 0.02 14.65) = 0.004% HA CYS 50 - HN SER 48 5.62 +/- 0.09 0.520% * 0.7033% (0.73 0.02 0.02) = 0.004% HA1 GLY 109 - HN SER 48 12.70 +/- 0.61 0.004% * 0.6653% (0.69 0.02 0.02) = 0.000% HA VAL 108 - HN SER 48 15.91 +/- 0.79 0.001% * 0.7755% (0.80 0.02 0.02) = 0.000% HA CYS 21 - HN SER 48 14.52 +/- 0.45 0.002% * 0.3304% (0.34 0.02 0.02) = 0.000% Distance limit 3.13 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 = 4.5, residual support = 70.5: HD1 TRP 49 - HN TRP 49 1.84 +/- 0.64 99.952% * 98.1408% (0.92 4.50 70.53) = 100.000% kept HD2 HIS 22 - HN TRP 49 14.09 +/- 1.59 0.015% * 0.3781% (0.80 0.02 0.02) = 0.000% QE PHE 95 - HN TRP 49 13.00 +/- 0.27 0.015% * 0.3055% (0.65 0.02 0.02) = 0.000% QD PHE 55 - HN TRP 49 13.31 +/- 0.47 0.013% * 0.1177% (0.25 0.02 0.02) = 0.000% HN THR 23 - HN TRP 49 16.56 +/- 0.63 0.004% * 0.3244% (0.69 0.02 0.02) = 0.000% HE3 TRP 27 - HN TRP 49 19.05 +/- 0.60 0.002% * 0.0934% (0.20 0.02 0.02) = 0.000% HN LEU 67 - HN TRP 49 24.76 +/- 0.37 0.000% * 0.4629% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HN TRP 49 30.46 +/- 1.36 0.000% * 0.1772% (0.38 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 1 structures by 0.05 A, kept. Peak 389 (9.45, 6.63, 116.57 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 4.42, residual support = 14.6: T HN SER 48 - HN TRP 49 2.76 +/- 0.07 100.000% *100.0000% (0.84 4.42 14.65) = 100.000% kept Distance limit 3.69 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 = 0.972, support = 1.7, residual support = 6.39: O HA CYS 50 - HN CYS 50 2.21 +/- 0.01 92.629% * 41.5456% (0.98 1.63 6.73) = 92.703% kept O HA TRP 49 - HN CYS 50 3.56 +/- 0.06 5.314% * 56.8938% (0.87 2.53 2.12) = 7.282% kept HA ALA 47 - HN CYS 50 4.17 +/- 0.07 2.051% * 0.2938% (0.57 0.02 3.69) = 0.015% HA1 GLY 109 - HN CYS 50 11.51 +/- 0.39 0.005% * 0.5008% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN CYS 50 15.22 +/- 0.88 0.001% * 0.2326% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN CYS 50 16.53 +/- 0.59 0.001% * 0.3564% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN CYS 50 27.52 +/- 0.29 0.000% * 0.1770% (0.34 0.02 0.02) = 0.000% Distance limit 4.01 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 = 4.19, residual support = 65.7: O HA TRP 49 - HN TRP 49 2.84 +/- 0.03 87.159% * 44.8136% (0.87 4.29 70.53) = 92.139% kept HA ALA 47 - HN TRP 49 4.24 +/- 0.10 8.018% * 22.0277% (0.57 3.23 15.60) = 4.166% kept HA CYS 50 - HN TRP 49 4.63 +/- 0.14 4.809% * 32.5704% (0.98 2.76 2.12) = 3.695% kept HA1 GLY 109 - HN TRP 49 12.93 +/- 0.40 0.010% * 0.2325% (0.97 0.02 0.02) = 0.000% HA CYS 21 - HN TRP 49 16.91 +/- 0.52 0.002% * 0.1655% (0.69 0.02 0.02) = 0.000% HA VAL 108 - HN TRP 49 16.54 +/- 0.77 0.002% * 0.1080% (0.45 0.02 0.02) = 0.000% HA LYS+ 102 - HN TRP 49 28.53 +/- 0.34 0.000% * 0.0822% (0.34 0.02 0.02) = 0.000% Distance limit 4.04 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 = 1.89, residual support = 70.5: O HD1 TRP 49 - HE1 TRP 49 2.64 +/- 0.00 99.978% * 96.7722% (0.92 1.89 70.53) = 100.000% kept QE PHE 95 - HE1 TRP 49 11.25 +/- 0.53 0.017% * 0.2474% (0.22 0.02 0.02) = 0.000% HD2 HIS 22 - HE1 TRP 49 15.62 +/- 1.85 0.003% * 1.1013% (0.99 0.02 0.02) = 0.000% HN THR 23 - HE1 TRP 49 17.53 +/- 0.91 0.001% * 0.2771% (0.25 0.02 0.02) = 0.000% HN LEU 67 - HE1 TRP 49 24.04 +/- 0.43 0.000% * 0.6739% (0.61 0.02 0.02) = 0.000% HD21 ASN 35 - HE1 TRP 49 29.49 +/- 1.51 0.000% * 0.9281% (0.84 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.977, support = 1.36, residual support = 1.32: O HA CYS 50 - HN GLY 51 3.02 +/- 0.06 83.816% * 83.6715% (0.98 1.39 1.35) = 97.303% kept HA TRP 49 - HN GLY 51 4.03 +/- 0.12 15.336% * 12.6344% (0.87 0.24 0.02) = 2.688% kept HA ALA 47 - HN GLY 51 6.61 +/- 0.31 0.811% * 0.6954% (0.57 0.02 0.02) = 0.008% HA1 GLY 109 - HN GLY 51 11.40 +/- 0.51 0.030% * 1.1854% (0.97 0.02 0.02) = 0.000% HA VAL 108 - HN GLY 51 15.37 +/- 0.84 0.005% * 0.5507% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 51 19.13 +/- 0.57 0.001% * 0.8437% (0.69 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 51 28.92 +/- 0.26 0.000% * 0.4190% (0.34 0.02 0.02) = 0.000% Distance limit 3.92 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 = 3.17, residual support = 9.56: O HA1 GLY 51 - HN GLY 51 2.25 +/- 0.01 99.972% * 97.1790% (0.92 3.17 9.56) = 100.000% kept HA ALA 57 - HN GLY 51 10.82 +/- 0.22 0.008% * 0.6577% (0.99 0.02 0.02) = 0.000% HB THR 77 - HN GLY 51 9.68 +/- 0.32 0.016% * 0.1845% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - HN GLY 51 14.94 +/- 0.65 0.001% * 0.5071% (0.76 0.02 0.02) = 0.000% HA ASP- 44 - HN GLY 51 14.01 +/- 0.18 0.002% * 0.1477% (0.22 0.02 0.02) = 0.000% HA SER 85 - HN GLY 51 18.02 +/- 0.46 0.000% * 0.1845% (0.28 0.02 0.02) = 0.000% HA SER 117 - HN GLY 51 23.72 +/- 0.33 0.000% * 0.2048% (0.31 0.02 0.02) = 0.000% HA ILE 103 - HN GLY 51 25.15 +/- 0.22 0.000% * 0.2490% (0.38 0.02 0.02) = 0.000% HA THR 39 - HN GLY 51 30.02 +/- 0.35 0.000% * 0.5543% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN GLY 51 35.93 +/- 2.40 0.000% * 0.1313% (0.20 0.02 0.02) = 0.000% Distance limit 4.12 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 = 5.39, residual support = 31.2: T HN ARG+ 54 - HN CYS 53 2.78 +/- 0.01 99.993% * 99.1716% (0.98 5.39 31.15) = 100.000% kept T HN ASP- 62 - HN CYS 53 13.63 +/- 0.25 0.007% * 0.2724% (0.73 0.02 0.02) = 0.000% HN LEU 31 - HN CYS 53 24.29 +/- 0.51 0.000% * 0.2427% (0.65 0.02 0.02) = 0.000% HN LYS+ 38 - HN CYS 53 30.32 +/- 0.30 0.000% * 0.3133% (0.84 0.02 0.02) = 0.000% Distance limit 3.51 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 = 5.39, residual support = 31.2: T HN CYS 53 - HN ARG+ 54 2.78 +/- 0.01 99.990% * 99.1555% (0.85 5.39 31.15) = 100.000% kept T HN CYS 53 - HN ASP- 62 13.63 +/- 0.25 0.007% * 0.0688% (0.16 0.02 0.02) = 0.000% HN LEU 80 - HN ARG+ 54 19.69 +/- 1.09 0.001% * 0.2816% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HN ASP- 62 19.61 +/- 0.32 0.001% * 0.0434% (0.10 0.02 0.02) = 0.000% HN LEU 80 - HN ASP- 62 21.60 +/- 0.64 0.000% * 0.0527% (0.12 0.02 0.02) = 0.000% HN THR 26 - HN ARG+ 54 25.64 +/- 0.50 0.000% * 0.1398% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HN ARG+ 54 28.03 +/- 0.40 0.000% * 0.2321% (0.54 0.02 0.02) = 0.000% HN THR 26 - HN ASP- 62 22.97 +/- 0.35 0.000% * 0.0262% (0.06 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.18, support = 0.0193, residual support = 0.0193: HN GLN 17 - HN ASP- 62 11.11 +/- 0.37 74.711% * 4.3392% (0.10 0.02 0.02) = 59.675% kept HD21 ASN 69 - HN ASP- 62 13.91 +/- 0.91 20.643% * 5.8573% (0.14 0.02 0.02) = 22.257% kept HN TRP 87 - HN ARG+ 54 21.26 +/- 0.47 1.554% * 29.7440% (0.69 0.02 0.02) = 8.507% kept HN GLN 17 - HN ARG+ 54 21.60 +/- 0.63 1.388% * 23.1904% (0.54 0.02 0.02) = 5.924% kept HD21 ASN 69 - HN ARG+ 54 26.61 +/- 0.65 0.399% * 31.3037% (0.72 0.02 0.02) = 2.298% HN TRP 87 - HN ASP- 62 21.88 +/- 0.40 1.306% * 5.5654% (0.13 0.02 0.02) = 1.338% Distance limit 3.86 A violated in 20 structures by 6.74 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 = 17.1: HN PHE 55 - HN ILE 56 2.28 +/- 0.02 99.908% * 99.1179% (0.95 3.94 17.05) = 100.000% kept HN ASP- 62 - HN ILE 56 10.73 +/- 0.09 0.009% * 0.1640% (0.31 0.02 0.02) = 0.000% HN ALA 88 - HZ2 TRP 87 9.03 +/- 0.07 0.026% * 0.0200% (0.04 0.02 4.90) = 0.000% HN LEU 31 - HZ2 TRP 87 7.97 +/- 0.33 0.057% * 0.0087% (0.02 0.02 2.20) = 0.000% HN ALA 88 - HN ILE 56 19.45 +/- 0.47 0.000% * 0.4610% (0.87 0.02 0.02) = 0.000% HN LEU 31 - HN ILE 56 24.55 +/- 0.48 0.000% * 0.1995% (0.38 0.02 0.02) = 0.000% HN PHE 55 - HZ2 TRP 87 23.72 +/- 0.66 0.000% * 0.0218% (0.04 0.02 0.02) = 0.000% HN ASP- 62 - HZ2 TRP 87 20.18 +/- 0.57 0.000% * 0.0071% (0.01 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.863, support = 0.0199, residual support = 20.1: HN ALA 57 - HN ILE 56 4.54 +/- 0.02 99.335% * 27.9341% (0.87 0.02 20.15) = 99.546% kept HE21 GLN 116 - HN ILE 56 11.68 +/- 1.10 0.414% * 25.7864% (0.80 0.02 0.02) = 0.383% HE21 GLN 90 - HN ILE 56 17.78 +/- 1.34 0.031% * 28.8809% (0.90 0.02 0.02) = 0.033% HN ALA 120 - HN ILE 56 15.36 +/- 0.33 0.067% * 13.2392% (0.41 0.02 0.02) = 0.032% HE21 GLN 90 - HZ2 TRP 87 14.21 +/- 1.32 0.125% * 1.2534% (0.04 0.02 0.02) = 0.006% HN ALA 57 - HZ2 TRP 87 19.83 +/- 0.55 0.015% * 1.2123% (0.04 0.02 0.02) = 0.001% HE21 GLN 116 - HZ2 TRP 87 24.07 +/- 0.54 0.005% * 1.1191% (0.03 0.02 0.02) = 0.000% HN ALA 120 - HZ2 TRP 87 21.62 +/- 0.52 0.009% * 0.5746% (0.02 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 20 structures by 1.32 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 = 112.4: O HA ILE 56 - HN ILE 56 2.93 +/- 0.01 99.448% * 83.5147% (0.15 4.38 112.45) = 99.990% kept HA PRO 58 - HN ILE 56 8.35 +/- 0.07 0.185% * 2.3384% (0.95 0.02 0.32) = 0.005% HA THR 46 - HN ILE 56 8.33 +/- 0.27 0.193% * 1.9794% (0.80 0.02 0.02) = 0.005% HA GLN 17 - HN ILE 56 17.54 +/- 0.66 0.002% * 1.7951% (0.73 0.02 0.02) = 0.000% HA LEU 40 - HZ2 TRP 87 11.32 +/- 0.53 0.031% * 0.0896% (0.04 0.02 0.02) = 0.000% HA VAL 42 - HZ2 TRP 87 9.05 +/- 0.51 0.122% * 0.0212% (0.01 0.02 0.02) = 0.000% HA VAL 42 - HN ILE 56 16.33 +/- 0.25 0.003% * 0.4892% (0.20 0.02 0.02) = 0.000% HA GLU- 15 - HN ILE 56 22.58 +/- 0.48 0.000% * 2.3857% (0.97 0.02 0.02) = 0.000% HA LEU 40 - HN ILE 56 22.43 +/- 0.25 0.000% * 2.0648% (0.84 0.02 0.02) = 0.000% HA LEU 123 - HN ILE 56 20.47 +/- 0.53 0.001% * 0.5504% (0.22 0.02 0.02) = 0.000% HA THR 46 - HZ2 TRP 87 15.85 +/- 0.51 0.004% * 0.0859% (0.03 0.02 0.02) = 0.000% HA SER 13 - HN ILE 56 28.22 +/- 1.08 0.000% * 2.3857% (0.97 0.02 0.02) = 0.000% HA SER 37 - HZ2 TRP 87 16.61 +/- 0.58 0.003% * 0.0779% (0.03 0.02 0.02) = 0.000% HA GLU- 15 - HZ2 TRP 87 18.68 +/- 1.06 0.002% * 0.1035% (0.04 0.02 0.02) = 0.000% HA SER 37 - HN ILE 56 30.38 +/- 0.25 0.000% * 1.7951% (0.73 0.02 0.02) = 0.000% HA GLN 17 - HZ2 TRP 87 19.20 +/- 0.77 0.001% * 0.0779% (0.03 0.02 0.02) = 0.000% HA PRO 58 - HZ2 TRP 87 21.81 +/- 0.57 0.001% * 0.1015% (0.04 0.02 0.02) = 0.000% HA SER 13 - HZ2 TRP 87 23.78 +/- 2.24 0.000% * 0.1035% (0.04 0.02 0.02) = 0.000% HA ILE 56 - HZ2 TRP 87 20.96 +/- 0.54 0.001% * 0.0166% (0.01 0.02 0.02) = 0.000% HA LEU 123 - HZ2 TRP 87 23.37 +/- 0.99 0.000% * 0.0239% (0.01 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.954, support = 0.0195, residual support = 18.8: HN ILE 56 - HN ALA 57 4.54 +/- 0.02 92.878% * 21.0005% (0.98 0.02 20.15) = 93.345% kept HN LEU 63 - HN ALA 57 7.53 +/- 0.15 4.490% * 19.7775% (0.92 0.02 0.02) = 4.250% kept HN LYS+ 111 - HN ALA 57 8.27 +/- 0.23 2.593% * 19.2143% (0.90 0.02 0.02) = 2.384% HN ALA 84 - HN ALA 57 18.91 +/- 0.32 0.018% * 19.2143% (0.90 0.02 0.02) = 0.016% HZ2 TRP 87 - HN ALA 57 19.83 +/- 0.55 0.014% * 3.7521% (0.18 0.02 0.02) = 0.002% HD21 ASN 28 - HN ALA 57 22.64 +/- 0.48 0.006% * 6.6127% (0.31 0.02 0.02) = 0.002% HE21 GLN 32 - HN ALA 57 28.40 +/- 1.09 0.002% * 10.4285% (0.49 0.02 0.02) = 0.001% Distance limit 3.30 A violated in 20 structures by 1.21 A, eliminated. Peak unassigned. Peak 404 (8.20, 7.25, 119.50 ppm): 4 chemical-shift based assignments, quality = 0.468, support = 4.28, residual support = 16.4: T HN PHE 60 - HN PHE 59 2.91 +/- 0.03 99.724% * 98.8337% (0.47 4.28 16.43) = 100.000% kept HN GLN 116 - HN PHE 59 8.20 +/- 0.41 0.210% * 0.1334% (0.14 0.02 0.02) = 0.000% T HN THR 118 - HN PHE 59 9.92 +/- 0.22 0.064% * 0.2860% (0.29 0.02 5.90) = 0.000% T HN GLU- 15 - HN PHE 59 19.50 +/- 0.85 0.001% * 0.7468% (0.76 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.282, support = 4.54, residual support = 52.2: O HA PHE 59 - HN PHE 59 2.73 +/- 0.01 88.672% * 53.2083% (0.24 4.87 56.17) = 90.442% kept HA ILE 56 - HN PHE 59 3.86 +/- 0.06 11.307% * 44.0965% (0.69 1.39 14.57) = 9.558% kept HA ASP- 113 - HN PHE 59 11.64 +/- 0.37 0.015% * 0.6344% (0.69 0.02 0.02) = 0.000% HA LEU 123 - HN PHE 59 14.35 +/- 0.55 0.004% * 0.5665% (0.62 0.02 0.02) = 0.000% HA LYS+ 99 - HN PHE 59 19.71 +/- 0.30 0.001% * 0.7012% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HN PHE 59 17.83 +/- 0.33 0.001% * 0.1400% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN PHE 59 24.32 +/- 0.44 0.000% * 0.6530% (0.71 0.02 0.02) = 0.000% Distance limit 3.32 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 2.61 +/- 0.04 99.914% * 96.3606% (0.76 4.10 22.75) = 100.000% kept HA ASP- 44 - HN ALA 57 8.75 +/- 0.31 0.072% * 0.3233% (0.53 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 57 12.22 +/- 0.19 0.009% * 0.6022% (0.98 0.02 0.02) = 0.000% HB THR 77 - HN ALA 57 14.90 +/- 0.39 0.003% * 0.3727% (0.61 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 57 19.67 +/- 0.48 0.001% * 0.6090% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 57 18.78 +/- 0.24 0.001% * 0.4461% (0.73 0.02 0.02) = 0.000% HA THR 39 - HN ALA 57 21.42 +/- 0.36 0.000% * 0.6144% (1.00 0.02 0.02) = 0.000% HA SER 85 - HN ALA 57 20.31 +/- 0.37 0.000% * 0.3727% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN ALA 57 30.06 +/- 1.81 0.000% * 0.2991% (0.49 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.991, support = 4.49, residual support = 20.1: O HA ILE 56 - HN ALA 57 2.33 +/- 0.04 98.051% * 97.8526% (0.99 4.49 20.15) = 99.997% kept HA PRO 58 - HN ALA 57 4.48 +/- 0.03 1.942% * 0.1499% (0.34 0.02 25.40) = 0.003% HA ASP- 113 - HN ALA 57 12.28 +/- 0.30 0.005% * 0.2488% (0.57 0.02 0.02) = 0.000% HA LEU 123 - HN ALA 57 16.65 +/- 0.53 0.001% * 0.4385% (1.00 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 57 20.45 +/- 0.19 0.000% * 0.3941% (0.90 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 57 18.77 +/- 0.23 0.000% * 0.2139% (0.49 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 57 18.58 +/- 0.45 0.000% * 0.1356% (0.31 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 57 24.87 +/- 0.39 0.000% * 0.4308% (0.98 0.02 0.02) = 0.000% HA SER 13 - HN ALA 57 24.38 +/- 0.93 0.000% * 0.1356% (0.31 0.02 0.02) = 0.000% Distance limit 4.17 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 = 5.28, residual support = 41.9: T HN PHE 60 - HN ALA 61 2.60 +/- 0.04 99.978% * 99.0533% (0.61 5.28 41.86) = 100.000% kept T HN THR 118 - HN ALA 61 12.49 +/- 0.32 0.008% * 0.2321% (0.38 0.02 0.02) = 0.000% T HN GLU- 15 - HN ALA 61 15.37 +/- 0.90 0.003% * 0.6062% (0.98 0.02 0.02) = 0.000% HN GLN 116 - HN ALA 61 11.81 +/- 0.43 0.012% * 0.1083% (0.18 0.02 0.02) = 0.000% Distance limit 3.48 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 = 0.538, support = 4.49, residual support = 34.4: QD PHE 60 - HN ALA 61 3.73 +/- 0.46 66.837% * 66.3347% (0.57 4.77 41.86) = 81.852% kept HN PHE 59 - HN ALA 61 4.31 +/- 0.11 30.051% * 32.6672% (0.41 3.23 0.58) = 18.123% kept QE PHE 59 - HN ALA 61 6.91 +/- 0.57 2.033% * 0.3937% (0.80 0.02 0.58) = 0.015% HN LYS+ 66 - HN ALA 61 7.49 +/- 0.22 1.076% * 0.4819% (0.98 0.02 0.02) = 0.010% HN LYS+ 81 - HN ALA 61 20.68 +/- 0.39 0.002% * 0.1226% (0.25 0.02 0.02) = 0.000% Distance limit 4.06 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 = 1.06, residual support = 1.06: HA PRO 58 - HN ALA 61 3.36 +/- 0.07 98.397% * 90.0683% (0.97 1.06 1.06) = 99.987% kept HA ILE 56 - HN ALA 61 7.24 +/- 0.15 1.001% * 0.7223% (0.41 0.02 0.02) = 0.008% HA GLN 17 - HN ALA 61 8.50 +/- 0.61 0.431% * 0.6594% (0.38 0.02 0.02) = 0.003% HA THR 46 - HN ALA 61 10.38 +/- 0.37 0.117% * 0.7877% (0.45 0.02 0.02) = 0.001% HA GLU- 15 - HN ALA 61 13.82 +/- 0.47 0.021% * 1.6620% (0.95 0.02 0.02) = 0.000% HA LEU 40 - HN ALA 61 15.90 +/- 0.26 0.009% * 1.7570% (1.00 0.02 0.02) = 0.000% HA LEU 123 - HN ALA 61 14.72 +/- 0.58 0.014% * 0.9244% (0.53 0.02 0.02) = 0.000% HA SER 13 - HN ALA 61 19.64 +/- 0.88 0.003% * 1.6620% (0.95 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 61 17.96 +/- 0.30 0.004% * 0.4381% (0.25 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 61 21.86 +/- 0.33 0.001% * 0.6594% (0.38 0.02 0.02) = 0.000% HA SER 37 - HN ALA 61 22.56 +/- 0.33 0.001% * 0.6594% (0.38 0.02 0.02) = 0.000% Distance limit 3.95 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 4.27 +/- 0.14 98.242% * 84.4591% (0.41 2.00 1.98) = 99.963% kept HA ASP- 44 - HN ALA 61 8.51 +/- 0.26 1.598% * 1.7826% (0.87 0.02 0.02) = 0.034% HA1 GLY 51 - HN ALA 61 15.94 +/- 0.23 0.036% * 1.4923% (0.73 0.02 0.02) = 0.001% HB THR 77 - HN ALA 61 16.72 +/- 0.36 0.028% * 1.8971% (0.92 0.02 0.02) = 0.001% HA ILE 103 - HN ALA 61 17.86 +/- 0.30 0.019% * 2.0144% (0.98 0.02 0.02) = 0.000% HA THR 39 - HN ALA 61 17.85 +/- 0.43 0.019% * 1.7165% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 61 19.76 +/- 0.47 0.010% * 1.8431% (0.90 0.02 0.02) = 0.000% HA SER 85 - HN ALA 61 21.55 +/- 0.37 0.006% * 1.8971% (0.92 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 61 16.53 +/- 0.74 0.031% * 0.3171% (0.15 0.02 0.02) = 0.000% HA MET 11 - HN ALA 61 25.32 +/- 1.76 0.003% * 1.7165% (0.84 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 61 22.33 +/- 1.32 0.005% * 0.4575% (0.22 0.02 0.02) = 0.000% HA ASP- 86 - HN ALA 61 23.28 +/- 0.42 0.004% * 0.4067% (0.20 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 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 2.46 +/- 0.04 99.994% * 99.0588% (0.98 5.86 42.54) = 100.000% kept HN ARG+ 54 - HN LEU 63 15.17 +/- 0.14 0.002% * 0.3181% (0.92 0.02 0.02) = 0.000% HN PHE 55 - HN LEU 63 13.99 +/- 0.15 0.003% * 0.1293% (0.38 0.02 0.02) = 0.000% HN LEU 31 - HN LEU 63 18.90 +/- 0.35 0.000% * 0.3260% (0.95 0.02 0.02) = 0.000% HN LYS+ 38 - HN LEU 63 20.01 +/- 0.31 0.000% * 0.1678% (0.49 0.02 0.02) = 0.000% Distance limit 3.52 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 = 6.92, residual support = 55.1: T HN ALA 64 - HN LEU 63 2.79 +/- 0.11 100.000% *100.0000% (0.97 6.92 55.13) = 100.000% kept Distance limit 3.36 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 = 4.65, residual support = 27.9: T HN LYS+ 65 - HN ALA 64 2.62 +/- 0.16 100.000% *100.0000% (0.97 4.65 27.92) = 100.000% kept Distance limit 3.55 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 = 6.92, residual support = 55.1: HN LEU 63 - HN ALA 64 2.79 +/- 0.11 99.984% * 99.0180% (0.99 6.92 55.13) = 100.000% kept HN ILE 56 - HN ALA 64 13.66 +/- 0.23 0.007% * 0.2733% (0.95 0.02 0.02) = 0.000% HN LYS+ 111 - HN ALA 64 14.69 +/- 0.50 0.005% * 0.1752% (0.61 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 64 17.46 +/- 0.65 0.002% * 0.1188% (0.41 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 64 19.97 +/- 0.55 0.001% * 0.1752% (0.61 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 64 20.07 +/- 0.48 0.001% * 0.1752% (0.61 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 64 22.84 +/- 0.89 0.000% * 0.0643% (0.22 0.02 0.02) = 0.000% Distance limit 3.73 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 = 4.65, residual support = 27.9: T HN ALA 64 - HN LYS+ 65 2.62 +/- 0.16 100.000% *100.0000% (0.67 4.65 27.92) = 100.000% kept Distance limit 3.43 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 = 6.13, residual support = 26.5: HN LYS+ 66 - HN LYS+ 65 2.50 +/- 0.14 99.378% * 99.3300% (0.68 6.13 26.54) = 99.999% kept QD PHE 60 - HN LYS+ 65 6.18 +/- 0.33 0.511% * 0.1871% (0.39 0.02 0.02) = 0.001% QE PHE 59 - HN LYS+ 65 8.65 +/- 0.21 0.059% * 0.2646% (0.55 0.02 0.02) = 0.000% HN PHE 59 - HN LYS+ 65 8.85 +/- 0.11 0.052% * 0.1359% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - HN LYS+ 65 24.06 +/- 0.58 0.000% * 0.0824% (0.17 0.02 0.02) = 0.000% Distance limit 3.23 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 = 1.02, residual support = 3.77: HA ASP- 62 - HN LYS+ 65 3.37 +/- 0.19 99.988% * 96.2934% (0.67 1.02 3.77) = 100.000% kept HA SER 117 - HN LYS+ 65 15.93 +/- 0.58 0.009% * 1.4223% (0.50 0.02 0.02) = 0.000% HB THR 26 - HN LYS+ 65 20.23 +/- 0.61 0.002% * 1.9413% (0.68 0.02 0.02) = 0.000% HA SER 82 - HN LYS+ 65 26.84 +/- 0.51 0.000% * 0.3430% (0.12 0.02 0.02) = 0.000% Distance limit 4.04 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 = 6.13, residual support = 26.5: T HN LYS+ 65 - HN LYS+ 66 2.50 +/- 0.14 100.000% *100.0000% (0.97 6.13 26.54) = 100.000% kept Distance limit 3.20 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 = 5.03, residual support = 112.3: O HA LYS+ 66 - HN LYS+ 66 2.91 +/- 0.02 99.999% * 99.7575% (0.97 5.03 112.29) = 100.000% kept HA GLU- 36 - HN LYS+ 66 22.15 +/- 0.35 0.001% * 0.1401% (0.34 0.02 0.02) = 0.000% HA LYS+ 81 - HN LYS+ 66 25.13 +/- 0.39 0.000% * 0.1024% (0.25 0.02 0.02) = 0.000% Distance limit 3.48 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 = 0.0761, support = 0.02, residual support = 43.8: HD22 ASN 28 - HE3 TRP 27 5.11 +/- 0.14 99.978% * 11.1670% (0.08 0.02 43.84) = 99.825% kept HD22 ASN 28 - HN LEU 67 20.81 +/- 0.52 0.022% * 88.8330% (0.61 0.02 0.02) = 0.175% Distance limit 4.43 A violated in 20 structures by 0.67 A, eliminated. Peak unassigned. Peak 422 (4.99, 7.34, 119.88 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.14, residual support = 61.3: O HA LEU 67 - HN LEU 67 2.83 +/- 0.20 99.966% * 99.8774% (1.00 6.14 61.31) = 100.000% kept HA ASP- 76 - HE3 TRP 27 11.05 +/- 0.52 0.031% * 0.0091% (0.03 0.02 0.02) = 0.000% HA LEU 67 - HE3 TRP 27 16.77 +/- 0.79 0.002% * 0.0409% (0.13 0.02 0.02) = 0.000% HA ASP- 76 - HN LEU 67 19.62 +/- 0.33 0.001% * 0.0726% (0.22 0.02 0.02) = 0.000% Distance limit 3.81 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 = 10.3: O HA LYS+ 66 - HN LEU 67 3.45 +/- 0.10 99.917% * 99.6374% (0.97 4.48 10.33) = 100.000% kept HA LYS+ 81 - HE3 TRP 27 11.99 +/- 0.69 0.062% * 0.0145% (0.03 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 67 20.07 +/- 0.38 0.003% * 0.1574% (0.34 0.02 0.02) = 0.000% HA GLU- 36 - HE3 TRP 27 15.21 +/- 0.22 0.014% * 0.0198% (0.04 0.02 0.02) = 0.000% HA LYS+ 66 - HE3 TRP 27 19.59 +/- 0.48 0.003% * 0.0560% (0.12 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 67 24.97 +/- 0.37 0.001% * 0.1150% (0.25 0.02 0.02) = 0.000% Distance limit 3.95 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 2.35 +/- 0.49 99.997% * 99.8334% (0.87 4.26 28.00) = 100.000% kept HN LYS+ 33 - HN ASN 69 15.09 +/- 0.41 0.003% * 0.1666% (0.31 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 1 structures by 0.02 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 2.85 +/- 0.11 99.992% * 99.3534% (0.76 5.45 61.18) = 100.000% kept HA VAL 43 - HN ASN 69 13.88 +/- 0.45 0.008% * 0.2324% (0.49 0.02 0.02) = 0.000% HA HIS 22 - HN ASN 69 22.14 +/- 0.42 0.000% * 0.4142% (0.87 0.02 0.02) = 0.000% Distance limit 4.02 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% * 99.4499% (0.52 3.25 61.18) = 100.000% kept HE22 GLN 30 - HD21 ASN 69 16.23 +/- 2.21 0.000% * 0.4024% (0.34 0.02 0.02) = 0.000% HN TRP 49 - HD21 ASN 69 29.85 +/- 0.56 0.000% * 0.1477% (0.12 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 99.998% * 98.5197% (0.52 3.25 61.18) = 100.000% kept HN GLN 17 - HD22 ASN 69 11.31 +/- 1.37 0.002% * 0.6558% (0.56 0.02 0.02) = 0.000% HE3 TRP 87 - HD22 ASN 69 20.57 +/- 1.13 0.000% * 0.2028% (0.17 0.02 0.02) = 0.000% HN TRP 87 - HD22 ASN 69 24.95 +/- 0.95 0.000% * 0.6217% (0.53 0.02 0.02) = 0.000% Distance limit 2.55 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 = 40.9: QE PHE 72 - HN VAL 70 3.64 +/- 0.60 99.990% * 97.1675% (0.45 1.50 40.93) = 100.000% kept HD22 ASN 28 - HN VAL 70 18.04 +/- 0.62 0.010% * 2.8325% (0.98 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.01 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 2.35 +/- 0.49 99.991% * 99.1971% (0.76 4.26 28.00) = 100.000% kept HN ASP- 44 - HN VAL 70 12.93 +/- 0.25 0.007% * 0.1205% (0.20 0.02 0.02) = 0.000% HN ASN 28 - HN VAL 70 18.16 +/- 0.64 0.001% * 0.5758% (0.95 0.02 0.02) = 0.000% HN GLU- 25 - HN VAL 70 22.15 +/- 0.64 0.000% * 0.1066% (0.18 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 1 structures by 0.02 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 3.15 +/- 0.36 99.958% * 99.0419% (0.87 3.73 28.00) = 100.000% kept HA VAL 43 - HN VAL 70 11.89 +/- 0.18 0.041% * 0.3948% (0.65 0.02 0.02) = 0.000% HA HIS 22 - HN VAL 70 20.14 +/- 0.50 0.002% * 0.5633% (0.93 0.02 0.02) = 0.000% Distance limit 4.26 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 2.92 +/- 0.02 92.774% * 97.8278% (0.72 4.21 83.58) = 99.969% kept HA1 GLY 16 - HN VAL 70 5.67 +/- 1.42 6.993% * 0.3884% (0.60 0.02 0.02) = 0.030% HB2 SER 37 - HN VAL 70 9.40 +/- 0.82 0.100% * 0.5911% (0.91 0.02 0.02) = 0.001% HA VAL 18 - HN VAL 70 8.97 +/- 0.51 0.116% * 0.1597% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 70 12.99 +/- 0.60 0.012% * 0.2633% (0.41 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 70 17.24 +/- 0.74 0.002% * 0.4650% (0.72 0.02 0.02) = 0.000% HA GLU- 29 - HN VAL 70 17.46 +/- 0.66 0.002% * 0.1780% (0.28 0.02 0.02) = 0.000% HB2 SER 82 - HN VAL 70 26.37 +/- 0.75 0.000% * 0.1267% (0.20 0.02 0.02) = 0.000% Distance limit 3.86 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 = 6.5, residual support = 135.1: O HA LEU 71 - HN LEU 71 2.90 +/- 0.01 99.876% * 99.8162% (1.00 6.50 135.06) = 100.000% kept HA VAL 43 - HN LEU 71 9.00 +/- 0.19 0.112% * 0.0684% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN LEU 71 13.18 +/- 0.26 0.011% * 0.1153% (0.38 0.02 0.02) = 0.000% Distance limit 4.27 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 = 33.2: O HA VAL 70 - HN LEU 71 2.26 +/- 0.02 99.765% * 98.1606% (1.00 5.15 33.22) = 100.000% kept HB2 SER 37 - HN LEU 71 7.47 +/- 0.42 0.083% * 0.1857% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 71 8.40 +/- 0.56 0.042% * 0.2621% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HN LEU 71 8.22 +/- 1.48 0.092% * 0.0755% (0.20 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 71 9.77 +/- 0.31 0.016% * 0.3310% (0.87 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 71 13.62 +/- 0.44 0.002% * 0.2771% (0.73 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 71 18.31 +/- 0.45 0.000% * 0.3815% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HN LEU 71 22.42 +/- 0.74 0.000% * 0.2314% (0.61 0.02 0.02) = 0.000% HA SER 48 - HN LEU 71 23.52 +/- 0.32 0.000% * 0.0951% (0.25 0.02 0.02) = 0.000% Distance limit 2.93 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 = 2.75: HA VAL 41 - HN LEU 71 3.73 +/- 0.22 99.847% * 98.6149% (1.00 2.00 2.75) = 99.999% kept HA HIS 122 - HN LEU 71 11.52 +/- 0.53 0.130% * 0.8255% (0.84 0.02 0.02) = 0.001% HA PHE 45 - HN LEU 71 15.15 +/- 0.21 0.024% * 0.5596% (0.57 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.01 A, kept. Peak 435 (8.93, 8.15, 128.27 ppm): 3 chemical-shift based assignments, quality = 0.606, support = 2.32, residual support = 2.55: HN VAL 42 - HN LEU 71 4.41 +/- 0.13 93.061% * 97.7994% (0.61 2.33 2.55) = 99.926% kept HN LEU 73 - HN LEU 71 7.14 +/- 0.11 5.181% * 0.8412% (0.61 0.02 0.02) = 0.048% HN ILE 19 - HN LEU 71 8.63 +/- 0.40 1.759% * 1.3594% (0.98 0.02 0.02) = 0.026% Distance limit 4.52 A violated in 0 structures by 0.02 A, kept. Peak 436 (6.67, 9.36, 127.59 ppm): 3 chemical-shift based assignments, quality = 0.448, support = 5.17, residual support = 81.8: QD PHE 72 - HN PHE 72 2.65 +/- 0.29 99.943% * 98.8282% (0.45 5.17 81.83) = 100.000% kept HD22 ASN 69 - HN PHE 72 10.17 +/- 0.57 0.041% * 0.6197% (0.73 0.02 0.02) = 0.000% QE PHE 45 - HN PHE 72 11.78 +/- 0.16 0.016% * 0.5521% (0.65 0.02 0.02) = 0.000% Distance limit 3.76 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 = 4.83, residual support = 81.8: O HA PHE 72 - HN PHE 72 2.93 +/- 0.00 100.000% *100.0000% (0.53 4.83 81.83) = 100.000% kept Distance limit 4.17 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 = 4.3, residual support = 12.9: O HA LEU 71 - HN PHE 72 2.20 +/- 0.03 99.904% * 99.7228% (1.00 4.30 12.89) = 100.000% kept HA VAL 43 - HN PHE 72 7.29 +/- 0.22 0.077% * 0.1032% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HN PHE 72 9.19 +/- 0.24 0.019% * 0.1740% (0.38 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.451, support = 0.02, residual support = 0.02: HA PHE 45 - HN PHE 72 12.54 +/- 0.19 62.602% * 7.2068% (0.18 0.02 0.02) = 37.894% kept HA THR 23 - HN PHE 72 16.29 +/- 0.38 13.123% * 29.8815% (0.73 0.02 0.02) = 32.936% kept HB THR 23 - HN PHE 72 16.29 +/- 0.51 13.253% * 9.1616% (0.22 0.02 0.02) = 10.198% kept HA LEU 80 - HN PHE 72 17.72 +/- 0.98 8.252% * 14.0368% (0.34 0.02 0.02) = 9.729% kept HA ASP- 78 - HN PHE 72 21.08 +/- 0.18 2.771% * 39.7133% (0.97 0.02 0.02) = 9.243% kept Distance limit 4.39 A violated in 20 structures by 7.20 A, eliminated. Peak unassigned. Peak 440 (7.61, 8.95, 120.59 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 0.859, residual support = 0.859: QE PHE 60 - HN LEU 73 3.27 +/- 0.39 99.666% * 88.5962% (0.49 0.86 0.86) = 99.989% kept HZ2 TRP 87 - HN LEU 73 10.60 +/- 0.68 0.118% * 4.2001% (0.99 0.02 0.02) = 0.006% HN LEU 63 - HN LEU 73 9.89 +/- 0.28 0.161% * 1.7421% (0.41 0.02 0.02) = 0.003% HD21 ASN 28 - HN LEU 73 12.23 +/- 0.52 0.046% * 4.1537% (0.98 0.02 0.15) = 0.002% HN ILE 56 - HN LEU 73 15.91 +/- 0.24 0.009% * 1.3079% (0.31 0.02 0.02) = 0.000% Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 441 (5.57, 8.95, 120.59 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 6.68, residual support = 164.7: O HA LEU 73 - HN LEU 73 2.93 +/- 0.01 100.000% *100.0000% (0.95 6.68 164.70) = 100.000% kept Distance limit 3.82 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 = 5.12, residual support = 32.1: O HA PHE 72 - HN LEU 73 2.26 +/- 0.04 100.000% *100.0000% (0.53 5.12 32.09) = 100.000% kept Distance limit 3.04 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 = 0.526, support = 3.78, residual support = 8.22: HA VAL 43 - HN LEU 73 3.00 +/- 0.26 97.804% * 98.5646% (0.53 3.78 8.22) = 99.986% kept HA LEU 71 - HN LEU 73 6.15 +/- 0.13 1.502% * 0.8289% (0.84 0.02 0.02) = 0.013% HA ALA 20 - HN LEU 73 7.12 +/- 0.24 0.623% * 0.1343% (0.14 0.02 0.02) = 0.001% HA HIS 22 - HN LEU 73 11.07 +/- 0.43 0.046% * 0.1964% (0.20 0.02 0.02) = 0.000% HA ASN 69 - HN LEU 73 12.14 +/- 0.24 0.026% * 0.2759% (0.28 0.02 0.02) = 0.000% Distance limit 4.28 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 = 2.74, residual support = 7.79: T HN CYS 21 - HN LYS+ 74 2.61 +/- 0.28 99.991% * 90.4278% (0.12 2.74 7.79) = 100.000% kept HN ILE 89 - HN LYS+ 74 14.12 +/- 0.22 0.005% * 3.0230% (0.57 0.02 0.02) = 0.000% HN SER 37 - HN LYS+ 74 16.28 +/- 0.43 0.002% * 3.5713% (0.67 0.02 0.02) = 0.000% T HN ILE 119 - HN LYS+ 74 18.13 +/- 0.28 0.001% * 2.1374% (0.40 0.02 0.02) = 0.000% HN LYS+ 38 - HN LYS+ 74 17.23 +/- 0.43 0.001% * 0.8405% (0.16 0.02 0.02) = 0.000% Distance limit 4.15 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 = 0.595, support = 5.01, residual support = 25.6: HN LEU 73 - HN LYS+ 74 4.44 +/- 0.02 36.840% * 69.3634% (0.64 6.32 39.05) = 57.443% kept T HN ILE 19 - HN LYS+ 74 4.06 +/- 0.29 62.334% * 30.3687% (0.54 3.25 7.40) = 42.553% kept HN VAL 42 - HN LYS+ 74 8.39 +/- 0.17 0.815% * 0.2194% (0.64 0.02 0.02) = 0.004% HN LYS+ 106 - HN LYS+ 74 17.18 +/- 0.25 0.011% * 0.0484% (0.14 0.02 0.02) = 0.000% Distance limit 4.35 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 = 5.89, residual support = 39.0: O HA LEU 73 - HN LYS+ 74 2.43 +/- 0.08 100.000% *100.0000% (0.68 5.89 39.05) = 100.000% kept Distance limit 2.99 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 = 5.93, residual support = 174.9: O HA LYS+ 74 - HN LYS+ 74 2.94 +/- 0.00 99.911% * 98.1074% (0.20 5.93 174.89) = 100.000% kept HA VAL 41 - HN LYS+ 74 9.60 +/- 0.23 0.083% * 0.2353% (0.14 0.02 0.02) = 0.000% HA MET 92 - HN LYS+ 74 15.25 +/- 0.54 0.005% * 1.0316% (0.61 0.02 0.02) = 0.000% HA HIS 122 - HN LYS+ 74 18.80 +/- 0.43 0.001% * 0.6257% (0.37 0.02 0.02) = 0.000% Distance limit 4.06 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 = 3.7, residual support = 8.28: HA ALA 20 - HN LYS+ 74 2.88 +/- 0.19 99.897% * 99.7060% (0.68 3.70 8.28) = 100.000% kept HA LEU 71 - HN LYS+ 74 9.19 +/- 0.12 0.103% * 0.2940% (0.37 0.02 0.02) = 0.000% Distance limit 3.70 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 = 5.74, residual support = 27.0: O HA LYS+ 74 - HN VAL 75 2.27 +/- 0.01 99.991% * 99.3035% (0.61 5.74 27.05) = 100.000% kept HA MET 92 - HN VAL 75 10.89 +/- 0.56 0.009% * 0.5694% (1.00 0.02 0.02) = 0.000% HA HIS 122 - HN VAL 75 19.39 +/- 0.40 0.000% * 0.1271% (0.22 0.02 0.02) = 0.000% Distance limit 3.04 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 = 3.73, residual support = 36.2: O HA ASP- 76 - HN ASP- 76 2.90 +/- 0.02 99.999% * 97.6545% (0.22 3.73 36.17) = 100.000% kept HA LEU 67 - HN ASP- 76 21.17 +/- 0.74 0.001% * 2.3455% (1.00 0.02 0.02) = 0.000% Distance limit 3.94 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 2.23 +/- 0.05 99.842% * 97.6608% (0.65 3.42 9.35) = 100.000% kept HA LYS+ 111 - HN VAL 108 6.93 +/- 0.77 0.152% * 0.1747% (0.20 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 108 12.38 +/- 0.98 0.004% * 0.7067% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 108 13.98 +/- 0.46 0.002% * 0.6062% (0.69 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 108 20.26 +/- 0.56 0.000% * 0.8517% (0.97 0.02 0.02) = 0.000% Distance limit 3.01 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 = 5.56, residual support = 29.1: T HN ASP- 78 - HN THR 77 2.79 +/- 0.03 99.053% * 99.7138% (0.98 5.56 29.05) = 99.998% kept HN VAL 75 - HN THR 77 6.07 +/- 0.15 0.946% * 0.2221% (0.61 0.02 0.34) = 0.002% HN LYS+ 112 - HN THR 77 17.54 +/- 0.54 0.002% * 0.0641% (0.18 0.02 0.02) = 0.000% Distance limit 3.61 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 = 5.56, residual support = 29.1: T HN THR 77 - HN ASP- 78 2.79 +/- 0.03 100.000% *100.0000% (1.00 5.56 29.05) = 100.000% kept Distance limit 3.70 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 = 3.76, residual support = 17.0: T HN GLU- 79 - HN ASP- 78 2.44 +/- 0.10 99.977% * 99.5537% (0.99 3.76 16.99) = 100.000% kept HN THR 94 - HN ASP- 78 9.93 +/- 0.38 0.023% * 0.4463% (0.84 0.02 0.02) = 0.000% Distance limit 2.95 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 = 3.76, residual support = 17.0: T HN ASP- 78 - HN GLU- 79 2.44 +/- 0.10 99.915% * 99.4709% (0.56 3.76 16.99) = 100.000% kept HN VAL 75 - HN GLU- 79 7.93 +/- 0.23 0.085% * 0.5291% (0.56 0.02 0.02) = 0.000% Distance limit 3.00 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 = 55.1: O HA GLU- 79 - HN GLU- 79 2.87 +/- 0.07 98.201% * 97.3747% (0.60 4.26 55.14) = 99.995% kept HB THR 77 - HN GLU- 79 5.66 +/- 0.24 1.734% * 0.2795% (0.37 0.02 0.02) = 0.005% HA SER 85 - HN GLU- 79 10.91 +/- 0.37 0.034% * 0.2795% (0.37 0.02 0.02) = 0.000% HA ASP- 44 - HN GLU- 79 11.89 +/- 0.22 0.020% * 0.2425% (0.32 0.02 0.02) = 0.000% HA1 GLY 51 - HN GLU- 79 14.60 +/- 0.55 0.006% * 0.4517% (0.60 0.02 0.02) = 0.000% HA ALA 57 - HN GLU- 79 15.03 +/- 0.32 0.005% * 0.3522% (0.47 0.02 0.02) = 0.000% HA ILE 103 - HN GLU- 79 20.47 +/- 0.42 0.001% * 0.3347% (0.44 0.02 0.02) = 0.000% HA THR 39 - HN GLU- 79 24.98 +/- 0.31 0.000% * 0.4609% (0.61 0.02 0.02) = 0.000% HA MET 11 - HN GLU- 79 30.47 +/- 2.60 0.000% * 0.2243% (0.30 0.02 0.02) = 0.000% Distance limit 3.54 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 = 3.71, residual support = 17.0: O HA ASP- 78 - HN GLU- 79 3.56 +/- 0.06 98.826% * 93.6047% (0.08 3.71 16.99) = 99.953% kept HA PHE 45 - HN GLU- 79 7.48 +/- 0.22 1.168% * 3.6957% (0.60 0.02 0.02) = 0.047% HA VAL 41 - HN GLU- 79 18.39 +/- 0.28 0.005% * 1.9617% (0.32 0.02 0.02) = 0.000% HA HIS 122 - HN GLU- 79 26.96 +/- 0.52 0.001% * 0.7379% (0.12 0.02 0.02) = 0.000% Distance limit 4.64 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 = 11.5: O HA ASP- 76 - HN THR 77 2.26 +/- 0.01 100.000% * 99.2768% (0.53 4.53 11.53) = 100.000% kept HA LEU 67 - HN THR 77 22.69 +/- 0.74 0.000% * 0.7232% (0.87 0.02 0.02) = 0.000% Distance limit 2.97 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 3.00 +/- 0.08 99.356% * 88.9685% (0.57 1.22 2.44) = 99.983% kept HA CYS 50 - HN THR 77 7.43 +/- 0.22 0.444% * 2.5211% (0.98 0.02 0.02) = 0.013% HA TRP 49 - HN THR 77 9.70 +/- 0.31 0.091% * 2.2310% (0.87 0.02 0.02) = 0.002% HA1 GLY 109 - HN THR 77 10.62 +/- 0.80 0.057% * 2.4822% (0.97 0.02 0.02) = 0.002% HA CYS 21 - HN THR 77 11.40 +/- 0.38 0.034% * 1.7667% (0.69 0.02 0.02) = 0.001% HA VAL 108 - HN THR 77 12.97 +/- 0.77 0.016% * 1.1531% (0.45 0.02 0.02) = 0.000% HA LYS+ 102 - HN THR 77 21.90 +/- 0.41 0.001% * 0.8773% (0.34 0.02 0.02) = 0.000% Distance limit 4.39 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 = 0.244, support = 1.2, residual support = 12.0: HA THR 46 - HN THR 77 4.51 +/- 0.14 68.870% * 80.8940% (0.25 1.22 12.24) = 98.007% kept HA GLN 90 - HN THR 77 5.55 +/- 1.22 30.858% * 3.6403% (0.69 0.02 0.02) = 1.976% HA ALA 110 - HN THR 77 12.37 +/- 0.47 0.165% * 3.0004% (0.57 0.02 0.02) = 0.009% HA VAL 42 - HN THR 77 14.67 +/- 0.17 0.057% * 4.5970% (0.87 0.02 0.02) = 0.005% HA PHE 55 - HN THR 77 16.11 +/- 0.37 0.033% * 4.5970% (0.87 0.02 0.02) = 0.003% HA GLN 17 - HN THR 77 18.24 +/- 0.53 0.016% * 1.6357% (0.31 0.02 0.02) = 0.000% HA SER 37 - HN THR 77 26.97 +/- 0.42 0.001% * 1.6357% (0.31 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 4 structures by 0.21 A, kept. Peak 463 (4.29, 9.27, 119.07 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 4.02, residual support = 37.7: O HB THR 77 - HN THR 77 3.49 +/- 0.00 97.842% * 95.9541% (0.76 4.02 37.73) = 99.994% kept HA GLU- 79 - HN THR 77 6.97 +/- 0.19 1.568% * 0.1738% (0.28 0.02 0.02) = 0.003% HA ASP- 44 - HN THR 77 8.88 +/- 0.13 0.362% * 0.5222% (0.84 0.02 0.02) = 0.002% HA SER 85 - HN THR 77 10.75 +/- 0.44 0.119% * 0.4777% (0.76 0.02 0.02) = 0.001% HA ASP- 86 - HN THR 77 14.22 +/- 0.43 0.022% * 0.5006% (0.80 0.02 0.02) = 0.000% HA1 GLY 51 - HN THR 77 11.47 +/- 0.31 0.079% * 0.0965% (0.15 0.02 0.02) = 0.000% HA ILE 103 - HN THR 77 18.77 +/- 0.29 0.004% * 0.4044% (0.65 0.02 0.02) = 0.000% HA GLU- 14 - HN THR 77 22.78 +/- 0.81 0.001% * 0.4539% (0.73 0.02 0.02) = 0.000% HA LEU 104 - HN THR 77 22.05 +/- 0.21 0.002% * 0.2132% (0.34 0.02 0.02) = 0.000% HA ALA 12 - HN THR 77 27.91 +/- 2.10 0.000% * 0.5222% (0.84 0.02 0.02) = 0.000% HA THR 39 - HN THR 77 23.86 +/- 0.20 0.001% * 0.1392% (0.22 0.02 0.02) = 0.000% HA MET 11 - HN THR 77 30.95 +/- 2.33 0.000% * 0.5423% (0.87 0.02 0.02) = 0.000% Distance limit 4.29 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 = 4.72, residual support = 30.6: T HN LEU 80 - HN LYS+ 81 3.25 +/- 0.36 96.456% * 98.4141% (0.65 4.72 30.56) = 99.989% kept HN SER 85 - HN LYS+ 81 5.74 +/- 0.19 3.533% * 0.2892% (0.45 0.02 0.02) = 0.011% HN GLN 32 - HN LYS+ 81 17.75 +/- 0.62 0.004% * 0.5387% (0.84 0.02 0.02) = 0.000% HN CYS 53 - HN LYS+ 81 17.42 +/- 0.52 0.005% * 0.2651% (0.41 0.02 0.02) = 0.000% T HN ALA 34 - HN LYS+ 81 19.97 +/- 0.64 0.002% * 0.4929% (0.76 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 466 (8.64, 7.29, 121.74 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.27, residual support = 13.1: T HN SER 82 - HN LYS+ 81 2.62 +/- 0.12 99.940% * 99.3336% (1.00 4.27 13.08) = 100.000% kept HN GLN 90 - HN LYS+ 81 9.26 +/- 0.77 0.059% * 0.1746% (0.38 0.02 0.02) = 0.000% HN ILE 103 - HN LYS+ 81 20.56 +/- 0.47 0.000% * 0.1036% (0.22 0.02 0.02) = 0.000% HN GLY 16 - HN LYS+ 81 24.08 +/- 0.79 0.000% * 0.2447% (0.53 0.02 0.02) = 0.000% HN SER 117 - HN LYS+ 81 27.08 +/- 0.31 0.000% * 0.1436% (0.31 0.02 0.02) = 0.000% Distance limit 3.37 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 = 5.53, residual support = 30.6: O HA LEU 80 - HN LYS+ 81 2.75 +/- 0.20 98.204% * 98.5829% (0.69 5.53 30.56) = 99.991% kept HA ASP- 78 - HN LYS+ 81 5.81 +/- 0.68 1.240% * 0.4910% (0.95 0.02 0.84) = 0.006% HA THR 23 - HN LYS+ 81 7.08 +/- 0.69 0.481% * 0.5088% (0.98 0.02 0.02) = 0.003% HB THR 23 - HN LYS+ 81 9.56 +/- 0.79 0.074% * 0.2731% (0.53 0.02 0.02) = 0.000% HA ASP- 105 - HN LYS+ 81 22.37 +/- 0.36 0.000% * 0.1443% (0.28 0.02 0.02) = 0.000% Distance limit 3.30 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 = 5.29, residual support = 100.9: O HA LYS+ 81 - HN LYS+ 81 2.80 +/- 0.04 99.992% * 98.8960% (0.99 5.29 100.85) = 100.000% kept HA ASN 28 - HN LYS+ 81 13.74 +/- 0.59 0.008% * 0.0839% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HN LYS+ 81 22.21 +/- 0.52 0.000% * 0.2738% (0.73 0.02 0.02) = 0.000% HA GLU- 36 - HN LYS+ 81 25.98 +/- 0.72 0.000% * 0.3567% (0.95 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 81 22.74 +/- 0.31 0.000% * 0.0746% (0.20 0.02 0.02) = 0.000% HA ALA 124 - HN LYS+ 81 34.65 +/- 0.99 0.000% * 0.3149% (0.84 0.02 0.02) = 0.000% Distance limit 3.36 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 = 3.9, residual support = 33.4: O HA SER 82 - HN SER 82 2.75 +/- 0.02 99.964% * 93.7243% (0.25 3.90 33.37) = 99.999% kept HA GLU- 25 - HN SER 82 10.98 +/- 0.70 0.027% * 1.5431% (0.80 0.02 0.02) = 0.000% HA THR 26 - HN SER 82 13.58 +/- 0.73 0.007% * 0.7232% (0.38 0.02 0.02) = 0.000% HA ILE 19 - HN SER 82 18.50 +/- 0.72 0.001% * 1.8597% (0.97 0.02 0.02) = 0.000% HA CYS 53 - HN SER 82 19.98 +/- 0.50 0.001% * 1.8889% (0.98 0.02 0.02) = 0.000% HA GLU- 114 - HN SER 82 25.98 +/- 0.46 0.000% * 0.2608% (0.14 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.194, support = 0.0196, residual support = 0.0196: HB THR 23 - HN SER 82 9.89 +/- 0.86 99.139% * 32.4951% (0.20 0.02 0.02) = 98.229% kept HA ASP- 105 - HN SER 82 22.14 +/- 0.41 0.861% * 67.5049% (0.41 0.02 0.02) = 1.771% Distance limit 4.28 A violated in 20 structures by 5.61 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 = 20.5: T HN VAL 83 - HN SER 82 2.74 +/- 0.06 99.998% * 99.7424% (1.00 5.62 20.49) = 100.000% kept HN CYS 50 - HN SER 82 16.40 +/- 0.58 0.002% * 0.2576% (0.73 0.02 0.02) = 0.000% Distance limit 3.44 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 = 4.27, residual support = 13.1: HN LYS+ 81 - HN SER 82 2.62 +/- 0.12 99.987% * 99.2976% (1.00 4.27 13.08) = 100.000% kept HE3 TRP 27 - HN SER 82 12.00 +/- 0.78 0.012% * 0.1038% (0.22 0.02 0.02) = 0.000% QD PHE 60 - HN SER 82 16.89 +/- 0.36 0.001% * 0.3732% (0.80 0.02 0.02) = 0.000% QD PHE 55 - HN SER 82 22.89 +/- 0.53 0.000% * 0.0816% (0.18 0.02 0.02) = 0.000% HN LYS+ 66 - HN SER 82 27.00 +/- 0.54 0.000% * 0.1438% (0.31 0.02 0.02) = 0.000% Distance limit 3.55 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 = 7.35, residual support = 41.6: T HN ALA 84 - HN VAL 83 2.53 +/- 0.06 99.998% * 99.1401% (0.75 7.35 41.57) = 100.000% kept HE21 GLN 32 - HN VAL 83 16.83 +/- 1.49 0.001% * 0.2273% (0.63 0.02 0.02) = 0.000% HN LYS+ 111 - HN VAL 83 20.31 +/- 0.47 0.000% * 0.2698% (0.75 0.02 0.02) = 0.000% HN ILE 56 - HN VAL 83 21.50 +/- 0.47 0.000% * 0.1976% (0.55 0.02 0.02) = 0.000% HN LEU 63 - HN VAL 83 22.68 +/- 0.47 0.000% * 0.1651% (0.46 0.02 0.02) = 0.000% Distance limit 3.35 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 = 20.5: T HN SER 82 - HN VAL 83 2.74 +/- 0.06 99.939% * 99.4930% (0.75 5.62 20.49) = 100.000% kept HN GLN 90 - HN VAL 83 9.58 +/- 0.61 0.059% * 0.1328% (0.28 0.02 0.02) = 0.000% HN ILE 103 - HN VAL 83 17.03 +/- 0.47 0.002% * 0.0788% (0.17 0.02 0.02) = 0.000% HN GLY 16 - HN VAL 83 23.07 +/- 0.95 0.000% * 0.1862% (0.40 0.02 0.02) = 0.000% HN SER 117 - HN VAL 83 26.18 +/- 0.34 0.000% * 0.1092% (0.23 0.02 0.02) = 0.000% Distance limit 3.46 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 = 17.3: T HN SER 85 - HN ALA 84 2.81 +/- 0.03 99.963% * 99.3275% (0.99 3.77 17.34) = 100.000% kept HN THR 94 - HN ALA 84 10.78 +/- 0.33 0.032% * 0.1183% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HN ALA 84 15.40 +/- 0.56 0.004% * 0.4611% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HN ALA 84 17.31 +/- 0.58 0.002% * 0.0931% (0.18 0.02 0.02) = 0.000% Distance limit 3.40 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 = 7.35, residual support = 41.6: T HN VAL 83 - HN ALA 84 2.53 +/- 0.06 99.998% * 99.8028% (1.00 7.35 41.57) = 100.000% kept HN CYS 50 - HN ALA 84 15.14 +/- 0.52 0.002% * 0.1972% (0.73 0.02 0.02) = 0.000% Distance limit 3.13 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 = 2.32, residual support = 5.07: HA LYS+ 81 - HN ALA 84 3.24 +/- 0.17 99.927% * 95.7965% (0.80 2.32 5.07) = 100.000% kept HA ASN 28 - HN ALA 84 11.33 +/- 0.49 0.059% * 0.5029% (0.49 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 84 16.57 +/- 2.16 0.007% * 0.1809% (0.18 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 84 22.06 +/- 0.55 0.001% * 0.9971% (0.97 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 84 19.67 +/- 0.30 0.002% * 0.4632% (0.45 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 84 19.14 +/- 0.59 0.002% * 0.3189% (0.31 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 84 23.05 +/- 0.67 0.001% * 0.7097% (0.69 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 84 31.15 +/- 1.08 0.000% * 1.0309% (1.00 0.02 0.02) = 0.000% Distance limit 4.09 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 = 0.387, support = 0.0193, residual support = 0.0193: HA GLU- 25 - HN VAL 83 9.51 +/- 0.56 75.148% * 13.1508% (0.34 0.02 0.02) = 66.982% kept HA THR 26 - HN VAL 83 12.06 +/- 0.64 18.174% * 21.2999% (0.55 0.02 0.02) = 26.236% kept HA ILE 19 - HN VAL 83 17.12 +/- 0.66 2.263% * 20.1488% (0.52 0.02 0.02) = 3.090% kept HA CYS 53 - HN VAL 83 19.59 +/- 0.50 1.070% * 27.0775% (0.70 0.02 0.02) = 1.965% HA1 GLY 101 - HN VAL 83 16.83 +/- 2.24 3.071% * 7.3142% (0.19 0.02 0.02) = 1.522% HA GLU- 114 - HN VAL 83 24.42 +/- 0.49 0.274% * 11.0089% (0.28 0.02 0.02) = 0.205% Distance limit 4.29 A violated in 20 structures by 4.84 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 = 5.17: T HN SER 85 - HN VAL 83 4.06 +/- 0.05 85.237% * 98.0656% (0.58 2.60 5.18) = 99.940% kept HN LEU 80 - HN VAL 83 5.45 +/- 0.16 14.701% * 0.3362% (0.26 0.02 0.02) = 0.059% HN GLN 32 - HN VAL 83 14.67 +/- 0.65 0.040% * 0.9835% (0.75 0.02 0.02) = 0.000% HN ALA 34 - HN VAL 83 17.16 +/- 0.68 0.015% * 0.4419% (0.34 0.02 0.02) = 0.000% T HN CYS 53 - HN VAL 83 19.47 +/- 0.52 0.007% * 0.1726% (0.13 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 480 (8.63, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 3.96, residual support = 5.41: HN SER 82 - HN ALA 84 4.09 +/- 0.09 96.063% * 99.1777% (0.87 3.96 5.41) = 99.984% kept HN GLN 90 - HN ALA 84 7.12 +/- 0.62 3.906% * 0.3969% (0.69 0.02 0.02) = 0.016% HN ILE 103 - HN ALA 84 16.05 +/- 0.42 0.027% * 0.2813% (0.49 0.02 0.02) = 0.000% HN GLY 16 - HN ALA 84 22.43 +/- 0.92 0.004% * 0.1441% (0.25 0.02 0.02) = 0.000% Distance limit 4.48 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 = 13.4: HN ASP- 86 - HN SER 85 2.65 +/- 0.05 99.993% * 97.4555% (0.80 3.33 13.43) = 100.000% kept HN GLN 30 - HN SER 85 15.81 +/- 0.56 0.002% * 0.6337% (0.87 0.02 0.02) = 0.000% HN GLU- 29 - HN SER 85 15.03 +/- 0.48 0.003% * 0.2742% (0.38 0.02 0.02) = 0.000% HN LYS+ 99 - HN SER 85 18.11 +/- 0.48 0.001% * 0.4726% (0.65 0.02 0.02) = 0.000% HE1 HIS 122 - HN SER 85 22.93 +/- 2.53 0.000% * 0.5304% (0.73 0.02 0.02) = 0.000% HN GLU- 14 - HN SER 85 27.73 +/- 1.55 0.000% * 0.6337% (0.87 0.02 0.02) = 0.000% Distance limit 3.36 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 = 17.3: HN ALA 84 - HN SER 85 2.81 +/- 0.03 99.910% * 97.8185% (0.90 3.77 17.34) = 100.000% kept HD21 ASN 28 - HN SER 85 10.35 +/- 0.45 0.041% * 0.1786% (0.31 0.02 0.02) = 0.000% HZ2 TRP 87 - HN SER 85 10.15 +/- 0.22 0.045% * 0.1013% (0.18 0.02 0.02) = 0.000% HN LYS+ 111 - HN SER 85 18.03 +/- 0.50 0.001% * 0.5189% (0.90 0.02 0.02) = 0.000% HN ILE 56 - HN SER 85 20.05 +/- 0.48 0.001% * 0.5671% (0.98 0.02 0.02) = 0.000% HE21 GLN 32 - HN SER 85 19.72 +/- 1.60 0.001% * 0.2816% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HN SER 85 22.67 +/- 0.33 0.000% * 0.5341% (0.92 0.02 0.02) = 0.000% Distance limit 3.34 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 = 5.18: T HN VAL 83 - HN SER 85 4.06 +/- 0.05 99.973% * 99.6372% (0.87 2.60 5.18) = 100.000% kept HN CYS 50 - HN SER 85 16.01 +/- 0.49 0.027% * 0.3628% (0.41 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 484 (4.29, 8.05, 111.48 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 2.99, residual support = 16.1: O HA SER 85 - HN SER 85 2.76 +/- 0.02 97.475% * 95.5110% (0.99 2.99 16.07) = 99.991% kept HA ASP- 86 - HN SER 85 5.17 +/- 0.05 2.269% * 0.2890% (0.45 0.02 13.43) = 0.007% HB THR 77 - HN SER 85 8.34 +/- 0.59 0.150% * 0.6389% (0.99 0.02 0.02) = 0.001% HA GLU- 79 - HN SER 85 8.98 +/- 0.66 0.090% * 0.3910% (0.61 0.02 0.02) = 0.000% HA ASP- 44 - HN SER 85 12.82 +/- 0.35 0.010% * 0.6446% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HN SER 85 15.86 +/- 0.29 0.003% * 0.6098% (0.95 0.02 0.02) = 0.000% HA1 GLY 51 - HN SER 85 19.62 +/- 0.45 0.001% * 0.2650% (0.41 0.02 0.02) = 0.000% HA ALA 57 - HN SER 85 19.12 +/- 0.35 0.001% * 0.1129% (0.18 0.02 0.02) = 0.000% HA THR 39 - HN SER 85 23.78 +/- 0.38 0.000% * 0.3391% (0.53 0.02 0.02) = 0.000% HA GLU- 14 - HN SER 85 27.33 +/- 0.96 0.000% * 0.2419% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN SER 85 34.26 +/- 2.20 0.000% * 0.6432% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN SER 85 31.74 +/- 1.99 0.000% * 0.3138% (0.49 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.551, support = 0.0192, residual support = 0.0192: HA THR 26 - HN SER 85 15.75 +/- 0.54 12.201% * 23.1039% (0.98 0.02 0.02) = 33.162% kept HA ASN 28 - HN SER 85 13.37 +/- 0.48 32.499% * 5.2476% (0.22 0.02 0.02) = 20.063% kept HA GLU- 25 - HN SER 85 13.35 +/- 0.49 32.877% * 4.1279% (0.18 0.02 0.02) = 15.965% kept HA1 GLY 101 - HN SER 85 17.53 +/- 2.05 7.685% * 13.3446% (0.57 0.02 0.02) = 12.064% kept HA CYS 53 - HN SER 85 18.47 +/- 0.52 4.883% * 14.2963% (0.61 0.02 0.02) = 8.212% kept HA ILE 19 - HN SER 85 19.33 +/- 0.52 3.584% * 8.0401% (0.34 0.02 0.02) = 3.390% kept HA GLU- 114 - HN SER 85 22.22 +/- 0.51 1.584% * 17.1158% (0.73 0.02 0.02) = 3.189% kept HA ALA 34 - HN SER 85 21.21 +/- 0.53 2.042% * 8.8463% (0.38 0.02 0.02) = 2.126% HA LEU 115 - HN SER 85 20.37 +/- 0.30 2.645% * 5.8774% (0.25 0.02 0.02) = 1.829% Distance limit 3.85 A violated in 20 structures by 7.32 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 = 13.4: T HN SER 85 - HN ASP- 86 2.65 +/- 0.05 99.988% * 99.2397% (0.99 3.33 13.43) = 100.000% kept HN THR 94 - HN ASP- 86 12.51 +/- 0.34 0.009% * 0.1338% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HN ASP- 86 16.12 +/- 0.54 0.002% * 0.5213% (0.87 0.02 0.02) = 0.000% T HN ALA 34 - HN ASP- 86 18.21 +/- 0.53 0.001% * 0.1052% (0.18 0.02 0.02) = 0.000% Distance limit 3.48 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 2.40 +/- 0.02 99.882% * 98.7385% (0.95 3.69 22.29) = 100.000% kept HE3 TRP 87 - HN ASP- 86 7.40 +/- 0.13 0.118% * 0.1746% (0.31 0.02 22.29) = 0.000% HN GLN 17 - HN ASP- 86 23.87 +/- 0.63 0.000% * 0.5646% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - HN ASP- 86 26.32 +/- 1.26 0.000% * 0.5223% (0.92 0.02 0.02) = 0.000% Distance limit 3.62 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 = 0.842, support = 4.03, residual support = 40.0: O HA ASP- 86 - HN ASP- 86 2.83 +/- 0.01 77.607% * 85.9338% (0.87 4.05 40.95) = 96.468% kept O HA SER 85 - HN ASP- 86 3.55 +/- 0.01 19.796% * 12.3181% (0.15 3.27 13.43) = 3.527% kept HA TRP 87 - HN ASP- 86 5.00 +/- 0.02 2.557% * 0.1359% (0.28 0.02 22.29) = 0.005% HB THR 77 - HN ASP- 86 10.62 +/- 0.57 0.030% * 0.0754% (0.15 0.02 0.02) = 0.000% HA ASP- 44 - HN ASP- 86 13.17 +/- 0.40 0.008% * 0.0967% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ASP- 86 18.34 +/- 0.32 0.001% * 0.4717% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 86 27.42 +/- 1.03 0.000% * 0.4512% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 86 31.68 +/- 1.95 0.000% * 0.4083% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 86 34.03 +/- 2.17 0.000% * 0.1088% (0.22 0.02 0.02) = 0.000% Distance limit 3.43 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 2.40 +/- 0.02 99.994% * 98.4310% (1.00 3.69 22.29) = 100.000% kept HN GLN 30 - HN TRP 87 15.07 +/- 0.37 0.002% * 0.5336% (1.00 0.02 0.02) = 0.000% HN GLU- 29 - HN TRP 87 14.72 +/- 0.25 0.002% * 0.3883% (0.73 0.02 0.02) = 0.000% HN LYS+ 99 - HN TRP 87 14.74 +/- 0.44 0.002% * 0.1651% (0.31 0.02 0.02) = 0.000% HE1 HIS 122 - HN TRP 87 20.26 +/- 2.85 0.000% * 0.2007% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HN TRP 87 27.09 +/- 1.57 0.000% * 0.2814% (0.53 0.02 0.02) = 0.000% Distance limit 3.43 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 = 0.846, support = 3.98, residual support = 62.2: O HA TRP 87 - HN TRP 87 2.93 +/- 0.01 73.110% * 80.4780% (0.90 4.03 65.65) = 92.084% kept O HA ASP- 86 - HN TRP 87 3.47 +/- 0.01 26.887% * 18.8120% (0.25 3.39 22.29) = 7.916% kept HA LEU 104 - HN TRP 87 16.35 +/- 0.27 0.002% * 0.3061% (0.69 0.02 0.02) = 0.000% HA PHE 59 - HN TRP 87 21.11 +/- 0.43 0.001% * 0.1672% (0.38 0.02 0.02) = 0.000% HA GLU- 14 - HN TRP 87 26.82 +/- 1.05 0.000% * 0.1375% (0.31 0.02 0.02) = 0.000% HA ALA 12 - HN TRP 87 31.31 +/- 1.83 0.000% * 0.0992% (0.22 0.02 0.02) = 0.000% Distance limit 3.52 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 = 1.89, residual support = 65.6: O HD1 TRP 87 - HE1 TRP 87 2.64 +/- 0.00 98.656% * 26.1086% (0.28 1.89 65.65) = 96.737% kept HE3 TRP 87 - HE1 TRP 87 5.48 +/- 0.00 1.226% * 70.7434% (0.73 1.96 65.65) = 3.259% kept HN TRP 27 - HE1 TRP 87 8.26 +/- 0.26 0.107% * 0.8929% (0.90 0.02 6.24) = 0.004% HN ALA 91 - HE1 TRP 87 12.79 +/- 0.50 0.008% * 0.9869% (0.99 0.02 0.02) = 0.000% HN ALA 61 - HE1 TRP 87 18.61 +/- 0.63 0.001% * 0.9609% (0.97 0.02 0.02) = 0.000% HN THR 39 - HE1 TRP 87 15.52 +/- 0.48 0.002% * 0.3073% (0.31 0.02 0.02) = 0.000% Distance limit 3.56 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 3.37 +/- 0.57 99.991% * 99.7535% (0.80 2.00 6.24) = 100.000% kept HZ PHE 72 - HE1 TRP 87 16.73 +/- 0.71 0.009% * 0.2465% (0.20 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 493 (4.31, 7.82, 121.71 ppm): 9 chemical-shift based assignments, quality = 0.342, support = 2.66, residual support = 4.34: O HA TRP 87 - HN ALA 88 3.35 +/- 0.05 33.140% * 75.0630% (0.28 2.97 4.90) = 88.459% kept HA ASP- 86 - HN ALA 88 3.76 +/- 0.09 16.630% * 18.6704% (0.87 0.24 0.02) = 11.041% kept HA SER 85 - HN ALA 88 3.13 +/- 0.09 50.171% * 0.2801% (0.15 0.02 0.02) = 0.500% HB THR 77 - HN ALA 88 10.30 +/- 0.47 0.041% * 0.2801% (0.15 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 88 12.08 +/- 0.36 0.015% * 0.3592% (0.20 0.02 0.02) = 0.000% HA LEU 104 - HN ALA 88 16.64 +/- 0.27 0.002% * 1.7517% (0.97 0.02 0.02) = 0.000% HA GLU- 14 - HN ALA 88 28.48 +/- 1.04 0.000% * 1.6755% (0.92 0.02 0.02) = 0.000% HA ALA 12 - HN ALA 88 33.09 +/- 1.78 0.000% * 1.5161% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ALA 88 35.51 +/- 1.99 0.000% * 0.4041% (0.22 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.604, support = 0.857, residual support = 13.0: HA TRP 87 - HN ILE 89 4.28 +/- 0.14 88.602% * 76.3324% (0.61 0.88 13.36) = 97.166% kept HA ASP- 86 - HN ILE 89 6.04 +/- 0.11 11.357% * 17.3608% (0.53 0.23 0.02) = 2.833% kept HA LEU 104 - HN ILE 89 16.43 +/- 0.29 0.028% * 2.7198% (0.95 0.02 0.02) = 0.001% HA PHE 59 - HN ILE 89 19.20 +/- 0.28 0.011% * 0.4436% (0.15 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 89 27.02 +/- 1.00 0.001% * 1.7439% (0.61 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 89 31.86 +/- 1.73 0.001% * 1.3995% (0.49 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.02 A, kept. Peak 495 (7.72, 8.62, 127.39 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 6.75, residual support = 32.5: HN ALA 91 - HN GLN 90 2.43 +/- 0.46 99.942% * 99.1370% (0.92 6.75 32.54) = 100.000% kept HE3 TRP 87 - HN GLN 90 9.44 +/- 0.24 0.052% * 0.3071% (0.97 0.02 0.02) = 0.000% HN ALA 61 - HN GLN 90 16.32 +/- 0.68 0.002% * 0.3071% (0.97 0.02 0.02) = 0.000% HN TRP 27 - HN GLN 90 15.33 +/- 0.98 0.004% * 0.1930% (0.61 0.02 0.02) = 0.000% HN GLN 17 - HN GLN 90 22.12 +/- 0.95 0.000% * 0.0557% (0.18 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 496 (4.48, 8.62, 127.39 ppm): 6 chemical-shift based assignments, quality = 0.378, support = 5.35, residual support = 85.6: O HA GLN 90 - HN GLN 90 2.52 +/- 0.26 95.557% * 37.3842% (0.34 5.48 89.66) = 92.921% kept HA ALA 91 - HN GLN 90 4.58 +/- 0.45 4.410% * 61.7128% (0.87 3.56 32.54) = 7.079% kept HA VAL 107 - HN GLN 90 12.01 +/- 0.67 0.012% * 0.3859% (0.97 0.02 0.02) = 0.000% HA ALA 110 - HN GLN 90 10.96 +/- 0.51 0.018% * 0.1793% (0.45 0.02 0.02) = 0.000% HA TRP 27 - HN GLN 90 14.77 +/- 1.01 0.002% * 0.2587% (0.65 0.02 0.02) = 0.000% HA PHE 55 - HN GLN 90 17.06 +/- 0.53 0.001% * 0.0791% (0.20 0.02 0.02) = 0.000% Distance limit 3.80 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% * 97.3706% (0.92 1.00 89.66) = 100.000% kept T HE22 GLN 32 - HE21 GLN 90 25.78 +/- 2.12 0.000% * 1.7621% (0.83 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 90 27.92 +/- 1.79 0.000% * 0.8673% (0.41 0.02 0.02) = 0.000% Distance limit 2.42 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 99.859% * 94.3291% (0.76 1.00 89.66) = 99.999% kept HD21 ASN 35 - HE22 GLN 32 6.53 +/- 1.64 0.141% * 0.6127% (0.25 0.02 6.93) = 0.001% HD1 TRP 49 - HE22 GLN 90 13.95 +/- 1.59 0.000% * 0.3809% (0.15 0.02 0.02) = 0.000% HD2 HIS 22 - HE22 GLN 90 18.09 +/- 2.71 0.000% * 0.6156% (0.25 0.02 0.02) = 0.000% HD21 ASN 35 - HE22 GLN 90 24.23 +/- 2.43 0.000% * 1.5970% (0.65 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 90 20.10 +/- 0.91 0.000% * 0.5496% (0.22 0.02 0.02) = 0.000% HD2 HIS 22 - HE22 GLN 32 19.42 +/- 1.02 0.000% * 0.2362% (0.10 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 32 25.78 +/- 2.12 0.000% * 0.7238% (0.29 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 90 25.85 +/- 1.84 0.000% * 0.4323% (0.18 0.02 0.02) = 0.000% HN ALA 57 - HE22 GLN 32 29.79 +/- 0.78 0.000% * 0.2109% (0.09 0.02 0.02) = 0.000% HD1 TRP 49 - HE22 GLN 32 31.28 +/- 1.12 0.000% * 0.1461% (0.06 0.02 0.02) = 0.000% HE21 GLN 116 - HE22 GLN 32 34.07 +/- 1.04 0.000% * 0.1659% (0.07 0.02 0.02) = 0.000% Distance limit 2.49 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 = 32.5: T HN GLN 90 - HN ALA 91 2.43 +/- 0.46 99.605% * 99.3521% (0.95 6.75 32.54) = 99.999% kept HN GLY 109 - HN ALA 91 6.91 +/- 0.81 0.342% * 0.1637% (0.53 0.02 0.02) = 0.001% HN SER 82 - HN ALA 91 11.47 +/- 0.60 0.015% * 0.0693% (0.22 0.02 0.02) = 0.000% HN ILE 103 - HN ALA 91 18.20 +/- 0.67 0.001% * 0.3112% (1.00 0.02 0.02) = 0.000% HN SER 82 - HN TRP 27 10.42 +/- 0.75 0.032% * 0.0086% (0.03 0.02 0.02) = 0.000% T HN GLN 90 - HN TRP 27 15.33 +/- 0.98 0.003% * 0.0364% (0.12 0.02 0.02) = 0.000% HN ILE 103 - HN TRP 27 17.57 +/- 0.51 0.001% * 0.0385% (0.12 0.02 0.02) = 0.000% HN GLY 109 - HN TRP 27 20.25 +/- 0.47 0.000% * 0.0202% (0.07 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 500 (5.58, 7.72, 122.85 ppm): 2 chemical-shift based assignments, quality = 0.185, support = 0.02, residual support = 11.6: HA LEU 73 - HN TRP 27 9.39 +/- 0.41 97.257% * 10.9973% (0.08 0.02 14.27) = 81.417% kept HA LEU 73 - HN ALA 91 17.11 +/- 0.45 2.743% * 89.0027% (0.65 0.02 0.02) = 18.583% kept Distance limit 4.38 A violated in 20 structures by 4.96 A, eliminated. Peak unassigned. Peak 501 (4.49, 7.72, 122.85 ppm): 10 chemical-shift based assignments, quality = 0.787, support = 3.02, residual support = 32.6: O HA ALA 91 - HN ALA 91 2.92 +/- 0.02 42.152% * 79.8655% (1.00 2.45 12.42) = 76.023% kept O HA TRP 27 - HN TRP 27 2.77 +/- 0.02 57.811% * 18.3658% (0.12 4.82 96.70) = 23.977% kept HA VAL 107 - HN ALA 91 12.27 +/- 0.83 0.009% * 0.6169% (0.95 0.02 0.02) = 0.000% HA ALA 110 - HN ALA 91 10.76 +/- 0.64 0.019% * 0.1142% (0.18 0.02 0.02) = 0.000% HA PRO 52 - HN ALA 91 12.45 +/- 0.53 0.007% * 0.2224% (0.34 0.02 0.02) = 0.000% HA TRP 27 - HN ALA 91 17.08 +/- 0.61 0.001% * 0.6169% (0.95 0.02 0.02) = 0.000% HA ALA 91 - HN TRP 27 18.75 +/- 0.85 0.001% * 0.0804% (0.12 0.02 0.02) = 0.000% HA VAL 107 - HN TRP 27 21.40 +/- 0.44 0.000% * 0.0762% (0.12 0.02 0.02) = 0.000% HA ALA 110 - HN TRP 27 21.94 +/- 0.51 0.000% * 0.0141% (0.02 0.02 0.02) = 0.000% HA PRO 52 - HN TRP 27 24.54 +/- 0.45 0.000% * 0.0275% (0.04 0.02 0.02) = 0.000% Distance limit 3.44 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 = 61.8: O HA MET 92 - HN MET 92 2.20 +/- 0.10 99.978% * 96.2389% (0.25 4.21 61.82) = 100.000% kept HA PHE 45 - HN MET 92 9.07 +/- 0.25 0.022% * 0.4575% (0.25 0.02 0.02) = 0.000% HA VAL 41 - HN MET 92 20.72 +/- 0.20 0.000% * 1.4690% (0.80 0.02 0.02) = 0.000% HA HIS 122 - HN MET 92 24.62 +/- 0.46 0.000% * 1.8346% (1.00 0.02 0.02) = 0.000% Distance limit 4.06 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 2.27 +/- 0.10 99.942% * 97.8878% (0.80 2.89 8.96) = 100.000% kept HA PRO 52 - HN MET 92 8.39 +/- 0.60 0.049% * 0.5811% (0.69 0.02 0.02) = 0.000% HA VAL 107 - HN MET 92 13.31 +/- 0.53 0.003% * 0.5473% (0.65 0.02 0.02) = 0.000% HA LYS+ 111 - HN MET 92 11.80 +/- 0.57 0.005% * 0.1674% (0.20 0.02 0.02) = 0.000% HA TRP 27 - HN MET 92 18.92 +/- 0.50 0.000% * 0.8164% (0.97 0.02 0.02) = 0.000% Distance limit 3.09 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 = 27.2: T HN PHE 45 - HN THR 94 2.87 +/- 0.12 98.680% * 99.3645% (0.95 3.30 27.17) = 99.991% kept HN ALA 110 - HN THR 94 6.31 +/- 0.71 1.320% * 0.6355% (1.00 0.02 0.02) = 0.009% Distance limit 4.20 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 8.90 +/- 0.29 100.000% *100.0000% (0.14 0.02 0.02) = 100.000% kept Distance limit 4.31 A violated in 20 structures by 4.60 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 = 15.3: O HA PRO 93 - HN THR 94 2.16 +/- 0.01 99.958% * 99.5675% (0.22 4.09 15.34) = 100.000% kept HA ASP- 76 - HN THR 94 7.94 +/- 0.39 0.042% * 0.4325% (0.20 0.02 0.02) = 0.000% Distance limit 3.25 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 = 0.96, support = 0.02, residual support = 0.02: HA MET 92 - HN THR 94 6.03 +/- 0.11 85.042% * 54.6147% (1.00 0.02 0.02) = 90.384% kept HA LYS+ 74 - HN THR 94 8.08 +/- 0.24 14.842% * 33.1992% (0.61 0.02 0.02) = 9.589% kept HA HIS 122 - HN THR 94 18.15 +/- 0.48 0.116% * 12.1862% (0.22 0.02 0.02) = 0.027% Distance limit 3.73 A violated in 20 structures by 2.14 A, eliminated. Peak unassigned. Peak 509 (9.56, 9.87, 125.46 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 2.1, residual support = 36.5: HN VAL 107 - HN PHE 95 3.21 +/- 0.29 99.988% * 99.0985% (0.97 2.10 36.50) = 100.000% kept HN GLY 51 - HN PHE 95 14.69 +/- 0.20 0.012% * 0.9015% (0.92 0.02 0.02) = 0.000% Distance limit 3.93 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 3.07 +/- 0.31 99.810% * 99.3368% (0.87 3.86 73.46) = 100.000% kept HN ALA 47 - HN PHE 95 11.30 +/- 0.20 0.045% * 0.5151% (0.87 0.02 0.02) = 0.000% QE PHE 72 - HN PHE 95 9.65 +/- 0.95 0.145% * 0.1481% (0.25 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 511 (5.96, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.32, residual support = 73.5: O HA PHE 95 - HN PHE 95 2.93 +/- 0.00 100.000% *100.0000% (1.00 4.32 73.46) = 100.000% kept Distance limit 4.25 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 = 13.8: O HA THR 94 - HN PHE 95 2.22 +/- 0.05 99.969% * 99.0684% (0.65 3.16 13.84) = 100.000% kept HA LYS+ 74 - HN PHE 95 9.97 +/- 0.19 0.013% * 0.7400% (0.76 0.02 0.02) = 0.000% HA MET 92 - HN PHE 95 9.35 +/- 0.13 0.018% * 0.1916% (0.20 0.02 0.02) = 0.000% Distance limit 3.28 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 2.19 +/- 0.00 100.000% *100.0000% (0.95 4.00 11.99) = 100.000% kept Distance limit 3.10 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 2.92 +/- 0.00 99.731% * 99.9026% (0.94 4.09 115.52) = 100.000% kept HA PHE 72 - HN MET 96 7.83 +/- 0.18 0.269% * 0.0974% (0.19 0.02 0.02) = 0.000% Distance limit 3.88 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 = 4.68, residual support = 60.9: T HN ASP- 105 - HN PHE 97 3.08 +/- 0.08 99.972% * 99.9153% (1.00 4.68 60.90) = 100.000% kept HN ALA 88 - HN PHE 97 12.05 +/- 0.26 0.028% * 0.0847% (0.20 0.02 0.02) = 0.000% Distance limit 4.21 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 = 4.09, residual support = 62.6: QD PHE 97 - HN PHE 97 2.96 +/- 0.23 98.548% * 98.9913% (0.80 4.09 62.57) = 99.992% kept HZ3 TRP 87 - HN PHE 97 6.11 +/- 0.44 1.451% * 0.5245% (0.87 0.02 0.02) = 0.008% HE3 TRP 49 - HN PHE 97 23.21 +/- 0.44 0.000% * 0.4842% (0.80 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 517 (5.62, 8.40, 123.79 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.4, residual support = 12.9: HA LYS+ 106 - HN PHE 97 3.01 +/- 0.14 100.000% *100.0000% (0.98 3.40 12.89) = 100.000% kept Distance limit 4.28 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 = 45.5: O HA MET 96 - HN PHE 97 2.25 +/- 0.03 99.983% * 99.9343% (0.99 6.07 45.50) = 100.000% kept HA PHE 72 - HN PHE 97 9.55 +/- 0.23 0.017% * 0.0657% (0.20 0.02 0.02) = 0.000% Distance limit 3.05 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 = 5.37, residual support = 29.9: T HN VAL 41 - HN LEU 98 3.02 +/- 0.20 100.000% *100.0000% (0.69 5.37 29.91) = 100.000% kept Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 520 (5.50, 9.69, 125.68 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.21, residual support = 80.7: O HA LEU 98 - HN LEU 98 2.93 +/- 0.01 100.000% *100.0000% (0.80 5.21 80.70) = 100.000% kept Distance limit 4.14 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 = 3.5, residual support = 11.1: O HA PHE 97 - HN LEU 98 2.20 +/- 0.01 100.000% *100.0000% (0.98 3.50 11.10) = 100.000% kept Distance limit 3.10 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 = 0.473, support = 1.56, residual support = 3.53: HA VAL 42 - HN LEU 98 3.36 +/- 0.20 89.656% * 19.2111% (0.45 0.90 0.61) = 68.792% kept HA LEU 40 - HN LEU 98 4.90 +/- 0.19 10.286% * 75.9591% (0.53 3.03 9.97) = 31.206% kept HA SER 37 - HN LEU 98 13.72 +/- 0.25 0.020% * 0.9211% (0.97 0.02 0.02) = 0.001% HA GLN 17 - HN LEU 98 14.87 +/- 0.61 0.012% * 0.9211% (0.97 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 98 15.36 +/- 1.11 0.011% * 0.6930% (0.73 0.02 0.02) = 0.000% HA THR 46 - HN LEU 98 15.95 +/- 0.25 0.008% * 0.9460% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 98 17.23 +/- 0.25 0.005% * 0.6556% (0.69 0.02 0.02) = 0.000% HA SER 13 - HN LEU 98 21.28 +/- 1.67 0.002% * 0.6930% (0.73 0.02 0.02) = 0.000% Distance limit 4.38 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 = 0.946, support = 0.592, residual support = 1.18: HN LYS+ 102 - HN LYS+ 99 2.57 +/- 0.67 98.019% * 93.5238% (0.95 0.59 1.18) = 99.986% kept HN ASP- 105 - HN LYS+ 99 6.01 +/- 0.16 1.601% * 0.5846% (0.18 0.02 0.02) = 0.010% HN THR 39 - HN LYS+ 99 8.72 +/- 0.38 0.161% * 1.2527% (0.38 0.02 0.02) = 0.002% HN GLU- 36 - HN LYS+ 99 11.21 +/- 0.49 0.032% * 2.6728% (0.80 0.02 0.02) = 0.001% HN GLU- 36 - HN GLN 30 9.35 +/- 0.11 0.103% * 0.1756% (0.05 0.02 0.02) = 0.000% HD1 TRP 87 - HN LYS+ 99 13.06 +/- 0.48 0.013% * 1.3722% (0.41 0.02 0.02) = 0.000% HN THR 39 - HN GLN 30 11.26 +/- 0.33 0.035% * 0.0823% (0.02 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLN 30 11.81 +/- 0.40 0.028% * 0.0902% (0.03 0.02 0.02) = 0.000% HN LYS+ 102 - HN GLN 30 14.50 +/- 1.30 0.004% * 0.2074% (0.06 0.02 0.02) = 0.000% HN ASP- 105 - HN GLN 30 16.95 +/- 0.36 0.003% * 0.0384% (0.01 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 1 structures by 0.05 A, kept. Peak 524 (5.51, 8.33, 118.17 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 3.84, residual support = 15.0: O HA LEU 98 - HN LYS+ 99 2.34 +/- 0.06 99.997% * 99.9658% (0.99 3.84 15.03) = 100.000% kept HA LEU 98 - HN GLN 30 13.72 +/- 0.41 0.003% * 0.0342% (0.07 0.02 0.02) = 0.000% Distance limit 2.92 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 = 4.89, residual support = 167.8: O HA LYS+ 99 - HN LYS+ 99 2.88 +/- 0.02 99.619% * 98.1041% (0.80 4.89 167.85) = 99.999% kept HA ASN 35 - HN LYS+ 99 7.76 +/- 0.53 0.288% * 0.3244% (0.65 0.02 0.02) = 0.001% HA TRP 87 - HN LYS+ 99 12.35 +/- 0.41 0.016% * 0.0774% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 30 10.27 +/- 0.16 0.049% * 0.0213% (0.04 0.02 0.02) = 0.000% HA LEU 123 - HN LYS+ 99 17.26 +/- 1.23 0.002% * 0.2441% (0.49 0.02 0.02) = 0.000% HA PHE 59 - HN LYS+ 99 18.43 +/- 0.42 0.001% * 0.3041% (0.61 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLN 30 12.34 +/- 0.53 0.017% * 0.0264% (0.05 0.02 0.02) = 0.000% HA ASP- 113 - HN LYS+ 99 22.02 +/- 0.48 0.001% * 0.5003% (1.00 0.02 0.02) = 0.000% HA ILE 56 - HN LYS+ 99 21.55 +/- 0.18 0.001% * 0.3041% (0.61 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 30 15.12 +/- 0.29 0.005% * 0.0051% (0.01 0.02 0.02) = 0.000% HA PHE 59 - HN GLN 30 21.96 +/- 0.46 0.001% * 0.0200% (0.04 0.02 0.02) = 0.000% HA ILE 56 - HN GLN 30 23.65 +/- 0.41 0.000% * 0.0200% (0.04 0.02 0.02) = 0.000% HA LEU 123 - HN GLN 30 25.08 +/- 1.06 0.000% * 0.0160% (0.03 0.02 0.02) = 0.000% HA ASP- 113 - HN GLN 30 29.52 +/- 0.46 0.000% * 0.0329% (0.07 0.02 0.02) = 0.000% Distance limit 3.56 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 = 14.7: T HN GLY 101 - HN GLU- 100 2.94 +/- 0.47 98.045% * 99.9250% (1.00 3.61 14.69) = 99.999% kept HN LEU 40 - HN GLU- 100 6.29 +/- 0.50 1.955% * 0.0750% (0.14 0.02 0.02) = 0.001% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 527 (4.37, 10.11, 128.03 ppm): 7 chemical-shift based assignments, quality = 0.991, support = 6.72, residual support = 39.7: O HA LYS+ 99 - HN GLU- 100 2.19 +/- 0.02 94.890% * 98.8062% (0.99 6.72 39.66) = 99.988% kept HA ASN 35 - HN GLU- 100 4.05 +/- 0.62 3.620% * 0.2738% (0.92 0.02 0.02) = 0.011% HA LEU 40 - HN GLU- 100 4.53 +/- 0.41 1.490% * 0.0587% (0.20 0.02 0.02) = 0.001% HA LEU 123 - HN GLU- 100 18.38 +/- 1.31 0.000% * 0.2375% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 100 23.90 +/- 0.22 0.000% * 0.2660% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLU- 100 20.33 +/- 0.41 0.000% * 0.0916% (0.31 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 100 25.31 +/- 0.46 0.000% * 0.2660% (0.90 0.02 0.02) = 0.000% Distance limit 3.20 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 2.52 +/- 0.57 99.673% * 98.8241% (0.95 3.13 12.53) = 99.999% kept HN GLU- 36 - HN GLY 101 8.96 +/- 0.68 0.078% * 0.5343% (0.80 0.02 0.02) = 0.000% HN THR 39 - HN GLY 101 7.94 +/- 0.66 0.156% * 0.2504% (0.38 0.02 0.02) = 0.000% HN ASP- 105 - HN GLY 101 9.07 +/- 0.22 0.085% * 0.1169% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLY 101 13.27 +/- 0.68 0.008% * 0.2743% (0.41 0.02 0.02) = 0.000% Distance limit 4.12 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 = 0.592, residual support = 1.18: HN LYS+ 99 - HN LYS+ 102 2.57 +/- 0.67 99.920% * 92.4154% (0.98 0.59 1.18) = 99.999% kept HE1 HIS 122 - HN LYS+ 102 14.14 +/- 3.72 0.027% * 3.0111% (0.95 0.02 0.02) = 0.001% HN ASN 35 - HN LYS+ 102 9.67 +/- 1.17 0.045% * 0.4911% (0.15 0.02 0.02) = 0.000% HN GLN 30 - HN LYS+ 102 14.50 +/- 1.30 0.005% * 0.7937% (0.25 0.02 0.02) = 0.000% HN ASP- 86 - HN LYS+ 102 16.59 +/- 0.92 0.002% * 0.6299% (0.20 0.02 0.02) = 0.000% HN GLU- 14 - HN LYS+ 102 23.50 +/- 1.68 0.000% * 2.6588% (0.84 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.02 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 2.52 +/- 0.57 99.953% * 99.9134% (1.00 3.13 12.53) = 100.000% kept HN LEU 40 - HN LYS+ 102 9.66 +/- 0.68 0.047% * 0.0866% (0.14 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 532 (10.10, 8.85, 104.25 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.61, residual support = 14.7: T HN GLU- 100 - HN GLY 101 2.94 +/- 0.47 100.000% *100.0000% (0.80 3.61 14.69) = 100.000% kept Distance limit 4.11 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 3.67 +/- 0.58 87.076% * 94.6250% (0.99 1.43 1.43) = 99.844% kept HA ASN 35 - HN GLY 101 5.45 +/- 0.65 9.760% * 1.2330% (0.92 0.02 0.02) = 0.146% HA LEU 40 - HN GLY 101 6.48 +/- 0.64 3.153% * 0.2643% (0.20 0.02 0.02) = 0.010% HA LEU 123 - HN GLY 101 19.89 +/- 1.12 0.005% * 1.0696% (0.80 0.02 0.02) = 0.000% HA ILE 56 - HN GLY 101 24.07 +/- 0.59 0.001% * 1.1979% (0.90 0.02 0.02) = 0.000% HA ASP- 113 - HN GLY 101 25.09 +/- 0.42 0.001% * 1.1979% (0.90 0.02 0.02) = 0.000% HA PHE 59 - HN GLY 101 21.08 +/- 0.61 0.003% * 0.4123% (0.31 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.01 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 2.43 +/- 0.18 99.910% * 96.7496% (1.00 2.86 15.44) = 99.999% kept HA ALA 34 - HN GLY 101 8.23 +/- 0.77 0.072% * 0.6546% (0.97 0.02 0.02) = 0.000% HA ASN 28 - HN GLY 101 10.61 +/- 0.96 0.016% * 0.5666% (0.84 0.02 0.02) = 0.000% HA THR 26 - HN GLY 101 16.31 +/- 0.98 0.001% * 0.4388% (0.65 0.02 0.02) = 0.000% HA LEU 115 - HN GLY 101 18.95 +/- 0.37 0.000% * 0.5884% (0.87 0.02 0.02) = 0.000% HA GLU- 114 - HN GLY 101 20.78 +/- 0.49 0.000% * 0.6417% (0.95 0.02 0.02) = 0.000% HA ALA 124 - HN GLY 101 20.63 +/- 1.56 0.000% * 0.1510% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HN GLY 101 29.64 +/- 0.71 0.000% * 0.2094% (0.31 0.02 0.02) = 0.000% Distance limit 3.78 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 = 6.67, residual support = 37.4: HN LEU 104 - HN ILE 103 4.39 +/- 0.07 99.963% * 99.3995% (0.49 6.67 37.37) = 100.000% kept HN PHE 72 - HN ILE 103 16.42 +/- 0.26 0.037% * 0.6005% (0.98 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.02 A, kept. Peak 536 (4.60, 8.62, 122.05 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.98, residual support = 22.5: O HA LYS+ 102 - HN ILE 103 2.24 +/- 0.09 99.999% * 99.2665% (0.97 5.98 22.54) = 100.000% kept HA1 GLY 109 - HN ILE 103 17.70 +/- 0.94 0.000% * 0.1174% (0.34 0.02 0.02) = 0.000% HA CYS 21 - HN ILE 103 20.21 +/- 0.34 0.000% * 0.2363% (0.69 0.02 0.02) = 0.000% HA ALA 20 - HN ILE 103 20.65 +/- 0.31 0.000% * 0.1062% (0.31 0.02 0.02) = 0.000% HA CYS 50 - HN ILE 103 24.97 +/- 0.32 0.000% * 0.1062% (0.31 0.02 0.02) = 0.000% HA TRP 49 - HN ILE 103 29.37 +/- 0.29 0.000% * 0.1675% (0.49 0.02 0.02) = 0.000% Distance limit 3.11 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 = 138.0: O HA ILE 103 - HN ILE 103 2.78 +/- 0.06 99.973% * 98.0038% (0.98 7.01 137.99) = 100.000% kept HA THR 39 - HN ILE 103 13.38 +/- 0.52 0.008% * 0.2384% (0.84 0.02 0.02) = 0.000% HA ASP- 44 - HN ILE 103 14.34 +/- 0.32 0.005% * 0.2476% (0.87 0.02 0.02) = 0.000% HA SER 85 - HN ILE 103 16.06 +/- 0.28 0.003% * 0.2635% (0.92 0.02 0.02) = 0.000% HA ASP- 86 - HN ILE 103 13.32 +/- 0.38 0.008% * 0.0565% (0.20 0.02 0.02) = 0.000% HB THR 77 - HN ILE 103 20.80 +/- 0.45 0.001% * 0.2635% (0.92 0.02 0.02) = 0.000% HA GLU- 79 - HN ILE 103 22.84 +/- 0.49 0.000% * 0.2560% (0.90 0.02 0.02) = 0.000% HA ALA 57 - HN ILE 103 21.50 +/- 0.26 0.000% * 0.1174% (0.41 0.02 0.02) = 0.000% HA1 GLY 51 - HN ILE 103 28.46 +/- 0.31 0.000% * 0.2073% (0.73 0.02 0.02) = 0.000% HA MET 11 - HN ILE 103 31.90 +/- 2.04 0.000% * 0.2384% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - HN ILE 103 26.24 +/- 1.32 0.000% * 0.0440% (0.15 0.02 0.02) = 0.000% HA ALA 12 - HN ILE 103 30.24 +/- 1.35 0.000% * 0.0636% (0.22 0.02 0.02) = 0.000% Distance limit 4.02 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 = 7.32, residual support = 35.6: T HN ASP- 105 - HN LEU 104 2.54 +/- 0.20 99.997% * 99.9458% (1.00 7.32 35.59) = 100.000% kept HN ALA 88 - HN LEU 104 14.56 +/- 0.29 0.003% * 0.0542% (0.20 0.02 0.02) = 0.000% Distance limit 3.33 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 = 3.1, residual support = 6.98: HA LEU 98 - HN LEU 104 2.05 +/- 0.14 100.000% *100.0000% (0.80 3.10 6.98) = 100.000% kept Distance limit 3.86 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 = 6.94, residual support = 37.4: O HA ILE 103 - HN LEU 104 2.20 +/- 0.01 99.987% * 97.9102% (0.95 6.94 37.37) = 100.000% kept HA THR 39 - HN LEU 104 10.70 +/- 0.47 0.008% * 0.1569% (0.53 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 104 12.02 +/- 0.17 0.004% * 0.2981% (1.00 0.02 0.02) = 0.000% HA SER 85 - HN LEU 104 17.46 +/- 0.29 0.000% * 0.2955% (0.99 0.02 0.02) = 0.000% HA ASP- 86 - HN LEU 104 15.66 +/- 0.37 0.001% * 0.1337% (0.45 0.02 0.02) = 0.000% HB THR 77 - HN LEU 104 20.37 +/- 0.42 0.000% * 0.2955% (0.99 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 104 18.42 +/- 0.25 0.000% * 0.0522% (0.18 0.02 0.02) = 0.000% HA GLU- 79 - HN LEU 104 22.78 +/- 0.32 0.000% * 0.1808% (0.61 0.02 0.02) = 0.000% HA GLU- 14 - HN LEU 104 23.36 +/- 1.26 0.000% * 0.1119% (0.38 0.02 0.02) = 0.000% HA MET 11 - HN LEU 104 29.42 +/- 2.05 0.000% * 0.2975% (1.00 0.02 0.02) = 0.000% HA ALA 12 - HN LEU 104 27.64 +/- 1.30 0.000% * 0.1451% (0.49 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 104 26.67 +/- 0.28 0.000% * 0.1226% (0.41 0.02 0.02) = 0.000% Distance limit 2.98 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 = 4.68, residual support = 60.9: T HN PHE 97 - HN ASP- 105 3.08 +/- 0.08 99.967% * 98.9922% (0.73 4.68 60.90) = 100.000% kept HN LEU 115 - HN ASP- 105 12.44 +/- 0.37 0.023% * 0.4230% (0.73 0.02 0.02) = 0.000% HN ASN 35 - HN ASP- 105 14.49 +/- 0.32 0.009% * 0.1619% (0.28 0.02 0.02) = 0.000% HN ALA 12 - HN ASP- 105 28.93 +/- 1.52 0.000% * 0.4230% (0.73 0.02 0.02) = 0.000% Distance limit 3.90 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 = 7.32, residual support = 35.6: T HN LEU 104 - HN ASP- 105 2.54 +/- 0.20 99.995% * 99.9514% (0.87 7.32 35.59) = 100.000% kept HN PHE 72 - HN ASP- 105 13.58 +/- 0.29 0.005% * 0.0486% (0.15 0.02 0.02) = 0.000% Distance limit 3.29 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 = 5.15, residual support = 130.0: O HA LYS+ 106 - HN LYS+ 106 2.89 +/- 0.02 100.000% *100.0000% (0.95 5.15 130.04) = 100.000% kept Distance limit 3.81 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 = 3.51, residual support = 20.4: O HA ASP- 105 - HN LYS+ 106 2.50 +/- 0.02 99.999% * 98.2658% (0.92 3.51 20.40) = 100.000% kept HA LEU 80 - HN LYS+ 106 20.81 +/- 0.69 0.000% * 0.5738% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN LYS+ 106 24.42 +/- 0.55 0.000% * 0.6052% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN LYS+ 106 23.01 +/- 0.52 0.000% * 0.3679% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN LYS+ 106 22.21 +/- 0.40 0.000% * 0.1872% (0.31 0.02 0.02) = 0.000% Distance limit 3.30 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 = 4.47, residual support = 39.8: O HA ASP- 105 - HN ASP- 105 2.84 +/- 0.01 99.998% * 98.6343% (0.92 4.47 39.79) = 100.000% kept HA LEU 80 - HN ASP- 105 20.02 +/- 0.79 0.001% * 0.4519% (0.95 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 105 22.54 +/- 0.61 0.000% * 0.4767% (1.00 0.02 0.02) = 0.000% HA THR 23 - HN ASP- 105 21.51 +/- 0.45 0.001% * 0.2897% (0.61 0.02 0.02) = 0.000% HA ASP- 78 - HN ASP- 105 22.82 +/- 0.33 0.000% * 0.1474% (0.31 0.02 0.02) = 0.000% Distance limit 4.16 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 = 0.469, support = 4.96, residual support = 23.0: O HA LEU 104 - HN ASP- 105 3.60 +/- 0.02 54.993% * 51.7405% (0.34 6.39 35.59) = 58.329% kept HA ILE 103 - HN ASP- 105 3.73 +/- 0.19 44.878% * 45.2947% (0.65 2.95 5.31) = 41.670% kept HA ASP- 44 - HN ASP- 105 10.81 +/- 0.20 0.076% * 0.3963% (0.84 0.02 0.02) = 0.001% HA THR 39 - HN ASP- 105 12.24 +/- 0.38 0.036% * 0.1056% (0.22 0.02 0.02) = 0.000% HA ASP- 86 - HN ASP- 105 15.87 +/- 0.40 0.008% * 0.3799% (0.80 0.02 0.02) = 0.000% HA SER 85 - HN ASP- 105 17.06 +/- 0.30 0.005% * 0.3626% (0.76 0.02 0.02) = 0.000% HB THR 77 - HN ASP- 105 19.34 +/- 0.34 0.002% * 0.3626% (0.76 0.02 0.02) = 0.000% HA GLU- 14 - HN ASP- 105 23.82 +/- 1.12 0.001% * 0.3446% (0.73 0.02 0.02) = 0.000% HA GLU- 79 - HN ASP- 105 22.53 +/- 0.33 0.001% * 0.1319% (0.28 0.02 0.02) = 0.000% HA ALA 12 - HN ASP- 105 28.43 +/- 1.24 0.000% * 0.3963% (0.84 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 105 30.40 +/- 1.96 0.000% * 0.4116% (0.87 0.02 0.02) = 0.000% HA1 GLY 51 - HN ASP- 105 24.87 +/- 0.26 0.001% * 0.0732% (0.15 0.02 0.02) = 0.000% Distance limit 3.71 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 = 2.48: QD PHE 97 - HN VAL 107 4.16 +/- 0.22 98.966% * 98.5222% (0.87 1.50 2.49) = 99.987% kept HZ3 TRP 87 - HN VAL 107 9.04 +/- 0.45 1.025% * 1.2126% (0.80 0.02 0.02) = 0.013% HE3 TRP 49 - HN VAL 107 19.76 +/- 0.38 0.009% * 0.2652% (0.18 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 548 (5.62, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.24, residual support = 19.8: O HA LYS+ 106 - HN VAL 107 2.21 +/- 0.02 100.000% *100.0000% (0.98 4.24 19.84) = 100.000% kept Distance limit 3.11 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 = 53.5: O HA VAL 107 - HN VAL 107 2.94 +/- 0.00 99.785% * 98.5974% (0.95 3.66 53.48) = 100.000% kept HA ALA 110 - HN VAL 107 8.37 +/- 0.35 0.194% * 0.0999% (0.18 0.02 0.02) = 0.000% HA ALA 91 - HN VAL 107 13.17 +/- 0.51 0.013% * 0.5689% (1.00 0.02 0.02) = 0.000% HA TRP 27 - HN VAL 107 16.54 +/- 0.37 0.003% * 0.5394% (0.95 0.02 0.02) = 0.000% HA PRO 52 - HN VAL 107 15.52 +/- 0.35 0.005% * 0.1945% (0.34 0.02 0.02) = 0.000% Distance limit 4.04 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 = 60.9: QD PHE 97 - HN ASP- 105 3.98 +/- 0.13 97.456% * 99.6155% (0.87 5.83 60.90) = 99.992% kept HZ3 TRP 87 - HN ASP- 105 7.41 +/- 0.36 2.543% * 0.3155% (0.80 0.02 0.02) = 0.008% HE3 TRP 49 - HN ASP- 105 26.00 +/- 0.40 0.001% * 0.0690% (0.18 0.02 0.02) = 0.000% Distance limit 4.57 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 = 0.259, support = 0.02, residual support = 0.02: HA THR 94 - HN GLY 109 3.55 +/- 0.38 97.892% * 19.2756% (0.26 0.02 0.02) = 97.190% kept HA MET 92 - HN GLY 109 6.90 +/- 0.69 2.069% * 25.3346% (0.34 0.02 0.02) = 2.700% kept HA LYS+ 74 - HN GLY 109 13.32 +/- 0.43 0.038% * 55.3898% (0.74 0.02 0.02) = 0.109% Distance limit 4.36 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 = 0.55, support = 2.17, residual support = 8.46: O HA1 GLY 109 - HN GLY 109 2.32 +/- 0.11 45.295% * 57.4462% (0.73 1.76 9.36) = 54.180% kept O HA VAL 108 - HN GLY 109 2.24 +/- 0.05 54.700% * 40.2286% (0.34 2.66 7.40) = 45.820% kept HA CYS 50 - HN GLY 109 12.18 +/- 0.84 0.002% * 0.6622% (0.74 0.02 0.02) = 0.000% HA ALA 47 - HN GLY 109 12.00 +/- 0.55 0.002% * 0.3825% (0.43 0.02 0.02) = 0.000% HA TRP 49 - HN GLY 109 16.53 +/- 0.70 0.000% * 0.5860% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HN GLY 109 19.65 +/- 0.47 0.000% * 0.4641% (0.52 0.02 0.02) = 0.000% HA LYS+ 102 - HN GLY 109 18.13 +/- 0.61 0.000% * 0.2304% (0.26 0.02 0.02) = 0.000% Distance limit 3.25 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 = 9.1: HN LYS+ 111 - HN ALA 110 3.66 +/- 0.18 96.260% * 97.3113% (0.90 3.04 9.10) = 99.972% kept HN ILE 56 - HN ALA 110 6.44 +/- 0.50 3.692% * 0.6989% (0.98 0.02 6.73) = 0.028% HN LEU 63 - HN ALA 110 14.63 +/- 0.46 0.025% * 0.6582% (0.92 0.02 0.02) = 0.000% HN ALA 84 - HN ALA 110 16.10 +/- 0.78 0.015% * 0.6395% (0.90 0.02 0.02) = 0.000% HZ2 TRP 87 - HN ALA 110 18.67 +/- 0.86 0.006% * 0.1249% (0.18 0.02 0.02) = 0.000% HD21 ASN 28 - HN ALA 110 22.25 +/- 0.86 0.002% * 0.2201% (0.31 0.02 0.02) = 0.000% HE21 GLN 32 - HN ALA 110 29.62 +/- 1.63 0.000% * 0.3471% (0.49 0.02 0.02) = 0.000% Distance limit 4.51 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 = 0.687, support = 2.07, residual support = 6.47: O HA1 GLY 109 - HN ALA 110 2.69 +/- 0.35 99.111% * 95.5707% (0.69 2.07 6.47) = 99.990% kept HA VAL 108 - HN ALA 110 6.25 +/- 0.10 0.792% * 1.0777% (0.80 0.02 0.02) = 0.009% HA CYS 50 - HN ALA 110 9.53 +/- 0.46 0.062% * 0.9773% (0.73 0.02 0.02) = 0.001% HA ALA 47 - HN ALA 110 11.08 +/- 0.70 0.028% * 1.2070% (0.90 0.02 0.02) = 0.000% HA TRP 49 - HN ALA 110 14.01 +/- 0.38 0.006% * 0.7081% (0.53 0.02 0.02) = 0.000% HA CYS 21 - HN ALA 110 20.50 +/- 0.85 0.001% * 0.4591% (0.34 0.02 0.02) = 0.000% Distance limit 3.48 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 = 9.57: O HA ALA 110 - HN ALA 110 2.82 +/- 0.16 99.168% * 88.1192% (0.18 2.74 9.57) = 99.980% kept HA PRO 52 - HN ALA 110 6.98 +/- 0.58 0.529% * 1.2544% (0.34 0.02 0.02) = 0.008% HA ALA 91 - HN ALA 110 8.54 +/- 0.79 0.176% * 3.6692% (1.00 0.02 0.02) = 0.007% HA VAL 107 - HN ALA 110 8.60 +/- 0.17 0.127% * 3.4786% (0.95 0.02 0.02) = 0.005% HA TRP 27 - HN ALA 110 20.75 +/- 0.87 0.001% * 3.4786% (0.95 0.02 0.02) = 0.000% Distance limit 3.75 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 = 5.44, residual support = 25.6: T HN LYS+ 112 - HN LYS+ 111 4.24 +/- 0.10 99.812% * 99.3308% (0.99 5.44 25.63) = 100.000% kept HN THR 46 - HN LYS+ 111 12.71 +/- 0.43 0.139% * 0.0730% (0.20 0.02 0.02) = 0.000% HN LYS+ 74 - HN LYS+ 111 17.30 +/- 0.44 0.022% * 0.2087% (0.57 0.02 0.02) = 0.000% HN ASP- 78 - HN LYS+ 111 16.74 +/- 0.55 0.027% * 0.0569% (0.15 0.02 0.02) = 0.000% HN MET 11 - HN LYS+ 111 37.62 +/- 1.90 0.000% * 0.3306% (0.90 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.17 A, kept. Peak 557 (8.75, 7.58, 125.75 ppm): 2 chemical-shift based assignments, quality = 0.998, support = 3.04, residual support = 9.1: T HN ALA 110 - HN LYS+ 111 3.66 +/- 0.18 99.735% * 99.3808% (1.00 3.04 9.10) = 99.998% kept HN PHE 45 - HN LYS+ 111 9.92 +/- 0.41 0.265% * 0.6192% (0.95 0.02 0.02) = 0.002% Distance limit 4.28 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 = 0.862, support = 0.02, residual support = 0.02: QD PHE 45 - HN LYS+ 111 10.47 +/- 0.44 56.446% * 58.2608% (1.00 0.02 0.02) = 78.525% kept HE22 GLN 116 - HN LYS+ 111 11.95 +/- 0.77 26.601% * 19.8732% (0.34 0.02 0.02) = 12.623% kept HD2 HIS 122 - HN LYS+ 111 12.79 +/- 0.24 16.954% * 21.8659% (0.38 0.02 0.02) = 8.852% kept Distance limit 4.43 A violated in 20 structures by 5.06 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 = 9.1: O HA ALA 110 - HN LYS+ 111 2.55 +/- 0.11 99.366% * 95.7618% (0.45 3.04 9.10) = 99.992% kept HA VAL 107 - HN LYS+ 111 6.11 +/- 0.22 0.565% * 1.3551% (0.97 0.02 0.38) = 0.008% HA ALA 91 - HN LYS+ 111 11.65 +/- 0.74 0.013% * 1.2180% (0.87 0.02 0.02) = 0.000% HA PHE 55 - HN LYS+ 111 9.20 +/- 0.61 0.052% * 0.2779% (0.20 0.02 0.02) = 0.000% HA GLN 90 - HN LYS+ 111 13.75 +/- 0.61 0.004% * 0.4790% (0.34 0.02 0.02) = 0.000% HA TRP 27 - HN LYS+ 111 21.36 +/- 0.48 0.000% * 0.9083% (0.65 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 560 (4.54, 8.49, 124.18 ppm): 3 chemical-shift based assignments, quality = 0.526, support = 7.2, residual support = 25.6: O HA LYS+ 111 - HN LYS+ 112 2.19 +/- 0.00 99.984% * 99.4670% (0.53 7.20 25.63) = 100.000% kept HA VAL 108 - HN LYS+ 112 9.58 +/- 0.45 0.015% * 0.2975% (0.57 0.02 0.02) = 0.000% HA ALA 47 - HN LYS+ 112 16.93 +/- 0.66 0.000% * 0.2356% (0.45 0.02 0.02) = 0.000% Distance limit 2.91 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 = 4.24, residual support = 21.4: T HN GLU- 114 - HN ASP- 113 2.78 +/- 0.12 94.435% * 98.7383% (0.81 4.24 21.45) = 99.974% kept HN GLN 116 - HN ASP- 113 4.51 +/- 0.12 5.298% * 0.4418% (0.76 0.02 1.50) = 0.025% HN THR 118 - HN ASP- 113 7.47 +/- 0.15 0.253% * 0.3187% (0.55 0.02 0.02) = 0.001% HN PHE 60 - HN ASP- 113 12.20 +/- 0.26 0.013% * 0.2025% (0.35 0.02 0.02) = 0.000% HN LEU 71 - HN ASP- 113 22.78 +/- 0.39 0.000% * 0.2988% (0.52 0.02 0.02) = 0.000% Distance limit 3.21 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 = 4.24, residual support = 21.5: T HN ASP- 113 - HN GLU- 114 2.78 +/- 0.12 100.000% *100.0000% (1.00 4.24 21.45) = 100.000% kept Distance limit 3.04 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 = 0.965, support = 3.87, residual support = 40.6: O HA GLU- 114 - HN GLU- 114 2.84 +/- 0.01 96.763% * 97.9931% (0.97 3.87 40.63) = 99.991% kept HA LEU 115 - HN GLU- 114 5.01 +/- 0.07 3.227% * 0.2763% (0.53 0.02 18.04) = 0.009% HA CYS 53 - HN GLU- 114 13.37 +/- 0.43 0.009% * 0.1621% (0.31 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 114 22.99 +/- 0.82 0.000% * 0.4555% (0.87 0.02 0.02) = 0.000% HA ALA 34 - HN GLU- 114 25.23 +/- 0.37 0.000% * 0.3607% (0.69 0.02 0.02) = 0.000% HA ASN 28 - HN GLU- 114 25.98 +/- 0.52 0.000% * 0.2556% (0.49 0.02 0.02) = 0.000% HA THR 26 - HN GLU- 114 29.08 +/- 0.51 0.000% * 0.4967% (0.95 0.02 0.02) = 0.000% Distance limit 3.39 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 = 2.08, residual support = 5.48: HA LYS+ 111 - HN ASP- 113 3.41 +/- 0.08 99.759% * 99.1584% (0.74 2.08 5.48) = 99.999% kept HA VAL 108 - HN ASP- 113 9.76 +/- 0.66 0.195% * 0.2741% (0.21 0.02 0.02) = 0.001% HA PRO 52 - HN ASP- 113 12.46 +/- 0.34 0.043% * 0.3750% (0.29 0.02 0.02) = 0.000% HA ALA 47 - HN ASP- 113 19.00 +/- 0.62 0.003% * 0.1925% (0.15 0.02 0.02) = 0.000% Distance limit 4.25 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 = 3.19, residual support = 13.6: O HA ASP- 113 - HN ASP- 113 2.74 +/- 0.04 99.893% * 97.9668% (0.85 3.19 13.57) = 100.000% kept HA ILE 56 - HN ASP- 113 9.08 +/- 0.20 0.077% * 0.3735% (0.52 0.02 0.02) = 0.000% HA PHE 59 - HN ASP- 113 10.79 +/- 0.31 0.028% * 0.3735% (0.52 0.02 0.02) = 0.000% HA LEU 123 - HN ASP- 113 17.39 +/- 0.24 0.002% * 0.2997% (0.41 0.02 0.02) = 0.000% HA LYS+ 99 - HN ASP- 113 23.06 +/- 0.34 0.000% * 0.4931% (0.68 0.02 0.02) = 0.000% HA TRP 87 - HN ASP- 113 20.18 +/- 0.43 0.001% * 0.0950% (0.13 0.02 0.02) = 0.000% HA ASN 35 - HN ASP- 113 28.61 +/- 0.41 0.000% * 0.3984% (0.55 0.02 0.02) = 0.000% Distance limit 3.44 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 = 0.818, support = 6.38, residual support = 55.9: HN GLU- 114 - HN LEU 115 2.44 +/- 0.07 67.792% * 30.9691% (0.65 5.22 18.04) = 50.303% kept T HN GLN 116 - HN LEU 115 2.80 +/- 0.08 30.214% * 68.6380% (0.99 7.55 94.14) = 49.689% kept HN THR 118 - HN LEU 115 4.41 +/- 0.09 1.973% * 0.1735% (0.95 0.02 0.02) = 0.008% HN PHE 60 - HN LEU 115 9.54 +/- 0.34 0.020% * 0.1402% (0.76 0.02 0.02) = 0.000% HN LEU 71 - HN LEU 115 18.98 +/- 0.40 0.000% * 0.0510% (0.28 0.02 0.02) = 0.000% HN GLU- 15 - HN LEU 115 25.79 +/- 0.66 0.000% * 0.0283% (0.15 0.02 0.02) = 0.000% Distance limit 2.96 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 = 7.55, residual support = 94.1: T HN LEU 115 - HN GLN 116 2.80 +/- 0.08 99.990% * 99.6351% (0.98 7.55 94.14) = 100.000% kept HN PHE 97 - HN GLN 116 13.10 +/- 0.22 0.010% * 0.2639% (0.98 0.02 0.02) = 0.000% HN ALA 12 - HN GLN 116 33.48 +/- 1.66 0.000% * 0.1010% (0.38 0.02 0.02) = 0.000% Distance limit 3.44 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 = 5.59, residual support = 28.4: T HN SER 117 - HN GLN 116 2.87 +/- 0.04 99.999% * 99.6313% (0.97 5.59 28.45) = 100.000% kept HN GLY 16 - HN GLN 116 21.86 +/- 0.70 0.001% * 0.2957% (0.80 0.02 0.02) = 0.000% HN SER 82 - HN GLN 116 26.65 +/- 0.36 0.000% * 0.0731% (0.20 0.02 0.02) = 0.000% Distance limit 3.38 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 = 0.969, support = 4.27, residual support = 16.8: T HN GLN 116 - HN SER 117 2.87 +/- 0.04 33.119% * 66.3326% (0.99 5.59 28.45) = 50.288% kept T HN THR 118 - HN SER 117 2.56 +/- 0.08 65.353% * 33.2262% (0.95 2.93 5.10) = 49.707% kept HN GLU- 114 - HN SER 117 4.80 +/- 0.15 1.520% * 0.1549% (0.65 0.02 0.84) = 0.005% T HN PHE 60 - HN SER 117 11.52 +/- 0.34 0.008% * 0.1829% (0.76 0.02 0.02) = 0.000% HN LEU 71 - HN SER 117 19.26 +/- 0.38 0.000% * 0.0666% (0.28 0.02 0.02) = 0.000% HN GLU- 15 - HN SER 117 26.48 +/- 0.60 0.000% * 0.0369% (0.15 0.02 0.02) = 0.000% Distance limit 2.89 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 = 1.91, residual support = 111.9: O HE22 GLN 116 - HE21 GLN 116 1.73 +/- 0.00 99.994% * 98.0829% (0.95 1.91 111.86) = 100.000% kept HD2 HIS 122 - HE21 GLN 116 8.90 +/- 0.66 0.006% * 1.0457% (0.96 0.02 0.02) = 0.000% QD PHE 45 - HE21 GLN 116 16.81 +/- 0.71 0.000% * 0.5701% (0.53 0.02 0.02) = 0.000% HE22 GLN 17 - HE21 GLN 116 22.66 +/- 1.98 0.000% * 0.3013% (0.28 0.02 0.02) = 0.000% Distance limit 2.55 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 = 1.91, residual support = 111.9: O T HE21 GLN 116 - HE22 GLN 116 1.73 +/- 0.00 99.942% * 97.4245% (0.90 1.91 111.86) = 99.999% kept HN ALA 120 - HE22 GLN 116 6.23 +/- 0.58 0.055% * 1.1128% (0.98 0.02 0.02) = 0.001% HN ALA 57 - HE22 GLN 116 10.78 +/- 1.10 0.002% * 0.9483% (0.84 0.02 0.02) = 0.000% HN ALA 124 - HE22 GLN 116 12.49 +/- 0.94 0.001% * 0.1988% (0.18 0.02 0.02) = 0.000% HE21 GLN 90 - HE22 GLN 116 26.51 +/- 1.94 0.000% * 0.3156% (0.28 0.02 0.02) = 0.000% Distance limit 2.55 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 4.07 +/- 0.15 95.589% * 91.8913% (1.00 0.75 1.50) = 99.926% kept HA PHE 59 - HN GLN 116 7.35 +/- 0.45 3.007% * 1.4896% (0.61 0.02 0.02) = 0.051% HA ILE 56 - HN GLN 116 8.40 +/- 0.33 1.296% * 1.4896% (0.61 0.02 0.02) = 0.022% HA LEU 123 - HN GLN 116 13.00 +/- 0.30 0.092% * 1.1954% (0.49 0.02 0.02) = 0.001% HA LYS+ 99 - HN GLN 116 20.09 +/- 0.36 0.007% * 1.9665% (0.80 0.02 0.02) = 0.000% HA TRP 87 - HN GLN 116 19.95 +/- 0.40 0.007% * 0.3789% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN GLN 116 25.70 +/- 0.36 0.002% * 1.5887% (0.65 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 573 (4.01, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.99, residual support = 111.9: O HA GLN 116 - HN GLN 116 2.72 +/- 0.01 99.997% * 98.6385% (1.00 6.99 111.86) = 100.000% kept HA VAL 70 - HN GLN 116 19.04 +/- 0.42 0.001% * 0.2824% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN GLN 116 18.26 +/- 0.45 0.001% * 0.1940% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HN GLN 116 20.69 +/- 0.69 0.001% * 0.0559% (0.20 0.02 0.02) = 0.000% HA SER 48 - HN GLN 116 22.21 +/- 0.40 0.000% * 0.0704% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HN GLN 116 28.33 +/- 0.32 0.000% * 0.2450% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 116 26.37 +/- 0.56 0.000% * 0.1375% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 116 28.29 +/- 0.37 0.000% * 0.1713% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HN GLN 116 29.47 +/- 0.39 0.000% * 0.2051% (0.73 0.02 0.02) = 0.000% Distance limit 3.44 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 = 0.966, support = 7.27, residual support = 209.2: O HA LEU 115 - HN LEU 115 2.78 +/- 0.02 82.111% * 68.3148% (1.00 7.48 227.99) = 91.038% kept O HA GLU- 114 - HN LEU 115 3.59 +/- 0.03 17.883% * 30.8787% (0.65 5.21 18.04) = 8.962% kept HA ARG+ 54 - HN LEU 115 14.51 +/- 0.47 0.004% * 0.1185% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 115 17.72 +/- 0.48 0.001% * 0.0964% (0.53 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 115 21.91 +/- 0.82 0.000% * 0.1467% (0.80 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 115 23.38 +/- 0.35 0.000% * 0.1733% (0.95 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 115 24.46 +/- 0.53 0.000% * 0.1832% (1.00 0.02 0.02) = 0.000% HA LYS+ 81 - HN LEU 115 21.37 +/- 0.49 0.000% * 0.0321% (0.18 0.02 0.02) = 0.000% HA THR 26 - HN LEU 115 27.30 +/- 0.52 0.000% * 0.0565% (0.31 0.02 0.02) = 0.000% Distance limit 3.33 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 = 3.49, residual support = 16.2: O HA SER 117 - HN SER 117 2.79 +/- 0.02 99.994% * 96.8074% (0.38 3.49 16.22) = 100.000% kept HA ASP- 62 - HN SER 117 14.27 +/- 0.41 0.006% * 1.3991% (0.95 0.02 0.02) = 0.000% HB THR 26 - HN SER 117 28.96 +/- 0.54 0.000% * 1.1303% (0.76 0.02 0.02) = 0.000% HA SER 82 - HN SER 117 27.98 +/- 0.38 0.000% * 0.6631% (0.45 0.02 0.02) = 0.000% Distance limit 3.40 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 = 5.88, residual support = 49.0: T HN ILE 119 - HN ALA 120 2.70 +/- 0.06 99.999% * 99.0944% (0.83 5.88 49.01) = 100.000% kept HN ILE 89 - HN ALA 120 21.77 +/- 0.29 0.000% * 0.3747% (0.92 0.02 0.02) = 0.000% HN SER 37 - HN ALA 120 23.94 +/- 0.49 0.000% * 0.3625% (0.89 0.02 0.02) = 0.000% T HN CYS 21 - HN ALA 120 22.65 +/- 0.34 0.000% * 0.1684% (0.41 0.02 0.02) = 0.000% Distance limit 3.41 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 = 6.76, residual support = 49.5: HN HIS 122 - HN LYS+ 121 2.73 +/- 0.04 98.924% * 99.4564% (0.80 6.76 49.54) = 99.999% kept QE PHE 59 - HN LYS+ 121 5.90 +/- 0.30 1.060% * 0.0734% (0.20 0.02 0.02) = 0.001% HN PHE 59 - HN LYS+ 121 11.94 +/- 0.18 0.014% * 0.1785% (0.49 0.02 0.02) = 0.000% HH2 TRP 87 - HN LYS+ 121 18.28 +/- 0.54 0.001% * 0.2917% (0.79 0.02 0.02) = 0.000% Distance limit 3.20 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 = 30.8: HN LEU 123 - HN HIS 122 2.26 +/- 0.22 99.843% * 99.5350% (0.26 5.30 30.80) = 100.000% kept HN ALA 124 - HN HIS 122 6.70 +/- 0.15 0.157% * 0.1290% (0.09 0.02 0.02) = 0.000% HE21 GLN 17 - HN HIS 122 19.99 +/- 1.00 0.000% * 0.1764% (0.12 0.02 0.02) = 0.000% HZ2 TRP 49 - HN HIS 122 24.33 +/- 0.59 0.000% * 0.1596% (0.11 0.02 0.02) = 0.000% Distance limit 2.94 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 = 30.8: HN HIS 122 - HN LEU 123 2.26 +/- 0.22 99.913% * 99.0419% (0.87 5.30 30.80) = 100.000% kept QE PHE 59 - HN LEU 123 7.81 +/- 0.78 0.084% * 0.2267% (0.53 0.02 0.02) = 0.000% HN PHE 59 - HN LEU 123 13.22 +/- 0.48 0.003% * 0.3864% (0.90 0.02 0.02) = 0.000% HH2 TRP 87 - HN LEU 123 19.95 +/- 0.82 0.000% * 0.3450% (0.80 0.02 0.02) = 0.000% Distance limit 3.10 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 = 4.48, residual support = 14.6: O HA LEU 123 - HN ALA 124 2.29 +/- 0.03 99.997% * 97.8648% (1.00 4.48 14.61) = 100.000% kept HA LEU 40 - HN ALA 124 15.62 +/- 1.24 0.001% * 0.2130% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - HN ALA 124 17.83 +/- 1.35 0.001% * 0.3924% (0.90 0.02 0.02) = 0.000% HA ASP- 113 - HN ALA 124 17.52 +/- 0.31 0.001% * 0.2477% (0.57 0.02 0.02) = 0.000% HA ILE 56 - HN ALA 124 19.72 +/- 0.59 0.000% * 0.4337% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN ALA 124 17.29 +/- 0.66 0.001% * 0.1493% (0.34 0.02 0.02) = 0.000% HA ASN 35 - HN ALA 124 22.53 +/- 1.30 0.000% * 0.4289% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HN ALA 124 20.63 +/- 1.11 0.000% * 0.1351% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN ALA 124 25.49 +/- 1.94 0.000% * 0.1351% (0.31 0.02 0.02) = 0.000% Distance limit 4.11 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 = 9.46: O HA ALA 124 - HN ALA 124 2.67 +/- 0.27 99.995% * 96.0539% (1.00 1.89 9.46) = 100.000% kept HA LEU 115 - HN ALA 124 14.73 +/- 0.37 0.004% * 0.4570% (0.45 0.02 0.02) = 0.000% HA ALA 34 - HN ALA 124 20.41 +/- 1.20 0.001% * 0.3146% (0.31 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 124 25.56 +/- 0.67 0.000% * 0.9836% (0.97 0.02 0.02) = 0.000% HA GLU- 36 - HN ALA 124 24.89 +/- 1.28 0.000% * 0.7001% (0.69 0.02 0.02) = 0.000% HA1 GLY 101 - HN ALA 124 22.83 +/- 1.32 0.000% * 0.1785% (0.18 0.02 0.02) = 0.000% HA ASN 28 - HN ALA 124 27.64 +/- 1.13 0.000% * 0.4961% (0.49 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 124 32.36 +/- 0.89 0.000% * 0.8161% (0.80 0.02 0.02) = 0.000% Distance limit 3.88 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 = 30.8: O HA HIS 122 - HN LEU 123 3.42 +/- 0.11 99.982% * 99.3932% (1.00 4.26 30.80) = 100.000% kept HA VAL 41 - HN LEU 123 15.13 +/- 0.74 0.014% * 0.3739% (0.80 0.02 0.02) = 0.000% HA PHE 45 - HN LEU 123 20.74 +/- 0.55 0.002% * 0.1164% (0.25 0.02 0.02) = 0.000% HA MET 92 - HN LEU 123 23.34 +/- 0.42 0.001% * 0.1164% (0.25 0.02 0.02) = 0.000% Distance limit 4.09 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 = 193.9: O HA LEU 123 - HN LEU 123 2.85 +/- 0.05 99.967% * 98.3816% (1.00 5.95 193.94) = 100.000% kept HA LEU 40 - HN LEU 123 13.40 +/- 0.89 0.010% * 0.1614% (0.49 0.02 0.02) = 0.000% HA ASP- 113 - HN LEU 123 13.76 +/- 0.30 0.008% * 0.1878% (0.57 0.02 0.02) = 0.000% HA LYS+ 99 - HN LEU 123 15.42 +/- 1.05 0.004% * 0.2975% (0.90 0.02 0.02) = 0.000% HA ILE 56 - HN LEU 123 16.12 +/- 0.47 0.003% * 0.3287% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HN LEU 123 14.70 +/- 0.47 0.005% * 0.1131% (0.34 0.02 0.02) = 0.000% HA ASN 35 - HN LEU 123 20.73 +/- 0.93 0.001% * 0.3251% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HN LEU 123 19.71 +/- 0.84 0.001% * 0.1024% (0.31 0.02 0.02) = 0.000% HA SER 13 - HN LEU 123 25.30 +/- 1.52 0.000% * 0.1024% (0.31 0.02 0.02) = 0.000% Distance limit 3.54 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 = 6.33, residual support = 67.9: HD2 HIS 122 - HN HIS 122 2.61 +/- 0.24 99.961% * 97.0670% (0.11 6.33 67.91) = 100.000% kept HE22 GLN 116 - HN HIS 122 9.97 +/- 0.64 0.039% * 0.3388% (0.12 0.02 0.02) = 0.000% HE22 GLN 17 - HN HIS 122 21.33 +/- 0.92 0.000% * 0.9736% (0.35 0.02 0.02) = 0.000% HE22 GLN 90 - HN HIS 122 26.25 +/- 1.39 0.000% * 0.7591% (0.27 0.02 0.02) = 0.000% HE22 GLN 32 - HN HIS 122 27.72 +/- 0.73 0.000% * 0.8616% (0.31 0.02 0.02) = 0.000% Distance limit 4.14 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 = 5.03, residual support = 67.9: O HA HIS 122 - HN HIS 122 2.90 +/- 0.02 99.988% * 99.2608% (0.30 5.03 67.91) = 100.000% kept HA VAL 41 - HN HIS 122 13.44 +/- 0.58 0.010% * 0.4716% (0.35 0.02 0.02) = 0.000% HA PHE 45 - HN HIS 122 18.72 +/- 0.47 0.001% * 0.2676% (0.20 0.02 0.02) = 0.000% Distance limit 3.92 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 = 0.54, support = 5.83, residual support = 251.0: O HA LYS+ 121 - HN LYS+ 121 2.76 +/- 0.01 79.936% * 49.4229% (0.49 6.27 308.16) = 81.293% kept O HA ALA 120 - HN LYS+ 121 3.52 +/- 0.02 18.517% * 49.0897% (0.77 3.91 2.42) = 18.705% kept QB SER 117 - HN LYS+ 121 5.40 +/- 0.31 1.540% * 0.0723% (0.22 0.02 0.02) = 0.002% HA LYS+ 65 - HN LYS+ 121 15.24 +/- 0.60 0.003% * 0.2333% (0.72 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 121 16.44 +/- 0.28 0.002% * 0.1787% (0.55 0.02 0.02) = 0.000% HA2 GLY 16 - HN LYS+ 121 18.88 +/- 0.94 0.001% * 0.2460% (0.76 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 121 24.03 +/- 0.40 0.000% * 0.2460% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 121 25.24 +/- 0.22 0.000% * 0.2083% (0.64 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 121 22.48 +/- 0.42 0.000% * 0.0803% (0.25 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 121 24.78 +/- 0.21 0.000% * 0.1368% (0.42 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 121 22.61 +/- 0.53 0.000% * 0.0401% (0.12 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 121 24.71 +/- 0.46 0.000% * 0.0456% (0.14 0.02 0.02) = 0.000% Distance limit 3.25 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 = 0.739, support = 3.59, residual support = 12.0: O HA ALA 120 - HN ALA 120 2.78 +/- 0.03 95.302% * 95.8914% (0.74 3.59 12.04) = 99.991% kept HA LYS+ 121 - HN ALA 120 5.14 +/- 0.08 2.396% * 0.2504% (0.35 0.02 2.42) = 0.007% QB SER 117 - HN ALA 120 5.18 +/- 0.11 2.293% * 0.0903% (0.12 0.02 5.51) = 0.002% HA LYS+ 65 - HN ALA 120 14.88 +/- 0.59 0.004% * 0.6658% (0.92 0.02 0.02) = 0.000% HA2 GLY 16 - HN ALA 120 19.09 +/- 0.79 0.001% * 0.6658% (0.92 0.02 0.02) = 0.000% HB THR 94 - HN ALA 120 16.73 +/- 0.27 0.002% * 0.2992% (0.41 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 120 21.45 +/- 0.45 0.000% * 0.3511% (0.49 0.02 0.02) = 0.000% QB SER 85 - HN ALA 120 24.79 +/- 0.32 0.000% * 0.6658% (0.92 0.02 0.02) = 0.000% QB SER 48 - HN ALA 120 24.77 +/- 0.22 0.000% * 0.3778% (0.52 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 120 23.45 +/- 0.29 0.000% * 0.2060% (0.28 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 120 23.49 +/- 0.45 0.000% * 0.2060% (0.28 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 120 26.54 +/- 0.44 0.000% * 0.2276% (0.31 0.02 0.02) = 0.000% HA SER 48 - HN ALA 120 25.95 +/- 0.26 0.000% * 0.1030% (0.14 0.02 0.02) = 0.000% Distance limit 3.32 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 = 4.57, residual support = 14.6: HB2 LEU 123 - HN ALA 124 4.00 +/- 0.26 99.312% * 96.5029% (0.76 4.57 14.61) = 99.997% kept HB2 LYS+ 121 - HN ALA 124 9.45 +/- 0.25 0.611% * 0.4013% (0.73 0.02 0.02) = 0.003% QD LYS+ 65 - HN ALA 124 14.74 +/- 0.99 0.046% * 0.4224% (0.76 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 124 18.79 +/- 1.34 0.011% * 0.5228% (0.95 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 124 20.38 +/- 1.21 0.006% * 0.5228% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 124 22.65 +/- 0.76 0.003% * 0.2690% (0.49 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 124 24.41 +/- 0.60 0.002% * 0.4425% (0.80 0.02 0.02) = 0.000% HB2 LEU 73 - HN ALA 124 22.44 +/- 0.95 0.003% * 0.1378% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN ALA 124 22.14 +/- 0.71 0.004% * 0.1094% (0.20 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 124 26.03 +/- 0.53 0.001% * 0.2074% (0.38 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 124 30.14 +/- 0.92 0.001% * 0.4616% (0.84 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.05 A, kept. Peak 593 (1.36, 7.45, 128.80 ppm): 16 chemical-shift based assignments, quality = 0.647, support = 1.89, residual support = 9.46: O QB ALA 124 - HN ALA 124 2.33 +/- 0.35 99.989% * 87.6572% (0.65 1.89 9.46) = 100.000% kept HB2 LEU 63 - HN ALA 124 12.98 +/- 0.64 0.005% * 0.5384% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 124 15.80 +/- 1.37 0.002% * 0.8122% (0.57 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 124 15.62 +/- 0.92 0.002% * 0.8122% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 124 18.99 +/- 0.64 0.000% * 1.2444% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 124 19.41 +/- 0.64 0.000% * 1.0964% (0.76 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 124 20.15 +/- 1.39 0.000% * 1.0964% (0.76 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 124 18.82 +/- 0.68 0.000% * 0.6983% (0.49 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 124 22.24 +/- 0.56 0.000% * 1.2866% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 124 22.05 +/- 1.63 0.000% * 0.9855% (0.69 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 124 23.05 +/- 0.94 0.000% * 0.9281% (0.65 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 124 24.72 +/- 0.65 0.000% * 1.2444% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 124 23.75 +/- 1.99 0.000% * 0.6983% (0.49 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 124 23.63 +/- 1.97 0.000% * 0.2512% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 124 26.30 +/- 1.13 0.000% * 0.2512% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 124 30.50 +/- 1.21 0.000% * 0.3989% (0.28 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.982, support = 4.1, residual support = 26.3: HA ALA 120 - HN LEU 123 2.78 +/- 0.24 86.372% * 70.3962% (0.99 4.23 27.76) = 94.188% kept HA LYS+ 121 - HN LEU 123 4.00 +/- 0.33 13.513% * 27.7642% (0.84 1.98 2.30) = 5.812% kept QB SER 117 - HN LEU 123 8.58 +/- 0.28 0.105% * 0.1633% (0.49 0.02 0.02) = 0.000% HA LYS+ 65 - HN LEU 123 13.66 +/- 0.63 0.007% * 0.2305% (0.69 0.02 0.02) = 0.000% HA2 GLY 16 - HN LEU 123 17.04 +/- 0.89 0.002% * 0.2564% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN LEU 123 19.20 +/- 0.50 0.001% * 0.3009% (0.90 0.02 0.02) = 0.000% QB SER 48 - HN LEU 123 26.96 +/- 0.43 0.000% * 0.3238% (0.97 0.02 0.02) = 0.000% QB SER 85 - HN LEU 123 26.30 +/- 0.64 0.000% * 0.2564% (0.76 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 123 26.88 +/- 0.44 0.000% * 0.2564% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 123 24.80 +/- 0.67 0.000% * 0.0518% (0.15 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.991, support = 4.74, residual support = 30.8: HB3 HIS 122 - HN LEU 123 3.65 +/- 0.63 95.293% * 99.2962% (0.99 4.74 30.80) = 99.984% kept QE LYS+ 121 - HN LEU 123 6.84 +/- 0.63 4.704% * 0.3232% (0.76 0.02 2.30) = 0.016% HG2 GLN 30 - HN LEU 123 23.77 +/- 1.21 0.002% * 0.1176% (0.28 0.02 0.02) = 0.000% HB3 ASP- 78 - HN LEU 123 29.57 +/- 0.61 0.000% * 0.2058% (0.49 0.02 0.02) = 0.000% HB3 ASN 28 - HN LEU 123 26.93 +/- 0.94 0.001% * 0.0572% (0.14 0.02 0.02) = 0.000% Distance limit 4.72 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 = 193.9: HG LEU 123 - HN LEU 123 3.46 +/- 0.20 97.833% * 96.6344% (0.76 5.52 193.94) = 99.996% kept QB LYS+ 66 - HN LEU 123 7.05 +/- 0.70 1.611% * 0.0907% (0.20 0.02 0.02) = 0.002% HG3 PRO 68 - HN LEU 123 11.80 +/- 2.02 0.268% * 0.3977% (0.87 0.02 0.02) = 0.001% HB3 ASP- 105 - HN LEU 123 9.91 +/- 0.69 0.226% * 0.3504% (0.76 0.02 0.02) = 0.001% QB LYS+ 106 - HN LEU 123 13.97 +/- 0.45 0.026% * 0.2055% (0.45 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 123 17.44 +/- 0.78 0.007% * 0.3829% (0.84 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 123 16.35 +/- 0.91 0.011% * 0.1564% (0.34 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 123 17.64 +/- 0.93 0.007% * 0.2232% (0.49 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 123 20.33 +/- 0.80 0.003% * 0.2966% (0.65 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 123 23.30 +/- 0.56 0.001% * 0.3504% (0.76 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 123 17.62 +/- 0.49 0.006% * 0.0620% (0.14 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 123 24.71 +/- 0.67 0.001% * 0.3671% (0.80 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 123 27.21 +/- 0.87 0.000% * 0.2596% (0.57 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 123 27.52 +/- 0.70 0.000% * 0.2232% (0.49 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 1 structures by 0.05 A, kept. Peak 597 (1.67, 7.46, 121.46 ppm): 11 chemical-shift based assignments, quality = 0.764, support = 5.85, residual support = 193.9: O HB2 LEU 123 - HN LEU 123 2.46 +/- 0.38 98.102% * 97.2458% (0.76 5.85 193.94) = 99.994% kept HB2 LYS+ 121 - HN LEU 123 5.09 +/- 0.27 1.888% * 0.3161% (0.73 0.02 2.30) = 0.006% QD LYS+ 65 - HN LEU 123 14.09 +/- 0.74 0.004% * 0.3326% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 123 17.75 +/- 1.16 0.001% * 0.4118% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 123 18.19 +/- 0.97 0.001% * 0.4118% (0.95 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 123 20.41 +/- 0.50 0.000% * 0.3485% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 123 18.42 +/- 0.76 0.001% * 0.2119% (0.49 0.02 0.02) = 0.000% HB2 LEU 73 - HN LEU 123 19.38 +/- 0.73 0.001% * 0.1085% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LEU 123 18.86 +/- 0.55 0.001% * 0.0861% (0.20 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 123 21.69 +/- 0.51 0.000% * 0.1634% (0.38 0.02 0.02) = 0.000% HB VAL 83 - HN LEU 123 26.39 +/- 0.74 0.000% * 0.3636% (0.84 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 1 structures by 0.04 A, kept. Peak 598 (0.85, 7.46, 121.46 ppm): 7 chemical-shift based assignments, quality = 0.897, support = 6.39, residual support = 193.9: QD1 LEU 123 - HN LEU 123 2.27 +/- 0.39 96.809% * 98.8097% (0.90 6.39 193.94) = 99.998% kept QD2 LEU 123 - HN LEU 123 4.20 +/- 0.15 3.045% * 0.0532% (0.15 0.02 193.94) = 0.002% QG1 VAL 70 - HN LEU 123 8.30 +/- 0.70 0.081% * 0.2370% (0.69 0.02 0.02) = 0.000% HB3 LEU 104 - HN LEU 123 10.64 +/- 0.95 0.019% * 0.3420% (0.99 0.02 0.02) = 0.000% HB3 LEU 63 - HN LEU 123 8.90 +/- 0.66 0.043% * 0.0532% (0.15 0.02 0.02) = 0.000% QD1 LEU 71 - HN LEU 123 15.70 +/- 0.78 0.001% * 0.3094% (0.90 0.02 0.02) = 0.000% QG1 VAL 18 - HN LEU 123 15.15 +/- 0.57 0.002% * 0.1954% (0.57 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.272, support = 5.96, residual support = 24.5: HA ALA 120 - HN HIS 122 3.69 +/- 0.32 44.346% * 57.9798% (0.33 5.51 2.71) = 53.375% kept O HA LYS+ 121 - HN HIS 122 3.54 +/- 0.05 55.116% * 40.7497% (0.20 6.47 49.54) = 46.624% kept QB SER 117 - HN HIS 122 7.79 +/- 0.29 0.502% * 0.0554% (0.09 0.02 0.02) = 0.001% HA LYS+ 65 - HN HIS 122 13.23 +/- 0.72 0.022% * 0.2052% (0.33 0.02 0.02) = 0.000% HA2 GLY 16 - HN HIS 122 16.57 +/- 1.05 0.006% * 0.2146% (0.34 0.02 0.02) = 0.000% HB THR 94 - HN HIS 122 17.08 +/- 0.45 0.005% * 0.1438% (0.23 0.02 0.02) = 0.000% QB SER 85 - HN HIS 122 24.34 +/- 0.58 0.001% * 0.2146% (0.34 0.02 0.02) = 0.000% QB SER 48 - HN HIS 122 25.34 +/- 0.39 0.000% * 0.1699% (0.27 0.02 0.02) = 0.000% HD2 PRO 52 - HN HIS 122 23.15 +/- 0.43 0.001% * 0.0758% (0.12 0.02 0.02) = 0.000% HA2 GLY 51 - HN HIS 122 25.42 +/- 0.36 0.000% * 0.1082% (0.17 0.02 0.02) = 0.000% HA GLN 32 - HN HIS 122 23.17 +/- 0.69 0.001% * 0.0440% (0.07 0.02 0.02) = 0.000% HA ALA 88 - HN HIS 122 23.37 +/- 0.71 0.001% * 0.0389% (0.06 0.02 0.02) = 0.000% Distance limit 4.00 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 = 0.264, support = 3.22, residual support = 6.64: HA ILE 119 - HN HIS 122 3.69 +/- 0.13 88.263% * 52.7649% (0.27 3.19 7.37) = 89.593% kept HA THR 118 - HN HIS 122 5.21 +/- 0.23 11.698% * 46.2440% (0.21 3.52 0.38) = 10.407% kept HD3 PRO 58 - HN HIS 122 14.14 +/- 0.37 0.028% * 0.1205% (0.10 0.02 0.02) = 0.000% HA2 GLY 109 - HN HIS 122 17.82 +/- 0.38 0.007% * 0.1338% (0.11 0.02 0.02) = 0.000% HA VAL 75 - HN HIS 122 21.23 +/- 0.41 0.002% * 0.2281% (0.19 0.02 0.02) = 0.000% HA ALA 84 - HN HIS 122 21.99 +/- 0.61 0.002% * 0.2110% (0.17 0.02 0.02) = 0.000% HB2 TRP 49 - HN HIS 122 28.08 +/- 0.39 0.000% * 0.2978% (0.24 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 603 (3.47, 7.24, 114.00 ppm): 4 chemical-shift based assignments, quality = 0.109, support = 5.15, residual support = 67.9: O HB2 HIS 122 - HN HIS 122 3.62 +/- 0.03 98.002% * 98.4296% (0.11 5.15 67.91) = 99.995% kept HA LEU 63 - HN HIS 122 7.13 +/- 0.65 1.932% * 0.2170% (0.06 0.02 0.02) = 0.004% HA LYS+ 112 - HN HIS 122 12.28 +/- 0.27 0.065% * 0.7015% (0.20 0.02 0.02) = 0.000% HB2 HIS 22 - HN HIS 122 27.13 +/- 0.81 0.001% * 0.6519% (0.19 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.326, support = 6.0, residual support = 67.9: O HB3 HIS 122 - HN HIS 122 2.65 +/- 0.18 99.155% * 99.4867% (0.33 6.00 67.91) = 99.998% kept QE LYS+ 121 - HN HIS 122 6.07 +/- 0.38 0.844% * 0.2179% (0.21 0.02 49.54) = 0.002% HG2 GLN 30 - HN HIS 122 22.12 +/- 1.15 0.000% * 0.0629% (0.06 0.02 0.02) = 0.000% HB3 ASP- 78 - HN HIS 122 27.63 +/- 0.45 0.000% * 0.2324% (0.23 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.321, support = 7.21, residual support = 48.0: HB2 LYS+ 121 - HN HIS 122 3.35 +/- 0.31 80.901% * 72.1419% (0.33 7.37 49.54) = 91.976% kept HB2 LEU 123 - HN HIS 122 4.43 +/- 0.47 19.035% * 26.7484% (0.17 5.31 30.80) = 8.024% kept QD LYS+ 65 - HN HIS 122 13.80 +/- 0.62 0.018% * 0.1996% (0.34 0.02 0.02) = 0.000% QD LYS+ 102 - HN HIS 122 16.32 +/- 1.16 0.007% * 0.1502% (0.26 0.02 0.02) = 0.000% QD LYS+ 38 - HN HIS 122 17.49 +/- 0.82 0.004% * 0.2050% (0.35 0.02 0.02) = 0.000% QB ALA 57 - HN HIS 122 14.31 +/- 0.30 0.014% * 0.0362% (0.06 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN HIS 122 17.11 +/- 0.54 0.005% * 0.0850% (0.15 0.02 0.02) = 0.000% HG3 PRO 93 - HN HIS 122 18.69 +/- 0.42 0.003% * 0.1088% (0.19 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN HIS 122 17.01 +/- 0.78 0.005% * 0.0516% (0.09 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN HIS 122 17.28 +/- 0.46 0.005% * 0.0319% (0.05 0.02 0.02) = 0.000% HB VAL 83 - HN HIS 122 24.26 +/- 0.64 0.001% * 0.2050% (0.35 0.02 0.02) = 0.000% HB3 MET 92 - HN HIS 122 19.81 +/- 0.51 0.002% * 0.0362% (0.06 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.338, support = 6.55, residual support = 49.5: HB3 LYS+ 121 - HN HIS 122 3.45 +/- 0.22 90.292% * 68.6986% (0.35 6.53 49.54) = 95.683% kept HD2 LYS+ 121 - HN HIS 122 5.37 +/- 0.68 9.222% * 30.3359% (0.15 6.88 49.54) = 4.315% kept QD LYS+ 66 - HN HIS 122 9.14 +/- 1.06 0.349% * 0.1719% (0.28 0.02 0.02) = 0.001% HG LEU 104 - HN HIS 122 11.23 +/- 0.92 0.085% * 0.2104% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN HIS 122 14.43 +/- 0.27 0.018% * 0.1981% (0.33 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN HIS 122 13.92 +/- 0.91 0.024% * 0.0732% (0.12 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN HIS 122 18.04 +/- 0.77 0.005% * 0.1925% (0.32 0.02 0.02) = 0.000% QG2 THR 26 - HN HIS 122 20.25 +/- 0.63 0.002% * 0.0597% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN HIS 122 20.66 +/- 1.67 0.002% * 0.0597% (0.10 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 607 (0.86, 7.24, 114.00 ppm): 7 chemical-shift based assignments, quality = 0.307, support = 6.21, residual support = 30.8: QD1 LEU 123 - HN HIS 122 3.02 +/- 0.43 98.291% * 98.4640% (0.31 6.21 30.80) = 99.995% kept QG1 VAL 70 - HN HIS 122 7.50 +/- 0.51 0.739% * 0.3621% (0.35 0.02 0.02) = 0.003% HB3 LEU 63 - HN HIS 122 7.45 +/- 0.84 0.654% * 0.2363% (0.23 0.02 0.02) = 0.002% HB3 LEU 104 - HN HIS 122 9.00 +/- 0.90 0.281% * 0.1922% (0.19 0.02 0.02) = 0.001% QG1 VAL 18 - HN HIS 122 13.87 +/- 0.67 0.014% * 0.3645% (0.35 0.02 0.02) = 0.000% QD1 LEU 71 - HN HIS 122 14.58 +/- 0.62 0.011% * 0.3169% (0.31 0.02 0.02) = 0.000% QG1 VAL 108 - HN HIS 122 15.02 +/- 0.29 0.009% * 0.0640% (0.06 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 608 (3.70, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.535, support = 2.5, residual support = 5.68: HA THR 118 - HN LYS+ 121 3.31 +/- 0.13 71.559% * 38.5373% (0.49 2.29 8.17) = 61.714% kept HA ILE 119 - HN LYS+ 121 3.88 +/- 0.11 28.420% * 60.1955% (0.61 2.84 1.68) = 38.285% kept HD3 PRO 58 - HN LYS+ 121 13.84 +/- 0.23 0.013% * 0.1541% (0.22 0.02 0.02) = 0.000% HA2 GLY 109 - HN LYS+ 121 16.38 +/- 0.35 0.005% * 0.1711% (0.25 0.02 0.02) = 0.000% HA VAL 75 - HN LYS+ 121 21.81 +/- 0.23 0.001% * 0.2916% (0.42 0.02 0.02) = 0.000% HA ALA 84 - HN LYS+ 121 21.87 +/- 0.40 0.001% * 0.2698% (0.39 0.02 0.02) = 0.000% HB2 TRP 49 - HN LYS+ 121 27.51 +/- 0.30 0.000% * 0.3807% (0.55 0.02 0.02) = 0.000% Distance limit 3.63 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 = 6.82, residual support = 308.1: O HB2 LYS+ 121 - HN LYS+ 121 2.55 +/- 0.55 96.399% * 98.2190% (0.76 6.82 308.16) = 99.994% kept HB2 LEU 123 - HN LYS+ 121 5.05 +/- 0.57 3.577% * 0.1481% (0.39 0.02 2.30) = 0.006% QD LYS+ 65 - HN LYS+ 121 15.32 +/- 0.59 0.004% * 0.2937% (0.77 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 121 16.49 +/- 1.15 0.002% * 0.2210% (0.58 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 121 14.91 +/- 0.83 0.004% * 0.0759% (0.20 0.02 0.02) = 0.000% QD LYS+ 38 - HN LYS+ 121 19.12 +/- 0.74 0.001% * 0.3017% (0.79 0.02 0.02) = 0.000% QB ALA 57 - HN LYS+ 121 14.32 +/- 0.15 0.005% * 0.0533% (0.14 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 121 17.97 +/- 0.28 0.001% * 0.1601% (0.42 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN LYS+ 121 17.78 +/- 0.47 0.001% * 0.1251% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN LYS+ 121 15.14 +/- 0.54 0.004% * 0.0470% (0.12 0.02 0.02) = 0.000% HB VAL 83 - HN LYS+ 121 24.59 +/- 0.46 0.000% * 0.3017% (0.79 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 121 18.70 +/- 0.48 0.001% * 0.0533% (0.14 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.03 A, kept. Peak 610 (1.50, 7.51, 116.39 ppm): 8 chemical-shift based assignments, quality = 0.427, support = 4.36, residual support = 151.6: QB ALA 120 - HN LYS+ 121 2.97 +/- 0.06 84.311% * 15.9307% (0.22 3.14 2.42) = 51.207% kept HD2 LYS+ 121 - HN LYS+ 121 4.38 +/- 0.82 15.490% * 82.6208% (0.64 5.65 308.16) = 48.792% kept HG LEU 115 - HN LYS+ 121 8.86 +/- 0.58 0.134% * 0.1016% (0.22 0.02 0.02) = 0.001% QD LYS+ 66 - HN LYS+ 121 10.89 +/- 0.98 0.039% * 0.1502% (0.33 0.02 0.02) = 0.000% HB3 LEU 40 - HN LYS+ 121 11.98 +/- 0.40 0.020% * 0.1778% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 121 15.57 +/- 0.80 0.004% * 0.3169% (0.70 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 121 19.10 +/- 0.42 0.001% * 0.3646% (0.80 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 121 21.35 +/- 0.54 0.001% * 0.3373% (0.74 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.03 A, kept. Peak 611 (1.15, 7.51, 116.39 ppm): 6 chemical-shift based assignments, quality = 0.774, support = 5.88, residual support = 308.1: HG2 LYS+ 121 - HN LYS+ 121 3.79 +/- 0.11 91.704% * 99.0713% (0.77 5.88 308.16) = 99.992% kept HG13 ILE 119 - HN LYS+ 121 5.77 +/- 0.23 7.572% * 0.0691% (0.16 0.02 1.68) = 0.006% QG2 VAL 107 - HN LYS+ 121 8.62 +/- 0.25 0.690% * 0.3463% (0.79 0.02 0.02) = 0.003% HG13 ILE 103 - HN LYS+ 121 14.77 +/- 0.65 0.027% * 0.2260% (0.52 0.02 0.02) = 0.000% QB ALA 20 - HN LYS+ 121 20.03 +/- 0.37 0.004% * 0.2260% (0.52 0.02 0.02) = 0.000% HB3 LEU 31 - HN LYS+ 121 21.93 +/- 0.60 0.003% * 0.0612% (0.14 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 612 (0.85, 7.51, 116.39 ppm): 7 chemical-shift based assignments, quality = 0.719, support = 2.21, residual support = 2.3: QD1 LEU 123 - HN LYS+ 121 4.22 +/- 0.05 89.717% * 96.6314% (0.72 2.21 2.30) = 99.970% kept QD2 LEU 123 - HN LYS+ 121 6.41 +/- 0.16 7.440% * 0.1507% (0.12 0.02 2.30) = 0.013% HB3 LEU 104 - HN LYS+ 121 9.58 +/- 0.73 0.741% * 0.9679% (0.79 0.02 0.02) = 0.008% QG1 VAL 70 - HN LYS+ 121 9.50 +/- 0.52 0.737% * 0.6708% (0.55 0.02 0.02) = 0.006% HB3 LEU 63 - HN LYS+ 121 8.96 +/- 0.88 1.286% * 0.1507% (0.12 0.02 0.02) = 0.002% QG1 VAL 18 - HN LYS+ 121 14.89 +/- 0.65 0.049% * 0.5529% (0.45 0.02 0.02) = 0.000% QD1 LEU 71 - HN LYS+ 121 16.20 +/- 0.58 0.029% * 0.8758% (0.72 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.08 A, kept. Peak 613 (2.04, 7.43, 118.69 ppm): 11 chemical-shift based assignments, quality = 0.905, support = 5.1, residual support = 49.0: HB ILE 119 - HN ALA 120 2.55 +/- 0.13 99.981% * 97.5080% (0.90 5.10 49.01) = 100.000% kept HB2 LYS+ 111 - HN ALA 120 12.07 +/- 0.67 0.010% * 0.1205% (0.28 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 120 14.33 +/- 0.77 0.004% * 0.3260% (0.77 0.02 0.02) = 0.000% HB3 PRO 68 - HN ALA 120 16.44 +/- 1.68 0.002% * 0.2367% (0.56 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 120 16.68 +/- 0.34 0.001% * 0.1750% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 120 19.72 +/- 0.44 0.001% * 0.2982% (0.71 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ALA 120 21.86 +/- 0.82 0.000% * 0.3894% (0.92 0.02 0.02) = 0.000% HB2 GLN 30 - HN ALA 120 22.54 +/- 0.66 0.000% * 0.3825% (0.90 0.02 0.02) = 0.000% HG3 GLN 30 - HN ALA 120 24.15 +/- 0.75 0.000% * 0.3692% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - HN ALA 120 19.50 +/- 0.79 0.001% * 0.0973% (0.23 0.02 0.02) = 0.000% HB2 GLN 17 - HN ALA 120 19.56 +/- 0.77 0.001% * 0.0973% (0.23 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 614 (1.49, 7.43, 118.69 ppm): 9 chemical-shift based assignments, quality = 0.486, support = 3.48, residual support = 12.0: O QB ALA 120 - HN ALA 120 2.05 +/- 0.09 99.798% * 95.4307% (0.49 3.48 12.04) = 99.999% kept HD2 LYS+ 121 - HN ALA 120 6.70 +/- 1.11 0.128% * 0.5482% (0.49 0.02 2.42) = 0.001% HG LEU 115 - HN ALA 120 7.35 +/- 0.55 0.059% * 0.5482% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 120 10.26 +/- 0.92 0.007% * 0.2062% (0.18 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 120 13.84 +/- 0.51 0.001% * 0.7963% (0.71 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 120 11.58 +/- 2.43 0.005% * 0.1608% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 120 14.89 +/- 0.89 0.001% * 0.6320% (0.56 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 120 19.12 +/- 0.41 0.000% * 0.9619% (0.85 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 120 22.03 +/- 0.55 0.000% * 0.7157% (0.63 0.02 0.02) = 0.000% Distance limit 2.86 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 = 5.75, residual support = 49.0: QG2 ILE 119 - HN ALA 120 3.17 +/- 0.27 99.378% * 96.6858% (0.49 5.75 49.01) = 99.997% kept QD1 LEU 67 - HN ALA 120 8.90 +/- 2.32 0.500% * 0.5117% (0.74 0.02 0.02) = 0.003% QD2 LEU 40 - HN ALA 120 10.85 +/- 0.41 0.071% * 0.4884% (0.71 0.02 0.02) = 0.000% QG2 ILE 103 - HN ALA 120 12.61 +/- 0.43 0.029% * 0.5731% (0.83 0.02 0.02) = 0.000% QD1 ILE 103 - HN ALA 120 14.80 +/- 1.12 0.013% * 0.4640% (0.67 0.02 0.02) = 0.000% QD2 LEU 71 - HN ALA 120 16.68 +/- 0.48 0.005% * 0.5338% (0.77 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ALA 120 20.00 +/- 0.67 0.002% * 0.6167% (0.89 0.02 0.02) = 0.000% HB VAL 75 - HN ALA 120 20.24 +/- 0.61 0.002% * 0.1265% (0.18 0.02 0.02) = 0.000% Distance limit 3.72 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 = 3.05, residual support = 16.2: O QB SER 117 - HN SER 117 2.20 +/- 0.13 99.896% * 84.4814% (0.25 3.05 16.22) = 99.998% kept HA ALA 120 - HN SER 117 7.63 +/- 0.21 0.062% * 2.1039% (0.95 0.02 5.51) = 0.002% HA LYS+ 121 - HN SER 117 8.25 +/- 0.25 0.039% * 1.2592% (0.57 0.02 0.02) = 0.001% HB THR 94 - HN SER 117 14.66 +/- 0.33 0.001% * 1.4388% (0.65 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 117 18.20 +/- 0.50 0.000% * 2.0531% (0.92 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 117 22.56 +/- 0.75 0.000% * 2.1464% (0.97 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 117 19.08 +/- 0.50 0.000% * 0.7587% (0.34 0.02 0.02) = 0.000% QB SER 85 - HN SER 117 23.06 +/- 0.38 0.000% * 2.1464% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HN SER 117 21.21 +/- 0.34 0.000% * 1.0826% (0.49 0.02 0.02) = 0.000% QB SER 48 - HN SER 117 23.30 +/- 0.37 0.000% * 1.6997% (0.76 0.02 0.02) = 0.000% HA ALA 88 - HN SER 117 21.08 +/- 0.52 0.000% * 0.3895% (0.18 0.02 0.02) = 0.000% HA GLN 32 - HN SER 117 28.26 +/- 0.32 0.000% * 0.4402% (0.20 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.385, support = 5.16, residual support = 28.4: HG3 GLN 116 - HN SER 117 4.95 +/- 0.07 44.220% * 69.0175% (0.49 5.04 28.45) = 64.866% kept HG2 GLN 116 - HN SER 117 4.77 +/- 0.08 55.152% * 29.9711% (0.20 5.38 28.45) = 35.132% kept HB3 PHE 95 - HN SER 117 10.11 +/- 0.28 0.617% * 0.1404% (0.25 0.02 0.02) = 0.002% HB3 TRP 87 - HN SER 117 19.94 +/- 0.35 0.010% * 0.3189% (0.57 0.02 0.02) = 0.000% HG2 GLU- 25 - HN SER 117 32.70 +/- 0.45 0.001% * 0.5521% (0.98 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.18 A, kept. Peak 618 (2.36, 8.66, 115.11 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 4.88, residual support = 28.4: HB2 GLN 116 - HN SER 117 2.73 +/- 0.07 99.983% * 98.7703% (0.97 4.88 28.45) = 100.000% kept HB3 PHE 97 - HN SER 117 12.66 +/- 0.29 0.010% * 0.4194% (1.00 0.02 0.02) = 0.000% HB2 PRO 58 - HN SER 117 13.66 +/- 0.46 0.007% * 0.3046% (0.73 0.02 0.02) = 0.000% HB2 GLU- 100 - HN SER 117 23.19 +/- 0.97 0.000% * 0.3762% (0.90 0.02 0.02) = 0.000% QG GLU- 79 - HN SER 117 25.24 +/- 1.12 0.000% * 0.1295% (0.31 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 620 (2.53, 8.17, 116.99 ppm): 3 chemical-shift based assignments, quality = 0.726, support = 7.05, residual support = 111.9: HG2 GLN 116 - HN GLN 116 2.82 +/- 0.25 99.910% * 99.4068% (0.73 7.05 111.86) = 100.000% kept HB3 PHE 95 - HN GLN 116 9.28 +/- 0.29 0.090% * 0.3111% (0.80 0.02 0.02) = 0.000% HG2 GLU- 25 - HN GLN 116 31.98 +/- 0.48 0.000% * 0.2821% (0.73 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 621 (2.37, 8.17, 116.99 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 6.99, residual support = 111.9: O HB2 GLN 116 - HN GLN 116 2.22 +/- 0.07 99.992% * 99.0770% (0.98 6.99 111.86) = 100.000% kept HB2 PRO 58 - HN GLN 116 11.28 +/- 0.54 0.006% * 0.1297% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLN 116 13.38 +/- 0.29 0.002% * 0.2595% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLN 116 24.27 +/- 0.84 0.000% * 0.2894% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HN GLN 116 23.77 +/- 1.11 0.000% * 0.1638% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HN GLN 116 26.64 +/- 0.59 0.000% * 0.0805% (0.28 0.02 0.02) = 0.000% Distance limit 3.02 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 = 0.797, support = 7.44, residual support = 91.4: HB2 LEU 115 - HN GLN 116 3.19 +/- 0.31 92.454% * 66.7523% (0.80 7.54 94.14) = 97.039% kept QB GLU- 114 - HN GLN 116 5.21 +/- 0.22 5.814% * 32.3771% (0.69 4.26 0.35) = 2.960% kept HB2 LYS+ 111 - HN GLN 116 6.45 +/- 0.62 1.612% * 0.0341% (0.15 0.02 0.02) = 0.001% HG3 PRO 58 - HN GLN 116 10.36 +/- 0.55 0.100% * 0.1848% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - HN GLN 116 15.22 +/- 1.24 0.010% * 0.0910% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLN 116 19.22 +/- 1.43 0.002% * 0.1848% (0.84 0.02 0.02) = 0.000% HB ILE 19 - HN GLN 116 21.48 +/- 0.40 0.001% * 0.1691% (0.76 0.02 0.02) = 0.000% HB VAL 18 - HN GLN 116 17.41 +/- 1.14 0.004% * 0.0438% (0.20 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLN 116 20.54 +/- 0.90 0.002% * 0.0438% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLN 116 21.93 +/- 0.81 0.001% * 0.0438% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 116 31.32 +/- 0.54 0.000% * 0.0755% (0.34 0.02 0.02) = 0.000% Distance limit 3.37 A violated in 0 structures by 0.03 A, kept. Peak 623 (1.46, 8.17, 116.99 ppm): 10 chemical-shift based assignments, quality = 0.802, support = 8.53, residual support = 94.1: HG LEU 115 - HN GLN 116 2.92 +/- 1.09 74.343% * 43.3743% (0.73 8.65 94.14) = 70.279% kept HB3 LEU 115 - HN GLN 116 3.96 +/- 0.39 24.379% * 55.9290% (0.98 8.26 94.14) = 29.718% kept QB ALA 120 - HN GLN 116 6.56 +/- 0.30 1.221% * 0.1003% (0.73 0.02 0.02) = 0.003% QG LYS+ 66 - HN GLN 116 11.74 +/- 0.70 0.032% * 0.0518% (0.38 0.02 0.02) = 0.000% HG LEU 67 - HN GLN 116 15.38 +/- 2.13 0.010% * 0.1381% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HN GLN 116 16.08 +/- 0.29 0.005% * 0.1354% (0.98 0.02 0.02) = 0.000% HB3 LEU 40 - HN GLN 116 17.29 +/- 0.40 0.003% * 0.0672% (0.49 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 116 16.20 +/- 0.86 0.005% * 0.0308% (0.22 0.02 0.02) = 0.000% HG LEU 73 - HN GLN 116 19.57 +/- 0.48 0.002% * 0.0782% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN GLN 116 22.56 +/- 1.67 0.001% * 0.0949% (0.69 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 624 (0.45, 8.17, 116.99 ppm): 2 chemical-shift based assignments, quality = 0.487, support = 7.61, residual support = 94.1: QD1 LEU 115 - HN GLN 116 3.73 +/- 0.71 99.980% * 99.6304% (0.49 7.61 94.14) = 100.000% kept QG1 VAL 75 - HN GLN 116 16.42 +/- 0.77 0.020% * 0.3696% (0.69 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 625 (0.58, 8.17, 116.99 ppm): 9 chemical-shift based assignments, quality = 0.566, support = 10.0, residual support = 94.1: QD2 LEU 115 - HN GLN 116 2.53 +/- 0.25 99.646% * 98.5890% (0.57 10.00 94.14) = 99.999% kept QD1 LEU 63 - HN GLN 116 7.28 +/- 0.64 0.215% * 0.3124% (0.90 0.02 0.02) = 0.001% QD2 LEU 63 - HN GLN 116 8.03 +/- 0.78 0.128% * 0.2910% (0.84 0.02 0.02) = 0.000% QD1 LEU 104 - HN GLN 116 14.14 +/- 0.52 0.004% * 0.1075% (0.31 0.02 0.02) = 0.000% QD1 LEU 73 - HN GLN 116 17.86 +/- 0.43 0.001% * 0.3124% (0.90 0.02 0.02) = 0.000% QD2 LEU 98 - HN GLN 116 14.46 +/- 0.58 0.003% * 0.0538% (0.15 0.02 0.02) = 0.000% QG2 VAL 41 - HN GLN 116 16.37 +/- 0.40 0.002% * 0.0969% (0.28 0.02 0.02) = 0.000% QD2 LEU 80 - HN GLN 116 20.99 +/- 0.47 0.000% * 0.1833% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN GLN 116 20.14 +/- 1.40 0.001% * 0.0538% (0.15 0.02 0.02) = 0.000% Distance limit 4.21 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 = 0.724, support = 1.49, residual support = 14.5: QD1 ILE 119 - HN GLN 116 4.79 +/- 0.14 75.249% * 95.8765% (0.73 1.50 14.56) = 99.748% kept HG3 LYS+ 112 - HN GLN 116 5.96 +/- 0.57 23.073% * 0.6613% (0.38 0.02 0.02) = 0.211% QG2 VAL 108 - HN GLN 116 9.40 +/- 0.96 1.596% * 1.7619% (1.00 0.02 0.02) = 0.039% HB2 LEU 104 - HN GLN 116 14.95 +/- 0.38 0.083% * 1.7004% (0.97 0.02 0.02) = 0.002% Distance limit 4.82 A violated in 0 structures by 0.04 A, kept. Peak 627 (3.45, 8.40, 122.87 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 0.75, residual support = 2.21: HA LYS+ 112 - HN LEU 115 3.20 +/- 0.17 99.971% * 94.6610% (0.90 0.75 2.21) = 99.999% kept HB2 HIS 122 - HN LEU 115 13.50 +/- 0.26 0.019% * 2.8147% (1.00 0.02 0.02) = 0.001% HB THR 46 - HN LEU 115 14.96 +/- 0.38 0.010% * 2.5243% (0.90 0.02 0.02) = 0.000% Distance limit 4.28 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 = 0.219, support = 0.0196, residual support = 92.5: HB2 GLN 116 - HN LEU 115 4.64 +/- 0.08 99.277% * 8.0423% (0.22 0.02 94.14) = 98.250% kept HB2 PRO 58 - HN LEU 115 12.34 +/- 0.52 0.290% * 28.9252% (0.80 0.02 0.02) = 1.033% HB3 PHE 97 - HN LEU 115 12.47 +/- 0.31 0.267% * 12.3219% (0.34 0.02 0.02) = 0.405% HG2 PRO 52 - HN LEU 115 13.77 +/- 0.51 0.150% * 16.1952% (0.45 0.02 0.02) = 0.299% HB2 GLU- 79 - HN LEU 115 22.74 +/- 1.09 0.008% * 5.5736% (0.15 0.02 0.02) = 0.005% HB2 GLU- 100 - HN LEU 115 23.37 +/- 0.88 0.006% * 5.5736% (0.15 0.02 0.02) = 0.004% HG3 GLU- 25 - HN LEU 115 31.40 +/- 0.54 0.001% * 23.3683% (0.65 0.02 0.02) = 0.003% Distance limit 4.27 A violated in 15 structures by 0.36 A, eliminated. Peak unassigned. Peak 629 (1.99, 8.40, 122.87 ppm): 11 chemical-shift based assignments, quality = 0.795, support = 7.04, residual support = 217.1: O HB2 LEU 115 - HN LEU 115 2.07 +/- 0.11 90.096% * 61.6516% (0.80 7.15 227.99) = 94.810% kept QB GLU- 114 - HN LEU 115 3.23 +/- 0.33 8.106% * 37.5004% (0.69 5.07 18.04) = 5.189% kept HB2 LYS+ 111 - HN LEU 115 4.24 +/- 0.56 1.792% * 0.0332% (0.15 0.02 0.02) = 0.001% HG3 PRO 58 - HN LEU 115 11.25 +/- 0.58 0.004% * 0.1800% (0.84 0.02 0.02) = 0.000% HB2 LEU 67 - HN LEU 115 15.78 +/- 1.26 0.001% * 0.0886% (0.41 0.02 0.02) = 0.000% HG2 PRO 68 - HN LEU 115 20.36 +/- 1.36 0.000% * 0.1800% (0.84 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 115 20.82 +/- 0.42 0.000% * 0.1647% (0.76 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 115 17.22 +/- 1.14 0.000% * 0.0426% (0.20 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 115 20.74 +/- 0.82 0.000% * 0.0426% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 115 22.13 +/- 0.80 0.000% * 0.0426% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 115 29.70 +/- 0.58 0.000% * 0.0735% (0.34 0.02 0.02) = 0.000% Distance limit 2.88 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 = 0.91, support = 7.3, residual support = 228.0: O HB3 LEU 115 - HN LEU 115 3.12 +/- 0.28 66.235% * 56.6120% (0.98 7.27 227.99) = 72.411% kept HG LEU 115 - HN LEU 115 3.74 +/- 0.58 33.547% * 42.5861% (0.73 7.38 227.99) = 27.588% kept QB ALA 120 - HN LEU 115 8.21 +/- 0.24 0.191% * 0.1154% (0.73 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 115 13.16 +/- 0.68 0.012% * 0.0597% (0.38 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 115 16.10 +/- 2.11 0.004% * 0.1590% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 115 15.68 +/- 0.41 0.004% * 0.1558% (0.98 0.02 0.02) = 0.000% HB3 LEU 40 - HN LEU 115 17.09 +/- 0.37 0.002% * 0.0774% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 115 18.60 +/- 0.54 0.001% * 0.0900% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 115 16.70 +/- 0.86 0.003% * 0.0354% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 115 21.28 +/- 1.68 0.001% * 0.1092% (0.69 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 631 (1.14, 8.40, 122.87 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 0.75, residual support = 2.59: QG2 VAL 107 - HN LEU 115 3.14 +/- 0.25 96.595% * 84.9928% (0.53 0.75 2.59) = 99.942% kept HG13 ILE 119 - HN LEU 115 7.01 +/- 0.66 0.920% * 3.1282% (0.73 0.02 11.53) = 0.035% HD3 LYS+ 112 - HN LEU 115 6.23 +/- 0.77 2.392% * 0.6647% (0.15 0.02 2.21) = 0.019% HG2 LYS+ 121 - HN LEU 115 10.56 +/- 0.60 0.081% * 3.2922% (0.76 0.02 0.02) = 0.003% QB ALA 20 - HN LEU 115 18.62 +/- 0.43 0.002% * 4.2983% (1.00 0.02 0.02) = 0.000% HG13 ILE 103 - HN LEU 115 14.86 +/- 0.54 0.009% * 0.6647% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN LEU 115 23.51 +/- 0.60 0.001% * 2.9591% (0.69 0.02 0.02) = 0.000% Distance limit 3.83 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 = 8.44, residual support = 228.0: QD2 LEU 115 - HN LEU 115 3.88 +/- 0.27 97.287% * 98.7389% (0.65 8.44 227.99) = 99.997% kept QD1 LEU 63 - HN LEU 115 7.36 +/- 0.55 2.450% * 0.1116% (0.31 0.02 0.02) = 0.003% QG2 ILE 89 - HN LEU 115 11.23 +/- 0.35 0.181% * 0.1233% (0.34 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 115 13.77 +/- 0.46 0.054% * 0.3243% (0.90 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 115 19.54 +/- 0.38 0.006% * 0.3420% (0.95 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 115 16.90 +/- 0.46 0.016% * 0.1116% (0.31 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 115 19.41 +/- 0.50 0.007% * 0.2484% (0.69 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.00 A, kept. Peak 633 (0.45, 8.40, 122.87 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 7.15, residual support = 228.0: QD1 LEU 115 - HN LEU 115 3.88 +/- 0.46 99.961% * 99.6708% (0.80 7.15 227.99) = 100.000% kept QG1 VAL 75 - HN LEU 115 14.83 +/- 0.71 0.039% * 0.3292% (0.95 0.02 0.02) = 0.000% Distance limit 4.49 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 = 0.571, support = 6.76, residual support = 138.0: O HB ILE 103 - HN ILE 103 2.09 +/- 0.06 88.720% * 38.5633% (0.53 6.73 137.99) = 83.554% kept HG12 ILE 103 - HN ILE 103 3.00 +/- 0.22 11.192% * 60.1699% (0.80 6.90 137.99) = 16.446% kept HB VAL 41 - HN ILE 103 8.92 +/- 1.34 0.020% * 0.1408% (0.65 0.02 0.02) = 0.000% QB LYS+ 106 - HN ILE 103 7.36 +/- 0.50 0.051% * 0.0431% (0.20 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ILE 103 8.94 +/- 0.14 0.015% * 0.0976% (0.45 0.02 5.31) = 0.000% QB LYS+ 33 - HN ILE 103 15.24 +/- 0.34 0.001% * 0.0743% (0.34 0.02 0.02) = 0.000% HG LEU 123 - HN ILE 103 20.65 +/- 0.67 0.000% * 0.2134% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HN ILE 103 18.39 +/- 0.39 0.000% * 0.0976% (0.45 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 103 21.25 +/- 1.77 0.000% * 0.1232% (0.57 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 103 18.98 +/- 0.65 0.000% * 0.0605% (0.28 0.02 0.02) = 0.000% QB LYS+ 81 - HN ILE 103 18.80 +/- 0.36 0.000% * 0.0485% (0.22 0.02 0.02) = 0.000% HB3 PRO 52 - HN ILE 103 24.53 +/- 0.34 0.000% * 0.2134% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HN ILE 103 20.48 +/- 0.29 0.000% * 0.0485% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ILE 103 29.52 +/- 0.70 0.000% * 0.1060% (0.49 0.02 0.02) = 0.000% Distance limit 2.87 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 = 138.0: HG13 ILE 103 - HN ILE 103 4.03 +/- 0.10 99.567% * 98.5442% (0.65 6.23 137.99) = 99.999% kept QG2 VAL 107 - HN ILE 103 12.61 +/- 0.27 0.110% * 0.4848% (0.99 0.02 0.02) = 0.001% HG2 LYS+ 121 - HN ILE 103 13.85 +/- 0.52 0.063% * 0.4721% (0.97 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 103 11.15 +/- 0.60 0.237% * 0.0857% (0.18 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 103 19.23 +/- 0.25 0.009% * 0.3164% (0.65 0.02 0.02) = 0.000% HG13 ILE 119 - HN ILE 103 17.48 +/- 0.51 0.015% * 0.0968% (0.20 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.10 A, kept. Peak 636 (0.98, 8.62, 122.05 ppm): 8 chemical-shift based assignments, quality = 0.829, support = 6.11, residual support = 138.0: QG2 ILE 103 - HN ILE 103 3.51 +/- 0.10 46.987% * 70.5516% (1.00 6.30 137.99) = 68.923% kept QD1 ILE 103 - HN ILE 103 3.42 +/- 0.59 52.419% * 28.5127% (0.45 5.68 137.99) = 31.074% kept QD2 LEU 40 - HN ILE 103 7.26 +/- 0.35 0.558% * 0.2160% (0.97 0.02 0.02) = 0.003% QD1 LEU 67 - HN ILE 103 13.64 +/- 1.32 0.015% * 0.2194% (0.98 0.02 0.02) = 0.000% QD2 LEU 71 - HN ILE 103 14.50 +/- 0.50 0.010% * 0.1267% (0.57 0.02 0.02) = 0.000% HB VAL 75 - HN ILE 103 15.91 +/- 0.33 0.005% * 0.0920% (0.41 0.02 0.02) = 0.000% QG2 ILE 119 - HN ILE 103 16.28 +/- 0.47 0.005% * 0.0622% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ILE 103 20.65 +/- 0.34 0.001% * 0.2194% (0.98 0.02 0.02) = 0.000% Distance limit 3.72 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 = 7.4, residual support = 218.7: HG LEU 104 - HN LEU 104 2.75 +/- 0.23 98.431% * 97.6102% (0.45 7.40 218.67) = 99.993% kept HG2 LYS+ 106 - HN LEU 104 6.41 +/- 0.97 1.500% * 0.4040% (0.69 0.02 0.02) = 0.006% HB3 LYS+ 121 - HN LEU 104 9.74 +/- 0.82 0.060% * 0.2637% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LEU 104 15.46 +/- 1.35 0.004% * 0.5829% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LEU 104 16.01 +/- 0.48 0.003% * 0.3330% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LEU 104 17.63 +/- 0.74 0.002% * 0.3567% (0.61 0.02 0.02) = 0.000% QG LYS+ 81 - HN LEU 104 19.44 +/- 0.45 0.001% * 0.4495% (0.76 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 638 (1.00, 9.38, 128.74 ppm): 7 chemical-shift based assignments, quality = 0.242, support = 7.26, residual support = 188.9: O HB2 LEU 104 - HN LEU 104 2.35 +/- 0.05 83.713% * 41.3915% (0.22 7.38 218.67) = 83.569% kept QG2 ILE 103 - HN LEU 104 3.27 +/- 0.10 11.878% * 57.2669% (0.34 6.66 37.37) = 16.405% kept QD2 LEU 40 - HN LEU 104 3.97 +/- 0.37 4.386% * 0.2453% (0.49 0.02 0.02) = 0.026% QD1 LEU 67 - HN LEU 104 10.16 +/- 1.49 0.018% * 0.2259% (0.45 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 104 14.78 +/- 0.40 0.001% * 0.4994% (0.99 0.02 0.02) = 0.000% QD1 ILE 119 - HN LEU 104 13.14 +/- 0.41 0.003% * 0.2453% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 104 18.39 +/- 0.34 0.000% * 0.1256% (0.25 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.794, support = 7.72, residual support = 206.0: QD2 LEU 104 - HN LEU 104 2.60 +/- 0.28 89.500% * 64.6833% (0.80 7.89 218.67) = 94.024% kept QD1 LEU 98 - HN LEU 104 3.94 +/- 0.63 10.491% * 35.0755% (0.69 4.99 6.98) = 5.976% kept QD1 ILE 19 - HN LEU 104 15.01 +/- 0.96 0.003% * 0.1325% (0.65 0.02 0.02) = 0.000% QG2 VAL 18 - HN LEU 104 13.97 +/- 0.44 0.004% * 0.0456% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 104 16.71 +/- 0.35 0.002% * 0.0632% (0.31 0.02 0.02) = 0.000% Distance limit 4.09 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 = 7.76, residual support = 60.9: HB2 PHE 97 - HN ASP- 105 1.96 +/- 0.12 99.821% * 98.8624% (0.69 7.76 60.90) = 100.000% kept QE LYS+ 106 - HN ASP- 105 6.21 +/- 0.64 0.137% * 0.0925% (0.25 0.02 20.40) = 0.000% QE LYS+ 99 - HN ASP- 105 8.47 +/- 0.57 0.020% * 0.3328% (0.90 0.02 0.02) = 0.000% QE LYS+ 102 - HN ASP- 105 8.37 +/- 0.70 0.020% * 0.1526% (0.41 0.02 0.02) = 0.000% QE LYS+ 38 - HN ASP- 105 15.38 +/- 0.48 0.000% * 0.2401% (0.65 0.02 0.02) = 0.000% HB3 TRP 27 - HN ASP- 105 15.98 +/- 0.51 0.000% * 0.2695% (0.73 0.02 0.02) = 0.000% HB3 PHE 60 - HN ASP- 105 13.07 +/- 0.81 0.001% * 0.0502% (0.14 0.02 0.02) = 0.000% Distance limit 3.53 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 = 60.9: HB3 PHE 97 - HN ASP- 105 2.62 +/- 0.23 99.973% * 98.6881% (0.90 5.49 60.90) = 100.000% kept HB2 GLU- 100 - HN ASP- 105 11.16 +/- 0.92 0.020% * 0.4009% (1.00 0.02 0.02) = 0.000% HB2 GLN 116 - HN ASP- 105 15.16 +/- 0.36 0.003% * 0.3929% (0.98 0.02 0.02) = 0.000% QG GLN 32 - HN ASP- 105 16.59 +/- 0.61 0.002% * 0.1115% (0.28 0.02 0.02) = 0.000% QG GLU- 79 - HN ASP- 105 20.31 +/- 1.04 0.001% * 0.2269% (0.57 0.02 0.02) = 0.000% HB2 PRO 58 - HN ASP- 105 19.58 +/- 0.31 0.001% * 0.1797% (0.45 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 642 (2.24, 7.80, 116.22 ppm): 11 chemical-shift based assignments, quality = 0.801, support = 4.5, residual support = 39.8: O HB2 ASP- 105 - HN ASP- 105 3.93 +/- 0.04 99.493% * 97.3577% (0.80 4.50 39.79) = 99.999% kept HG12 ILE 119 - HN ASP- 105 12.15 +/- 0.59 0.119% * 0.3708% (0.69 0.02 0.02) = 0.000% HG2 GLU- 100 - HN ASP- 105 11.62 +/- 0.51 0.155% * 0.2627% (0.49 0.02 0.02) = 0.000% HB3 PHE 72 - HN ASP- 105 13.09 +/- 0.66 0.078% * 0.1501% (0.28 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ASP- 105 12.61 +/- 0.37 0.092% * 0.1068% (0.20 0.02 0.02) = 0.000% QG GLN 90 - HN ASP- 105 15.49 +/- 0.56 0.027% * 0.1841% (0.34 0.02 0.02) = 0.000% HG3 MET 92 - HN ASP- 105 19.39 +/- 0.47 0.007% * 0.5398% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ASP- 105 19.88 +/- 0.41 0.006% * 0.5291% (0.98 0.02 0.02) = 0.000% HB3 ASP- 76 - HN ASP- 105 20.78 +/- 0.32 0.005% * 0.3056% (0.57 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 105 17.60 +/- 1.25 0.014% * 0.0731% (0.14 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 105 21.08 +/- 1.35 0.005% * 0.1202% (0.22 0.02 0.02) = 0.000% Distance limit 4.39 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 = 0.778, support = 4.41, residual support = 38.6: O HB3 ASP- 105 - HN ASP- 105 2.99 +/- 0.10 92.394% * 40.9794% (0.76 4.39 39.79) = 93.664% kept QB LYS+ 106 - HN ASP- 105 5.02 +/- 0.22 4.470% * 57.1805% (0.98 4.78 20.40) = 6.323% kept HB ILE 103 - HN ASP- 105 5.33 +/- 0.21 3.103% * 0.1678% (0.69 0.02 5.31) = 0.013% HB3 LYS+ 38 - HN ASP- 105 14.32 +/- 0.65 0.008% * 0.1774% (0.73 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 105 15.59 +/- 0.29 0.005% * 0.2119% (0.87 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 105 15.04 +/- 0.51 0.006% * 0.1285% (0.53 0.02 0.02) = 0.000% HB ILE 56 - HN ASP- 105 16.65 +/- 0.40 0.003% * 0.2119% (0.87 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 105 17.31 +/- 1.80 0.003% * 0.1580% (0.65 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 105 18.48 +/- 0.55 0.002% * 0.2255% (0.92 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 105 19.26 +/- 0.34 0.001% * 0.2357% (0.97 0.02 0.02) = 0.000% HB2 MET 92 - HN ASP- 105 17.33 +/- 0.54 0.003% * 0.0917% (0.38 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASP- 105 18.34 +/- 0.36 0.002% * 0.0544% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 105 25.05 +/- 0.66 0.000% * 0.1774% (0.73 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.552, support = 5.46, residual support = 29.0: HG LEU 104 - HN ASP- 105 4.59 +/- 0.13 52.923% * 51.8416% (0.45 6.63 35.59) = 56.677% kept HG2 LYS+ 106 - HN ASP- 105 4.79 +/- 0.72 44.630% * 46.9810% (0.69 3.92 20.40) = 43.314% kept HB3 LYS+ 121 - HN ASP- 105 7.97 +/- 0.74 2.309% * 0.1563% (0.45 0.02 0.02) = 0.007% HB3 LYS+ 111 - HN ASP- 105 13.56 +/- 0.35 0.079% * 0.1974% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN ASP- 105 16.97 +/- 1.33 0.023% * 0.3456% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ASP- 105 16.66 +/- 0.75 0.024% * 0.2115% (0.61 0.02 0.02) = 0.000% QG LYS+ 81 - HN ASP- 105 19.06 +/- 0.46 0.010% * 0.2665% (0.76 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 645 (1.00, 7.80, 116.22 ppm): 7 chemical-shift based assignments, quality = 0.275, support = 4.94, residual support = 22.2: HB2 LEU 104 - HN ASP- 105 2.76 +/- 0.15 45.168% * 58.2103% (0.22 6.55 35.59) = 55.846% kept QG2 ILE 103 - HN ASP- 105 2.68 +/- 0.25 52.385% * 39.6643% (0.34 2.91 5.31) = 44.134% kept QD2 LEU 40 - HN ASP- 105 4.51 +/- 0.35 2.402% * 0.3886% (0.49 0.02 0.02) = 0.020% QD1 LEU 67 - HN ASP- 105 9.71 +/- 1.73 0.034% * 0.3579% (0.45 0.02 0.02) = 0.000% QD1 ILE 119 - HN ASP- 105 11.50 +/- 0.42 0.008% * 0.3886% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HN ASP- 105 14.28 +/- 0.42 0.002% * 0.7912% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN ASP- 105 17.67 +/- 0.37 0.001% * 0.1991% (0.25 0.02 0.02) = 0.000% Distance limit 3.20 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 = 3.62, residual support = 20.4: HB2 ASP- 105 - HN LYS+ 106 2.55 +/- 0.11 99.867% * 97.7008% (0.98 3.62 20.40) = 100.000% kept HB2 MET 96 - HN LYS+ 106 8.06 +/- 0.22 0.104% * 0.1701% (0.31 0.02 2.30) = 0.000% HG12 ILE 119 - HN LYS+ 106 10.59 +/- 0.52 0.021% * 0.2266% (0.41 0.02 0.02) = 0.000% HG2 GLU- 100 - HN LYS+ 106 15.91 +/- 0.52 0.002% * 0.4213% (0.76 0.02 0.02) = 0.000% HG3 MET 92 - HN LYS+ 106 16.68 +/- 0.65 0.001% * 0.4943% (0.90 0.02 0.02) = 0.000% QG GLN 90 - HN LYS+ 106 14.34 +/- 0.92 0.004% * 0.0850% (0.15 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LYS+ 106 20.79 +/- 0.31 0.000% * 0.4604% (0.84 0.02 0.02) = 0.000% HB2 GLU- 29 - HN LYS+ 106 22.88 +/- 0.46 0.000% * 0.4414% (0.80 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.938, support = 4.83, residual support = 108.5: O QB LYS+ 106 - HN LYS+ 106 3.11 +/- 0.24 68.789% * 63.3466% (0.98 5.13 130.04) = 80.308% kept HB3 ASP- 105 - HN LYS+ 106 3.60 +/- 0.18 30.743% * 34.7538% (0.76 3.61 20.40) = 19.691% kept HB ILE 103 - HN LYS+ 106 7.28 +/- 0.30 0.441% * 0.1732% (0.69 0.02 0.02) = 0.001% HB ILE 56 - HN LYS+ 106 14.30 +/- 0.51 0.008% * 0.2187% (0.87 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 106 14.65 +/- 0.63 0.007% * 0.0946% (0.38 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 106 17.04 +/- 0.72 0.003% * 0.2328% (0.92 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 106 19.06 +/- 0.45 0.001% * 0.2434% (0.97 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 106 18.96 +/- 0.27 0.001% * 0.2187% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 106 18.58 +/- 0.63 0.002% * 0.1831% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 106 18.12 +/- 0.52 0.002% * 0.1327% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 106 19.77 +/- 1.74 0.001% * 0.1631% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 106 17.22 +/- 0.43 0.002% * 0.0561% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 106 23.00 +/- 0.88 0.000% * 0.1831% (0.73 0.02 0.02) = 0.000% Distance limit 3.34 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 = 2.23, residual support = 2.23: QG2 THR 118 - HN LYS+ 106 4.32 +/- 0.28 100.000% *100.0000% (0.53 2.23 2.23) = 100.000% kept Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 651 (3.20, 9.57, 125.50 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 2.31, residual support = 36.5: HB2 PHE 95 - HN VAL 107 3.18 +/- 0.31 100.000% *100.0000% (1.00 2.31 36.50) = 100.000% kept Distance limit 4.37 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 = 53.5: O HB VAL 107 - HN VAL 107 2.50 +/- 0.40 99.932% * 98.4307% (0.99 3.33 53.48) = 100.000% kept HB3 PHE 45 - HN VAL 107 10.21 +/- 0.22 0.040% * 0.4093% (0.69 0.02 0.02) = 0.000% QE LYS+ 112 - HN VAL 107 11.29 +/- 0.61 0.025% * 0.4093% (0.69 0.02 0.02) = 0.000% QG GLU- 79 - HN VAL 107 17.92 +/- 0.99 0.002% * 0.2236% (0.38 0.02 0.02) = 0.000% QG GLN 32 - HN VAL 107 19.65 +/- 0.77 0.001% * 0.4093% (0.69 0.02 0.02) = 0.000% HG2 GLU- 29 - HN VAL 107 23.53 +/- 0.33 0.000% * 0.1179% (0.20 0.02 0.02) = 0.000% Distance limit 3.70 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 = 4.27, residual support = 19.8: QB LYS+ 106 - HN VAL 107 3.21 +/- 0.11 96.327% * 94.4516% (0.53 4.27 19.84) = 99.991% kept HB3 ASP- 105 - HN VAL 107 5.72 +/- 0.30 3.320% * 0.2096% (0.25 0.02 0.02) = 0.008% HB ILE 56 - HN VAL 107 10.65 +/- 0.49 0.077% * 0.7759% (0.92 0.02 0.02) = 0.001% HB2 MET 92 - HN VAL 107 10.93 +/- 0.60 0.065% * 0.7538% (0.90 0.02 0.02) = 0.001% HB ILE 103 - HN VAL 107 9.41 +/- 0.44 0.165% * 0.1663% (0.20 0.02 0.02) = 0.000% HB3 PRO 58 - HN VAL 107 14.79 +/- 0.44 0.011% * 0.6103% (0.73 0.02 0.02) = 0.000% HB3 GLN 90 - HN VAL 107 13.83 +/- 0.58 0.016% * 0.3455% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HN VAL 107 16.78 +/- 0.51 0.005% * 0.8238% (0.98 0.02 0.02) = 0.000% QB LYS+ 81 - HN VAL 107 16.32 +/- 0.44 0.006% * 0.4091% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN VAL 107 20.22 +/- 0.58 0.002% * 0.8330% (0.99 0.02 0.02) = 0.000% QB LYS+ 33 - HN VAL 107 18.53 +/- 0.28 0.003% * 0.2867% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 107 19.22 +/- 0.82 0.002% * 0.1871% (0.22 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 107 19.94 +/- 1.51 0.002% * 0.1472% (0.18 0.02 0.02) = 0.000% Distance limit 3.92 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 = 53.5: QG1 VAL 107 - HN VAL 107 3.01 +/- 0.40 99.784% * 89.8522% (0.20 3.52 53.48) = 99.996% kept HG13 ILE 119 - HN VAL 107 9.56 +/- 0.55 0.118% * 2.5540% (0.99 0.02 0.02) = 0.003% HG2 LYS+ 121 - HN VAL 107 10.79 +/- 0.59 0.061% * 0.6425% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 107 13.00 +/- 1.11 0.020% * 1.5629% (0.61 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 107 16.64 +/- 0.52 0.004% * 2.5711% (1.00 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 107 15.89 +/- 0.36 0.005% * 1.5629% (0.61 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 107 16.25 +/- 1.38 0.006% * 1.2543% (0.49 0.02 0.02) = 0.000% Distance limit 3.71 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 = 60.5: O HB VAL 108 - HN VAL 108 2.43 +/- 0.11 99.966% * 96.9662% (0.95 3.76 60.49) = 100.000% kept HB2 PRO 93 - HN VAL 108 10.59 +/- 0.58 0.017% * 0.5156% (0.95 0.02 0.02) = 0.000% HB ILE 119 - HN VAL 108 11.98 +/- 0.60 0.008% * 0.4165% (0.76 0.02 0.02) = 0.000% HG3 PRO 52 - HN VAL 108 12.60 +/- 0.50 0.006% * 0.0954% (0.18 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN VAL 108 17.09 +/- 0.44 0.001% * 0.5342% (0.98 0.02 0.02) = 0.000% HG2 PRO 58 - HN VAL 108 14.10 +/- 0.42 0.003% * 0.0954% (0.18 0.02 0.02) = 0.000% HB2 GLN 30 - HN VAL 108 21.45 +/- 0.63 0.000% * 0.4165% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN VAL 108 22.01 +/- 0.54 0.000% * 0.3744% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HN VAL 108 22.78 +/- 0.83 0.000% * 0.2443% (0.45 0.02 0.02) = 0.000% HB3 PRO 68 - HN VAL 108 23.96 +/- 0.84 0.000% * 0.0841% (0.15 0.02 0.02) = 0.000% HB2 GLU- 14 - HN VAL 108 27.90 +/- 1.36 0.000% * 0.1213% (0.22 0.02 0.02) = 0.000% HG2 MET 11 - HN VAL 108 37.32 +/- 1.85 0.000% * 0.1359% (0.25 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 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 2.71 +/- 0.35 99.932% * 91.5329% (0.28 2.97 9.35) = 99.999% kept HG13 ILE 119 - HN VAL 108 11.00 +/- 0.54 0.027% * 2.1002% (0.95 0.02 0.02) = 0.001% HD3 LYS+ 112 - HN VAL 108 11.56 +/- 0.91 0.023% * 0.7573% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN VAL 108 12.15 +/- 0.89 0.014% * 1.0807% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HN VAL 108 18.29 +/- 0.39 0.001% * 1.9258% (0.87 0.02 0.02) = 0.000% HB3 LEU 31 - HN VAL 108 20.72 +/- 0.60 0.001% * 2.0495% (0.92 0.02 0.02) = 0.000% QG1 VAL 24 - HN VAL 108 18.56 +/- 1.44 0.001% * 0.5536% (0.25 0.02 0.02) = 0.000% Distance limit 3.60 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 = 9.28: QG1 VAL 107 - HN VAL 108 3.77 +/- 0.26 99.722% * 8.8393% (0.25 0.02 9.35) = 99.220% kept HG3 LYS+ 112 - HN VAL 108 10.99 +/- 0.95 0.204% * 21.5009% (0.61 0.02 0.02) = 0.494% HG LEU 63 - HN VAL 108 12.97 +/- 0.53 0.065% * 34.2108% (0.97 0.02 0.02) = 0.250% QG2 VAL 24 - HN VAL 108 18.23 +/- 0.66 0.009% * 35.4490% (1.00 0.02 0.02) = 0.036% Distance limit 3.47 A violated in 8 structures by 0.30 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 = 26.7: O HA VAL 75 - HN ASP- 76 2.26 +/- 0.03 99.998% * 98.7015% (0.69 4.64 26.74) = 100.000% kept HA ALA 61 - HN ASP- 76 14.60 +/- 0.37 0.001% * 0.4254% (0.69 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASP- 76 16.33 +/- 0.29 0.001% * 0.5717% (0.92 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASP- 76 22.64 +/- 0.75 0.000% * 0.3014% (0.49 0.02 0.02) = 0.000% Distance limit 2.97 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 = 3.7, residual support = 36.2: O HB2 ASP- 76 - HN ASP- 76 2.26 +/- 0.08 99.750% * 98.7687% (1.00 3.70 36.17) = 99.999% kept HB2 ASP- 78 - HN ASP- 76 6.24 +/- 0.43 0.248% * 0.3877% (0.73 0.02 4.31) = 0.001% HB2 ASN 28 - HN ASP- 76 14.15 +/- 0.46 0.002% * 0.0824% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 76 16.75 +/- 1.33 0.001% * 0.1189% (0.22 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 76 23.64 +/- 0.49 0.000% * 0.5234% (0.98 0.02 0.02) = 0.000% QE LYS+ 66 - HN ASP- 76 21.91 +/- 0.67 0.000% * 0.1189% (0.22 0.02 0.02) = 0.000% Distance limit 3.40 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 = 3.73, residual support = 36.2: O HB3 ASP- 76 - HN ASP- 76 3.16 +/- 0.20 99.219% * 89.6961% (0.28 3.73 36.17) = 99.991% kept QG GLN 90 - HN ASP- 76 9.04 +/- 1.95 0.471% * 1.1188% (0.65 0.02 0.02) = 0.006% HB2 ASP- 44 - HN ASP- 76 8.74 +/- 0.29 0.235% * 0.7754% (0.45 0.02 0.02) = 0.002% HB2 GLU- 29 - HN ASP- 76 13.52 +/- 0.76 0.018% * 1.6360% (0.95 0.02 0.02) = 0.000% HB3 PHE 72 - HN ASP- 76 12.67 +/- 0.64 0.026% * 0.9791% (0.57 0.02 0.02) = 0.000% HG3 MET 92 - HN ASP- 76 13.81 +/- 0.92 0.016% * 1.5002% (0.87 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 76 16.44 +/- 1.52 0.006% * 0.8418% (0.49 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 76 19.92 +/- 0.65 0.002% * 1.6360% (0.95 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 76 17.21 +/- 1.15 0.004% * 0.5899% (0.34 0.02 0.02) = 0.000% HB2 ASP- 105 - HN ASP- 76 19.41 +/- 0.24 0.002% * 0.8418% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HN ASP- 76 23.36 +/- 0.45 0.001% * 0.3850% (0.22 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 662 (0.45, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 4.97, residual support = 26.7: QG1 VAL 75 - HN ASP- 76 2.62 +/- 0.64 99.990% * 99.7156% (0.69 4.97 26.74) = 100.000% kept QD1 LEU 115 - HN ASP- 76 14.91 +/- 0.69 0.010% * 0.2844% (0.49 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 2 structures by 0.04 A, kept. Peak 663 (0.13, 9.10, 128.88 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 4.64, residual support = 26.7: QG2 VAL 75 - HN ASP- 76 3.77 +/- 0.27 99.923% * 99.6073% (0.98 4.64 26.74) = 100.000% kept QG2 VAL 42 - HN ASP- 76 12.75 +/- 0.71 0.077% * 0.3927% (0.90 0.02 0.02) = 0.000% Distance limit 4.36 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 = 9.36: O HA2 GLY 109 - HN GLY 109 2.66 +/- 0.16 99.959% * 94.2643% (0.43 2.20 9.36) = 99.999% kept HA ALA 84 - HN GLY 109 11.13 +/- 0.48 0.020% * 1.1542% (0.58 0.02 0.02) = 0.000% HA THR 118 - HN GLY 109 12.67 +/- 0.32 0.009% * 1.3100% (0.65 0.02 0.02) = 0.000% HA ILE 119 - HN GLY 109 14.38 +/- 0.41 0.004% * 1.4575% (0.73 0.02 0.02) = 0.000% HB2 TRP 49 - HN GLY 109 15.61 +/- 0.74 0.003% * 1.3941% (0.70 0.02 0.02) = 0.000% HA VAL 75 - HN GLY 109 14.17 +/- 0.44 0.005% * 0.4199% (0.21 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.697, support = 0.0198, residual support = 0.0198: HG3 LYS+ 111 - HN GLY 109 6.38 +/- 1.12 74.227% * 20.3763% (0.70 0.02 0.02) = 74.605% kept HG12 ILE 89 - HN GLY 109 7.91 +/- 0.67 23.101% * 21.3024% (0.73 0.02 0.02) = 24.274% kept HG2 LYS+ 74 - HN GLY 109 13.56 +/- 0.65 1.070% * 13.3882% (0.46 0.02 0.02) = 0.707% HD2 LYS+ 112 - HN GLY 109 12.97 +/- 0.95 1.358% * 4.3683% (0.15 0.02 0.02) = 0.293% HG LEU 71 - HN GLY 109 21.43 +/- 0.69 0.061% * 14.2794% (0.49 0.02 0.02) = 0.043% HG3 LYS+ 99 - HN GLY 109 20.97 +/- 0.64 0.062% * 12.4970% (0.43 0.02 0.02) = 0.038% HG13 ILE 19 - HN GLY 109 21.77 +/- 0.54 0.053% * 8.2844% (0.28 0.02 0.02) = 0.022% HB3 LEU 71 - HN GLY 109 20.67 +/- 0.85 0.067% * 5.5041% (0.19 0.02 0.02) = 0.018% Distance limit 4.58 A violated in 20 structures by 1.40 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 = 7.4: QG1 VAL 108 - HN GLY 109 2.44 +/- 0.36 99.992% * 98.9381% (0.65 3.09 7.40) = 100.000% kept QD1 LEU 40 - HN GLY 109 14.04 +/- 0.34 0.004% * 0.5069% (0.52 0.02 0.02) = 0.000% HB3 LEU 63 - HN GLY 109 15.15 +/- 0.44 0.003% * 0.2517% (0.26 0.02 0.02) = 0.000% QD2 LEU 67 - HN GLY 109 17.06 +/- 0.88 0.001% * 0.3034% (0.31 0.02 0.02) = 0.000% Distance limit 4.00 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 = 2.2, residual support = 6.47: O HA2 GLY 109 - HN ALA 110 2.63 +/- 0.34 99.970% * 94.2644% (0.57 2.20 6.47) = 100.000% kept HB2 TRP 49 - HN ALA 110 12.92 +/- 0.48 0.009% * 1.3941% (0.92 0.02 0.02) = 0.000% HA THR 118 - HN ALA 110 13.77 +/- 0.34 0.006% * 1.3100% (0.87 0.02 0.02) = 0.000% HA ILE 119 - HN ALA 110 14.42 +/- 0.34 0.005% * 1.4575% (0.97 0.02 0.02) = 0.000% HA ALA 84 - HN ALA 110 14.00 +/- 0.74 0.006% * 1.1542% (0.76 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 110 15.00 +/- 0.83 0.004% * 0.4199% (0.28 0.02 0.02) = 0.000% Distance limit 3.33 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 = 0.221, support = 0.744, residual support = 6.62: HG2 PRO 93 - HN ALA 110 3.27 +/- 0.59 93.196% * 54.6666% (0.22 0.75 6.68) = 99.176% kept HB3 PRO 52 - HN ALA 110 5.41 +/- 0.56 6.483% * 6.4182% (0.98 0.02 0.02) = 0.810% HG2 ARG+ 54 - HN ALA 110 11.73 +/- 1.07 0.076% * 3.1872% (0.49 0.02 0.02) = 0.005% QB LYS+ 106 - HN ALA 110 10.48 +/- 0.41 0.130% * 1.2958% (0.20 0.02 0.02) = 0.003% HB3 GLN 90 - HN ALA 110 11.99 +/- 0.93 0.057% * 1.8205% (0.28 0.02 0.02) = 0.002% HB3 ASP- 105 - HN ALA 110 14.41 +/- 0.57 0.019% * 2.9356% (0.45 0.02 0.02) = 0.001% HG12 ILE 103 - HN ALA 110 17.50 +/- 0.80 0.006% * 5.2431% (0.80 0.02 0.02) = 0.001% HG LEU 123 - HN ALA 110 19.50 +/- 0.79 0.003% * 6.4182% (0.98 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 110 15.69 +/- 0.83 0.013% * 1.4578% (0.22 0.02 0.02) = 0.000% QB LYS+ 66 - HN ALA 110 17.32 +/- 0.72 0.006% * 2.9356% (0.45 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 110 18.10 +/- 0.65 0.005% * 3.4450% (0.53 0.02 0.02) = 0.000% HB VAL 41 - HN ALA 110 19.42 +/- 1.04 0.003% * 4.2358% (0.65 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 110 25.24 +/- 1.05 0.001% * 3.7071% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 110 24.07 +/- 0.80 0.001% * 2.2335% (0.34 0.02 0.02) = 0.000% Distance limit 4.34 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 = 9.57: O QB ALA 110 - HN ALA 110 2.14 +/- 0.13 99.936% * 90.9400% (0.69 2.12 9.57) = 100.000% kept HB3 LEU 115 - HN ALA 110 7.79 +/- 0.68 0.059% * 0.5136% (0.41 0.02 0.02) = 0.000% QB ALA 61 - HN ALA 110 12.29 +/- 0.28 0.003% * 1.1204% (0.90 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 110 17.25 +/- 0.69 0.000% * 1.2383% (0.99 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 110 18.42 +/- 0.98 0.000% * 1.1204% (0.90 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 110 17.92 +/- 1.27 0.000% * 0.9072% (0.73 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 110 20.47 +/- 0.85 0.000% * 1.2246% (0.98 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 110 17.34 +/- 1.47 0.001% * 0.2781% (0.22 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 110 19.15 +/- 1.08 0.000% * 0.5136% (0.41 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 110 22.22 +/- 0.97 0.000% * 0.7578% (0.61 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 110 20.30 +/- 1.73 0.000% * 0.3856% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 110 23.97 +/- 1.50 0.000% * 1.0004% (0.80 0.02 0.02) = 0.000% Distance limit 3.09 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 = 0.998, support = 7.06, residual support = 313.3: O HB2 LYS+ 111 - HN LYS+ 111 3.35 +/- 0.47 89.541% * 98.2131% (1.00 7.06 313.33) = 99.983% kept QB GLU- 114 - HN LYS+ 111 5.12 +/- 0.63 10.346% * 0.1467% (0.53 0.02 4.88) = 0.017% HB ILE 119 - HN LYS+ 111 10.91 +/- 0.56 0.102% * 0.0695% (0.25 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 111 20.80 +/- 0.91 0.002% * 0.2733% (0.98 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 111 22.87 +/- 0.70 0.001% * 0.2733% (0.98 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 111 20.28 +/- 0.40 0.002% * 0.1250% (0.45 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 111 23.61 +/- 0.77 0.001% * 0.2501% (0.90 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 111 23.60 +/- 0.65 0.001% * 0.1467% (0.53 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 111 22.71 +/- 1.03 0.001% * 0.1047% (0.38 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 111 22.57 +/- 0.58 0.001% * 0.0695% (0.25 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 111 27.92 +/- 0.57 0.000% * 0.2419% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 111 25.31 +/- 0.52 0.001% * 0.0861% (0.31 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.02 A, kept. Peak 672 (1.52, 7.58, 125.75 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 5.17, residual support = 313.3: O HB3 LYS+ 111 - HN LYS+ 111 2.48 +/- 0.33 99.979% * 97.9626% (0.92 5.17 313.33) = 100.000% kept HB3 LYS+ 121 - HN LYS+ 111 13.13 +/- 0.71 0.007% * 0.4021% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN LYS+ 111 13.45 +/- 0.80 0.005% * 0.3679% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 111 14.04 +/- 1.74 0.006% * 0.1687% (0.41 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 111 17.33 +/- 0.82 0.001% * 0.3285% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 111 18.01 +/- 0.27 0.001% * 0.4021% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 111 18.11 +/- 0.45 0.001% * 0.1399% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 111 19.72 +/- 0.61 0.001% * 0.1141% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 111 25.68 +/- 1.16 0.000% * 0.1141% (0.28 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.02 A, kept. Peak 673 (1.22, 7.58, 125.75 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 6.54, residual support = 313.3: HG3 LYS+ 111 - HN LYS+ 111 3.48 +/- 0.42 98.919% * 98.8191% (0.92 6.54 313.33) = 99.999% kept HD2 LYS+ 112 - HN LYS+ 111 8.03 +/- 0.79 0.982% * 0.0648% (0.20 0.02 25.63) = 0.001% HG12 ILE 89 - HN LYS+ 111 12.46 +/- 0.65 0.065% * 0.3159% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN LYS+ 111 14.58 +/- 0.65 0.025% * 0.1986% (0.61 0.02 0.02) = 0.000% HG LEU 71 - HN LYS+ 111 22.13 +/- 0.56 0.002% * 0.2118% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN LYS+ 111 21.72 +/- 0.59 0.002% * 0.1853% (0.57 0.02 0.02) = 0.000% HG13 ILE 19 - HN LYS+ 111 22.14 +/- 0.61 0.002% * 0.1229% (0.38 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 111 21.27 +/- 0.89 0.002% * 0.0816% (0.25 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 5 structures by 0.21 A, kept. Peak 674 (0.80, 7.58, 125.75 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 2.27, residual support = 2.27: QD1 ILE 56 - HN LYS+ 111 3.80 +/- 0.15 99.903% * 97.5971% (0.76 2.27 2.27) = 99.999% kept HG3 LYS+ 121 - HN LYS+ 111 14.14 +/- 0.72 0.041% * 1.0867% (0.97 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 111 15.52 +/- 1.15 0.025% * 0.5481% (0.49 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 111 15.01 +/- 0.53 0.028% * 0.3841% (0.34 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 111 21.82 +/- 0.64 0.003% * 0.3841% (0.34 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.05 A, kept. Peak 675 (3.46, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.74, residual support = 234.3: O HA LYS+ 112 - HN LYS+ 112 2.80 +/- 0.03 99.994% * 99.5216% (0.87 5.74 234.28) = 100.000% kept HB THR 46 - HN LYS+ 112 15.02 +/- 0.37 0.004% * 0.1363% (0.34 0.02 0.02) = 0.000% HB2 HIS 122 - HN LYS+ 112 17.34 +/- 0.26 0.002% * 0.2424% (0.61 0.02 0.02) = 0.000% HB2 HIS 22 - HN LYS+ 112 25.49 +/- 1.23 0.000% * 0.0997% (0.25 0.02 0.02) = 0.000% Distance limit 3.59 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 = 7.18, residual support = 25.6: HB2 LYS+ 111 - HN LYS+ 112 4.03 +/- 0.29 90.249% * 97.8876% (0.87 7.18 25.63) = 99.990% kept QB GLU- 114 - HN LYS+ 112 6.41 +/- 0.50 7.389% * 0.0873% (0.28 0.02 0.58) = 0.007% HB VAL 108 - HN LYS+ 112 8.54 +/- 1.44 1.755% * 0.0873% (0.28 0.02 0.02) = 0.002% HB ILE 119 - HN LYS+ 112 10.20 +/- 0.47 0.372% * 0.1529% (0.49 0.02 0.02) = 0.001% HB2 ARG+ 54 - HN LYS+ 112 11.09 +/- 0.31 0.219% * 0.0699% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HN LYS+ 112 22.29 +/- 0.84 0.003% * 0.2515% (0.80 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 112 24.46 +/- 0.86 0.002% * 0.3141% (1.00 0.02 0.02) = 0.000% QB GLU- 15 - HN LYS+ 112 24.50 +/- 0.66 0.002% * 0.2515% (0.80 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 112 26.76 +/- 0.59 0.001% * 0.2515% (0.80 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 112 25.72 +/- 0.48 0.001% * 0.1529% (0.49 0.02 0.02) = 0.000% HB ILE 19 - HN LYS+ 112 22.98 +/- 0.35 0.003% * 0.0699% (0.22 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 112 23.33 +/- 1.19 0.003% * 0.0550% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LYS+ 112 28.24 +/- 0.46 0.001% * 0.1778% (0.57 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LYS+ 112 31.67 +/- 0.54 0.000% * 0.1905% (0.61 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 2 structures by 0.07 A, kept. Peak 677 (1.39, 8.49, 124.18 ppm): 13 chemical-shift based assignments, quality = 0.764, support = 5.74, residual support = 234.3: O HB2 LYS+ 112 - HN LYS+ 112 2.22 +/- 0.12 99.973% * 96.4951% (0.76 5.74 234.28) = 100.000% kept HB3 PRO 93 - HN LYS+ 112 9.08 +/- 0.37 0.024% * 0.0679% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 112 15.43 +/- 0.53 0.001% * 0.2848% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 112 15.32 +/- 1.54 0.001% * 0.1652% (0.38 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 112 17.25 +/- 0.37 0.000% * 0.4064% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 112 19.07 +/- 0.89 0.000% * 0.4064% (0.92 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 112 19.04 +/- 0.25 0.000% * 0.3024% (0.69 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 112 21.75 +/- 0.35 0.000% * 0.3819% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 112 19.55 +/- 0.41 0.000% * 0.1810% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 112 25.49 +/- 1.34 0.000% * 0.3677% (0.84 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 112 22.98 +/- 1.29 0.000% * 0.1098% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 112 29.30 +/- 0.65 0.000% * 0.4249% (0.97 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 112 29.36 +/- 1.27 0.000% * 0.4064% (0.92 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.847, support = 5.81, residual support = 234.3: O HB3 LYS+ 112 - HN LYS+ 112 3.47 +/- 0.04 78.645% * 60.8206% (0.90 5.69 234.28) = 87.895% kept HD2 LYS+ 112 - HN LYS+ 112 4.74 +/- 0.79 17.024% * 38.6832% (0.49 6.67 234.28) = 12.101% kept QG2 VAL 107 - HN LYS+ 112 5.68 +/- 0.19 4.164% * 0.0471% (0.20 0.02 0.02) = 0.004% QG2 THR 94 - HN LYS+ 112 9.81 +/- 0.45 0.163% * 0.2066% (0.87 0.02 0.02) = 0.001% HG13 ILE 103 - HN LYS+ 112 18.52 +/- 0.54 0.003% * 0.1445% (0.61 0.02 0.02) = 0.000% HB3 LEU 71 - HN LYS+ 112 23.88 +/- 0.65 0.001% * 0.0979% (0.41 0.02 0.02) = 0.000% Distance limit 3.52 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 = 6.27, residual support = 234.3: HG2 LYS+ 112 - HN LYS+ 112 3.09 +/- 0.54 99.919% * 98.1860% (0.34 6.27 234.28) = 99.999% kept QB ALA 47 - HN LYS+ 112 12.72 +/- 0.49 0.033% * 0.7357% (0.80 0.02 0.02) = 0.000% QG1 VAL 42 - HN LYS+ 112 12.44 +/- 0.25 0.036% * 0.6311% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN LYS+ 112 14.96 +/- 0.37 0.012% * 0.4472% (0.49 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 681 (0.80, 8.49, 124.18 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 1.74, residual support = 7.38: QD1 ILE 56 - HN LYS+ 112 3.68 +/- 0.13 99.937% * 96.8852% (0.76 1.74 7.38) = 99.999% kept HG3 LYS+ 121 - HN LYS+ 112 15.13 +/- 0.60 0.022% * 1.4086% (0.97 0.02 0.02) = 0.000% QD2 LEU 123 - HN LYS+ 112 14.12 +/- 0.56 0.032% * 0.4979% (0.34 0.02 0.02) = 0.000% QD2 LEU 73 - HN LYS+ 112 17.99 +/- 1.07 0.008% * 0.7105% (0.49 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 112 25.48 +/- 0.63 0.001% * 0.4979% (0.34 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 A, kept. Peak 682 (1.06, 8.49, 124.18 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 5.98, residual support = 234.3: HG3 LYS+ 112 - HN LYS+ 112 3.20 +/- 0.22 99.691% * 99.2224% (0.87 5.98 234.28) = 100.000% kept QG2 VAL 108 - HN LYS+ 112 8.86 +/- 1.04 0.282% * 0.0591% (0.15 0.02 0.02) = 0.000% HG LEU 63 - HN LYS+ 112 12.91 +/- 0.89 0.026% * 0.3752% (0.98 0.02 0.02) = 0.000% QG2 VAL 24 - HN LYS+ 112 23.11 +/- 0.42 0.001% * 0.3433% (0.90 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 683 (3.46, 8.43, 117.70 ppm): 4 chemical-shift based assignments, quality = 0.739, support = 5.05, residual support = 15.4: O HA LYS+ 112 - HN ASP- 113 3.52 +/- 0.03 99.983% * 99.4566% (0.74 5.05 15.42) = 100.000% kept HB2 HIS 122 - HN ASP- 113 16.88 +/- 0.17 0.008% * 0.2753% (0.52 0.02 0.02) = 0.000% HB THR 46 - HN ASP- 113 16.99 +/- 0.37 0.008% * 0.1548% (0.29 0.02 0.02) = 0.000% HB2 HIS 22 - HN ASP- 113 27.24 +/- 1.24 0.000% * 0.1132% (0.21 0.02 0.02) = 0.000% Distance limit 4.12 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 = 3.19, residual support = 13.6: O QB ASP- 113 - HN ASP- 113 2.12 +/- 0.07 100.000% *100.0000% (0.82 3.19 13.57) = 100.000% kept Distance limit 3.12 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 = 2.59, residual support = 21.5: QG GLU- 114 - HN ASP- 113 3.85 +/- 0.19 99.767% * 92.9212% (0.26 2.59 21.45) = 99.998% kept HG2 PRO 52 - HN ASP- 113 13.69 +/- 0.55 0.053% * 1.7748% (0.65 0.02 0.02) = 0.001% HG2 MET 92 - HN ASP- 113 12.22 +/- 1.32 0.122% * 0.5791% (0.21 0.02 0.02) = 0.001% HB2 PRO 58 - HN ASP- 113 13.55 +/- 0.48 0.056% * 1.1304% (0.41 0.02 0.02) = 0.001% HB2 GLU- 79 - HN ASP- 113 24.86 +/- 1.09 0.001% * 0.8716% (0.32 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ASP- 113 34.53 +/- 0.51 0.000% * 2.1438% (0.79 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 113 34.00 +/- 0.95 0.000% * 0.5791% (0.21 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.00 A, kept. Peak 686 (2.02, 8.43, 117.70 ppm): 12 chemical-shift based assignments, quality = 0.824, support = 3.6, residual support = 6.53: HB2 LYS+ 111 - HN ASP- 113 3.47 +/- 0.73 86.599% * 66.7387% (0.85 3.63 5.48) = 93.405% kept QB GLU- 114 - HN ASP- 113 5.18 +/- 0.29 13.121% * 31.0950% (0.45 3.21 21.45) = 6.594% kept HB ILE 119 - HN ASP- 113 9.69 +/- 0.35 0.272% * 0.0918% (0.21 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 113 23.66 +/- 0.85 0.001% * 0.3610% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 113 24.78 +/- 1.07 0.001% * 0.3303% (0.76 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 113 25.21 +/- 0.71 0.001% * 0.3610% (0.84 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 113 23.53 +/- 1.36 0.001% * 0.1382% (0.32 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 113 24.16 +/- 0.32 0.001% * 0.1651% (0.38 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 113 27.70 +/- 0.66 0.000% * 0.1938% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 113 26.49 +/- 0.58 0.001% * 0.0918% (0.21 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 113 32.81 +/- 0.56 0.000% * 0.3195% (0.74 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 113 27.78 +/- 0.52 0.000% * 0.1137% (0.26 0.02 0.02) = 0.000% Distance limit 4.53 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 = 5.46, residual support = 15.4: HB2 LYS+ 112 - HN ASP- 113 3.25 +/- 0.19 99.879% * 96.3215% (0.65 5.46 15.42) = 100.000% kept HB3 PRO 93 - HN ASP- 113 10.96 +/- 0.38 0.073% * 0.0713% (0.13 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 113 13.96 +/- 1.71 0.022% * 0.1734% (0.32 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ASP- 113 14.77 +/- 0.63 0.012% * 0.2989% (0.55 0.02 0.02) = 0.000% HB VAL 42 - HN ASP- 113 17.73 +/- 0.41 0.004% * 0.4265% (0.79 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 113 18.92 +/- 0.31 0.003% * 0.3174% (0.59 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ASP- 113 20.21 +/- 0.70 0.002% * 0.4265% (0.79 0.02 0.02) = 0.000% HB3 LEU 73 - HN ASP- 113 22.87 +/- 0.37 0.001% * 0.4008% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 113 21.19 +/- 0.39 0.001% * 0.1900% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 113 24.67 +/- 1.40 0.001% * 0.3860% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ASP- 113 29.80 +/- 0.70 0.000% * 0.4459% (0.82 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 113 24.27 +/- 1.24 0.001% * 0.1152% (0.21 0.02 0.02) = 0.000% QB ALA 12 - HN ASP- 113 30.27 +/- 1.32 0.000% * 0.4265% (0.79 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.02 A, kept. Peak 688 (1.18, 8.43, 117.70 ppm): 6 chemical-shift based assignments, quality = 0.736, support = 4.92, residual support = 15.4: HB3 LYS+ 112 - HN ASP- 113 3.91 +/- 0.20 81.089% * 59.9271% (0.76 4.84 15.42) = 91.863% kept HD2 LYS+ 112 - HN ASP- 113 6.05 +/- 0.78 10.885% * 39.4976% (0.41 5.88 15.42) = 8.128% kept QG2 VAL 107 - HN ASP- 113 5.77 +/- 0.19 7.760% * 0.0547% (0.17 0.02 0.02) = 0.008% QG2 THR 94 - HN ASP- 113 10.25 +/- 0.47 0.256% * 0.2396% (0.74 0.02 0.02) = 0.001% HG13 ILE 103 - HN ASP- 113 18.17 +/- 0.59 0.008% * 0.1675% (0.52 0.02 0.02) = 0.000% HB3 LEU 71 - HN ASP- 113 24.34 +/- 0.62 0.001% * 0.1135% (0.35 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 0 structures by 0.02 A, kept. Peak 689 (4.37, 8.16, 121.97 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 3.41, residual support = 21.5: O HA ASP- 113 - HN GLU- 114 3.64 +/- 0.03 99.564% * 98.0980% (1.00 3.41 21.45) = 99.998% kept HA ILE 56 - HN GLU- 114 9.89 +/- 0.41 0.255% * 0.3494% (0.61 0.02 0.02) = 0.001% HA PHE 59 - HN GLU- 114 10.68 +/- 0.36 0.158% * 0.3494% (0.61 0.02 0.02) = 0.001% HA LEU 123 - HN GLU- 114 16.33 +/- 0.21 0.012% * 0.2804% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - HN GLU- 114 20.73 +/- 0.39 0.003% * 0.4613% (0.80 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 114 18.09 +/- 0.46 0.007% * 0.0889% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HN GLU- 114 26.33 +/- 0.44 0.001% * 0.3726% (0.65 0.02 0.02) = 0.000% Distance limit 4.48 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 = 3.41, residual support = 21.5: QB ASP- 113 - HN GLU- 114 2.37 +/- 0.18 99.997% * 99.8650% (0.97 3.41 21.45) = 100.000% kept HB2 ASP- 62 - HN GLU- 114 13.59 +/- 0.41 0.003% * 0.1350% (0.22 0.02 0.02) = 0.000% Distance limit 3.47 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 = 4.66, residual support = 40.6: QG GLU- 114 - HN GLU- 114 1.83 +/- 0.25 99.997% * 97.8512% (0.84 4.66 40.63) = 100.000% kept HG2 MET 92 - HN GLU- 114 12.48 +/- 1.19 0.002% * 0.3843% (0.76 0.02 0.02) = 0.000% HG2 PRO 52 - HN GLU- 114 14.31 +/- 0.52 0.001% * 0.4929% (0.98 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 114 24.12 +/- 1.10 0.000% * 0.4510% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN GLU- 114 31.93 +/- 0.92 0.000% * 0.3843% (0.76 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 114 32.91 +/- 0.52 0.000% * 0.4362% (0.87 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.866, support = 3.82, residual support = 22.8: O QB GLU- 114 - HN GLU- 114 2.75 +/- 0.18 51.121% * 48.2516% (0.84 3.88 40.63) = 50.131% kept HB2 LYS+ 111 - HN GLU- 114 2.94 +/- 0.73 48.878% * 50.2010% (0.90 3.76 4.88) = 49.869% kept HB2 GLN 17 - HN GLU- 114 23.13 +/- 0.79 0.000% * 0.2816% (0.95 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLU- 114 22.57 +/- 1.42 0.000% * 0.2045% (0.69 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 114 22.99 +/- 0.41 0.000% * 0.2275% (0.76 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 114 24.20 +/- 0.82 0.000% * 0.2816% (0.95 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 114 23.77 +/- 1.08 0.000% * 0.1805% (0.61 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 114 31.27 +/- 0.57 0.000% * 0.2976% (1.00 0.02 0.02) = 0.000% HG3 GLN 30 - HN GLU- 114 26.16 +/- 0.69 0.000% * 0.0742% (0.25 0.02 0.02) = 0.000% Distance limit 2.96 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 = 1.4, residual support = 4.88: HB3 LYS+ 111 - HN GLU- 114 3.27 +/- 0.39 99.761% * 92.8674% (0.92 1.40 4.88) = 99.998% kept HB3 LYS+ 121 - HN GLU- 114 10.82 +/- 0.73 0.096% * 1.4078% (0.98 0.02 0.02) = 0.001% HD2 LYS+ 121 - HN GLU- 114 11.39 +/- 2.03 0.122% * 0.5904% (0.41 0.02 0.02) = 0.001% HD3 LYS+ 74 - HN GLU- 114 17.32 +/- 0.85 0.006% * 1.2880% (0.90 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLU- 114 17.01 +/- 0.79 0.006% * 1.1500% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HN GLU- 114 17.61 +/- 0.43 0.005% * 1.4078% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN GLU- 114 19.54 +/- 0.53 0.003% * 0.4899% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HN GLU- 114 22.46 +/- 0.63 0.001% * 0.3993% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN GLU- 114 27.45 +/- 1.27 0.000% * 0.3993% (0.28 0.02 0.02) = 0.000% Distance limit 4.15 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 = 0.856, support = 1.16, residual support = 3.29: QG1 VAL 107 - HN GLU- 114 4.71 +/- 0.26 90.478% * 33.0033% (0.84 1.06 3.75) = 85.433% kept HD3 LYS+ 112 - HN GLU- 114 7.24 +/- 0.38 7.752% * 65.6082% (0.98 1.79 0.58) = 14.551% kept HG13 ILE 119 - HN GLU- 114 9.25 +/- 0.67 1.758% * 0.3070% (0.41 0.02 0.02) = 0.015% QG1 VAL 24 - HN GLU- 114 22.67 +/- 1.39 0.008% * 0.7467% (1.00 0.02 0.02) = 0.000% HB3 LEU 31 - HN GLU- 114 25.00 +/- 0.56 0.004% * 0.3348% (0.45 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.04 A, kept. Peak 695 (3.82, 8.85, 104.25 ppm): 6 chemical-shift based assignments, quality = 0.566, support = 3.73, residual support = 14.7: O HA GLU- 100 - HN GLY 101 2.99 +/- 0.32 99.960% * 96.8905% (0.57 3.73 14.69) = 100.000% kept HA GLN 30 - HN GLY 101 12.14 +/- 0.97 0.032% * 0.5561% (0.61 0.02 0.02) = 0.000% HA VAL 83 - HN GLY 101 15.40 +/- 0.88 0.007% * 0.5561% (0.61 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLY 101 25.26 +/- 0.68 0.000% * 0.6298% (0.69 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLY 101 27.01 +/- 0.83 0.000% * 0.8849% (0.97 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLY 101 28.20 +/- 0.87 0.000% * 0.4824% (0.53 0.02 0.02) = 0.000% Distance limit 3.88 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 2.91 +/- 0.04 99.991% * 99.4114% (0.53 2.86 15.44) = 100.000% kept HB2 TRP 27 - HN GLY 101 14.06 +/- 0.97 0.009% * 0.2943% (0.22 0.02 0.02) = 0.000% HD2 PRO 93 - HN GLY 101 23.54 +/- 0.48 0.000% * 0.2943% (0.22 0.02 0.02) = 0.000% Distance limit 3.59 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 = 67.6: O HA GLU- 100 - HN GLU- 100 2.23 +/- 0.10 99.992% * 98.1592% (0.57 6.39 67.62) = 100.000% kept HA GLN 30 - HN GLU- 100 11.12 +/- 0.74 0.007% * 0.3292% (0.61 0.02 0.02) = 0.000% HA VAL 83 - HN GLU- 100 17.10 +/- 0.78 0.001% * 0.3292% (0.61 0.02 0.02) = 0.000% HD2 PRO 58 - HN GLU- 100 24.77 +/- 0.26 0.000% * 0.3729% (0.69 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLU- 100 26.92 +/- 0.34 0.000% * 0.5239% (0.97 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLU- 100 28.71 +/- 0.58 0.000% * 0.2856% (0.53 0.02 0.02) = 0.000% Distance limit 3.26 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 = 4.33, residual support = 67.6: HG3 GLU- 100 - HN GLU- 100 2.80 +/- 0.34 99.928% * 97.4561% (0.69 4.33 67.62) = 100.000% kept QB GLN 32 - HN GLU- 100 9.81 +/- 0.62 0.065% * 0.6422% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLU- 100 16.43 +/- 1.14 0.003% * 0.6422% (0.98 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 100 18.50 +/- 0.72 0.001% * 0.6197% (0.95 0.02 0.02) = 0.000% HB2 GLU- 14 - HN GLU- 100 19.48 +/- 1.55 0.001% * 0.1459% (0.22 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 100 24.55 +/- 0.34 0.000% * 0.1822% (0.28 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 100 26.19 +/- 0.28 0.000% * 0.1822% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - HN GLU- 100 26.11 +/- 2.27 0.000% * 0.1297% (0.20 0.02 0.02) = 0.000% Distance limit 4.15 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 = 39.7: HB2 LYS+ 99 - HN GLU- 100 4.39 +/- 0.13 99.747% * 99.1245% (0.73 5.61 39.66) = 99.999% kept HB VAL 43 - HN GLU- 100 12.18 +/- 0.38 0.229% * 0.4068% (0.84 0.02 0.02) = 0.001% QD LYS+ 81 - HN GLU- 100 22.87 +/- 0.64 0.005% * 0.3722% (0.76 0.02 0.02) = 0.000% HB ILE 89 - HN GLU- 100 18.37 +/- 0.44 0.019% * 0.0964% (0.20 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.02 A, kept. Peak 700 (1.32, 10.11, 128.03 ppm): 9 chemical-shift based assignments, quality = 0.897, support = 6.37, residual support = 39.7: HG2 LYS+ 99 - HN GLU- 100 3.10 +/- 0.28 97.750% * 98.3913% (0.90 6.37 39.66) = 99.993% kept HG2 LYS+ 38 - HN GLU- 100 6.13 +/- 0.58 2.022% * 0.3322% (0.97 0.02 0.02) = 0.007% HB2 LEU 31 - HN GLU- 100 9.05 +/- 0.76 0.203% * 0.1949% (0.57 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 100 15.72 +/- 0.38 0.007% * 0.3257% (0.95 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLU- 100 15.95 +/- 0.46 0.006% * 0.1063% (0.31 0.02 0.02) = 0.000% QG2 THR 77 - HN GLU- 100 18.51 +/- 0.37 0.002% * 0.2088% (0.61 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLU- 100 15.87 +/- 0.42 0.006% * 0.0766% (0.22 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLU- 100 19.10 +/- 0.98 0.002% * 0.1415% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLU- 100 24.07 +/- 0.46 0.001% * 0.2227% (0.65 0.02 0.02) = 0.000% Distance limit 4.20 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 = 4.6, residual support = 167.8: O HB2 LYS+ 99 - HN LYS+ 99 3.09 +/- 0.17 99.850% * 98.8215% (0.99 4.60 167.85) = 100.000% kept HB VAL 43 - HN LYS+ 99 10.26 +/- 0.31 0.080% * 0.4097% (0.95 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 30 11.16 +/- 0.37 0.047% * 0.0269% (0.06 0.02 0.02) = 0.000% QD LYS+ 81 - HN LYS+ 99 21.40 +/- 0.80 0.001% * 0.4245% (0.98 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 99 20.19 +/- 0.60 0.001% * 0.2452% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 30 14.92 +/- 0.73 0.009% * 0.0282% (0.07 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 30 16.92 +/- 0.51 0.004% * 0.0279% (0.06 0.02 0.02) = 0.000% HB3 GLN 17 - HN GLN 30 15.57 +/- 0.59 0.006% * 0.0161% (0.04 0.02 0.02) = 0.000% Distance limit 3.43 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 = 3.5, residual support = 15.0: QB LEU 98 - HN LYS+ 99 2.81 +/- 0.13 99.154% * 92.9651% (0.57 3.50 15.03) = 99.999% kept HD3 LYS+ 121 - HN LYS+ 99 11.86 +/- 1.15 0.024% * 0.8144% (0.87 0.02 0.02) = 0.000% HG12 ILE 19 - HN GLN 30 8.58 +/- 0.67 0.145% * 0.0553% (0.06 0.02 1.70) = 0.000% HB3 LEU 67 - HN LYS+ 99 12.98 +/- 0.94 0.011% * 0.4209% (0.45 0.02 0.02) = 0.000% HG LEU 73 - HN GLN 30 6.94 +/- 0.38 0.468% * 0.0095% (0.01 0.02 4.65) = 0.000% HG LEU 73 - HN LYS+ 99 11.19 +/- 0.57 0.026% * 0.1449% (0.15 0.02 0.02) = 0.000% HG LEU 80 - HN GLN 30 10.14 +/- 0.69 0.051% * 0.0494% (0.05 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 99 16.31 +/- 0.63 0.003% * 0.8420% (0.90 0.02 0.02) = 0.000% QB LEU 98 - HN GLN 30 10.12 +/- 0.39 0.047% * 0.0349% (0.04 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 99 17.78 +/- 1.13 0.002% * 0.9060% (0.97 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 99 17.23 +/- 1.24 0.002% * 0.7518% (0.80 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLN 30 11.40 +/- 0.64 0.024% * 0.0595% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 99 17.93 +/- 0.32 0.001% * 0.7842% (0.84 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 99 17.20 +/- 0.28 0.002% * 0.5694% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 99 18.27 +/- 0.43 0.001% * 0.7842% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN GLN 30 11.77 +/- 0.54 0.020% * 0.0515% (0.05 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 99 17.03 +/- 1.00 0.002% * 0.2610% (0.28 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 99 21.35 +/- 1.71 0.001% * 0.2898% (0.31 0.02 0.02) = 0.000% QB ALA 12 - HN GLN 30 14.37 +/- 2.28 0.010% * 0.0190% (0.02 0.02 0.02) = 0.000% QB ALA 61 - HN GLN 30 16.50 +/- 0.44 0.002% * 0.0374% (0.04 0.02 0.02) = 0.000% HB3 LEU 67 - HN GLN 30 16.14 +/- 0.80 0.003% * 0.0277% (0.03 0.02 0.02) = 0.000% QB ALA 110 - HN GLN 30 20.32 +/- 0.54 0.001% * 0.0515% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLN 30 22.84 +/- 1.07 0.000% * 0.0535% (0.06 0.02 0.02) = 0.000% QG LYS+ 66 - HN GLN 30 19.94 +/- 0.74 0.001% * 0.0171% (0.02 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 A, kept. Peak 704 (0.72, 8.33, 118.17 ppm): 10 chemical-shift based assignments, quality = 0.79, support = 3.54, residual support = 19.4: QD2 LEU 104 - HN LYS+ 99 2.91 +/- 0.39 89.763% * 50.8002% (0.80 3.50 19.89) = 90.632% kept QD1 LEU 98 - HN LYS+ 99 4.37 +/- 0.17 9.676% * 48.7096% (0.69 3.92 15.03) = 9.367% kept QD1 ILE 19 - HN GLN 30 7.56 +/- 0.88 0.448% * 0.0154% (0.04 0.02 1.70) = 0.000% QD1 ILE 19 - HN LYS+ 99 14.15 +/- 0.82 0.009% * 0.2343% (0.65 0.02 0.02) = 0.000% QD1 LEU 98 - HN GLN 30 10.52 +/- 0.70 0.055% * 0.0163% (0.05 0.02 0.02) = 0.000% QG2 VAL 18 - HN LYS+ 99 14.44 +/- 0.47 0.007% * 0.0806% (0.22 0.02 0.02) = 0.000% QG2 THR 46 - HN LYS+ 99 17.57 +/- 0.40 0.002% * 0.1118% (0.31 0.02 0.02) = 0.000% QD2 LEU 104 - HN GLN 30 14.19 +/- 0.63 0.008% * 0.0191% (0.05 0.02 0.02) = 0.000% QG2 VAL 18 - HN GLN 30 12.14 +/- 0.52 0.022% * 0.0053% (0.01 0.02 0.02) = 0.000% QG2 THR 46 - HN GLN 30 13.76 +/- 0.62 0.010% * 0.0073% (0.02 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.834, support = 4.08, residual support = 19.3: QD1 LEU 104 - HN LYS+ 99 4.17 +/- 0.20 43.838% * 94.2003% (0.87 4.16 19.89) = 95.825% kept QD1 LEU 73 - HN GLN 30 4.04 +/- 0.34 53.687% * 3.3456% (0.06 2.25 4.65) = 4.168% kept QD1 LEU 73 - HN LYS+ 99 9.62 +/- 0.55 0.330% * 0.4527% (0.87 0.02 0.02) = 0.003% QD1 LEU 63 - HN LYS+ 99 11.11 +/- 0.50 0.125% * 0.4527% (0.87 0.02 0.02) = 0.001% QD2 LEU 80 - HN GLN 30 8.19 +/- 0.36 0.832% * 0.0340% (0.07 0.02 0.02) = 0.001% QD2 LEU 63 - HN LYS+ 99 11.48 +/- 1.08 0.117% * 0.1451% (0.28 0.02 0.02) = 0.000% QG1 VAL 83 - HN GLN 30 8.22 +/- 0.61 0.912% * 0.0141% (0.03 0.02 0.02) = 0.000% QD2 LEU 80 - HN LYS+ 99 15.03 +/- 0.79 0.022% * 0.5172% (0.99 0.02 0.02) = 0.000% QG1 VAL 83 - HN LYS+ 99 13.10 +/- 0.74 0.052% * 0.2145% (0.41 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 99 15.42 +/- 0.56 0.018% * 0.5207% (1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HN GLN 30 14.05 +/- 0.40 0.031% * 0.0297% (0.06 0.02 0.02) = 0.000% QD1 LEU 63 - HN GLN 30 15.03 +/- 0.70 0.020% * 0.0297% (0.06 0.02 0.02) = 0.000% QD2 LEU 63 - HN GLN 30 16.04 +/- 0.96 0.014% * 0.0095% (0.02 0.02 0.02) = 0.000% QD2 LEU 115 - HN GLN 30 20.05 +/- 0.64 0.004% * 0.0342% (0.07 0.02 0.02) = 0.000% Distance limit 4.17 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 3.63 +/- 0.13 99.601% * 97.5879% (0.65 4.10 11.10) = 99.997% kept HB2 GLU- 100 - HN LEU 98 9.50 +/- 0.46 0.324% * 0.6592% (0.90 0.02 0.02) = 0.002% QG GLN 32 - HN LEU 98 12.78 +/- 0.56 0.055% * 0.3867% (0.53 0.02 0.02) = 0.000% QG GLU- 79 - HN LEU 98 17.61 +/- 1.04 0.008% * 0.6140% (0.84 0.02 0.02) = 0.000% HB2 GLN 116 - HN LEU 98 17.89 +/- 0.27 0.007% * 0.5886% (0.80 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 98 19.18 +/- 0.26 0.005% * 0.1636% (0.22 0.02 0.02) = 0.000% Distance limit 4.50 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 = 0.661, support = 5.19, residual support = 29.4: HB VAL 41 - HN LEU 98 3.61 +/- 1.23 76.587% * 67.5469% (0.65 5.50 29.91) = 91.052% kept HG12 ILE 103 - HN LEU 98 5.78 +/- 0.68 16.750% * 30.2910% (0.80 1.99 23.98) = 8.930% kept HB3 ASP- 105 - HN LEU 98 6.48 +/- 0.20 3.043% * 0.1701% (0.45 0.02 4.88) = 0.009% HB ILE 103 - HN LEU 98 7.40 +/- 0.25 1.784% * 0.1996% (0.53 0.02 23.98) = 0.006% QB LYS+ 106 - HN LEU 98 7.62 +/- 0.41 1.590% * 0.0751% (0.20 0.02 0.02) = 0.002% QB LYS+ 33 - HN LEU 98 11.35 +/- 0.25 0.126% * 0.1294% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HN LEU 98 12.90 +/- 0.46 0.053% * 0.1701% (0.45 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 98 16.32 +/- 0.85 0.013% * 0.3719% (0.98 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 98 15.27 +/- 1.48 0.022% * 0.2148% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 98 21.29 +/- 0.28 0.003% * 0.3719% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 98 16.82 +/- 0.20 0.011% * 0.0845% (0.22 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 98 18.25 +/- 0.72 0.008% * 0.1055% (0.28 0.02 0.02) = 0.000% QB LYS+ 81 - HN LEU 98 17.77 +/- 0.38 0.008% * 0.0845% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 98 24.81 +/- 0.49 0.001% * 0.1847% (0.49 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 5 structures by 0.15 A, kept. Peak 709 (1.41, 9.69, 125.68 ppm): 13 chemical-shift based assignments, quality = 0.835, support = 5.17, residual support = 80.7: O QB LEU 98 - HN LEU 98 2.92 +/- 0.10 97.816% * 97.1155% (0.84 5.17 80.70) = 99.998% kept HB VAL 42 - HN LEU 98 5.73 +/- 0.37 2.018% * 0.0788% (0.18 0.02 0.61) = 0.002% HD3 LYS+ 121 - HN LEU 98 10.92 +/- 0.97 0.044% * 0.4489% (1.00 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 98 10.38 +/- 0.83 0.053% * 0.1002% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 98 13.95 +/- 0.29 0.008% * 0.4459% (0.99 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 98 13.40 +/- 0.63 0.011% * 0.2911% (0.65 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 98 15.16 +/- 1.22 0.006% * 0.4410% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 98 12.40 +/- 0.59 0.018% * 0.1002% (0.22 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 98 14.60 +/- 1.21 0.007% * 0.2367% (0.53 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 98 13.68 +/- 0.30 0.010% * 0.1535% (0.34 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 98 15.04 +/- 0.51 0.005% * 0.2547% (0.57 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 98 19.86 +/- 1.53 0.001% * 0.2547% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 98 17.07 +/- 0.72 0.003% * 0.0788% (0.18 0.02 0.02) = 0.000% Distance limit 3.57 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 = 4.51, residual support = 9.97: QD2 LEU 40 - HN LEU 98 2.63 +/- 0.32 96.739% * 98.2916% (0.97 4.51 9.97) = 99.992% kept QG2 ILE 103 - HN LEU 98 5.68 +/- 0.31 1.186% * 0.3921% (0.87 0.02 23.98) = 0.005% QD1 ILE 103 - HN LEU 98 6.10 +/- 0.98 1.804% * 0.0894% (0.20 0.02 23.98) = 0.002% QD1 LEU 67 - HN LEU 98 8.37 +/- 1.06 0.186% * 0.4276% (0.95 0.02 0.02) = 0.001% QD2 LEU 71 - HN LEU 98 9.27 +/- 0.42 0.065% * 0.1257% (0.28 0.02 0.02) = 0.000% HB VAL 75 - HN LEU 98 11.77 +/- 0.50 0.015% * 0.3282% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 98 14.86 +/- 0.40 0.004% * 0.3454% (0.76 0.02 0.02) = 0.000% Distance limit 4.19 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 = 0.366, support = 3.9, residual support = 63.7: QD1 LEU 98 - HN LEU 98 3.75 +/- 0.64 36.970% * 53.2418% (0.38 4.68 80.70) = 72.251% kept QG1 VAL 41 - HN LEU 98 3.65 +/- 0.29 38.813% * 11.7921% (0.15 2.52 29.91) = 16.800% kept QG1 VAL 43 - HN LEU 98 4.17 +/- 0.48 18.389% * 8.2964% (0.28 0.98 0.11) = 5.600% kept QD2 LEU 104 - HN LEU 98 5.30 +/- 0.54 5.725% * 25.4469% (0.99 0.85 6.98) = 5.347% kept QD1 ILE 19 - HN LEU 98 11.71 +/- 0.95 0.036% * 0.5598% (0.92 0.02 0.02) = 0.001% QG2 VAL 18 - HN LEU 98 11.01 +/- 0.47 0.055% * 0.2952% (0.49 0.02 0.02) = 0.001% QG2 THR 46 - HN LEU 98 14.14 +/- 0.43 0.012% * 0.3678% (0.61 0.02 0.02) = 0.000% Distance limit 4.12 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 = 0.17, support = 4.67, residual support = 74.4: QD2 LEU 98 - HN LEU 98 2.50 +/- 0.52 89.636% * 34.3988% (0.15 4.68 80.70) = 87.522% kept QG2 VAL 41 - HN LEU 98 3.99 +/- 0.32 7.113% * 61.6138% (0.28 4.65 29.91) = 12.441% kept QD1 LEU 104 - HN LEU 98 5.07 +/- 0.28 2.552% * 0.2941% (0.31 0.02 6.98) = 0.021% QD1 LEU 63 - HN LEU 98 7.88 +/- 0.56 0.249% * 0.8547% (0.90 0.02 0.02) = 0.006% QD1 LEU 73 - HN LEU 98 7.37 +/- 0.54 0.205% * 0.8547% (0.90 0.02 0.02) = 0.005% QD2 LEU 63 - HN LEU 98 8.68 +/- 1.13 0.218% * 0.7960% (0.84 0.02 0.02) = 0.005% QD2 LEU 115 - HN LEU 98 12.48 +/- 0.56 0.010% * 0.5395% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 98 13.00 +/- 0.59 0.007% * 0.5014% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 98 12.55 +/- 1.60 0.010% * 0.1470% (0.15 0.02 0.02) = 0.000% Distance limit 4.06 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 = 62.6: O HB2 PHE 97 - HN PHE 97 2.30 +/- 0.10 99.357% * 98.7243% (0.95 4.84 62.57) = 99.999% kept QE LYS+ 106 - HN PHE 97 5.79 +/- 0.81 0.592% * 0.2271% (0.53 0.02 12.89) = 0.001% QE LYS+ 99 - HN PHE 97 9.67 +/- 0.52 0.019% * 0.2618% (0.61 0.02 0.02) = 0.000% HB3 PHE 60 - HN PHE 97 10.84 +/- 0.87 0.010% * 0.1473% (0.34 0.02 0.02) = 0.000% QE LYS+ 102 - HN PHE 97 9.94 +/- 0.60 0.018% * 0.0756% (0.18 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 97 13.64 +/- 0.49 0.002% * 0.4166% (0.97 0.02 0.02) = 0.000% QE LYS+ 38 - HN PHE 97 16.57 +/- 0.42 0.001% * 0.1473% (0.34 0.02 0.02) = 0.000% Distance limit 3.63 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 = 45.5: HG2 MET 96 - HN PHE 97 3.32 +/- 0.68 99.991% * 99.8228% (0.98 5.60 45.50) = 100.000% kept HB2 PRO 52 - HN PHE 97 16.87 +/- 0.23 0.009% * 0.1772% (0.49 0.02 0.02) = 0.000% Distance limit 4.79 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 = 5.19, residual support = 62.6: O HB3 PHE 97 - HN PHE 97 3.52 +/- 0.08 97.143% * 96.5039% (0.34 5.19 62.57) = 99.990% kept HB VAL 107 - HN PHE 97 6.49 +/- 0.65 2.774% * 0.3034% (0.28 0.02 2.49) = 0.009% HB2 GLU- 100 - HN PHE 97 12.66 +/- 0.69 0.048% * 0.6618% (0.61 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 97 15.98 +/- 0.71 0.012% * 0.9113% (0.84 0.02 0.02) = 0.000% HB2 GLN 116 - HN PHE 97 14.87 +/- 0.24 0.017% * 0.5311% (0.49 0.02 0.02) = 0.000% QG GLU- 79 - HN PHE 97 17.75 +/- 1.04 0.006% * 1.0886% (1.00 0.02 0.02) = 0.000% Distance limit 4.23 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 = 0.54, support = 5.17, residual support = 50.8: HB2 MET 96 - HN PHE 97 4.07 +/- 0.10 77.102% * 35.2412% (0.31 6.07 45.50) = 65.546% kept HB2 ASP- 105 - HN PHE 97 5.01 +/- 0.16 22.560% * 63.3068% (0.98 3.44 60.90) = 34.452% kept HG12 ILE 119 - HN PHE 97 11.56 +/- 0.62 0.160% * 0.1545% (0.41 0.02 0.02) = 0.001% HG2 GLU- 100 - HN PHE 97 13.12 +/- 0.45 0.071% * 0.2873% (0.76 0.02 0.02) = 0.000% HG3 MET 92 - HN PHE 97 16.83 +/- 0.38 0.016% * 0.3371% (0.90 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 97 13.11 +/- 0.47 0.071% * 0.0580% (0.15 0.02 0.02) = 0.000% HB3 ASP- 76 - HN PHE 97 17.75 +/- 0.27 0.011% * 0.3140% (0.84 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 97 18.22 +/- 0.50 0.010% * 0.3010% (0.80 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 717 (1.90, 8.40, 123.79 ppm): 8 chemical-shift based assignments, quality = 0.154, support = 6.07, residual support = 45.5: HB3 MET 96 - HN PHE 97 4.34 +/- 0.10 99.656% * 91.3871% (0.15 6.07 45.50) = 99.995% kept HB3 GLN 30 - HN PHE 97 13.44 +/- 0.49 0.117% * 1.4160% (0.73 0.02 0.02) = 0.002% HB2 MET 92 - HN PHE 97 14.80 +/- 0.49 0.066% * 1.6916% (0.87 0.02 0.02) = 0.001% HB3 PRO 58 - HN PHE 97 16.86 +/- 0.32 0.030% * 1.9115% (0.98 0.02 0.02) = 0.001% HB ILE 56 - HN PHE 97 14.40 +/- 0.35 0.077% * 0.7319% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN PHE 97 15.61 +/- 0.62 0.048% * 1.0260% (0.53 0.02 0.02) = 0.001% HB3 GLU- 14 - HN PHE 97 22.47 +/- 1.31 0.006% * 0.7319% (0.38 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 97 30.76 +/- 1.67 0.001% * 1.1040% (0.57 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.04 A, kept. Peak 718 (1.00, 8.40, 123.79 ppm): 6 chemical-shift based assignments, quality = 0.623, support = 1.66, residual support = 1.83: QG2 ILE 103 - HN PHE 97 3.66 +/- 0.33 86.529% * 54.3465% (0.61 1.72 1.84) = 89.504% kept QD2 LEU 40 - HN PHE 97 5.10 +/- 0.32 12.769% * 43.1476% (0.76 1.09 1.72) = 10.487% kept QD1 LEU 67 - HN PHE 97 9.51 +/- 1.42 0.424% * 0.7556% (0.73 0.02 0.02) = 0.006% HB VAL 75 - HN PHE 97 11.29 +/- 0.44 0.113% * 0.9843% (0.95 0.02 0.02) = 0.002% QD1 ILE 119 - HN PHE 97 10.81 +/- 0.33 0.144% * 0.2595% (0.25 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN PHE 97 14.89 +/- 0.33 0.021% * 0.5065% (0.49 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 719 (2.52, 9.32, 123.66 ppm): 5 chemical-shift based assignments, quality = 0.236, support = 4.0, residual support = 12.0: HB3 PHE 95 - HN MET 96 3.63 +/- 0.04 99.166% * 95.7137% (0.24 4.00 11.99) = 99.991% kept HB3 TRP 87 - HN MET 96 8.16 +/- 0.31 0.790% * 1.0877% (0.54 0.02 0.02) = 0.009% HG3 GLN 116 - HN MET 96 15.77 +/- 0.45 0.015% * 0.9352% (0.46 0.02 0.02) = 0.000% HG2 GLN 116 - HN MET 96 14.49 +/- 0.36 0.025% * 0.3802% (0.19 0.02 0.02) = 0.000% HG2 GLU- 25 - HN MET 96 19.44 +/- 0.38 0.004% * 1.8832% (0.93 0.02 0.02) = 0.000% Distance limit 4.10 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 = 4.06, residual support = 115.5: O HB2 MET 96 - HN MET 96 2.64 +/- 0.15 99.844% * 98.0838% (0.94 4.06 115.52) = 100.000% kept HB2 ASP- 105 - HN MET 96 8.15 +/- 0.18 0.122% * 0.2173% (0.42 0.02 0.02) = 0.000% HB VAL 70 - HN MET 96 11.58 +/- 0.25 0.015% * 0.3520% (0.69 0.02 0.02) = 0.000% HB3 ASP- 76 - HN MET 96 13.60 +/- 0.31 0.006% * 0.3330% (0.65 0.02 0.02) = 0.000% QG GLN 17 - HN MET 96 14.43 +/- 0.57 0.004% * 0.3136% (0.61 0.02 0.02) = 0.000% HG2 GLU- 100 - HN MET 96 16.05 +/- 0.41 0.002% * 0.3705% (0.72 0.02 0.02) = 0.000% HG3 MET 92 - HN MET 96 13.68 +/- 0.28 0.006% * 0.0748% (0.15 0.02 0.02) = 0.000% HB2 GLU- 25 - HN MET 96 18.83 +/- 0.37 0.001% * 0.2550% (0.50 0.02 0.02) = 0.000% Distance limit 3.85 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 2.72 +/- 0.14 99.938% * 97.5401% (0.57 3.97 115.52) = 100.000% kept HB2 LEU 40 - HN MET 96 11.44 +/- 0.27 0.019% * 0.7668% (0.89 0.02 0.02) = 0.000% HB VAL 18 - HN MET 96 11.40 +/- 1.40 0.026% * 0.4265% (0.50 0.02 0.02) = 0.000% HB2 LEU 67 - HN MET 96 12.01 +/- 0.98 0.015% * 0.2254% (0.26 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN MET 96 17.96 +/- 0.27 0.001% * 0.6491% (0.76 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 96 20.48 +/- 1.38 0.001% * 0.2502% (0.29 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 96 29.37 +/- 1.75 0.000% * 0.1420% (0.17 0.02 0.02) = 0.000% Distance limit 3.64 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 3.42 +/- 0.20 99.577% * 76.2797% (0.19 1.50 16.41) = 99.984% kept HB2 LEU 71 - HN MET 96 11.23 +/- 0.46 0.085% * 4.4580% (0.82 0.02 0.02) = 0.005% HG2 PRO 93 - HN MET 96 10.43 +/- 0.18 0.131% * 2.5016% (0.46 0.02 0.02) = 0.004% QB LYS+ 102 - HN MET 96 12.23 +/- 0.32 0.050% * 3.7319% (0.69 0.02 0.02) = 0.002% HB2 LYS+ 99 - HN MET 96 11.57 +/- 0.56 0.072% * 1.4289% (0.26 0.02 0.02) = 0.001% QB LYS+ 65 - HN MET 96 13.83 +/- 0.16 0.024% * 4.2927% (0.79 0.02 0.02) = 0.001% QB LYS+ 66 - HN MET 96 12.99 +/- 0.38 0.036% * 1.2815% (0.24 0.02 0.02) = 0.001% HB3 GLN 17 - HN MET 96 16.36 +/- 0.36 0.009% * 4.7442% (0.87 0.02 0.02) = 0.001% QD LYS+ 81 - HN MET 96 14.84 +/- 0.95 0.016% * 1.2815% (0.24 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 723 (1.19, 9.32, 123.66 ppm): 6 chemical-shift based assignments, quality = 0.848, support = 1.31, residual support = 1.3: QG2 THR 94 - HN MET 96 4.10 +/- 0.17 97.132% * 94.6841% (0.85 1.31 1.30) = 99.986% kept HG12 ILE 89 - HN MET 96 7.58 +/- 0.10 2.532% * 0.3593% (0.21 0.02 6.00) = 0.010% HB3 LEU 71 - HN MET 96 12.01 +/- 0.76 0.170% * 1.5265% (0.89 0.02 0.02) = 0.003% HB3 LYS+ 112 - HN MET 96 15.17 +/- 0.39 0.039% * 1.3998% (0.82 0.02 0.02) = 0.001% HD2 LYS+ 112 - HN MET 96 15.86 +/- 0.80 0.032% * 1.5817% (0.93 0.02 0.02) = 0.001% HG3 LYS+ 111 - HN MET 96 13.09 +/- 0.57 0.095% * 0.4487% (0.26 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 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 4.04 +/- 0.38 96.480% * 96.6032% (0.76 2.96 16.41) = 99.975% kept QG2 VAL 18 - HN MET 96 9.08 +/- 0.47 0.915% * 0.7874% (0.91 0.02 0.02) = 0.008% QG1 VAL 41 - HN MET 96 8.48 +/- 0.30 1.328% * 0.4949% (0.57 0.02 0.02) = 0.007% QG2 THR 46 - HN MET 96 9.68 +/- 0.34 0.613% * 0.8141% (0.94 0.02 0.02) = 0.005% QD2 LEU 104 - HN MET 96 9.89 +/- 0.44 0.495% * 0.5925% (0.69 0.02 0.02) = 0.003% QD1 ILE 19 - HN MET 96 12.05 +/- 0.89 0.170% * 0.7078% (0.82 0.02 0.02) = 0.001% Distance limit 4.66 A violated in 0 structures by 0.00 A, kept. Peak 725 (0.58, 9.32, 123.66 ppm): 9 chemical-shift based assignments, quality = 0.557, support = 0.0192, residual support = 0.114: QD1 LEU 63 - HN MET 96 6.23 +/- 0.38 16.243% * 19.4267% (0.85 0.02 0.02) = 43.254% kept QD2 LEU 98 - HN MET 96 4.86 +/- 0.35 65.572% * 3.3423% (0.15 0.02 0.34) = 30.042% kept QD1 LEU 73 - HN MET 96 8.19 +/- 0.47 3.052% * 19.4267% (0.85 0.02 0.02) = 8.128% kept QD2 LEU 63 - HN MET 96 8.29 +/- 0.61 2.976% * 18.0932% (0.79 0.02 0.02) = 7.380% kept QG2 VAL 41 - HN MET 96 6.88 +/- 0.36 8.534% * 6.0227% (0.26 0.02 0.02) = 7.045% kept QD2 LEU 115 - HN MET 96 9.51 +/- 0.52 1.234% * 12.2638% (0.54 0.02 0.02) = 2.074% QD1 LEU 104 - HN MET 96 9.72 +/- 0.26 1.034% * 6.6858% (0.29 0.02 0.02) = 0.948% QD2 LEU 80 - HN MET 96 11.16 +/- 0.48 0.459% * 11.3966% (0.50 0.02 0.02) = 0.717% QD1 LEU 80 - HN MET 96 10.44 +/- 1.47 0.898% * 3.3423% (0.15 0.02 0.02) = 0.411% Distance limit 4.61 A violated in 1 structures by 0.03 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 726 (0.10, 9.32, 123.66 ppm): 3 chemical-shift based assignments, quality = 0.723, support = 1.5, residual support = 6.0: QD1 ILE 89 - HN MET 96 4.42 +/- 0.05 96.376% * 98.9263% (0.72 1.50 6.00) = 99.978% kept QG2 VAL 83 - HN MET 96 8.50 +/- 0.37 1.986% * 0.8401% (0.46 0.02 0.02) = 0.017% QD2 LEU 31 - HN MET 96 8.75 +/- 0.35 1.639% * 0.2336% (0.13 0.02 0.02) = 0.004% Distance limit 4.44 A violated in 0 structures by 0.01 A, kept. Peak 727 (3.21, 9.87, 125.46 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 3.86, residual support = 73.5: O HB2 PHE 95 - HN PHE 95 2.41 +/- 0.06 100.000% *100.0000% (0.87 3.86 73.46) = 100.000% kept Distance limit 4.01 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 = 4.19, residual support = 73.5: O HB3 PHE 95 - HN PHE 95 3.59 +/- 0.03 99.912% * 99.3254% (0.98 4.19 73.46) = 100.000% kept HG2 GLN 116 - HN PHE 95 11.67 +/- 0.41 0.086% * 0.4577% (0.95 0.02 0.02) = 0.000% HG2 GLU- 25 - HN PHE 95 23.03 +/- 0.38 0.001% * 0.2169% (0.45 0.02 0.02) = 0.000% Distance limit 4.50 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 = 3.45, residual support = 36.5: HB VAL 107 - HN PHE 95 2.97 +/- 0.54 99.194% * 98.4838% (0.99 3.45 36.50) = 99.997% kept HB3 PHE 45 - HN PHE 95 7.76 +/- 0.25 0.618% * 0.3954% (0.69 0.02 1.89) = 0.003% QE LYS+ 112 - HN PHE 95 9.78 +/- 0.71 0.177% * 0.3954% (0.69 0.02 0.02) = 0.001% QG GLU- 79 - HN PHE 95 16.08 +/- 1.04 0.009% * 0.2160% (0.38 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 95 20.00 +/- 0.85 0.002% * 0.3954% (0.69 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 95 23.10 +/- 0.29 0.001% * 0.1139% (0.20 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.02 A, kept. Peak 730 (1.18, 9.87, 125.46 ppm): 6 chemical-shift based assignments, quality = 0.793, support = 3.93, residual support = 16.4: QG2 THR 94 - HN PHE 95 2.40 +/- 0.25 62.201% * 81.9264% (0.87 3.97 13.84) = 88.849% kept QG2 VAL 107 - HN PHE 95 2.66 +/- 0.38 37.773% * 16.9309% (0.20 3.60 36.50) = 11.150% kept HG13 ILE 103 - HN PHE 95 9.78 +/- 0.36 0.016% * 0.2886% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 112 - HN PHE 95 11.62 +/- 0.39 0.006% * 0.4268% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 112 - HN PHE 95 12.45 +/- 0.72 0.004% * 0.2316% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - HN PHE 95 16.01 +/- 0.73 0.001% * 0.1956% (0.41 0.02 0.02) = 0.000% Distance limit 3.59 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 = 25.2: O HB THR 94 - HN THR 94 2.58 +/- 0.12 99.895% * 93.8031% (0.65 3.08 25.25) = 100.000% kept HD2 PRO 52 - HN THR 94 9.31 +/- 0.38 0.049% * 0.3213% (0.34 0.02 0.02) = 0.000% QB SER 85 - HN THR 94 12.00 +/- 0.36 0.010% * 0.9089% (0.97 0.02 0.02) = 0.000% QB SER 48 - HN THR 94 11.59 +/- 0.35 0.013% * 0.7197% (0.76 0.02 0.02) = 0.000% HA ALA 88 - HN THR 94 10.85 +/- 0.42 0.019% * 0.1649% (0.18 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 94 12.92 +/- 0.15 0.007% * 0.4584% (0.49 0.02 0.02) = 0.000% QB SER 117 - HN THR 94 13.87 +/- 0.32 0.004% * 0.2348% (0.25 0.02 0.02) = 0.000% HA LYS+ 65 - HN THR 94 17.87 +/- 0.42 0.001% * 0.8694% (0.92 0.02 0.02) = 0.000% HA ALA 120 - HN THR 94 18.39 +/- 0.38 0.001% * 0.8909% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - HN THR 94 18.14 +/- 0.39 0.001% * 0.5332% (0.57 0.02 0.02) = 0.000% HA2 GLY 16 - HN THR 94 20.59 +/- 0.50 0.000% * 0.9089% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HN THR 94 21.74 +/- 0.46 0.000% * 0.1864% (0.20 0.02 0.02) = 0.000% Distance limit 3.95 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 = 27.2: HB2 PHE 45 - HN THR 94 2.43 +/- 0.33 99.976% * 98.8926% (0.95 2.96 27.17) = 100.000% kept QE LYS+ 111 - HN THR 94 10.64 +/- 0.79 0.017% * 0.7071% (1.00 0.02 0.02) = 0.000% HB2 CYS 21 - HN THR 94 12.22 +/- 0.38 0.007% * 0.4003% (0.57 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.566, support = 1.5, residual support = 27.2: HB3 PHE 45 - HN THR 94 3.86 +/- 0.36 96.297% * 91.6934% (0.57 1.50 27.17) = 99.978% kept HB VAL 107 - HN THR 94 7.25 +/- 0.49 2.924% * 0.4274% (0.20 0.02 0.02) = 0.014% HG3 MET 96 - HN THR 94 9.54 +/- 0.29 0.468% * 0.6004% (0.28 0.02 1.30) = 0.003% QE LYS+ 112 - HN THR 94 10.88 +/- 0.77 0.227% * 1.2226% (0.57 0.02 0.02) = 0.003% HB3 ASP- 86 - HN THR 94 14.48 +/- 0.40 0.038% * 2.1403% (0.99 0.02 0.02) = 0.001% HB3 ASP- 62 - HN THR 94 14.46 +/- 0.37 0.041% * 1.4833% (0.69 0.02 0.02) = 0.001% HG2 GLU- 29 - HN THR 94 21.99 +/- 0.36 0.003% * 2.1403% (0.99 0.02 0.02) = 0.000% HG2 GLU- 36 - HN THR 94 25.23 +/- 1.22 0.001% * 0.2922% (0.14 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 734 (2.06, 8.03, 115.19 ppm): 11 chemical-shift based assignments, quality = 0.98, support = 4.29, residual support = 15.3: O HB2 PRO 93 - HN THR 94 4.00 +/- 0.06 96.286% * 97.7862% (0.98 4.29 15.34) = 99.991% kept HG3 PRO 52 - HN THR 94 7.29 +/- 0.12 2.627% * 0.1914% (0.41 0.02 0.02) = 0.005% HB VAL 108 - HN THR 94 8.97 +/- 0.68 0.850% * 0.3197% (0.69 0.02 0.02) = 0.003% HG2 PRO 58 - HN THR 94 12.55 +/- 0.45 0.104% * 0.1914% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN THR 94 13.99 +/- 0.39 0.053% * 0.3557% (0.76 0.02 0.02) = 0.000% HB ILE 119 - HN THR 94 14.71 +/- 0.49 0.040% * 0.2087% (0.45 0.02 0.02) = 0.000% HB2 GLN 30 - HN THR 94 16.72 +/- 0.52 0.018% * 0.2087% (0.45 0.02 0.02) = 0.000% HG3 GLN 30 - HN THR 94 17.39 +/- 0.59 0.015% * 0.0921% (0.20 0.02 0.02) = 0.000% HB2 GLU- 14 - HN THR 94 22.32 +/- 1.49 0.003% * 0.2266% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 94 22.18 +/- 0.61 0.003% * 0.1747% (0.38 0.02 0.02) = 0.000% HG2 MET 11 - HN THR 94 32.32 +/- 2.19 0.000% * 0.2449% (0.53 0.02 0.02) = 0.000% Distance limit 4.39 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 = 0.896, support = 2.73, residual support = 15.3: O HB3 PRO 93 - HN THR 94 3.69 +/- 0.08 92.436% * 93.6229% (0.90 2.73 15.34) = 99.961% kept HB3 ASP- 44 - HN THR 94 6.07 +/- 0.39 5.065% * 0.3716% (0.49 0.02 0.02) = 0.022% QB ALA 84 - HN THR 94 7.14 +/- 0.28 1.840% * 0.6622% (0.87 0.02 0.02) = 0.014% HG3 LYS+ 106 - HN THR 94 11.39 +/- 0.94 0.130% * 0.6622% (0.87 0.02 0.02) = 0.001% HB VAL 42 - HN THR 94 11.37 +/- 0.33 0.111% * 0.4322% (0.57 0.02 0.02) = 0.001% HG LEU 98 - HN THR 94 12.04 +/- 0.33 0.078% * 0.5834% (0.76 0.02 0.02) = 0.001% HB3 LEU 73 - HN THR 94 12.33 +/- 0.27 0.068% * 0.4939% (0.65 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 94 11.62 +/- 0.18 0.096% * 0.2865% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN THR 94 13.21 +/- 0.34 0.045% * 0.5834% (0.76 0.02 0.02) = 0.000% HB3 LEU 80 - HN THR 94 11.75 +/- 1.07 0.104% * 0.2123% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN THR 94 17.26 +/- 1.22 0.010% * 0.4322% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN THR 94 20.34 +/- 0.92 0.003% * 0.5244% (0.69 0.02 0.02) = 0.000% QB ALA 124 - HN THR 94 20.81 +/- 0.63 0.003% * 0.4939% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN THR 94 21.13 +/- 0.43 0.003% * 0.3716% (0.49 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 94 17.88 +/- 0.46 0.007% * 0.1337% (0.18 0.02 0.02) = 0.000% QB ALA 12 - HN THR 94 23.78 +/- 1.45 0.001% * 0.1337% (0.18 0.02 0.02) = 0.000% Distance limit 4.08 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 = 0.341, support = 3.51, residual support = 25.2: QG2 THR 94 - HN THR 94 3.77 +/- 0.09 97.357% * 94.3435% (0.34 3.51 25.25) = 99.966% kept HG12 ILE 89 - HN THR 94 7.14 +/- 0.39 2.243% * 1.2044% (0.76 0.02 5.50) = 0.029% HG3 LYS+ 111 - HN THR 94 10.18 +/- 0.94 0.284% * 1.3163% (0.84 0.02 0.02) = 0.004% HD2 LYS+ 112 - HN THR 94 13.81 +/- 0.90 0.048% * 1.1443% (0.73 0.02 0.02) = 0.001% HB3 LYS+ 112 - HN THR 94 13.63 +/- 0.40 0.045% * 0.4864% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HN THR 94 16.99 +/- 0.83 0.012% * 1.2619% (0.80 0.02 0.02) = 0.000% HG LEU 71 - HN THR 94 17.44 +/- 0.83 0.011% * 0.2432% (0.15 0.02 0.02) = 0.000% Distance limit 4.38 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 3.46 +/- 0.29 99.933% * 99.1801% (0.90 0.75 5.50) = 99.999% kept QG1 VAL 83 - HN THR 94 11.89 +/- 0.28 0.067% * 0.8199% (0.28 0.02 0.02) = 0.001% Distance limit 4.54 A violated in 0 structures by 0.00 A, kept. Peak 738 (2.27, 8.46, 118.59 ppm): 9 chemical-shift based assignments, quality = 0.135, support = 3.74, residual support = 61.8: HG3 MET 92 - HN MET 92 3.31 +/- 0.42 97.802% * 80.3744% (0.14 3.74 61.82) = 99.923% kept QG GLN 90 - HN MET 92 6.62 +/- 0.52 2.145% * 2.7520% (0.87 0.02 0.02) = 0.075% HB2 ASP- 44 - HN MET 92 12.66 +/- 0.37 0.042% * 3.1098% (0.98 0.02 0.02) = 0.002% HB3 PHE 72 - HN MET 92 18.60 +/- 0.84 0.004% * 2.9287% (0.92 0.02 0.02) = 0.000% HG12 ILE 119 - HN MET 92 17.91 +/- 0.47 0.005% * 1.6692% (0.53 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 92 24.54 +/- 0.91 0.001% * 3.1726% (1.00 0.02 0.02) = 0.000% QG GLU- 14 - HN MET 92 24.66 +/- 1.57 0.001% * 3.0618% (0.97 0.02 0.02) = 0.000% HB2 GLU- 29 - HN MET 92 23.96 +/- 0.85 0.001% * 0.6279% (0.20 0.02 0.02) = 0.000% QB MET 11 - HN MET 92 33.35 +/- 1.91 0.000% * 2.3038% (0.73 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 739 (1.89, 8.46, 118.59 ppm): 11 chemical-shift based assignments, quality = 0.998, support = 3.65, residual support = 61.8: O HB2 MET 92 - HN MET 92 3.18 +/- 0.33 98.420% * 97.5256% (1.00 3.65 61.82) = 99.998% kept HB3 GLN 90 - HN MET 92 6.75 +/- 0.67 1.276% * 0.0937% (0.18 0.02 0.02) = 0.001% HB ILE 56 - HN MET 92 9.51 +/- 0.44 0.173% * 0.3461% (0.65 0.02 0.02) = 0.001% QB LYS+ 81 - HN MET 92 10.51 +/- 0.62 0.100% * 0.1191% (0.22 0.02 0.02) = 0.000% QB LYS+ 106 - HN MET 92 12.82 +/- 0.45 0.026% * 0.1334% (0.25 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 92 17.84 +/- 0.40 0.004% * 0.5163% (0.97 0.02 0.02) = 0.000% HB3 GLN 30 - HN MET 92 21.29 +/- 0.67 0.001% * 0.5061% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 92 30.55 +/- 0.56 0.000% * 0.4284% (0.80 0.02 0.02) = 0.000% QB LYS+ 33 - HN MET 92 23.98 +/- 0.50 0.001% * 0.0724% (0.14 0.02 0.02) = 0.000% HB3 GLU- 14 - HN MET 92 28.18 +/- 1.80 0.000% * 0.0937% (0.18 0.02 0.02) = 0.000% HG3 MET 11 - HN MET 92 37.44 +/- 2.72 0.000% * 0.1651% (0.31 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.01 A, kept. Peak 740 (1.71, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.566, support = 3.98, residual support = 61.8: O HB3 MET 92 - HN MET 92 3.98 +/- 0.14 92.540% * 95.6885% (0.57 3.98 61.82) = 99.982% kept HG3 PRO 93 - HN MET 92 6.38 +/- 0.35 5.673% * 0.1681% (0.20 0.02 1.75) = 0.011% QG1 ILE 56 - HN MET 92 9.59 +/- 0.31 0.481% * 0.6492% (0.76 0.02 0.02) = 0.004% HB ILE 89 - HN MET 92 8.33 +/- 0.25 1.123% * 0.2118% (0.25 0.02 0.02) = 0.003% HD2 LYS+ 111 - HN MET 92 12.62 +/- 1.06 0.112% * 0.3808% (0.45 0.02 0.02) = 0.000% QD LYS+ 106 - HN MET 92 14.34 +/- 0.87 0.046% * 0.7618% (0.90 0.02 0.02) = 0.000% HB2 LEU 73 - HN MET 92 16.46 +/- 0.26 0.019% * 0.6169% (0.73 0.02 0.02) = 0.000% QD LYS+ 99 - HN MET 92 23.14 +/- 0.36 0.002% * 0.7842% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN MET 92 24.22 +/- 0.60 0.002% * 0.5495% (0.65 0.02 0.02) = 0.000% HB2 LEU 123 - HN MET 92 26.06 +/- 0.69 0.001% * 0.1891% (0.22 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 741 (1.25, 8.46, 118.59 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 3.03, residual support = 8.96: QB ALA 91 - HN MET 92 3.04 +/- 0.30 99.559% * 96.1597% (1.00 3.03 8.96) = 99.998% kept QG2 ILE 56 - HN MET 92 7.69 +/- 0.28 0.408% * 0.4364% (0.69 0.02 0.02) = 0.002% HG2 LYS+ 74 - HN MET 92 12.27 +/- 0.83 0.026% * 0.4110% (0.65 0.02 0.02) = 0.000% QG2 THR 23 - HN MET 92 16.66 +/- 0.81 0.004% * 0.1257% (0.20 0.02 0.02) = 0.000% QG2 THR 39 - HN MET 92 22.07 +/- 0.35 0.001% * 0.6339% (1.00 0.02 0.02) = 0.000% QB ALA 34 - HN MET 92 19.93 +/- 0.36 0.001% * 0.3092% (0.49 0.02 0.02) = 0.000% HG13 ILE 19 - HN MET 92 22.02 +/- 0.46 0.001% * 0.5511% (0.87 0.02 0.02) = 0.000% HG LEU 71 - HN MET 92 23.64 +/- 0.98 0.001% * 0.3853% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN MET 92 25.89 +/- 0.68 0.000% * 0.4364% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN MET 92 31.45 +/- 0.66 0.000% * 0.5511% (0.87 0.02 0.02) = 0.000% Distance limit 3.51 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 = 7.83: HA ILE 89 - HN ALA 91 3.49 +/- 0.40 99.617% * 96.1983% (0.61 2.49 7.83) = 100.000% kept HB THR 118 - HN ALA 91 16.57 +/- 0.72 0.011% * 1.2061% (0.95 0.02 0.02) = 0.000% HB3 SER 82 - HN ALA 91 13.30 +/- 0.56 0.041% * 0.2233% (0.18 0.02 0.02) = 0.000% HB3 SER 82 - HN TRP 27 9.69 +/- 0.85 0.265% * 0.0276% (0.02 0.02 0.02) = 0.000% HB3 SER 37 - HN TRP 27 15.08 +/- 0.29 0.018% * 0.0956% (0.07 0.02 0.02) = 0.000% HB THR 39 - HN TRP 27 14.69 +/- 0.55 0.022% * 0.0706% (0.06 0.02 0.02) = 0.000% HA ILE 89 - HN TRP 27 15.86 +/- 0.40 0.014% * 0.0956% (0.07 0.02 0.02) = 0.000% QB SER 13 - HN TRP 27 17.73 +/- 1.89 0.010% * 0.0648% (0.05 0.02 0.02) = 0.000% HB THR 39 - HN ALA 91 24.39 +/- 0.43 0.001% * 0.5716% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN ALA 91 26.60 +/- 0.65 0.001% * 0.7734% (0.61 0.02 0.02) = 0.000% HB THR 118 - HN TRP 27 22.71 +/- 0.48 0.002% * 0.1490% (0.12 0.02 0.02) = 0.000% QB SER 13 - HN ALA 91 28.60 +/- 1.18 0.000% * 0.5242% (0.41 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 743 (2.17, 7.72, 122.85 ppm): 14 chemical-shift based assignments, quality = 0.726, support = 4.97, residual support = 32.5: HB2 GLN 90 - HN ALA 91 3.97 +/- 0.26 62.578% * 98.1092% (0.73 4.97 32.54) = 99.980% kept HG3 GLU- 29 - HN TRP 27 5.33 +/- 0.24 11.157% * 0.0603% (0.11 0.02 0.02) = 0.011% HB3 GLU- 29 - HN TRP 27 5.95 +/- 0.75 8.822% * 0.0354% (0.07 0.02 0.02) = 0.005% HB2 GLU- 25 - HN TRP 27 4.96 +/- 0.08 16.737% * 0.0133% (0.02 0.02 0.16) = 0.004% HB3 GLU- 79 - HN ALA 91 12.45 +/- 0.97 0.074% * 0.1076% (0.20 0.02 0.02) = 0.000% HB3 GLU- 79 - HN TRP 27 8.83 +/- 0.52 0.567% * 0.0133% (0.02 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 91 22.71 +/- 0.57 0.002% * 0.4878% (0.90 0.02 0.02) = 0.000% HB2 GLN 90 - HN TRP 27 16.38 +/- 1.14 0.014% * 0.0488% (0.09 0.02 0.02) = 0.000% QB GLU- 36 - HN TRP 27 13.72 +/- 0.23 0.037% * 0.0168% (0.03 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ALA 91 23.09 +/- 0.95 0.002% * 0.2862% (0.53 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ALA 91 20.84 +/- 0.54 0.003% * 0.1076% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN TRP 27 19.39 +/- 0.28 0.005% * 0.0636% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 91 28.43 +/- 0.88 0.000% * 0.5145% (0.95 0.02 0.02) = 0.000% QB GLU- 36 - HN ALA 91 26.00 +/- 0.57 0.001% * 0.1356% (0.25 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 744 (1.86, 7.72, 122.85 ppm): 28 chemical-shift based assignments, quality = 0.991, support = 4.97, residual support = 32.5: HB3 GLN 90 - HN ALA 91 3.31 +/- 0.40 85.467% * 96.1754% (0.99 4.97 32.54) = 99.989% kept HB2 MET 92 - HN ALA 91 5.06 +/- 0.58 11.058% * 0.0603% (0.15 0.02 8.96) = 0.008% QB LYS+ 81 - HN ALA 91 8.37 +/- 0.78 0.459% * 0.3770% (0.97 0.02 0.02) = 0.002% QB LYS+ 106 - HN ALA 91 10.65 +/- 0.64 0.086% * 0.3695% (0.95 0.02 0.02) = 0.000% HB3 GLN 30 - HN TRP 27 6.03 +/- 0.28 2.515% * 0.0120% (0.03 0.02 0.02) = 0.000% HB3 PRO 52 - HN ALA 91 10.40 +/- 0.55 0.119% * 0.0974% (0.25 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 91 12.08 +/- 0.51 0.043% * 0.2212% (0.57 0.02 0.02) = 0.000% QB LYS+ 33 - HN TRP 27 9.67 +/- 0.44 0.159% * 0.0483% (0.12 0.02 0.02) = 0.000% QB LYS+ 81 - HN TRP 27 11.63 +/- 0.59 0.049% * 0.0466% (0.12 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 91 16.97 +/- 0.69 0.006% * 0.3770% (0.97 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 91 16.62 +/- 0.73 0.006% * 0.3695% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 91 16.87 +/- 0.70 0.005% * 0.3829% (0.98 0.02 0.02) = 0.000% QB LYS+ 33 - HN ALA 91 22.41 +/- 0.50 0.001% * 0.3906% (1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HN TRP 27 16.75 +/- 1.08 0.006% * 0.0478% (0.12 0.02 0.02) = 0.000% QB LYS+ 106 - HN TRP 27 16.54 +/- 0.49 0.006% * 0.0457% (0.12 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 91 19.53 +/- 0.76 0.002% * 0.0974% (0.25 0.02 0.02) = 0.000% HB ILE 103 - HN TRP 27 17.92 +/- 0.52 0.004% * 0.0457% (0.12 0.02 0.02) = 0.000% HB3 ASP- 105 - HN TRP 27 19.76 +/- 0.42 0.002% * 0.0473% (0.12 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 91 28.69 +/- 1.26 0.000% * 0.3606% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN TRP 27 19.42 +/- 0.26 0.002% * 0.0198% (0.05 0.02 0.02) = 0.000% HG LEU 123 - HN ALA 91 25.66 +/- 0.81 0.000% * 0.0974% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 91 28.39 +/- 0.46 0.000% * 0.1606% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - HN TRP 27 23.12 +/- 0.55 0.001% * 0.0446% (0.11 0.02 0.02) = 0.000% HB ILE 56 - HN TRP 27 22.03 +/- 0.37 0.001% * 0.0273% (0.07 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN TRP 27 26.08 +/- 0.49 0.000% * 0.0466% (0.12 0.02 0.02) = 0.000% HB2 MET 92 - HN TRP 27 20.72 +/- 0.64 0.002% * 0.0074% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HN TRP 27 23.67 +/- 0.50 0.001% * 0.0120% (0.03 0.02 0.02) = 0.000% HG LEU 123 - HN TRP 27 27.98 +/- 0.93 0.000% * 0.0120% (0.03 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.03 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 +/- 0.12 98.150% * 95.5705% (0.92 3.08 12.42) = 99.999% kept QG2 THR 23 - HN TRP 27 5.08 +/- 0.75 1.773% * 0.0342% (0.05 0.02 2.00) = 0.001% QG2 ILE 56 - HN ALA 91 9.56 +/- 0.27 0.022% * 0.6216% (0.92 0.02 0.02) = 0.000% QB ALA 34 - HN TRP 27 9.57 +/- 0.20 0.022% * 0.0636% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ALA 91 12.83 +/- 0.74 0.004% * 0.2527% (0.38 0.02 0.02) = 0.000% HG13 ILE 19 - HN TRP 27 11.47 +/- 0.36 0.008% * 0.0505% (0.07 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 91 15.65 +/- 0.71 0.001% * 0.2768% (0.41 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 91 18.24 +/- 0.47 0.000% * 0.5146% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN TRP 27 11.56 +/- 0.45 0.007% * 0.0312% (0.05 0.02 0.02) = 0.000% HG LEU 71 - HN TRP 27 11.68 +/- 1.26 0.008% * 0.0284% (0.04 0.02 0.02) = 0.000% QG2 THR 39 - HN TRP 27 13.76 +/- 0.59 0.003% * 0.0768% (0.11 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 91 21.01 +/- 0.45 0.000% * 0.6216% (0.92 0.02 0.02) = 0.000% QG2 ILE 56 - HN TRP 27 16.47 +/- 0.30 0.001% * 0.0768% (0.11 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 91 21.92 +/- 0.45 0.000% * 0.4084% (0.61 0.02 0.02) = 0.000% QB ALA 91 - HN TRP 27 16.73 +/- 0.46 0.001% * 0.0768% (0.11 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 91 22.48 +/- 1.01 0.000% * 0.2297% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN TRP 27 19.18 +/- 0.55 0.000% * 0.0830% (0.12 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 91 23.74 +/- 0.71 0.000% * 0.2768% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN TRP 27 17.91 +/- 1.02 0.001% * 0.0342% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 91 29.08 +/- 0.59 0.000% * 0.6719% (1.00 0.02 0.02) = 0.000% Distance limit 3.31 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 = 158.5: O HA LYS+ 102 - HN LYS+ 102 2.93 +/- 0.01 99.990% * 96.9746% (0.18 5.16 158.45) = 100.000% kept HA LEU 71 - HN LYS+ 102 14.01 +/- 1.14 0.009% * 0.8828% (0.41 0.02 0.02) = 0.000% HA ALA 20 - HN LYS+ 102 20.32 +/- 1.17 0.001% * 2.1426% (1.00 0.02 0.02) = 0.000% Distance limit 4.00 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 3.25 +/- 0.18 99.847% * 96.2275% (0.61 3.13 12.53) = 99.999% kept HA ALA 34 - HN LYS+ 102 10.33 +/- 1.01 0.105% * 0.4166% (0.41 0.02 0.02) = 0.000% HA ASN 28 - HN LYS+ 102 12.57 +/- 1.38 0.033% * 0.2527% (0.25 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 102 18.38 +/- 1.35 0.003% * 1.0043% (0.99 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 102 19.28 +/- 0.61 0.003% * 0.7744% (0.76 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 102 17.95 +/- 0.30 0.004% * 0.2817% (0.28 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 102 20.12 +/- 1.18 0.002% * 0.3128% (0.31 0.02 0.02) = 0.000% HA GLU- 25 - HN LYS+ 102 18.14 +/- 1.43 0.003% * 0.1563% (0.15 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 102 25.19 +/- 0.64 0.000% * 0.5737% (0.57 0.02 0.02) = 0.000% Distance limit 4.20 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 3.20 +/- 0.53 99.986% * 97.9818% (0.28 3.13 12.53) = 100.000% kept HB2 TRP 27 - HN LYS+ 102 15.64 +/- 1.32 0.013% * 1.0091% (0.45 0.02 0.02) = 0.000% HD2 PRO 93 - HN LYS+ 102 23.08 +/- 0.43 0.001% * 1.0091% (0.45 0.02 0.02) = 0.000% Distance limit 4.29 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 16.18 +/- 0.56 21.432% * 12.0512% (0.84 0.02 0.02) = 26.249% kept QB GLU- 15 - HN LYS+ 102 17.68 +/- 1.68 13.638% * 13.6482% (0.95 0.02 0.02) = 18.917% kept HB ILE 19 - HN LYS+ 102 17.25 +/- 1.19 14.566% * 11.0262% (0.76 0.02 0.02) = 16.323% kept HG3 GLN 30 - HN LYS+ 102 15.76 +/- 1.21 25.290% * 3.5976% (0.25 0.02 0.02) = 9.247% kept HB3 GLU- 25 - HN LYS+ 102 20.46 +/- 1.47 5.301% * 14.4279% (1.00 0.02 0.02) = 7.773% kept HG2 PRO 68 - HN LYS+ 102 19.96 +/- 1.64 6.866% * 9.9106% (0.69 0.02 0.02) = 6.916% kept HB3 PRO 68 - HN LYS+ 102 19.92 +/- 0.95 6.170% * 8.7509% (0.61 0.02 0.02) = 5.488% kept HB2 LYS+ 111 - HN LYS+ 102 21.91 +/- 0.80 3.542% * 12.9393% (0.90 0.02 0.02) = 4.657% kept HB2 GLN 17 - HN LYS+ 102 22.15 +/- 1.09 3.194% * 13.6482% (0.95 0.02 0.02) = 4.431% kept Distance limit 4.45 A violated in 20 structures by 7.97 A, eliminated. Peak unassigned. Peak 752 (1.81, 7.76, 120.90 ppm): 10 chemical-shift based assignments, quality = 0.98, support = 4.64, residual support = 158.4: O QB LYS+ 102 - HN LYS+ 102 2.57 +/- 0.09 98.927% * 97.6487% (0.98 4.64 158.45) = 99.998% kept HG12 ILE 103 - HN LYS+ 102 5.97 +/- 0.44 0.689% * 0.1925% (0.45 0.02 22.54) = 0.001% HB VAL 41 - HN LYS+ 102 7.36 +/- 1.64 0.368% * 0.2604% (0.61 0.02 0.02) = 0.001% HB2 LEU 71 - HN LYS+ 102 11.66 +/- 1.36 0.014% * 0.3851% (0.90 0.02 0.02) = 0.000% QB LYS+ 66 - HN LYS+ 102 17.65 +/- 0.54 0.001% * 0.3438% (0.80 0.02 0.02) = 0.000% QB LYS+ 65 - HN LYS+ 102 20.21 +/- 0.55 0.000% * 0.3963% (0.92 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 102 22.67 +/- 0.45 0.000% * 0.4209% (0.98 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 102 20.57 +/- 0.92 0.000% * 0.0956% (0.22 0.02 0.02) = 0.000% HB3 GLN 17 - HN LYS+ 102 22.39 +/- 1.03 0.000% * 0.1611% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 102 26.97 +/- 0.52 0.000% * 0.0956% (0.22 0.02 0.02) = 0.000% Distance limit 3.11 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 = 3.85, residual support = 118.6: HG2 LYS+ 102 - HN LYS+ 102 3.52 +/- 0.33 59.438% * 61.7897% (0.28 4.41 158.45) = 74.691% kept QB LEU 98 - HN LYS+ 102 3.94 +/- 0.81 40.482% * 30.7396% (0.28 2.19 1.14) = 25.308% kept HD3 LYS+ 121 - HN LYS+ 102 13.36 +/- 1.19 0.028% * 0.5710% (0.57 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 102 13.05 +/- 1.31 0.024% * 0.3785% (0.38 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 102 15.27 +/- 1.06 0.009% * 0.7707% (0.76 0.02 0.02) = 0.000% HG12 ILE 19 - HN LYS+ 102 18.15 +/- 1.29 0.003% * 1.0063% (1.00 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 102 18.25 +/- 1.74 0.003% * 0.9996% (0.99 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 102 19.18 +/- 0.65 0.002% * 0.9045% (0.90 0.02 0.02) = 0.000% HB2 LEU 80 - HN LYS+ 102 18.75 +/- 1.27 0.003% * 0.7323% (0.73 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 102 19.82 +/- 0.59 0.002% * 1.0063% (1.00 0.02 0.02) = 0.000% QG LYS+ 66 - HN LYS+ 102 19.12 +/- 1.00 0.003% * 0.5710% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 102 19.86 +/- 1.08 0.002% * 0.5306% (0.53 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.01 A, kept. Peak 754 (0.74, 7.76, 120.90 ppm): 7 chemical-shift based assignments, quality = 0.73, support = 0.774, residual support = 0.536: QD2 LEU 104 - HN LYS+ 102 3.63 +/- 0.37 73.654% * 28.0234% (0.95 0.20 0.31) = 72.155% kept QD1 LEU 98 - HN LYS+ 102 5.22 +/- 0.68 12.742% * 61.3806% (0.18 2.31 1.14) = 27.341% kept QG1 VAL 41 - HN LYS+ 102 5.32 +/- 0.96 13.037% * 1.0337% (0.34 0.02 0.02) = 0.471% QG1 VAL 43 - HN LYS+ 102 8.65 +/- 0.91 0.539% * 1.5943% (0.53 0.02 0.02) = 0.030% QD1 ILE 19 - HN LYS+ 102 15.68 +/- 1.16 0.014% * 3.0236% (1.00 0.02 0.02) = 0.002% QG2 VAL 18 - HN LYS+ 102 16.36 +/- 0.82 0.010% * 2.3158% (0.76 0.02 0.02) = 0.001% QG2 THR 46 - HN LYS+ 102 19.09 +/- 0.80 0.004% * 2.6286% (0.87 0.02 0.02) = 0.000% Distance limit 4.24 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 = 6.29, residual support = 39.4: O HA ILE 89 - HN GLN 90 2.66 +/- 0.31 99.978% * 98.6630% (0.61 6.29 39.38) = 100.000% kept HB3 SER 82 - HN GLN 90 11.76 +/- 0.60 0.019% * 0.0905% (0.18 0.02 0.02) = 0.000% HB THR 118 - HN GLN 90 15.98 +/- 0.49 0.003% * 0.4889% (0.95 0.02 0.02) = 0.000% HB THR 39 - HN GLN 90 22.29 +/- 0.70 0.000% * 0.2317% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 90 24.43 +/- 0.88 0.000% * 0.3135% (0.61 0.02 0.02) = 0.000% QB SER 13 - HN GLN 90 26.76 +/- 1.53 0.000% * 0.2125% (0.41 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.03 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 2.69 +/- 0.41 99.589% * 97.8093% (0.90 5.68 89.66) = 99.999% kept HG3 MET 92 - HN GLN 90 8.16 +/- 0.86 0.367% * 0.2330% (0.61 0.02 0.02) = 0.001% HB2 ASP- 44 - HN GLN 90 11.15 +/- 0.82 0.033% * 0.2789% (0.73 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLN 90 16.58 +/- 1.40 0.003% * 0.3208% (0.84 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLN 90 17.99 +/- 0.66 0.002% * 0.3807% (0.99 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLN 90 15.86 +/- 0.56 0.004% * 0.0958% (0.25 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLN 90 19.83 +/- 0.98 0.001% * 0.2789% (0.73 0.02 0.02) = 0.000% QG GLU- 14 - HN GLN 90 22.93 +/- 1.74 0.000% * 0.2936% (0.76 0.02 0.02) = 0.000% QG GLU- 15 - HN GLN 90 22.38 +/- 1.61 0.000% * 0.2330% (0.61 0.02 0.02) = 0.000% QB MET 11 - HN GLN 90 31.43 +/- 1.86 0.000% * 0.0760% (0.20 0.02 0.02) = 0.000% Distance limit 4.03 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 = 89.6: O HB3 GLN 90 - HN GLN 90 3.75 +/- 0.15 92.951% * 96.8606% (0.92 5.58 89.66) = 99.984% kept HB2 MET 92 - HN GLN 90 6.47 +/- 0.80 4.948% * 0.1410% (0.38 0.02 0.02) = 0.008% QB LYS+ 81 - HN GLN 90 7.59 +/- 0.68 1.661% * 0.3626% (0.97 0.02 0.02) = 0.007% QB LYS+ 106 - HN GLN 90 9.94 +/- 0.57 0.288% * 0.3683% (0.98 0.02 0.02) = 0.001% HB ILE 56 - HN GLN 90 12.14 +/- 0.41 0.083% * 0.3260% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 90 15.38 +/- 0.51 0.020% * 0.2581% (0.69 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 90 15.77 +/- 0.52 0.017% * 0.2872% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 90 17.35 +/- 0.67 0.010% * 0.2729% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HN GLN 90 17.22 +/- 1.06 0.011% * 0.1977% (0.53 0.02 0.02) = 0.000% QB LYS+ 33 - HN GLN 90 20.37 +/- 0.80 0.004% * 0.3260% (0.87 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 90 19.41 +/- 0.46 0.005% * 0.0837% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 90 26.40 +/- 0.50 0.001% * 0.2729% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 90 27.00 +/- 1.29 0.001% * 0.2431% (0.65 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 3 structures by 0.20 A, kept. Peak 759 (0.64, 8.62, 127.39 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 7.15, residual support = 39.4: QG2 ILE 89 - HN GLN 90 1.84 +/- 0.18 100.000% *100.0000% (0.65 7.15 39.38) = 100.000% kept Distance limit 3.87 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 = 5.74, residual support = 39.4: QD1 ILE 89 - HN GLN 90 4.25 +/- 0.21 94.482% * 99.5347% (0.49 5.74 39.38) = 99.990% kept QG2 VAL 75 - HN GLN 90 7.79 +/- 0.89 2.788% * 0.1777% (0.25 0.02 0.02) = 0.005% QG2 VAL 83 - HN GLN 90 7.76 +/- 0.56 2.634% * 0.1777% (0.25 0.02 0.02) = 0.005% QG2 VAL 42 - HN GLN 90 13.44 +/- 0.65 0.095% * 0.1099% (0.15 0.02 0.02) = 0.000% Distance limit 4.40 A violated in 0 structures by 0.03 A, kept. Peak 761 (3.98, 7.91, 118.70 ppm): 13 chemical-shift based assignments, quality = 0.991, support = 4.12, residual support = 7.16: O HA ALA 88 - HN ILE 89 3.20 +/- 0.13 96.163% * 97.1645% (0.99 4.12 7.16) = 99.995% kept QB SER 85 - HN ILE 89 5.53 +/- 0.18 3.715% * 0.1059% (0.22 0.02 0.02) = 0.004% HB2 SER 82 - HN ILE 89 10.22 +/- 0.27 0.095% * 0.3078% (0.65 0.02 0.02) = 0.000% HD2 PRO 52 - HN ILE 89 15.31 +/- 0.43 0.008% * 0.4127% (0.87 0.02 0.02) = 0.000% HA SER 48 - HN ILE 89 15.74 +/- 0.64 0.007% * 0.4592% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HN ILE 89 19.59 +/- 0.52 0.002% * 0.4664% (0.98 0.02 0.02) = 0.000% HA VAL 18 - HN ILE 89 18.27 +/- 0.23 0.003% * 0.2694% (0.57 0.02 0.02) = 0.000% HA GLU- 29 - HN ILE 89 18.94 +/- 0.32 0.002% * 0.2503% (0.53 0.02 0.02) = 0.000% HA LYS+ 33 - HN ILE 89 22.26 +/- 0.43 0.001% * 0.1786% (0.38 0.02 0.02) = 0.000% HA GLN 116 - HN ILE 89 20.70 +/- 0.35 0.001% * 0.0734% (0.15 0.02 0.02) = 0.000% HA VAL 70 - HN ILE 89 20.80 +/- 0.16 0.001% * 0.0734% (0.15 0.02 0.02) = 0.000% HA LYS+ 65 - HN ILE 89 24.07 +/- 0.39 0.001% * 0.1323% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - HN ILE 89 25.52 +/- 0.64 0.000% * 0.1059% (0.22 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 762 (3.89, 7.91, 118.70 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.99, residual support = 215.5: O HA ILE 89 - HN ILE 89 2.89 +/- 0.02 99.993% * 98.3531% (0.34 5.99 215.49) = 100.000% kept HB THR 118 - HN ILE 89 16.43 +/- 0.29 0.003% * 0.6992% (0.73 0.02 0.02) = 0.000% HA PHE 60 - HN ILE 89 16.52 +/- 0.21 0.003% * 0.2144% (0.22 0.02 0.02) = 0.000% HB THR 39 - HN ILE 89 20.74 +/- 0.22 0.001% * 0.2144% (0.22 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 89 22.63 +/- 0.52 0.000% * 0.3284% (0.34 0.02 0.02) = 0.000% QB SER 13 - HN ILE 89 26.92 +/- 1.53 0.000% * 0.1905% (0.20 0.02 0.02) = 0.000% Distance limit 3.65 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 = 5.56, residual support = 215.5: O HB ILE 89 - HN ILE 89 2.74 +/- 0.07 99.784% * 98.9007% (0.45 5.56 215.49) = 99.999% kept HB VAL 43 - HN ILE 89 8.50 +/- 0.29 0.117% * 0.4174% (0.53 0.02 0.02) = 0.000% QD LYS+ 81 - HN ILE 89 9.17 +/- 0.96 0.098% * 0.3557% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ILE 89 17.91 +/- 0.46 0.001% * 0.3262% (0.41 0.02 0.02) = 0.000% Distance limit 3.23 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 = 5.73, residual support = 215.5: HG12 ILE 89 - HN ILE 89 1.91 +/- 0.10 99.939% * 97.9051% (0.76 5.73 215.49) = 100.000% kept QB ALA 91 - HN ILE 89 6.85 +/- 0.85 0.059% * 0.1380% (0.31 0.02 7.83) = 0.000% HG2 LYS+ 74 - HN ILE 89 12.97 +/- 0.57 0.001% * 0.3878% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 89 15.19 +/- 1.03 0.000% * 0.3071% (0.69 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 89 19.39 +/- 0.78 0.000% * 0.4009% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 89 19.67 +/- 0.57 0.000% * 0.3734% (0.84 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 89 20.22 +/- 0.36 0.000% * 0.2892% (0.65 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 89 18.28 +/- 0.34 0.000% * 0.1380% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 89 24.50 +/- 0.75 0.000% * 0.0605% (0.14 0.02 0.02) = 0.000% Distance limit 3.20 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 = 6.33, residual support = 215.5: QG2 ILE 89 - HN ILE 89 3.74 +/- 0.02 98.822% * 99.7854% (1.00 6.33 215.49) = 99.998% kept QG1 VAL 83 - HN ILE 89 7.85 +/- 0.10 1.159% * 0.1660% (0.53 0.02 0.02) = 0.002% QD1 LEU 104 - HN ILE 89 15.58 +/- 0.22 0.019% * 0.0487% (0.15 0.02 0.02) = 0.000% Distance limit 4.07 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 = 5.51, residual support = 215.5: HG13 ILE 89 - HN ILE 89 2.72 +/- 0.29 100.000% *100.0000% (0.90 5.51 215.49) = 100.000% kept Distance limit 3.79 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 = 11.6: O HA ALA 88 - HN ALA 88 2.23 +/- 0.01 99.981% * 91.6032% (0.84 1.63 11.61) = 100.000% kept HB2 SER 82 - HN ALA 88 9.49 +/- 0.40 0.017% * 1.2050% (0.90 0.02 0.02) = 0.000% HA SER 48 - HN ALA 88 17.88 +/- 0.62 0.000% * 1.3170% (0.98 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 88 17.70 +/- 0.40 0.000% * 0.8149% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HN ALA 88 18.96 +/- 0.29 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HA GLN 32 - HN ALA 88 19.34 +/- 0.53 0.000% * 1.0759% (0.80 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 88 20.05 +/- 0.27 0.000% * 1.1223% (0.84 0.02 0.02) = 0.000% HA LYS+ 33 - HN ALA 88 22.45 +/- 0.43 0.000% * 0.8692% (0.65 0.02 0.02) = 0.000% HA VAL 70 - HN ALA 88 21.85 +/- 0.27 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 88 22.56 +/- 0.36 0.000% * 0.4583% (0.34 0.02 0.02) = 0.000% Distance limit 2.94 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 = 1.98, residual support = 11.6: O QB ALA 88 - HN ALA 88 2.93 +/- 0.05 94.795% * 91.7660% (0.73 1.98 11.61) = 99.987% kept QB ALA 84 - HN ALA 88 4.82 +/- 0.17 4.941% * 0.1973% (0.15 0.02 0.02) = 0.011% QG2 THR 77 - HN ALA 88 8.51 +/- 0.39 0.166% * 0.4361% (0.34 0.02 0.02) = 0.001% HB3 LEU 80 - HN ALA 88 10.63 +/- 1.01 0.049% * 0.8782% (0.69 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 88 11.30 +/- 0.65 0.031% * 0.2846% (0.22 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 88 15.34 +/- 0.39 0.005% * 1.0679% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 88 16.05 +/- 0.94 0.004% * 1.1466% (0.90 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 88 14.44 +/- 0.39 0.007% * 0.5732% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 88 19.93 +/- 0.42 0.001% * 1.2785% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 88 19.87 +/- 0.29 0.001% * 0.7238% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ALA 88 23.86 +/- 0.89 0.000% * 1.2532% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 88 25.65 +/- 0.83 0.000% * 0.3946% (0.31 0.02 0.02) = 0.000% Distance limit 3.47 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 3.61 +/- 0.03 99.963% * 99.1873% (0.73 3.84 65.65) = 100.000% kept HB THR 46 - HN TRP 87 14.25 +/- 0.39 0.027% * 0.2427% (0.34 0.02 0.02) = 0.000% HB2 PHE 60 - HN TRP 87 17.41 +/- 0.48 0.008% * 0.4603% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HN TRP 87 22.79 +/- 1.01 0.002% * 0.1098% (0.15 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 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 3.20 +/- 0.06 99.940% * 97.3989% (0.80 3.81 22.29) = 100.000% kept HB2 ASN 28 - HN TRP 87 13.91 +/- 0.30 0.015% * 0.6385% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN TRP 87 14.07 +/- 0.37 0.014% * 0.3359% (0.53 0.02 0.02) = 0.000% HB2 ASP- 76 - HN TRP 87 12.88 +/- 0.29 0.024% * 0.0985% (0.15 0.02 0.02) = 0.000% QE LYS+ 33 - HN TRP 87 18.83 +/- 1.12 0.003% * 0.6258% (0.98 0.02 0.02) = 0.000% HB2 ASN 35 - HN TRP 87 17.44 +/- 0.69 0.004% * 0.2862% (0.45 0.02 0.02) = 0.000% QE LYS+ 65 - HN TRP 87 23.29 +/- 0.89 0.001% * 0.6162% (0.97 0.02 0.02) = 0.000% Distance limit 3.77 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 2.40 +/- 0.04 99.998% * 99.1361% (1.00 3.37 65.65) = 100.000% kept HG2 GLU- 25 - HN TRP 87 15.38 +/- 0.29 0.001% * 0.2867% (0.49 0.02 0.02) = 0.000% HG3 GLN 116 - HN TRP 87 24.44 +/- 0.50 0.000% * 0.5773% (0.98 0.02 0.02) = 0.000% Distance limit 3.23 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 = 2.14, residual support = 4.9: QB ALA 88 - HN TRP 87 4.41 +/- 0.04 97.522% * 96.5409% (0.53 2.15 4.90) = 99.962% kept QG2 THR 77 - HN TRP 87 8.40 +/- 0.42 2.196% * 1.5338% (0.90 0.02 0.02) = 0.036% QG2 THR 23 - HN TRP 87 12.94 +/- 0.34 0.155% * 0.8998% (0.53 0.02 0.02) = 0.001% QB ALA 34 - HN TRP 87 13.81 +/- 0.37 0.105% * 0.3808% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN TRP 87 18.88 +/- 0.49 0.016% * 0.2639% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN TRP 87 22.47 +/- 0.89 0.006% * 0.3808% (0.22 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.00 A, kept. Peak 774 (0.08, 7.69, 117.92 ppm): 3 chemical-shift based assignments, quality = 0.879, support = 1.45, residual support = 16.5: QG2 VAL 83 - HN TRP 87 4.23 +/- 0.08 74.377% * 30.7515% (0.97 0.82 18.90) = 57.000% kept QD1 ILE 89 - HN TRP 87 5.11 +/- 0.25 25.158% * 68.5713% (0.76 2.30 13.36) = 42.992% kept QD2 LEU 31 - HN TRP 87 9.95 +/- 0.49 0.465% * 0.6771% (0.87 0.02 2.20) = 0.008% Distance limit 4.24 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 = 0.448, support = 1.01, residual support = 18.9: QG2 VAL 83 - HE1 TRP 87 2.04 +/- 0.18 99.902% * 96.8924% (0.45 1.01 18.90) = 99.997% kept QD1 ILE 89 - HE1 TRP 87 6.55 +/- 0.23 0.098% * 3.1076% (0.73 0.02 13.36) = 0.003% Distance limit 4.62 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 = 13.4: QB SER 85 - HN ASP- 86 2.91 +/- 0.06 96.402% * 96.0038% (0.76 3.33 13.43) = 99.987% kept HA ALA 88 - HN ASP- 86 5.54 +/- 0.07 2.033% * 0.5179% (0.69 0.02 0.02) = 0.011% HB2 SER 82 - HN ASP- 86 5.94 +/- 0.50 1.516% * 0.1163% (0.15 0.02 0.02) = 0.002% HB THR 94 - HN ASP- 86 10.73 +/- 0.28 0.039% * 0.1163% (0.15 0.02 0.02) = 0.000% HA GLN 32 - HN ASP- 86 17.65 +/- 0.56 0.002% * 0.5475% (0.73 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASP- 86 18.99 +/- 0.43 0.001% * 0.6762% (0.90 0.02 0.02) = 0.000% QB SER 48 - HN ASP- 86 15.38 +/- 0.58 0.005% * 0.1679% (0.22 0.02 0.02) = 0.000% HA SER 48 - HN ASP- 86 17.61 +/- 0.69 0.002% * 0.3380% (0.45 0.02 0.02) = 0.000% HA LYS+ 65 - HN ASP- 86 26.41 +/- 0.54 0.000% * 0.6298% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN ASP- 86 26.93 +/- 0.76 0.000% * 0.5762% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN ASP- 86 27.59 +/- 0.50 0.000% * 0.3100% (0.41 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 777 (3.82, 8.31, 124.24 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 2.25, residual support = 10.8: HA VAL 83 - HN ASP- 86 3.16 +/- 0.07 99.990% * 95.3192% (0.61 2.25 10.83) = 100.000% kept HA GLN 30 - HN ASP- 86 17.48 +/- 0.54 0.004% * 0.8473% (0.61 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 86 18.66 +/- 0.79 0.002% * 0.7909% (0.57 0.02 0.02) = 0.000% HB2 CYS 53 - HN ASP- 86 21.25 +/- 0.75 0.001% * 1.3481% (0.97 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 86 19.27 +/- 0.46 0.002% * 0.7350% (0.53 0.02 0.02) = 0.000% HD2 PRO 58 - HN ASP- 86 23.50 +/- 0.37 0.001% * 0.9596% (0.69 0.02 0.02) = 0.000% Distance limit 4.05 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 2.41 +/- 0.14 99.992% * 98.4819% (0.98 4.87 40.95) = 100.000% kept HB2 ASN 28 - HN ASP- 86 13.26 +/- 0.40 0.004% * 0.3698% (0.90 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASP- 86 13.61 +/- 0.36 0.003% * 0.1146% (0.28 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASP- 86 17.87 +/- 0.76 0.001% * 0.2994% (0.73 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 86 19.13 +/- 1.34 0.000% * 0.3302% (0.80 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 86 24.54 +/- 0.94 0.000% * 0.4042% (0.98 0.02 0.02) = 0.000% Distance limit 3.32 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 2.82 +/- 0.49 99.954% * 96.0954% (0.41 3.56 40.95) = 99.999% kept HG3 MET 96 - HN ASP- 86 11.11 +/- 0.68 0.042% * 1.3022% (0.99 0.02 0.02) = 0.001% HG2 GLU- 29 - HN ASP- 86 17.47 +/- 0.55 0.003% * 0.3653% (0.28 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 86 23.04 +/- 0.73 0.001% * 1.1397% (0.87 0.02 0.02) = 0.000% HB3 ASP- 62 - HN ASP- 86 25.51 +/- 0.37 0.000% * 1.0974% (0.84 0.02 0.02) = 0.000% Distance limit 3.70 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 = 16.1: O QB SER 85 - HN SER 85 2.14 +/- 0.05 99.435% * 95.7840% (0.76 3.15 16.07) = 99.998% kept HA ALA 88 - HN SER 85 5.84 +/- 0.15 0.247% * 0.5464% (0.69 0.02 0.02) = 0.001% HB2 SER 82 - HN SER 85 5.64 +/- 0.14 0.306% * 0.1227% (0.15 0.02 1.83) = 0.000% HB THR 94 - HN SER 85 10.14 +/- 0.26 0.009% * 0.1227% (0.15 0.02 0.02) = 0.000% QB SER 48 - HN SER 85 13.21 +/- 0.60 0.002% * 0.1771% (0.22 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 85 17.05 +/- 0.46 0.000% * 0.7134% (0.90 0.02 0.02) = 0.000% HA SER 48 - HN SER 85 15.36 +/- 0.71 0.001% * 0.3566% (0.45 0.02 0.02) = 0.000% HA GLN 32 - HN SER 85 19.27 +/- 0.53 0.000% * 0.5776% (0.73 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 85 26.30 +/- 0.50 0.000% * 0.6644% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 85 27.03 +/- 0.64 0.000% * 0.6079% (0.76 0.02 0.02) = 0.000% HA ALA 120 - HN SER 85 28.05 +/- 0.42 0.000% * 0.3270% (0.41 0.02 0.02) = 0.000% Distance limit 2.97 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 = 17.3: O HA ALA 84 - HN SER 85 3.61 +/- 0.01 99.792% * 96.1679% (0.49 3.27 17.34) = 99.999% kept HA VAL 75 - HN SER 85 10.45 +/- 0.42 0.176% * 0.6359% (0.53 0.02 0.02) = 0.001% HA2 GLY 109 - HN SER 85 14.96 +/- 0.92 0.021% * 0.3731% (0.31 0.02 0.02) = 0.000% HB2 TRP 49 - HN SER 85 18.51 +/- 0.56 0.006% * 0.8303% (0.69 0.02 0.02) = 0.000% HA THR 118 - HN SER 85 22.40 +/- 0.34 0.002% * 0.7331% (0.61 0.02 0.02) = 0.000% HA ILE 119 - HN SER 85 23.58 +/- 0.41 0.001% * 0.9237% (0.76 0.02 0.02) = 0.000% HD3 PRO 58 - HN SER 85 21.87 +/- 0.34 0.002% * 0.3361% (0.28 0.02 0.02) = 0.000% Distance limit 4.55 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 = 3.27, residual support = 17.3: QB ALA 84 - HN SER 85 2.61 +/- 0.07 99.706% * 95.1966% (1.00 3.27 17.34) = 99.999% kept HB3 LEU 80 - HN SER 85 7.25 +/- 0.84 0.271% * 0.3071% (0.53 0.02 0.02) = 0.001% HG LEU 98 - HN SER 85 13.55 +/- 0.84 0.005% * 0.5633% (0.97 0.02 0.02) = 0.000% HB3 PRO 93 - HN SER 85 15.00 +/- 0.30 0.003% * 0.5837% (1.00 0.02 0.02) = 0.000% HB3 ASP- 44 - HN SER 85 15.05 +/- 0.34 0.003% * 0.4461% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 85 15.29 +/- 1.02 0.003% * 0.3540% (0.61 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 85 14.67 +/- 0.71 0.003% * 0.2191% (0.38 0.02 0.02) = 0.000% HB2 LEU 31 - HN SER 85 15.04 +/- 0.48 0.003% * 0.2191% (0.38 0.02 0.02) = 0.000% HB VAL 42 - HN SER 85 17.70 +/- 0.34 0.001% * 0.1802% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN SER 85 18.87 +/- 1.06 0.001% * 0.1802% (0.31 0.02 0.02) = 0.000% HB2 LEU 63 - HN SER 85 21.07 +/- 0.39 0.000% * 0.3776% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 85 20.03 +/- 1.05 0.001% * 0.2400% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN SER 85 21.36 +/- 1.22 0.000% * 0.1455% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 85 24.17 +/- 0.55 0.000% * 0.2841% (0.49 0.02 0.02) = 0.000% QB ALA 124 - HN SER 85 27.83 +/- 0.80 0.000% * 0.5235% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN SER 85 26.25 +/- 1.16 0.000% * 0.1802% (0.31 0.02 0.02) = 0.000% Distance limit 3.34 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 = 4.06, residual support = 17.3: O HA ALA 84 - HN ALA 84 2.75 +/- 0.01 99.806% * 96.8885% (0.49 4.06 17.33) = 99.999% kept HA VAL 75 - HN ALA 84 7.90 +/- 0.43 0.187% * 0.5163% (0.53 0.02 0.02) = 0.001% HA2 GLY 109 - HN ALA 84 15.19 +/- 0.97 0.004% * 0.3029% (0.31 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 84 18.04 +/- 0.62 0.001% * 0.6741% (0.69 0.02 0.02) = 0.000% HA ILE 119 - HN ALA 84 22.38 +/- 0.41 0.000% * 0.7500% (0.76 0.02 0.02) = 0.000% HA THR 118 - HN ALA 84 21.69 +/- 0.33 0.000% * 0.5953% (0.61 0.02 0.02) = 0.000% HD3 PRO 58 - HN ALA 84 20.59 +/- 0.35 0.001% * 0.2729% (0.28 0.02 0.02) = 0.000% Distance limit 3.62 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 = 5.26, residual support = 41.6: HB VAL 83 - HN ALA 84 2.72 +/- 0.14 99.973% * 97.8229% (0.99 5.26 41.57) = 100.000% kept HD2 LYS+ 74 - HN ALA 84 12.83 +/- 1.10 0.011% * 0.1542% (0.41 0.02 0.02) = 0.000% HG3 PRO 93 - HN ALA 84 15.24 +/- 0.41 0.003% * 0.1973% (0.53 0.02 0.02) = 0.000% QD LYS+ 102 - HN ALA 84 17.08 +/- 1.14 0.002% * 0.2723% (0.73 0.02 0.02) = 0.000% HB3 MET 92 - HN ALA 84 13.79 +/- 0.58 0.006% * 0.0657% (0.18 0.02 0.02) = 0.000% QB ALA 57 - HN ALA 84 16.01 +/- 0.35 0.003% * 0.0657% (0.18 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 84 22.49 +/- 0.70 0.000% * 0.3716% (0.99 0.02 0.02) = 0.000% QD LYS+ 65 - HN ALA 84 22.47 +/- 1.10 0.000% * 0.3619% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 84 22.84 +/- 0.51 0.000% * 0.3547% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ALA 84 21.18 +/- 1.31 0.001% * 0.0935% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 84 20.75 +/- 1.38 0.001% * 0.0579% (0.15 0.02 0.02) = 0.000% HB2 LEU 123 - HN ALA 84 28.43 +/- 0.78 0.000% * 0.1825% (0.49 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.00 A, kept. Peak 785 (1.36, 7.58, 119.96 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 3.92, residual support = 17.3: O QB ALA 84 - HN ALA 84 1.98 +/- 0.05 98.753% * 95.2983% (0.87 3.92 17.33) = 99.998% kept HB3 LEU 80 - HN ALA 84 4.69 +/- 0.91 1.238% * 0.1559% (0.28 0.02 0.02) = 0.002% HB3 LEU 73 - HN ALA 84 12.03 +/- 0.76 0.002% * 0.3628% (0.65 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 84 12.41 +/- 0.91 0.002% * 0.4286% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 84 14.12 +/- 0.39 0.001% * 0.5030% (0.90 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 84 13.28 +/- 0.34 0.001% * 0.2730% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 84 15.08 +/- 1.13 0.001% * 0.4865% (0.87 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 84 15.76 +/- 0.41 0.000% * 0.3175% (0.57 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 84 13.11 +/- 0.52 0.001% * 0.0982% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 84 19.62 +/- 1.15 0.000% * 0.3853% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 84 19.05 +/- 1.27 0.000% * 0.2730% (0.49 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 84 19.33 +/- 0.50 0.000% * 0.2105% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 84 23.81 +/- 0.52 0.000% * 0.4286% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 84 24.06 +/- 1.21 0.000% * 0.3175% (0.57 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 84 26.75 +/- 0.82 0.000% * 0.3628% (0.65 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 84 23.77 +/- 1.98 0.000% * 0.0982% (0.18 0.02 0.02) = 0.000% Distance limit 2.97 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 = 0.696, support = 5.62, residual support = 40.2: QG1 VAL 83 - HN ALA 84 4.04 +/- 0.10 61.861% * 93.2871% (0.69 5.81 41.57) = 96.672% kept QD2 LEU 80 - HN ALA 84 4.57 +/- 0.93 37.843% * 5.2470% (0.95 0.24 0.02) = 3.326% kept QD1 LEU 73 - HN ALA 84 9.93 +/- 0.58 0.261% * 0.2837% (0.61 0.02 0.02) = 0.001% QD1 LEU 63 - HN ALA 84 15.51 +/- 0.48 0.019% * 0.2837% (0.61 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 84 17.27 +/- 0.35 0.010% * 0.4667% (1.00 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 84 18.26 +/- 0.41 0.007% * 0.4318% (0.92 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 787 (0.07, 7.58, 119.96 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 6.42, residual support = 41.6: QG2 VAL 83 - HN ALA 84 3.11 +/- 0.26 97.723% * 99.3087% (0.76 6.42 41.57) = 99.996% kept QD1 ILE 89 - HN ALA 84 6.57 +/- 0.15 1.221% * 0.1971% (0.49 0.02 11.41) = 0.002% QG2 VAL 43 - HN ALA 84 6.87 +/- 0.39 0.926% * 0.0902% (0.22 0.02 0.02) = 0.001% QD2 LEU 31 - HN ALA 84 9.61 +/- 0.71 0.130% * 0.4041% (1.00 0.02 0.02) = 0.001% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 788 (4.00, 6.59, 123.60 ppm): 10 chemical-shift based assignments, quality = 0.755, support = 4.1, residual support = 20.5: HB2 SER 82 - HN VAL 83 3.44 +/- 0.27 99.703% * 97.0091% (0.75 4.10 20.49) = 99.999% kept HA ALA 88 - HN VAL 83 9.57 +/- 0.14 0.236% * 0.2681% (0.43 0.02 0.02) = 0.001% HA GLU- 29 - HN VAL 83 14.11 +/- 0.58 0.023% * 0.4642% (0.74 0.02 0.02) = 0.000% HA SER 48 - HN VAL 83 15.37 +/- 0.81 0.015% * 0.3792% (0.60 0.02 0.02) = 0.000% HA VAL 18 - HN VAL 83 18.13 +/- 0.51 0.005% * 0.4694% (0.75 0.02 0.02) = 0.000% HA GLN 32 - HN VAL 83 16.70 +/- 0.63 0.008% * 0.2492% (0.40 0.02 0.02) = 0.000% HA LYS+ 33 - HN VAL 83 19.58 +/- 0.66 0.003% * 0.4247% (0.68 0.02 0.02) = 0.000% HD2 PRO 52 - HN VAL 83 18.58 +/- 0.49 0.004% * 0.1615% (0.26 0.02 0.02) = 0.000% HA VAL 70 - HN VAL 83 21.74 +/- 0.52 0.002% * 0.2872% (0.46 0.02 0.02) = 0.000% HA GLN 116 - HN VAL 83 26.42 +/- 0.32 0.001% * 0.2872% (0.46 0.02 0.02) = 0.000% Distance limit 4.27 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 = 86.6: O HA VAL 83 - HN VAL 83 2.84 +/- 0.01 99.993% * 97.7203% (0.46 4.74 86.56) = 100.000% kept HA GLN 30 - HN VAL 83 15.39 +/- 0.74 0.004% * 0.4127% (0.46 0.02 0.02) = 0.000% HB2 CYS 53 - HN VAL 83 20.33 +/- 0.75 0.001% * 0.6566% (0.73 0.02 0.02) = 0.000% HD3 PRO 52 - HN VAL 83 18.99 +/- 0.65 0.001% * 0.3579% (0.40 0.02 0.02) = 0.000% HA GLU- 100 - HN VAL 83 19.47 +/- 0.96 0.001% * 0.3852% (0.43 0.02 0.02) = 0.000% HD2 PRO 58 - HN VAL 83 23.22 +/- 0.38 0.000% * 0.4673% (0.52 0.02 0.02) = 0.000% Distance limit 3.60 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 = 86.6: O HB VAL 83 - HN VAL 83 2.20 +/- 0.09 99.996% * 97.6212% (0.75 4.81 86.56) = 100.000% kept HD2 LYS+ 74 - HN VAL 83 14.37 +/- 1.01 0.001% * 0.1684% (0.31 0.02 0.02) = 0.000% QD LYS+ 102 - HN VAL 83 17.66 +/- 1.12 0.000% * 0.2975% (0.55 0.02 0.02) = 0.000% HG3 PRO 93 - HN VAL 83 17.56 +/- 0.44 0.000% * 0.2156% (0.40 0.02 0.02) = 0.000% HB3 MET 92 - HN VAL 83 16.26 +/- 0.64 0.001% * 0.0718% (0.13 0.02 0.02) = 0.000% QD LYS+ 38 - HN VAL 83 22.57 +/- 0.79 0.000% * 0.4061% (0.75 0.02 0.02) = 0.000% QD LYS+ 65 - HN VAL 83 23.65 +/- 1.10 0.000% * 0.3954% (0.73 0.02 0.02) = 0.000% QB ALA 57 - HN VAL 83 17.67 +/- 0.36 0.000% * 0.0718% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN VAL 83 24.73 +/- 0.57 0.000% * 0.3876% (0.71 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN VAL 83 23.69 +/- 1.29 0.000% * 0.1022% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN VAL 83 23.25 +/- 1.36 0.000% * 0.0632% (0.12 0.02 0.02) = 0.000% HB2 LEU 123 - HN VAL 83 30.31 +/- 0.88 0.000% * 0.1994% (0.37 0.02 0.02) = 0.000% Distance limit 3.21 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 = 0.186, support = 0.0197, residual support = 0.0197: HB2 LEU 80 - HN VAL 83 3.86 +/- 0.76 99.491% * 2.8578% (0.19 0.02 0.02) = 98.611% kept HB3 LEU 73 - HN VAL 83 12.55 +/- 0.80 0.179% * 9.9416% (0.65 0.02 0.02) = 0.617% QB LEU 98 - HN VAL 83 13.21 +/- 0.50 0.114% * 7.8727% (0.52 0.02 0.02) = 0.311% HB3 LYS+ 74 - HN VAL 83 13.53 +/- 0.55 0.102% * 4.7118% (0.31 0.02 0.02) = 0.167% HB VAL 42 - HN VAL 83 17.12 +/- 0.45 0.023% * 10.5799% (0.70 0.02 0.02) = 0.085% HG3 LYS+ 106 - HN VAL 83 16.88 +/- 1.18 0.030% * 7.4142% (0.49 0.02 0.02) = 0.078% HG3 LYS+ 33 - HN VAL 83 18.72 +/- 1.51 0.014% * 11.0607% (0.73 0.02 0.02) = 0.054% HG3 LYS+ 102 - HN VAL 83 20.24 +/- 1.25 0.010% * 9.5730% (0.63 0.02 0.02) = 0.032% HB3 PRO 93 - HN VAL 83 16.47 +/- 0.41 0.027% * 1.7684% (0.12 0.02 0.02) = 0.016% QB ALA 12 - HN VAL 83 23.55 +/- 2.09 0.004% * 10.5799% (0.70 0.02 0.02) = 0.013% HG3 LYS+ 65 - HN VAL 83 25.45 +/- 1.20 0.002% * 10.5799% (0.70 0.02 0.02) = 0.007% HB2 LYS+ 112 - HN VAL 83 26.27 +/- 0.49 0.002% * 8.7588% (0.58 0.02 0.02) = 0.005% HD3 LYS+ 121 - HN VAL 83 24.98 +/- 1.02 0.002% * 4.3014% (0.28 0.02 0.02) = 0.004% Distance limit 3.81 A violated in 8 structures by 0.37 A, eliminated. Peak unassigned. Peak 792 (0.61, 6.59, 123.60 ppm): 5 chemical-shift based assignments, quality = 0.734, support = 5.23, residual support = 83.8: QG1 VAL 83 - HN VAL 83 2.51 +/- 0.24 69.301% * 92.4888% (0.75 5.38 86.56) = 96.786% kept QD2 LEU 80 - HN VAL 83 3.75 +/- 1.25 30.646% * 6.9457% (0.31 0.97 0.02) = 3.214% kept QG2 ILE 89 - HN VAL 83 8.21 +/- 0.18 0.053% * 0.2106% (0.46 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 83 18.22 +/- 0.43 0.000% * 0.2246% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 83 20.14 +/- 0.45 0.000% * 0.1303% (0.28 0.02 0.02) = 0.000% Distance limit 3.16 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 = 5.36, residual support = 86.6: QG2 VAL 83 - HN VAL 83 3.61 +/- 0.10 99.080% * 99.4056% (0.74 5.36 86.56) = 99.997% kept QD1 ILE 89 - HN VAL 83 8.51 +/- 0.19 0.589% * 0.3650% (0.73 0.02 0.02) = 0.002% QD2 LEU 31 - HN VAL 83 9.60 +/- 0.84 0.330% * 0.2294% (0.46 0.02 0.02) = 0.001% Distance limit 4.02 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 = 4.01, residual support = 33.4: O HB2 SER 82 - HN SER 82 3.12 +/- 0.54 99.870% * 96.6293% (0.87 4.01 33.37) = 100.000% kept HA ALA 88 - HN SER 82 10.45 +/- 0.21 0.097% * 0.1547% (0.28 0.02 0.02) = 0.000% HA SER 48 - HN SER 82 14.59 +/- 0.84 0.015% * 0.2708% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - HN SER 82 16.09 +/- 0.65 0.007% * 0.5262% (0.95 0.02 0.02) = 0.000% HA VAL 18 - HN SER 82 19.80 +/- 0.54 0.002% * 0.5135% (0.92 0.02 0.02) = 0.000% HA LYS+ 33 - HN SER 82 21.94 +/- 0.68 0.001% * 0.5550% (1.00 0.02 0.02) = 0.000% HA GLN 32 - HN SER 82 19.15 +/- 0.66 0.003% * 0.1387% (0.25 0.02 0.02) = 0.000% HA VAL 70 - HN SER 82 24.14 +/- 0.51 0.001% * 0.4989% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - HN SER 82 18.31 +/- 0.53 0.003% * 0.0753% (0.14 0.02 0.02) = 0.000% HA GLN 116 - HN SER 82 27.99 +/- 0.33 0.000% * 0.4989% (0.90 0.02 0.02) = 0.000% HB2 SER 37 - HN SER 82 25.29 +/- 1.01 0.001% * 0.1387% (0.25 0.02 0.02) = 0.000% Distance limit 3.81 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 = 3.4, residual support = 33.4: O HB3 SER 82 - HN SER 82 2.34 +/- 0.27 99.987% * 95.8474% (0.69 3.40 33.37) = 100.000% kept HA ILE 89 - HN SER 82 10.96 +/- 0.31 0.012% * 0.8200% (1.00 0.02 0.02) = 0.000% HB THR 39 - HN SER 82 23.01 +/- 0.57 0.000% * 0.7914% (0.97 0.02 0.02) = 0.000% HA GLN 30 - HN SER 82 17.56 +/- 0.76 0.001% * 0.1265% (0.15 0.02 0.02) = 0.000% HB3 SER 37 - HN SER 82 24.04 +/- 0.72 0.000% * 0.8200% (1.00 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 82 18.64 +/- 0.69 0.000% * 0.1623% (0.20 0.02 0.02) = 0.000% HB THR 118 - HN SER 82 24.02 +/- 0.30 0.000% * 0.6566% (0.80 0.02 0.02) = 0.000% QB SER 13 - HN SER 82 26.11 +/- 1.62 0.000% * 0.7757% (0.95 0.02 0.02) = 0.000% Distance limit 3.53 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 = 4.54, residual support = 13.1: QB LYS+ 81 - HN SER 82 2.85 +/- 0.17 99.858% * 96.3407% (0.97 4.54 13.08) = 99.999% kept HB3 GLN 90 - HN SER 82 9.09 +/- 1.13 0.126% * 0.4064% (0.92 0.02 0.02) = 0.001% QB LYS+ 106 - HN SER 82 16.01 +/- 0.42 0.003% * 0.4315% (0.98 0.02 0.02) = 0.000% HB3 GLN 30 - HN SER 82 15.30 +/- 0.79 0.005% * 0.2316% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HN SER 82 15.93 +/- 0.75 0.004% * 0.1652% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - HN SER 82 18.49 +/- 0.71 0.001% * 0.3819% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN SER 82 19.02 +/- 0.47 0.001% * 0.3024% (0.69 0.02 0.02) = 0.000% HB ILE 56 - HN SER 82 20.89 +/- 0.44 0.001% * 0.3819% (0.87 0.02 0.02) = 0.000% HB3 ASP- 105 - HN SER 82 22.00 +/- 0.41 0.000% * 0.3364% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN SER 82 24.39 +/- 0.59 0.000% * 0.3197% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN SER 82 27.05 +/- 0.61 0.000% * 0.3197% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN SER 82 30.53 +/- 0.97 0.000% * 0.2848% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN SER 82 26.69 +/- 0.35 0.000% * 0.0980% (0.22 0.02 0.02) = 0.000% Distance limit 3.59 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 = 0.904, support = 3.92, residual support = 17.2: QG1 VAL 83 - HN SER 82 4.56 +/- 0.29 51.901% * 81.5436% (0.95 4.43 20.49) = 83.676% kept QD2 LEU 80 - HN SER 82 4.69 +/- 1.02 47.224% * 17.4816% (0.69 1.31 0.31) = 16.322% kept QG2 ILE 89 - HN SER 82 9.06 +/- 0.23 0.734% * 0.1329% (0.34 0.02 0.02) = 0.002% QD1 LEU 73 - HN SER 82 12.02 +/- 0.61 0.123% * 0.1202% (0.31 0.02 0.02) = 0.000% QD1 LEU 104 - HN SER 82 20.39 +/- 0.40 0.005% * 0.3494% (0.90 0.02 0.02) = 0.000% QD1 LEU 63 - HN SER 82 18.65 +/- 0.55 0.009% * 0.1202% (0.31 0.02 0.02) = 0.000% QD2 LEU 115 - HN SER 82 21.37 +/- 0.43 0.004% * 0.2520% (0.65 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 799 (1.87, 7.29, 121.74 ppm): 13 chemical-shift based assignments, quality = 0.965, support = 5.21, residual support = 100.9: O QB LYS+ 81 - HN LYS+ 81 2.40 +/- 0.14 99.937% * 96.7984% (0.97 5.21 100.85) = 100.000% kept HB3 GLN 90 - HN LYS+ 81 8.61 +/- 1.11 0.056% * 0.3555% (0.92 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 81 16.18 +/- 0.41 0.001% * 0.3775% (0.98 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 81 15.28 +/- 0.73 0.002% * 0.2026% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 81 14.74 +/- 0.78 0.002% * 0.1446% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 81 18.65 +/- 0.64 0.000% * 0.3341% (0.87 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 81 19.30 +/- 0.40 0.000% * 0.3341% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 81 19.90 +/- 0.50 0.000% * 0.2646% (0.69 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 81 21.93 +/- 0.44 0.000% * 0.2943% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 81 22.17 +/- 0.58 0.000% * 0.2797% (0.73 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 81 27.60 +/- 0.55 0.000% * 0.2797% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 81 29.81 +/- 0.87 0.000% * 0.2492% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 81 25.05 +/- 0.31 0.000% * 0.0857% (0.22 0.02 0.02) = 0.000% Distance limit 2.90 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 = 4.82, residual support = 100.9: QG LYS+ 81 - HN LYS+ 81 2.31 +/- 0.23 99.996% * 98.7421% (0.97 4.82 100.85) = 100.000% kept HD3 LYS+ 74 - HN LYS+ 81 13.96 +/- 0.81 0.003% * 0.1448% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 106 - HN LYS+ 81 19.40 +/- 1.42 0.000% * 0.3917% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 33 - HN LYS+ 81 20.55 +/- 0.73 0.000% * 0.4014% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN LYS+ 81 21.74 +/- 0.60 0.000% * 0.1310% (0.31 0.02 0.02) = 0.000% HG LEU 104 - HN LYS+ 81 22.75 +/- 0.63 0.000% * 0.0945% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN LYS+ 81 26.55 +/- 0.48 0.000% * 0.0945% (0.22 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.464, support = 5.51, residual support = 30.6: QD2 LEU 80 - HN LYS+ 81 4.39 +/- 0.53 56.833% * 77.3547% (0.53 5.60 30.56) = 83.270% kept QD1 LEU 80 - HN LYS+ 81 4.73 +/- 0.90 42.919% * 20.5784% (0.15 5.08 30.56) = 16.729% kept QD1 LEU 73 - HN LYS+ 81 11.76 +/- 0.53 0.121% * 0.4710% (0.90 0.02 0.02) = 0.001% QG2 VAL 41 - HN LYS+ 81 13.73 +/- 0.52 0.047% * 0.1460% (0.28 0.02 0.02) = 0.000% QD2 LEU 98 - HN LYS+ 81 13.22 +/- 0.52 0.058% * 0.0810% (0.15 0.02 0.02) = 0.000% QD1 LEU 63 - HN LYS+ 81 17.90 +/- 0.50 0.009% * 0.4710% (0.90 0.02 0.02) = 0.000% QD2 LEU 63 - HN LYS+ 81 20.12 +/- 0.55 0.005% * 0.4386% (0.84 0.02 0.02) = 0.000% QD2 LEU 115 - HN LYS+ 81 20.43 +/- 0.42 0.004% * 0.2973% (0.57 0.02 0.02) = 0.000% QD1 LEU 104 - HN LYS+ 81 20.64 +/- 0.40 0.004% * 0.1621% (0.31 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.574, support = 3.41, residual support = 13.4: HB2 ASP- 78 - HN GLU- 79 2.97 +/- 0.29 53.337% * 70.2788% (0.60 3.95 16.99) = 73.503% kept HB2 ASP- 76 - HN GLU- 79 3.04 +/- 0.36 46.649% * 28.9667% (0.51 1.91 3.59) = 26.497% kept HB2 ASP- 86 - HN GLU- 79 12.53 +/- 0.32 0.010% * 0.0492% (0.08 0.02 0.02) = 0.000% HB2 ASN 28 - HN GLU- 79 16.18 +/- 0.47 0.002% * 0.1494% (0.25 0.02 0.02) = 0.000% QE LYS+ 33 - HN GLU- 79 19.72 +/- 1.39 0.001% * 0.1912% (0.32 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 79 20.02 +/- 1.10 0.001% * 0.1010% (0.17 0.02 0.02) = 0.000% HB2 ASN 69 - HN GLU- 79 27.48 +/- 0.51 0.000% * 0.2638% (0.44 0.02 0.02) = 0.000% Distance limit 3.47 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 = 4.17, residual support = 55.1: O HB2 GLU- 79 - HN GLU- 79 2.34 +/- 0.14 99.995% * 92.4787% (0.09 4.17 55.14) = 100.000% kept HG2 PRO 52 - HN GLU- 79 12.98 +/- 0.66 0.004% * 1.2900% (0.27 0.02 0.02) = 0.000% HG3 GLU- 25 - HN GLU- 79 15.89 +/- 0.63 0.001% * 1.8613% (0.39 0.02 0.02) = 0.000% HB2 PRO 58 - HN GLU- 79 21.03 +/- 0.35 0.000% * 2.3040% (0.49 0.02 0.02) = 0.000% HB3 PHE 97 - HN GLU- 79 20.66 +/- 0.34 0.000% * 0.9815% (0.21 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLU- 79 25.67 +/- 0.56 0.000% * 0.6406% (0.14 0.02 0.02) = 0.000% HB2 GLU- 100 - HN GLU- 79 26.04 +/- 0.58 0.000% * 0.4440% (0.09 0.02 0.02) = 0.000% Distance limit 3.24 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 = 3.95, residual support = 55.1: O HB3 GLU- 79 - HN GLU- 79 3.16 +/- 0.25 99.551% * 98.2373% (0.59 3.95 55.14) = 99.998% kept HB2 GLN 90 - HN GLU- 79 8.51 +/- 1.43 0.439% * 0.3939% (0.47 0.02 0.02) = 0.002% HB3 GLU- 29 - HN GLU- 79 17.09 +/- 0.79 0.005% * 0.4758% (0.56 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 79 16.56 +/- 0.35 0.005% * 0.2918% (0.35 0.02 0.02) = 0.000% QB GLU- 36 - HN GLU- 79 23.40 +/- 0.46 0.001% * 0.5109% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 79 28.12 +/- 0.35 0.000% * 0.0903% (0.11 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.01 A, kept. Peak 819 (2.79, 8.52, 119.25 ppm): 5 chemical-shift based assignments, quality = 0.487, support = 3.95, residual support = 38.5: O HB3 ASP- 78 - HN ASP- 78 2.26 +/- 0.32 99.876% * 97.1553% (0.49 3.95 38.52) = 99.999% kept QB CYS 50 - HN ASP- 78 8.05 +/- 0.29 0.088% * 0.9753% (0.97 0.02 0.02) = 0.001% QE LYS+ 74 - HN ASP- 78 9.36 +/- 1.18 0.035% * 0.9906% (0.98 0.02 0.02) = 0.000% HB2 PHE 72 - HN ASP- 78 17.25 +/- 0.68 0.001% * 0.2250% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ASP- 78 28.11 +/- 0.48 0.000% * 0.6538% (0.65 0.02 0.02) = 0.000% Distance limit 3.63 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 = 0.966, support = 5.06, residual support = 35.1: O HB2 ASP- 78 - HN ASP- 78 2.79 +/- 0.27 88.481% * 53.5591% (0.98 5.06 38.52) = 89.953% kept HB2 ASP- 76 - HN ASP- 78 4.02 +/- 0.35 11.509% * 45.9922% (0.84 5.10 4.31) = 10.047% kept HB2 ASP- 86 - HN ASP- 78 13.63 +/- 0.51 0.007% * 0.0292% (0.14 0.02 0.02) = 0.000% HB2 ASN 28 - HN ASP- 78 18.22 +/- 0.38 0.001% * 0.0888% (0.41 0.02 0.02) = 0.000% QE LYS+ 33 - HN ASP- 78 21.09 +/- 1.28 0.001% * 0.1137% (0.53 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASP- 78 19.71 +/- 1.03 0.001% * 0.0601% (0.28 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASP- 78 28.06 +/- 0.42 0.000% * 0.1569% (0.73 0.02 0.02) = 0.000% Distance limit 3.26 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 = 4.73, residual support = 29.1: O HA THR 77 - HN ASP- 78 3.51 +/- 0.04 99.869% * 99.6704% (0.92 4.73 29.05) = 100.000% kept HD2 PRO 93 - HN ASP- 78 11.51 +/- 0.56 0.086% * 0.1139% (0.25 0.02 0.02) = 0.000% HB2 TRP 27 - HN ASP- 78 12.88 +/- 0.37 0.042% * 0.1139% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HN ASP- 78 19.57 +/- 0.46 0.003% * 0.1017% (0.22 0.02 0.02) = 0.000% Distance limit 4.18 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 = 2.9, residual support = 4.31: HA ASP- 76 - HN ASP- 78 3.69 +/- 0.13 99.999% * 99.7017% (0.95 2.90 4.31) = 100.000% kept HA LEU 67 - HN ASP- 78 25.02 +/- 0.73 0.001% * 0.2983% (0.41 0.02 0.02) = 0.000% Distance limit 4.29 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 = 4.02, residual support = 37.7: O HA THR 77 - HN THR 77 2.75 +/- 0.02 99.917% * 99.4281% (0.98 4.02 37.73) = 100.000% kept HD2 PRO 93 - HN THR 77 9.30 +/- 0.46 0.071% * 0.2859% (0.57 0.02 0.02) = 0.000% HB2 TRP 27 - HN THR 77 12.49 +/- 0.42 0.012% * 0.2859% (0.57 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.96, support = 3.96, residual support = 14.3: HB2 ASP- 76 - HN THR 77 4.51 +/- 0.09 75.006% * 63.1680% (1.00 4.13 11.53) = 83.932% kept HB2 ASP- 78 - HN THR 77 5.45 +/- 0.32 24.956% * 36.3451% (0.76 3.10 29.05) = 16.068% kept HB2 ASN 28 - HN THR 77 17.92 +/- 0.42 0.019% * 0.0537% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HN THR 77 20.12 +/- 1.23 0.011% * 0.0765% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN THR 77 25.97 +/- 0.45 0.002% * 0.2961% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HN THR 77 22.24 +/- 0.64 0.005% * 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 825 (2.24, 9.27, 119.07 ppm): 11 chemical-shift based assignments, quality = 0.566, support = 3.64, residual support = 11.5: HB3 ASP- 76 - HN THR 77 3.86 +/- 0.31 93.533% * 95.2549% (0.57 3.64 11.53) = 99.970% kept QG GLN 90 - HN THR 77 7.05 +/- 1.47 4.777% * 0.3155% (0.34 0.02 0.02) = 0.017% HG3 MET 92 - HN THR 77 9.67 +/- 0.99 1.108% * 0.9250% (1.00 0.02 0.02) = 0.011% HB2 ASP- 44 - HN THR 77 9.40 +/- 0.32 0.508% * 0.1831% (0.20 0.02 0.02) = 0.001% HB2 GLU- 29 - HN THR 77 17.76 +/- 0.73 0.011% * 0.9067% (0.98 0.02 0.02) = 0.000% HB3 PHE 72 - HN THR 77 14.69 +/- 0.73 0.035% * 0.2572% (0.28 0.02 0.02) = 0.000% HB2 ASP- 105 - HN THR 77 19.08 +/- 0.28 0.007% * 0.7407% (0.80 0.02 0.02) = 0.000% HG12 ILE 119 - HN THR 77 18.98 +/- 0.55 0.007% * 0.6354% (0.69 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 77 19.47 +/- 1.51 0.007% * 0.2059% (0.22 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 77 20.04 +/- 1.03 0.006% * 0.1252% (0.14 0.02 0.02) = 0.000% HG2 GLU- 100 - HN THR 77 25.69 +/- 0.41 0.001% * 0.4503% (0.49 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 826 (1.32, 9.27, 119.07 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 4.02, residual support = 37.7: QG2 THR 77 - HN THR 77 2.07 +/- 0.11 99.928% * 96.0852% (0.61 4.02 37.73) = 100.000% kept HB3 LEU 80 - HN THR 77 7.56 +/- 1.10 0.060% * 0.3243% (0.41 0.02 0.02) = 0.000% QB ALA 88 - HN THR 77 11.15 +/- 0.34 0.004% * 0.7461% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HN THR 77 10.21 +/- 0.16 0.007% * 0.1756% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 77 16.47 +/- 1.17 0.000% * 0.5102% (0.65 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 77 18.13 +/- 0.50 0.000% * 0.4466% (0.57 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 77 16.40 +/- 0.32 0.000% * 0.2434% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 77 23.55 +/- 0.50 0.000% * 0.7074% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 77 27.37 +/- 0.54 0.000% * 0.7612% (0.97 0.02 0.02) = 0.000% Distance limit 3.31 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 4.14 +/- 0.15 99.704% * 97.1209% (0.90 1.22 2.44) = 99.996% kept QG1 VAL 42 - HN THR 77 11.73 +/- 0.23 0.197% * 1.4193% (0.80 0.02 0.02) = 0.003% QB ALA 64 - HN THR 77 13.66 +/- 0.32 0.080% * 0.6652% (0.38 0.02 0.02) = 0.001% HG2 LYS+ 112 - HN THR 77 17.57 +/- 1.34 0.019% * 0.7946% (0.45 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.01 A, kept. Peak 828 (3.72, 8.53, 128.95 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.14, residual support = 82.8: O HA VAL 75 - HN VAL 75 2.93 +/- 0.00 99.941% * 99.3916% (0.97 5.14 82.85) = 100.000% kept HA ALA 61 - HN VAL 75 10.69 +/- 0.36 0.044% * 0.1366% (0.34 0.02 0.02) = 0.000% HD3 PRO 58 - HN VAL 75 12.85 +/- 0.23 0.014% * 0.3925% (0.98 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 75 18.61 +/- 0.77 0.002% * 0.0792% (0.20 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.867, support = 0.749, residual support = 0.749: HB2 ASP- 44 - HN VAL 75 4.39 +/- 0.31 96.667% * 87.0932% (0.87 0.75 0.75) = 99.926% kept HB3 PHE 72 - HN VAL 75 8.77 +/- 0.74 1.845% * 2.0462% (0.76 0.02 0.02) = 0.045% QG GLN 90 - HN VAL 75 10.12 +/- 1.41 1.067% * 1.8392% (0.69 0.02 0.02) = 0.023% QG GLU- 15 - HN VAL 75 14.82 +/- 1.03 0.074% * 2.5328% (0.95 0.02 0.02) = 0.002% QG GLU- 14 - HN VAL 75 14.87 +/- 1.44 0.079% * 2.2364% (0.84 0.02 0.02) = 0.002% HG2 MET 92 - HN VAL 75 12.82 +/- 0.95 0.208% * 0.4689% (0.18 0.02 0.02) = 0.001% HG12 ILE 119 - HN VAL 75 15.78 +/- 0.64 0.050% * 0.9133% (0.34 0.02 0.02) = 0.001% QB MET 11 - HN VAL 75 23.57 +/- 1.66 0.004% * 2.4012% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN VAL 75 22.10 +/- 0.59 0.006% * 0.4689% (0.18 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 1 structures by 0.07 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 830 (1.43, 8.53, 128.95 ppm): 14 chemical-shift based assignments, quality = 0.198, support = 4.26, residual support = 27.0: HB3 LYS+ 74 - HN VAL 75 4.01 +/- 0.13 91.963% * 83.9072% (0.20 4.27 27.05) = 99.861% kept HG LEU 80 - HN VAL 75 7.62 +/- 1.25 2.756% * 1.7240% (0.87 0.02 0.15) = 0.061% HG LEU 73 - HN VAL 75 8.01 +/- 0.20 1.497% * 1.5189% (0.76 0.02 0.14) = 0.029% HB2 LEU 80 - HN VAL 75 7.91 +/- 1.59 2.584% * 0.6780% (0.34 0.02 0.15) = 0.023% QB ALA 61 - HN VAL 75 9.65 +/- 0.33 0.489% * 1.9482% (0.98 0.02 0.02) = 0.012% QB ALA 110 - HN VAL 75 10.71 +/- 0.54 0.270% * 1.6601% (0.84 0.02 0.02) = 0.006% HG12 ILE 19 - HN VAL 75 10.91 +/- 0.33 0.236% * 1.5189% (0.76 0.02 0.02) = 0.005% HB3 LEU 67 - HN VAL 75 15.30 +/- 0.66 0.032% * 1.9831% (1.00 0.02 0.02) = 0.001% QG LYS+ 66 - HN VAL 75 15.81 +/- 0.56 0.026% * 1.8347% (0.92 0.02 0.02) = 0.001% HB3 LEU 115 - HN VAL 75 13.71 +/- 0.70 0.061% * 0.5526% (0.28 0.02 0.02) = 0.000% HG LEU 40 - HN VAL 75 14.38 +/- 1.30 0.050% * 0.5526% (0.28 0.02 0.02) = 0.000% HG LEU 67 - HN VAL 75 16.09 +/- 0.84 0.024% * 0.3933% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN VAL 75 20.61 +/- 0.75 0.005% * 1.2857% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 75 19.57 +/- 0.67 0.007% * 0.4425% (0.22 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 831 (1.26, 8.53, 128.95 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 5.53, residual support = 27.0: HG2 LYS+ 74 - HN VAL 75 2.48 +/- 0.61 99.507% * 95.1004% (0.45 5.53 27.05) = 99.997% kept QG2 ILE 56 - HN VAL 75 8.01 +/- 0.27 0.305% * 0.6651% (0.87 0.02 0.02) = 0.002% QB ALA 91 - HN VAL 75 11.09 +/- 0.25 0.034% * 0.7399% (0.97 0.02 0.02) = 0.000% HG13 ILE 19 - HN VAL 75 10.81 +/- 0.26 0.042% * 0.5267% (0.69 0.02 0.02) = 0.000% QG2 THR 23 - HN VAL 75 10.08 +/- 0.55 0.064% * 0.2615% (0.34 0.02 0.02) = 0.000% QB ALA 34 - HN VAL 75 11.99 +/- 0.30 0.021% * 0.5267% (0.69 0.02 0.02) = 0.000% QG2 THR 39 - HN VAL 75 14.02 +/- 0.44 0.009% * 0.7399% (0.97 0.02 0.02) = 0.000% HG LEU 71 - HN VAL 75 12.96 +/- 1.04 0.016% * 0.3152% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN VAL 75 18.39 +/- 0.99 0.001% * 0.3732% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN VAL 75 22.69 +/- 0.60 0.001% * 0.7515% (0.98 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 832 (1.00, 8.53, 128.95 ppm): 6 chemical-shift based assignments, quality = 0.907, support = 4.51, residual support = 78.1: O HB VAL 75 - HN VAL 75 2.74 +/- 0.37 88.482% * 57.9534% (0.95 4.37 82.85) = 91.526% kept HG3 LYS+ 74 - HN VAL 75 4.01 +/- 0.37 11.470% * 41.3884% (0.49 6.06 27.05) = 8.474% kept QD2 LEU 40 - HN VAL 75 12.02 +/- 0.42 0.016% * 0.2144% (0.76 0.02 0.02) = 0.000% QD1 LEU 67 - HN VAL 75 12.21 +/- 0.69 0.013% * 0.2037% (0.73 0.02 0.02) = 0.000% QG2 ILE 103 - HN VAL 75 13.23 +/- 0.39 0.009% * 0.1701% (0.61 0.02 0.02) = 0.000% QD1 ILE 119 - HN VAL 75 12.94 +/- 0.23 0.010% * 0.0699% (0.25 0.02 0.02) = 0.000% Distance limit 3.33 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 = 0.667, support = 0.462, residual support = 1.65: QG2 THR 46 - HN VAL 75 4.00 +/- 0.44 85.259% * 21.3241% (0.69 0.35 1.96) = 83.497% kept QD2 LEU 73 - HN VAL 75 6.91 +/- 0.69 4.694% * 52.5521% (0.41 1.43 0.14) = 11.330% kept QG1 VAL 43 - HN VAL 75 6.53 +/- 0.38 5.185% * 20.5170% (0.97 0.24 0.02) = 4.886% kept QG2 VAL 18 - HN VAL 75 7.04 +/- 0.65 3.715% * 1.4361% (0.80 0.02 0.02) = 0.245% QD1 ILE 19 - HN VAL 75 9.35 +/- 0.43 0.634% * 0.6118% (0.34 0.02 0.02) = 0.018% QG1 VAL 41 - HN VAL 75 11.45 +/- 0.34 0.176% * 1.7895% (1.00 0.02 0.02) = 0.014% HG LEU 31 - HN VAL 75 12.02 +/- 0.58 0.133% * 1.0154% (0.57 0.02 0.02) = 0.006% QD1 ILE 56 - HN VAL 75 11.45 +/- 0.24 0.173% * 0.3549% (0.20 0.02 0.02) = 0.003% QD2 LEU 104 - HN VAL 75 15.48 +/- 0.54 0.030% * 0.3993% (0.22 0.02 0.02) = 0.001% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 834 (0.45, 8.53, 128.95 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.14, residual support = 82.8: QG1 VAL 75 - HN VAL 75 3.50 +/- 0.62 99.910% * 99.6791% (0.92 5.14 82.85) = 100.000% kept QD1 LEU 115 - HN VAL 75 11.86 +/- 0.67 0.090% * 0.3209% (0.76 0.02 0.02) = 0.000% Distance limit 4.43 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 = 4.93, residual support = 82.8: QG2 VAL 75 - HN VAL 75 3.09 +/- 0.24 98.937% * 99.5104% (0.49 4.93 82.85) = 99.998% kept QD1 ILE 89 - HN VAL 75 6.94 +/- 0.28 0.872% * 0.2068% (0.25 0.02 0.02) = 0.002% QG2 VAL 42 - HN VAL 75 9.43 +/- 0.76 0.191% * 0.2829% (0.34 0.02 0.02) = 0.001% Distance limit 3.84 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 = 0.633, support = 4.36, residual support = 158.0: O HB3 LYS+ 74 - HN LYS+ 74 2.67 +/- 0.12 59.257% * 80.6937% (0.71 4.17 174.89) = 87.553% kept HB3 LEU 73 - HN LYS+ 74 2.85 +/- 0.14 40.217% * 16.8998% (0.11 5.65 39.05) = 12.445% kept HG12 ILE 19 - HN LYS+ 74 6.51 +/- 0.31 0.297% * 0.2350% (0.43 0.02 7.40) = 0.001% HB2 LEU 80 - HN LYS+ 74 9.68 +/- 1.40 0.038% * 0.3740% (0.68 0.02 0.02) = 0.000% HG LEU 80 - HN LYS+ 74 8.74 +/- 1.19 0.073% * 0.1886% (0.34 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 74 8.51 +/- 0.44 0.058% * 0.0767% (0.14 0.02 0.02) = 0.000% QB ALA 61 - HN LYS+ 74 9.48 +/- 0.38 0.031% * 0.1196% (0.22 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 74 11.70 +/- 0.29 0.009% * 0.3361% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN LYS+ 74 13.73 +/- 0.54 0.003% * 0.2039% (0.37 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 74 15.28 +/- 1.68 0.002% * 0.2350% (0.43 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 74 12.86 +/- 0.73 0.005% * 0.0966% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 74 13.26 +/- 1.36 0.005% * 0.0767% (0.14 0.02 0.02) = 0.000% HB3 LEU 67 - HN LYS+ 74 13.15 +/- 0.86 0.005% * 0.0767% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LYS+ 74 20.13 +/- 0.67 0.000% * 0.3875% (0.71 0.02 0.02) = 0.000% Distance limit 3.24 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 = 0.196, support = 0.0199, residual support = 38.9: QD2 LEU 73 - HN LYS+ 74 4.11 +/- 0.16 99.486% * 10.9610% (0.20 0.02 39.05) = 99.543% kept HG LEU 31 - HN LYS+ 74 10.39 +/- 0.59 0.419% * 6.9042% (0.12 0.02 0.02) = 0.264% QD1 ILE 56 - HN LYS+ 74 13.67 +/- 0.22 0.075% * 20.7413% (0.37 0.02 0.02) = 0.142% HG3 LYS+ 121 - HN LYS+ 74 20.26 +/- 0.89 0.007% * 39.0741% (0.70 0.02 0.02) = 0.026% QD2 LEU 123 - HN LYS+ 74 18.60 +/- 0.46 0.012% * 22.3195% (0.40 0.02 0.02) = 0.025% Distance limit 3.79 A violated in 12 structures by 0.32 A, eliminated. Peak unassigned. Peak 838 (1.70, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.636, support = 5.93, residual support = 39.0: HB2 LEU 73 - HN LYS+ 74 3.22 +/- 0.35 99.906% * 98.0352% (0.64 5.93 39.05) = 100.000% kept QG1 ILE 56 - HN LYS+ 74 12.73 +/- 0.28 0.031% * 0.2087% (0.40 0.02 0.02) = 0.000% QD LYS+ 106 - HN LYS+ 74 15.28 +/- 1.29 0.013% * 0.3654% (0.70 0.02 0.02) = 0.000% QD LYS+ 99 - HN LYS+ 74 15.54 +/- 0.52 0.010% * 0.3679% (0.71 0.02 0.02) = 0.000% HB3 MET 92 - HN LYS+ 74 15.95 +/- 0.60 0.008% * 0.2818% (0.54 0.02 0.02) = 0.000% HG3 PRO 93 - HN LYS+ 74 13.90 +/- 0.60 0.018% * 0.1258% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LYS+ 74 16.40 +/- 0.91 0.008% * 0.1653% (0.32 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LYS+ 74 21.97 +/- 1.11 0.001% * 0.2385% (0.46 0.02 0.02) = 0.000% QD LYS+ 102 - HN LYS+ 74 18.85 +/- 0.73 0.003% * 0.0730% (0.14 0.02 0.02) = 0.000% HB2 LEU 123 - HN LYS+ 74 22.23 +/- 0.76 0.001% * 0.1384% (0.27 0.02 0.02) = 0.000% Distance limit 4.29 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 = 0.506, support = 0.0194, residual support = 0.0194: HB VAL 41 - HN LYS+ 74 10.65 +/- 0.68 25.507% * 15.4986% (0.71 0.02 0.02) = 42.415% kept HB2 LEU 71 - HN LYS+ 74 9.41 +/- 0.56 51.811% * 5.8297% (0.27 0.02 0.02) = 32.407% kept QB LYS+ 66 - HN LYS+ 74 14.35 +/- 0.41 4.118% * 14.9905% (0.68 0.02 0.02) = 6.623% kept QB LYS+ 65 - HN LYS+ 74 12.61 +/- 0.47 9.060% * 6.3858% (0.29 0.02 0.02) = 6.208% kept HG2 PRO 93 - HN LYS+ 74 14.41 +/- 0.58 4.160% * 11.8708% (0.54 0.02 0.02) = 5.299% kept HG12 ILE 103 - HN LYS+ 74 15.37 +/- 0.52 2.677% * 14.6936% (0.67 0.02 0.02) = 4.220% kept HB3 PRO 52 - HN LYS+ 74 17.88 +/- 0.36 1.082% * 11.2793% (0.51 0.02 0.02) = 1.309% QB LYS+ 102 - HN LYS+ 74 17.68 +/- 0.64 1.196% * 8.1723% (0.37 0.02 0.02) = 1.048% HG LEU 123 - HN LYS+ 74 21.23 +/- 0.61 0.389% * 11.2793% (0.51 0.02 0.02) = 0.471% Distance limit 4.54 A violated in 20 structures by 3.88 A, eliminated. Peak unassigned. Peak 840 (2.28, 8.95, 120.59 ppm): 9 chemical-shift based assignments, quality = 0.77, support = 4.91, residual support = 30.5: HB3 PHE 72 - HN LEU 73 3.56 +/- 0.41 86.506% * 68.9792% (0.76 5.11 32.09) = 93.910% kept HB2 ASP- 44 - HN LEU 73 5.05 +/- 0.27 13.075% * 29.5870% (0.87 1.93 6.65) = 6.088% kept QG GLU- 15 - HN LEU 73 10.03 +/- 1.10 0.227% * 0.3344% (0.95 0.02 0.02) = 0.001% QG GLU- 14 - HN LEU 73 11.76 +/- 1.44 0.123% * 0.2953% (0.84 0.02 0.02) = 0.001% QG GLN 90 - HN LEU 73 14.44 +/- 1.26 0.023% * 0.2428% (0.69 0.02 0.02) = 0.000% HG12 ILE 119 - HN LEU 73 14.03 +/- 0.69 0.026% * 0.1206% (0.34 0.02 0.02) = 0.000% QB MET 11 - HN LEU 73 19.88 +/- 1.24 0.004% * 0.3170% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 73 16.79 +/- 0.81 0.009% * 0.0619% (0.18 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 73 17.60 +/- 0.70 0.007% * 0.0619% (0.18 0.02 0.02) = 0.000% Distance limit 4.48 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 = 6.41, residual support = 164.7: O HB2 LEU 73 - HN LEU 73 3.09 +/- 0.20 99.842% * 98.0843% (0.99 6.41 164.70) = 100.000% kept QD LYS+ 99 - HN LEU 73 11.72 +/- 0.54 0.036% * 0.2680% (0.87 0.02 0.02) = 0.000% QD LYS+ 106 - HN LEU 73 12.82 +/- 1.10 0.025% * 0.2771% (0.90 0.02 0.02) = 0.000% QG1 ILE 56 - HN LEU 73 11.73 +/- 0.25 0.036% * 0.0770% (0.25 0.02 0.02) = 0.000% HG3 PRO 93 - HN LEU 73 14.39 +/- 0.46 0.011% * 0.2122% (0.69 0.02 0.02) = 0.000% HB3 MET 92 - HN LEU 73 16.09 +/- 0.35 0.005% * 0.3062% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN LEU 73 12.27 +/- 0.96 0.029% * 0.0541% (0.18 0.02 0.02) = 0.000% QD LYS+ 102 - HN LEU 73 15.90 +/- 0.61 0.006% * 0.1504% (0.49 0.02 0.02) = 0.000% HB2 LEU 123 - HN LEU 73 18.46 +/- 0.75 0.002% * 0.2243% (0.73 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN LEU 73 20.47 +/- 1.06 0.001% * 0.2922% (0.95 0.02 0.02) = 0.000% QD LYS+ 38 - HN LEU 73 15.92 +/- 0.34 0.006% * 0.0541% (0.18 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.449, support = 5.51, residual support = 113.3: O HB3 LEU 73 - HN LEU 73 3.84 +/- 0.02 57.036% * 34.7322% (0.41 6.45 164.70) = 67.444% kept HB VAL 42 - HN LEU 73 4.18 +/- 0.43 37.394% * 22.7452% (0.49 3.57 2.82) = 28.957% kept HB3 LYS+ 74 - HN LEU 73 6.45 +/- 0.19 2.575% * 40.9245% (0.87 3.60 39.05) = 3.588% kept HG12 ILE 19 - HN LEU 73 6.88 +/- 0.60 2.103% * 0.0728% (0.28 0.02 4.59) = 0.005% QB LEU 98 - HN LEU 73 8.69 +/- 0.26 0.430% * 0.2614% (1.00 0.02 0.02) = 0.004% HB2 LEU 80 - HN LEU 73 11.95 +/- 1.38 0.077% * 0.1799% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 73 11.31 +/- 0.40 0.088% * 0.1483% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 73 12.02 +/- 1.03 0.068% * 0.1275% (0.49 0.02 0.02) = 0.000% HG LEU 80 - HN LEU 73 11.09 +/- 1.19 0.121% * 0.0518% (0.20 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 73 15.64 +/- 1.40 0.015% * 0.2418% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 73 16.09 +/- 0.72 0.011% * 0.2188% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 73 13.25 +/- 0.99 0.039% * 0.0583% (0.22 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 73 13.43 +/- 0.52 0.032% * 0.0583% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 73 17.38 +/- 0.99 0.007% * 0.0983% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 73 19.79 +/- 0.34 0.003% * 0.0808% (0.31 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.01 A, kept. Peak 843 (0.78, 8.95, 120.59 ppm): 7 chemical-shift based assignments, quality = 0.959, support = 7.49, residual support = 161.2: QD2 LEU 73 - HN LEU 73 2.61 +/- 0.57 85.769% * 85.6983% (0.98 7.65 164.70) = 97.854% kept QG1 VAL 43 - HN LEU 73 4.21 +/- 0.52 11.789% * 13.6589% (0.38 3.18 8.22) = 2.144% QG2 VAL 18 - HN LEU 73 5.24 +/- 0.49 2.029% * 0.0452% (0.20 0.02 0.02) = 0.001% QG1 VAL 41 - HN LEU 73 7.12 +/- 0.28 0.320% * 0.1294% (0.57 0.02 0.02) = 0.001% HG LEU 31 - HN LEU 73 9.32 +/- 0.72 0.080% * 0.2281% (1.00 0.02 1.23) = 0.000% QD1 ILE 56 - HN LEU 73 12.70 +/- 0.21 0.009% * 0.1830% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 73 16.21 +/- 0.88 0.002% * 0.0570% (0.25 0.02 0.02) = 0.000% Distance limit 3.90 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 = 0.569, support = 6.02, residual support = 152.6: QD1 LEU 73 - HN LEU 73 4.14 +/- 0.08 63.293% * 83.2471% (0.57 6.41 164.70) = 92.647% kept QG2 VAL 41 - HN LEU 73 4.82 +/- 0.39 26.940% * 15.4399% (0.61 1.11 0.02) = 7.314% kept QD2 LEU 98 - HN LEU 73 6.43 +/- 0.70 5.170% * 0.1887% (0.41 0.02 0.02) = 0.017% QD1 LEU 63 - HN LEU 73 7.34 +/- 0.58 2.501% * 0.2599% (0.57 0.02 0.02) = 0.011% QD2 LEU 63 - HN LEU 73 8.77 +/- 0.72 0.859% * 0.4591% (1.00 0.02 0.02) = 0.007% QD1 LEU 80 - HN LEU 73 9.26 +/- 1.65 0.801% * 0.1887% (0.41 0.02 0.02) = 0.003% QD2 LEU 80 - HN LEU 73 9.97 +/- 0.42 0.339% * 0.1022% (0.22 0.02 0.02) = 0.001% QD2 LEU 115 - HN LEU 73 12.27 +/- 0.60 0.098% * 0.1145% (0.25 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 845 (0.39, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.531, support = 1.67, residual support = 2.09: QG1 VAL 42 - HN LEU 73 4.20 +/- 0.35 80.891% * 35.2334% (0.45 1.61 2.82) = 70.070% kept QB ALA 64 - HN LEU 73 5.44 +/- 0.31 19.008% * 64.0425% (0.73 1.81 0.38) = 29.929% kept QB ALA 47 - HN LEU 73 13.25 +/- 0.17 0.085% * 0.5531% (0.57 0.02 0.02) = 0.001% HG2 LYS+ 112 - HN LEU 73 17.82 +/- 1.02 0.015% * 0.1711% (0.18 0.02 0.02) = 0.000% Distance limit 4.64 A violated in 0 structures by 0.00 A, kept. Peak 846 (0.07, 8.95, 120.59 ppm): 4 chemical-shift based assignments, quality = 0.248, support = 1.97, residual support = 8.19: QG2 VAL 43 - HN LEU 73 4.09 +/- 0.22 91.518% * 91.8736% (0.25 1.97 8.22) = 99.654% kept QD2 LEU 31 - HN LEU 73 6.54 +/- 0.65 6.859% * 3.7372% (1.00 0.02 1.23) = 0.304% QG2 VAL 83 - HN LEU 73 9.19 +/- 0.54 0.782% * 2.7137% (0.73 0.02 0.02) = 0.025% QD1 ILE 89 - HN LEU 73 8.99 +/- 0.13 0.841% * 1.6755% (0.45 0.02 0.02) = 0.017% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 847 (2.84, 9.36, 127.59 ppm): 4 chemical-shift based assignments, quality = 0.545, support = 3.99, residual support = 80.1: O HB2 PHE 72 - HN PHE 72 2.73 +/- 0.52 96.543% * 44.2206% (0.53 4.04 81.83) = 95.789% kept HA ALA 64 - HN PHE 72 5.33 +/- 0.48 3.374% * 55.6329% (0.97 2.77 40.46) = 4.211% kept HB3 ASN 69 - HN PHE 72 9.85 +/- 0.34 0.075% * 0.0642% (0.15 0.02 0.02) = 0.000% HB3 ASN 35 - HN PHE 72 14.16 +/- 0.46 0.008% * 0.0823% (0.20 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 848 (2.28, 9.36, 127.59 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 4.96, residual support = 81.8: O HB3 PHE 72 - HN PHE 72 3.17 +/- 0.61 94.893% * 97.4673% (0.76 4.96 81.83) = 99.974% kept QG GLU- 15 - HN PHE 72 6.43 +/- 1.09 4.437% * 0.4866% (0.95 0.02 0.02) = 0.023% HB2 ASP- 44 - HN PHE 72 8.65 +/- 0.33 0.356% * 0.4462% (0.87 0.02 0.02) = 0.002% QG GLU- 14 - HN PHE 72 9.20 +/- 1.38 0.271% * 0.4296% (0.84 0.02 0.02) = 0.001% QB MET 11 - HN PHE 72 16.70 +/- 1.22 0.007% * 0.4613% (0.90 0.02 0.02) = 0.000% HG12 ILE 119 - HN PHE 72 15.08 +/- 0.72 0.013% * 0.1755% (0.34 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 72 18.38 +/- 1.25 0.004% * 0.3533% (0.69 0.02 0.02) = 0.000% HG3 GLU- 36 - HN PHE 72 14.68 +/- 1.20 0.016% * 0.0901% (0.18 0.02 0.02) = 0.000% HG2 MET 92 - HN PHE 72 21.51 +/- 0.75 0.002% * 0.0901% (0.18 0.02 0.02) = 0.000% Distance limit 4.30 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 = 0.939, support = 0.0199, residual support = 9.65: HG LEU 71 - HN PHE 72 4.24 +/- 0.67 70.056% * 15.0657% (0.99 0.02 12.89) = 74.853% kept HG13 ILE 19 - HN PHE 72 5.84 +/- 0.50 12.696% * 14.3788% (0.95 0.02 0.02) = 12.946% kept QG2 THR 39 - HN PHE 72 5.80 +/- 0.57 16.451% * 9.8331% (0.65 0.02 0.02) = 11.472% kept HG2 LYS+ 74 - HN PHE 72 10.47 +/- 0.90 0.442% * 15.1664% (1.00 0.02 0.02) = 0.475% HG3 LYS+ 99 - HN PHE 72 11.91 +/- 1.17 0.183% * 15.2002% (1.00 0.02 0.02) = 0.197% QG2 ILE 56 - HN PHE 72 12.84 +/- 0.39 0.099% * 3.3841% (0.22 0.02 0.02) = 0.024% HG3 LYS+ 38 - HN PHE 72 15.01 +/- 0.64 0.042% * 5.7048% (0.38 0.02 0.02) = 0.017% HG12 ILE 89 - HN PHE 72 16.94 +/- 0.25 0.019% * 6.2490% (0.41 0.02 0.02) = 0.008% QB ALA 91 - HN PHE 72 18.89 +/- 0.49 0.009% * 9.8331% (0.65 0.02 0.02) = 0.007% HG3 LYS+ 111 - HN PHE 72 22.15 +/- 0.49 0.004% * 5.1849% (0.34 0.02 0.02) = 0.001% Distance limit 4.20 A violated in 0 structures by 0.05 A, kept. Peak 850 (0.96, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.965, support = 4.31, residual support = 12.9: QD2 LEU 71 - HN PHE 72 3.03 +/- 0.29 91.819% * 98.3514% (0.97 4.31 12.89) = 99.987% kept QD1 LEU 67 - HN PHE 72 6.24 +/- 1.44 7.690% * 0.1459% (0.31 0.02 35.01) = 0.012% QD2 LEU 40 - HN PHE 72 7.75 +/- 0.42 0.381% * 0.1315% (0.28 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN PHE 72 10.63 +/- 0.66 0.060% * 0.2488% (0.53 0.02 0.02) = 0.000% QG2 ILE 119 - HN PHE 72 12.25 +/- 0.68 0.024% * 0.4563% (0.97 0.02 0.02) = 0.000% QD1 ILE 103 - HN PHE 72 13.48 +/- 0.86 0.013% * 0.4718% (1.00 0.02 0.02) = 0.000% QG2 ILE 103 - HN PHE 72 13.46 +/- 0.39 0.014% * 0.1944% (0.41 0.02 0.02) = 0.000% Distance limit 3.85 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 = 6.36, residual support = 33.2: HB VAL 70 - HN LEU 71 4.10 +/- 0.12 97.976% * 98.9492% (0.98 6.36 33.22) = 99.996% kept QG GLN 17 - HN LEU 71 9.87 +/- 1.11 0.662% * 0.3166% (1.00 0.02 0.02) = 0.002% HB2 LYS+ 38 - HN LEU 71 9.61 +/- 0.35 0.616% * 0.0882% (0.28 0.02 0.02) = 0.001% HB2 MET 96 - HN LEU 71 11.28 +/- 0.39 0.234% * 0.2053% (0.65 0.02 0.02) = 0.000% HG2 GLU- 100 - HN LEU 71 9.98 +/- 0.46 0.493% * 0.0706% (0.22 0.02 0.02) = 0.000% HB2 GLU- 25 - HN LEU 71 18.75 +/- 0.59 0.011% * 0.3145% (0.99 0.02 0.02) = 0.000% HB3 ASP- 76 - HN LEU 71 19.79 +/- 0.63 0.008% * 0.0556% (0.18 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 853 (1.81, 8.15, 128.27 ppm): 8 chemical-shift based assignments, quality = 0.98, support = 6.24, residual support = 135.1: O HB2 LEU 71 - HN LEU 71 2.66 +/- 0.36 98.528% * 98.4494% (0.98 6.24 135.06) = 99.998% kept HB VAL 41 - HN LEU 71 6.05 +/- 0.86 1.367% * 0.1444% (0.45 0.02 2.75) = 0.002% QB LYS+ 66 - HN LEU 71 10.32 +/- 0.37 0.039% * 0.2083% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 71 11.49 +/- 0.31 0.019% * 0.3191% (0.99 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 71 12.31 +/- 1.06 0.013% * 0.3213% (1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 71 11.32 +/- 0.81 0.023% * 0.1694% (0.53 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 71 13.00 +/- 0.48 0.009% * 0.0994% (0.31 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 71 20.11 +/- 0.49 0.001% * 0.2888% (0.90 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.976, support = 5.18, residual support = 129.3: HG LEU 71 - HN LEU 71 4.29 +/- 0.50 5.151% * 97.9565% (0.99 5.40 135.06) = 95.736% kept QG2 THR 39 - HN LEU 71 2.48 +/- 0.39 94.546% * 0.2366% (0.65 0.02 0.02) = 4.244% kept HG3 LYS+ 99 - HN LEU 71 7.73 +/- 1.15 0.234% * 0.3657% (1.00 0.02 0.02) = 0.016% HG13 ILE 19 - HN LEU 71 9.73 +/- 0.59 0.044% * 0.3459% (0.95 0.02 0.02) = 0.003% HG3 LYS+ 38 - HN LEU 71 10.99 +/- 0.48 0.016% * 0.1373% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN LEU 71 14.05 +/- 0.85 0.004% * 0.3649% (1.00 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 71 14.88 +/- 0.39 0.003% * 0.0814% (0.22 0.02 0.02) = 0.000% HG12 ILE 89 - HN LEU 71 17.64 +/- 0.19 0.001% * 0.1503% (0.41 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 71 20.31 +/- 0.60 0.000% * 0.2366% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN LEU 71 23.09 +/- 0.47 0.000% * 0.1247% (0.34 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 856 (0.86, 8.15, 128.27 ppm): 7 chemical-shift based assignments, quality = 0.918, support = 5.88, residual support = 77.0: QG1 VAL 70 - HN LEU 71 3.94 +/- 0.15 55.243% * 50.8261% (0.98 5.59 33.22) = 56.978% kept QD1 LEU 71 - HN LEU 71 4.08 +/- 0.43 43.638% * 48.5786% (0.84 6.27 135.06) = 43.019% kept QG1 VAL 18 - HN LEU 71 8.90 +/- 0.76 0.441% * 0.1857% (1.00 0.02 0.02) = 0.002% HB3 LEU 63 - HN LEU 71 8.84 +/- 0.71 0.475% * 0.1275% (0.69 0.02 0.02) = 0.001% HB3 LEU 104 - HN LEU 71 10.65 +/- 0.43 0.135% * 0.0904% (0.49 0.02 0.02) = 0.000% QD1 LEU 123 - HN LEU 71 12.27 +/- 0.78 0.062% * 0.1551% (0.84 0.02 0.02) = 0.000% QG1 VAL 108 - HN LEU 71 18.27 +/- 0.56 0.005% * 0.0367% (0.20 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 857 (0.19, 8.15, 128.27 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 6.42, residual support = 33.2: QG2 VAL 70 - HN LEU 71 2.30 +/- 0.12 100.000% *100.0000% (0.73 6.42 33.22) = 100.000% kept Distance limit 3.20 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 = 83.6: O HB VAL 70 - HN VAL 70 2.63 +/- 0.32 99.875% * 98.4205% (0.76 4.63 83.58) = 99.999% kept QG GLN 17 - HN VAL 70 8.95 +/- 0.89 0.097% * 0.4644% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN VAL 70 11.49 +/- 0.53 0.022% * 0.3148% (0.57 0.02 0.02) = 0.000% HB2 MET 96 - HN VAL 70 14.36 +/- 0.38 0.005% * 0.1897% (0.34 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 70 22.48 +/- 0.75 0.000% * 0.5133% (0.92 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 70 19.33 +/- 0.76 0.001% * 0.0974% (0.18 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 1 structures by 0.02 A, kept. Peak 859 (1.44, 7.98, 124.64 ppm): 11 chemical-shift based assignments, quality = 0.858, support = 0.566, residual support = 0.177: HB3 LEU 67 - HN VAL 70 3.13 +/- 0.68 90.081% * 46.1883% (0.87 0.57 0.18) = 98.879% kept HG LEU 40 - HN VAL 70 7.20 +/- 0.62 0.910% * 42.3427% (0.61 0.75 32.76) = 0.916% HG LEU 67 - HN VAL 70 5.00 +/- 0.92 8.227% * 0.9062% (0.49 0.02 0.18) = 0.177% QG LYS+ 66 - HN VAL 70 8.88 +/- 0.78 0.337% * 1.8248% (0.98 0.02 0.02) = 0.015% HG LEU 73 - HN VAL 70 10.06 +/- 0.33 0.150% * 1.8452% (0.99 0.02 0.02) = 0.007% HG12 ILE 19 - HN VAL 70 10.25 +/- 1.09 0.206% * 0.7653% (0.41 0.02 0.02) = 0.004% QB ALA 61 - HN VAL 70 11.18 +/- 0.26 0.074% * 1.3518% (0.73 0.02 0.02) = 0.002% HG2 LYS+ 102 - HN VAL 70 17.50 +/- 1.08 0.005% * 1.7610% (0.95 0.02 0.02) = 0.000% HB3 LEU 115 - HN VAL 70 16.87 +/- 0.79 0.005% * 1.1291% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN VAL 70 18.42 +/- 0.56 0.003% * 0.9062% (0.49 0.02 0.02) = 0.000% HG LEU 80 - HN VAL 70 20.35 +/- 1.01 0.002% * 0.9794% (0.53 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 1 structures by 0.03 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. Peak 860 (0.86, 7.98, 124.64 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 5.18, residual support = 83.6: QG1 VAL 70 - HN VAL 70 2.59 +/- 0.48 99.233% * 98.3512% (0.92 5.18 83.58) = 99.997% kept QD1 LEU 71 - HN VAL 70 6.76 +/- 0.55 0.455% * 0.4110% (1.00 0.02 33.22) = 0.002% HB3 LEU 63 - HN VAL 70 7.91 +/- 0.87 0.207% * 0.1402% (0.34 0.02 0.02) = 0.000% QG1 VAL 18 - HN VAL 70 9.74 +/- 0.56 0.055% * 0.3433% (0.84 0.02 0.02) = 0.000% QD1 LEU 123 - HN VAL 70 10.24 +/- 0.94 0.038% * 0.4110% (1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HN VAL 70 12.24 +/- 0.67 0.012% * 0.3433% (0.84 0.02 0.02) = 0.000% Distance limit 3.62 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 = 83.6: QG2 VAL 70 - HN VAL 70 3.74 +/- 0.08 100.000% *100.0000% (0.98 4.21 83.58) = 100.000% kept Distance limit 4.04 A violated in 0 structures by 0.00 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 3.68 +/- 0.17 99.371% * 98.4373% (0.55 2.99 61.18) = 99.999% kept QE LYS+ 66 - HD22 ASN 69 9.68 +/- 1.77 0.492% * 0.1496% (0.12 0.02 0.02) = 0.001% QE LYS+ 33 - HD22 ASN 69 13.22 +/- 2.55 0.133% * 0.1496% (0.12 0.02 0.02) = 0.000% HB2 ASP- 76 - HD22 ASN 69 25.09 +/- 0.71 0.001% * 0.6719% (0.56 0.02 0.02) = 0.000% HB2 ASN 28 - HD22 ASN 69 22.25 +/- 1.35 0.002% * 0.1037% (0.09 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 69 29.36 +/- 0.73 0.000% * 0.4879% (0.41 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 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 3.36 +/- 0.67 98.503% * 97.6048% (0.56 3.29 28.00) = 99.992% kept QD1 LEU 123 - HD22 ASN 69 9.09 +/- 1.41 0.561% * 0.5622% (0.53 0.02 0.02) = 0.003% QD1 LEU 71 - HD22 ASN 69 9.60 +/- 1.12 0.533% * 0.5622% (0.53 0.02 0.02) = 0.003% HB3 LEU 63 - HD22 ASN 69 9.62 +/- 1.13 0.272% * 0.3127% (0.30 0.02 0.02) = 0.001% HB3 LEU 104 - HD22 ASN 69 11.92 +/- 1.08 0.080% * 0.3845% (0.36 0.02 0.02) = 0.000% QG1 VAL 18 - HD22 ASN 69 12.87 +/- 0.94 0.051% * 0.5736% (0.54 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 1 structures by 0.02 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 3.24 +/- 0.41 100.000% *100.0000% (0.92 2.91 2.91) = 100.000% kept Distance limit 4.66 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 = 26.4: HD2 PRO 68 - HN ASN 69 2.63 +/- 0.38 99.978% * 99.1839% (0.80 5.97 26.43) = 100.000% kept HA ALA 61 - HN ASN 69 11.96 +/- 0.52 0.019% * 0.3922% (0.95 0.02 0.02) = 0.000% HD3 PRO 58 - HN ASN 69 18.31 +/- 0.55 0.001% * 0.2682% (0.65 0.02 0.02) = 0.000% HA VAL 75 - HN ASN 69 19.61 +/- 0.46 0.001% * 0.1556% (0.38 0.02 0.02) = 0.000% Distance limit 4.51 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 = 26.4: HD3 PRO 68 - HN ASN 69 3.74 +/- 0.22 99.977% * 98.4652% (0.99 5.97 26.43) = 100.000% kept HB2 PHE 59 - HN ASN 69 16.10 +/- 0.71 0.017% * 0.2541% (0.76 0.02 0.02) = 0.000% QB PHE 55 - HN ASN 69 21.70 +/- 0.50 0.003% * 0.3209% (0.97 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASN 69 23.50 +/- 0.75 0.002% * 0.3209% (0.97 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASN 69 24.44 +/- 0.51 0.001% * 0.3318% (1.00 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASN 69 28.06 +/- 1.05 0.001% * 0.3070% (0.92 0.02 0.02) = 0.000% Distance limit 4.69 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 = 0.452, support = 0.0198, residual support = 0.0198: HA ALA 64 - HN ASN 69 6.43 +/- 0.58 88.364% * 14.1837% (0.31 0.02 0.02) = 72.895% kept QE LYS+ 66 - HN ASN 69 9.37 +/- 0.85 11.278% * 39.8620% (0.87 0.02 0.02) = 26.146% kept HB3 ASN 35 - HN ASN 69 16.70 +/- 0.43 0.359% * 45.9543% (1.00 0.02 0.02) = 0.958% Distance limit 3.89 A violated in 20 structures by 2.40 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 4.11 +/- 0.43 98.905% * 89.1803% (0.15 3.84 28.00) = 99.987% kept HB2 LYS+ 38 - HN ASN 69 12.20 +/- 0.85 0.210% * 2.9822% (0.99 0.02 0.02) = 0.007% QG GLN 17 - HN ASN 69 9.73 +/- 0.99 0.803% * 0.5955% (0.20 0.02 0.02) = 0.005% QB GLU- 36 - HN ASN 69 14.58 +/- 0.57 0.058% * 0.5269% (0.18 0.02 0.02) = 0.000% HB3 GLU- 29 - HN ASN 69 18.86 +/- 0.60 0.012% * 1.2370% (0.41 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ASN 69 21.32 +/- 0.57 0.006% * 2.4093% (0.80 0.02 0.02) = 0.000% HB2 GLU- 25 - HN ASN 69 24.55 +/- 0.60 0.003% * 0.8366% (0.28 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 69 28.26 +/- 0.83 0.001% * 1.8250% (0.61 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ASN 69 24.64 +/- 0.67 0.002% * 0.4072% (0.14 0.02 0.02) = 0.000% Distance limit 4.61 A violated in 2 structures by 0.04 A, kept. Peak 869 (2.03, 8.82, 114.58 ppm): 14 chemical-shift based assignments, quality = 0.909, support = 6.03, residual support = 26.4: O HB3 PRO 68 - HN ASN 69 4.23 +/- 0.23 54.541% * 86.3495% (0.99 6.04 26.43) = 90.374% kept HG2 PRO 68 - HN ASN 69 4.44 +/- 0.59 42.497% * 11.7905% (0.14 6.04 26.43) = 9.615% kept QB GLU- 15 - HN ASN 69 7.52 +/- 1.25 2.537% * 0.2096% (0.73 0.02 0.02) = 0.010% HB2 GLN 17 - HN ASN 69 11.47 +/- 1.09 0.172% * 0.2096% (0.73 0.02 0.02) = 0.001% HB2 GLN 30 - HN ASN 69 13.41 +/- 0.53 0.058% * 0.1634% (0.57 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASN 69 14.82 +/- 0.62 0.032% * 0.2504% (0.87 0.02 0.02) = 0.000% HB ILE 119 - HN ASN 69 14.74 +/- 0.82 0.035% * 0.1634% (0.57 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASN 69 15.48 +/- 1.10 0.026% * 0.1868% (0.65 0.02 0.02) = 0.000% HB ILE 19 - HN ASN 69 12.60 +/- 0.49 0.085% * 0.0506% (0.18 0.02 0.02) = 0.000% QB GLU- 114 - HN ASN 69 18.53 +/- 0.70 0.009% * 0.0643% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASN 69 23.61 +/- 0.95 0.002% * 0.2312% (0.80 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASN 69 24.40 +/- 0.83 0.002% * 0.1519% (0.53 0.02 0.02) = 0.000% HB VAL 108 - HN ASN 69 23.84 +/- 0.57 0.002% * 0.0985% (0.34 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASN 69 26.74 +/- 0.53 0.001% * 0.0803% (0.28 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 870 (1.88, 8.82, 114.58 ppm): 13 chemical-shift based assignments, quality = 0.375, support = 5.49, residual support = 26.4: HG3 PRO 68 - HN ASN 69 3.57 +/- 0.42 99.738% * 92.7613% (0.38 5.49 26.43) = 99.998% kept HB3 LYS+ 38 - HN ASN 69 12.07 +/- 0.81 0.087% * 0.8512% (0.95 0.02 0.02) = 0.001% QB LYS+ 33 - HN ASN 69 12.10 +/- 0.65 0.087% * 0.5458% (0.61 0.02 0.02) = 0.001% HB3 GLN 30 - HN ASN 69 14.70 +/- 0.50 0.025% * 0.7205% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASN 69 14.33 +/- 0.61 0.030% * 0.4380% (0.49 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASN 69 17.35 +/- 0.56 0.009% * 0.7205% (0.80 0.02 0.02) = 0.000% HB3 PRO 58 - HN ASN 69 16.61 +/- 0.56 0.013% * 0.4034% (0.45 0.02 0.02) = 0.000% HB ILE 56 - HN ASN 69 21.30 +/- 0.60 0.003% * 0.8979% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HN ASN 69 19.23 +/- 0.54 0.005% * 0.3699% (0.41 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASN 69 26.04 +/- 0.53 0.001% * 0.6877% (0.76 0.02 0.02) = 0.000% HB2 MET 92 - HN ASN 69 26.17 +/- 0.57 0.001% * 0.5821% (0.65 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASN 69 28.15 +/- 0.91 0.001% * 0.6181% (0.69 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASN 69 26.84 +/- 0.59 0.001% * 0.4034% (0.45 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 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 3.21 +/- 0.43 98.936% * 97.9103% (0.73 4.46 28.00) = 99.996% kept HB3 LEU 63 - HN ASN 69 8.72 +/- 0.89 0.325% * 0.5831% (0.97 0.02 0.02) = 0.002% QD1 LEU 71 - HN ASN 69 8.35 +/- 0.70 0.454% * 0.2941% (0.49 0.02 0.02) = 0.001% QD1 LEU 123 - HN ASN 69 9.70 +/- 0.91 0.180% * 0.2941% (0.49 0.02 0.02) = 0.001% QG1 VAL 18 - HN ASN 69 11.09 +/- 0.61 0.079% * 0.5047% (0.84 0.02 0.02) = 0.000% HB3 LEU 104 - HN ASN 69 13.18 +/- 0.59 0.024% * 0.1196% (0.20 0.02 0.02) = 0.000% QG1 VAL 108 - HN ASN 69 20.93 +/- 0.64 0.002% * 0.2941% (0.49 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 0 structures by 0.00 A, kept. Peak 872 (3.75, 7.34, 119.88 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 3.99, residual support = 17.7: HD2 PRO 68 - HN LEU 67 4.36 +/- 0.43 83.808% * 99.0326% (1.00 3.99 17.73) = 99.974% kept HA ALA 61 - HN LEU 67 7.39 +/- 0.14 3.877% * 0.4805% (0.97 0.02 0.02) = 0.022% HA VAL 24 - HE3 TRP 27 6.11 +/- 0.08 12.102% * 0.0213% (0.04 0.02 24.54) = 0.003% HD3 PRO 58 - HN LEU 67 13.37 +/- 0.18 0.110% * 0.1537% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HE3 TRP 27 14.67 +/- 0.45 0.064% * 0.0604% (0.12 0.02 0.02) = 0.000% HD2 PRO 68 - HE3 TRP 27 17.91 +/- 0.95 0.021% * 0.0624% (0.13 0.02 0.02) = 0.000% HA VAL 24 - HN LEU 67 22.16 +/- 0.55 0.005% * 0.1698% (0.34 0.02 0.02) = 0.000% HD3 PRO 58 - HE3 TRP 27 19.03 +/- 0.31 0.013% * 0.0193% (0.04 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 1 structures by 0.04 A, kept. Peak 873 (3.34, 7.34, 119.88 ppm): 12 chemical-shift based assignments, quality = 0.764, support = 4.0, residual support = 17.7: HD3 PRO 68 - HN LEU 67 3.45 +/- 0.47 99.861% * 97.2029% (0.76 4.00 17.73) = 100.000% kept HB2 PHE 59 - HN LEU 67 11.53 +/- 0.29 0.094% * 0.2612% (0.41 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 67 17.48 +/- 0.17 0.008% * 0.4365% (0.69 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 67 19.06 +/- 0.53 0.004% * 0.6011% (0.95 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 67 20.50 +/- 0.36 0.003% * 0.5088% (0.80 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 67 23.03 +/- 0.86 0.001% * 0.6229% (0.98 0.02 0.02) = 0.000% HD3 PRO 93 - HE3 TRP 27 17.59 +/- 0.45 0.007% * 0.0640% (0.10 0.02 0.02) = 0.000% HB3 CYS 53 - HE3 TRP 27 18.44 +/- 0.53 0.006% * 0.0756% (0.12 0.02 0.02) = 0.000% HD3 PRO 68 - HE3 TRP 27 18.26 +/- 0.58 0.006% * 0.0610% (0.10 0.02 0.02) = 0.000% HB2 PHE 59 - HE3 TRP 27 18.00 +/- 0.70 0.006% * 0.0328% (0.05 0.02 0.02) = 0.000% QB PHE 55 - HE3 TRP 27 19.84 +/- 0.40 0.004% * 0.0549% (0.09 0.02 0.02) = 0.000% HD2 ARG+ 54 - HE3 TRP 27 26.02 +/- 0.85 0.001% * 0.0783% (0.12 0.02 0.02) = 0.000% Distance limit 4.43 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 = 0.64, support = 1.19, residual support = 4.41: HA ALA 64 - HN LEU 67 3.13 +/- 0.19 98.281% * 20.7518% (0.65 0.98 4.02) = 93.958% kept QE LYS+ 66 - HN LEU 67 6.24 +/- 0.25 1.670% * 78.5336% (0.53 4.54 10.33) = 6.042% kept HB3 ASN 35 - HE3 TRP 27 12.38 +/- 0.27 0.028% * 0.0690% (0.10 0.02 0.02) = 0.000% HA ALA 64 - HE3 TRP 27 13.34 +/- 0.51 0.018% * 0.0534% (0.08 0.02 0.02) = 0.000% HB3 ASN 35 - HN LEU 67 19.98 +/- 0.40 0.002% * 0.5488% (0.84 0.02 0.02) = 0.000% QE LYS+ 66 - HE3 TRP 27 20.00 +/- 0.62 0.002% * 0.0435% (0.07 0.02 0.02) = 0.000% Distance limit 4.23 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 = 0.606, support = 5.16, residual support = 61.3: O HB2 LEU 67 - HN LEU 67 2.52 +/- 0.28 97.850% * 96.9513% (0.61 5.16 61.31) = 99.992% kept HG2 PRO 68 - HN LEU 67 5.45 +/- 0.51 1.720% * 0.4007% (0.65 0.02 17.73) = 0.007% HB VAL 18 - HN LEU 67 9.00 +/- 0.96 0.065% * 0.2113% (0.34 0.02 0.02) = 0.000% HB ILE 19 - HE3 TRP 27 6.95 +/- 0.40 0.294% * 0.0441% (0.07 0.02 0.02) = 0.000% HB ILE 19 - HN LEU 67 12.02 +/- 0.54 0.011% * 0.3507% (0.57 0.02 0.02) = 0.000% HG3 PRO 58 - HN LEU 67 13.98 +/- 0.19 0.004% * 0.5978% (0.97 0.02 0.02) = 0.000% HB2 LEU 115 - HN LEU 67 15.07 +/- 0.50 0.002% * 0.5860% (0.95 0.02 0.02) = 0.000% QB GLU- 114 - HN LEU 67 15.90 +/- 0.65 0.002% * 0.3015% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HE3 TRP 27 9.88 +/- 0.22 0.032% * 0.0154% (0.02 0.02 0.16) = 0.000% HB VAL 18 - HE3 TRP 27 11.42 +/- 1.02 0.014% * 0.0266% (0.04 0.02 0.02) = 0.000% HB2 LEU 67 - HE3 TRP 27 14.65 +/- 0.62 0.003% * 0.0472% (0.08 0.02 0.02) = 0.000% HB2 LEU 115 - HE3 TRP 27 19.52 +/- 0.59 0.001% * 0.0737% (0.12 0.02 0.02) = 0.000% QB GLU- 114 - HE3 TRP 27 18.07 +/- 0.62 0.001% * 0.0379% (0.06 0.02 0.02) = 0.000% HG2 PRO 68 - HE3 TRP 27 19.51 +/- 0.62 0.001% * 0.0504% (0.08 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 67 21.95 +/- 0.15 0.000% * 0.0956% (0.15 0.02 0.02) = 0.000% HG3 PRO 58 - HE3 TRP 27 21.33 +/- 0.31 0.000% * 0.0752% (0.12 0.02 0.02) = 0.000% HB3 GLU- 25 - HN LEU 67 24.97 +/- 0.72 0.000% * 0.1226% (0.20 0.02 0.02) = 0.000% HB3 ARG+ 54 - HE3 TRP 27 23.64 +/- 0.55 0.000% * 0.0120% (0.02 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 876 (1.82, 7.34, 119.88 ppm): 20 chemical-shift based assignments, quality = 0.94, support = 4.34, residual support = 10.0: QB LYS+ 66 - HN LEU 67 3.19 +/- 0.26 87.735% * 77.2003% (0.95 4.43 10.33) = 96.883% kept QB LYS+ 65 - HN LEU 67 4.64 +/- 0.13 10.551% * 20.6440% (0.76 1.47 0.02) = 3.116% kept HB VAL 41 - HE3 TRP 27 7.49 +/- 0.66 0.698% * 0.0371% (0.10 0.02 0.02) = 0.000% HB3 GLN 17 - HN LEU 67 8.93 +/- 0.89 0.280% * 0.0820% (0.22 0.02 0.02) = 0.000% HB2 LEU 71 - HN LEU 67 10.51 +/- 0.40 0.078% * 0.2676% (0.73 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 67 10.20 +/- 1.26 0.117% * 0.1383% (0.38 0.02 0.02) = 0.000% HB2 LEU 71 - HE3 TRP 27 8.19 +/- 0.94 0.433% * 0.0336% (0.09 0.02 0.02) = 0.000% HB VAL 41 - HN LEU 67 13.24 +/- 0.54 0.020% * 0.2951% (0.80 0.02 0.02) = 0.000% HG12 ILE 103 - HE3 TRP 27 11.75 +/- 0.70 0.042% * 0.0300% (0.08 0.02 0.02) = 0.000% QB LYS+ 102 - HN LEU 67 17.61 +/- 0.77 0.003% * 0.3197% (0.87 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 67 18.25 +/- 0.58 0.003% * 0.3653% (0.99 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 67 18.37 +/- 0.66 0.003% * 0.2384% (0.65 0.02 0.02) = 0.000% QB LYS+ 102 - HE3 TRP 27 14.20 +/- 0.74 0.013% * 0.0402% (0.11 0.02 0.02) = 0.000% QB LYS+ 65 - HE3 TRP 27 16.41 +/- 0.44 0.005% * 0.0354% (0.10 0.02 0.02) = 0.000% QB LYS+ 66 - HE3 TRP 27 16.94 +/- 0.47 0.004% * 0.0438% (0.12 0.02 0.02) = 0.000% HG2 PRO 93 - HE3 TRP 27 17.40 +/- 0.49 0.004% * 0.0459% (0.12 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 67 22.40 +/- 0.40 0.001% * 0.1383% (0.38 0.02 0.02) = 0.000% HB3 GLN 17 - HE3 TRP 27 14.72 +/- 0.53 0.010% * 0.0103% (0.03 0.02 0.02) = 0.000% HB3 PRO 52 - HE3 TRP 27 21.07 +/- 0.49 0.001% * 0.0174% (0.05 0.02 0.02) = 0.000% HG LEU 123 - HE3 TRP 27 23.24 +/- 0.92 0.001% * 0.0174% (0.05 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.804, support = 5.43, residual support = 56.2: HG LEU 67 - HN LEU 67 3.90 +/- 0.79 33.429% * 62.6502% (1.00 5.66 61.31) = 71.969% kept O HB3 LEU 67 - HN LEU 67 3.57 +/- 0.24 39.565% * 13.2004% (0.25 4.77 61.31) = 17.947% kept QG LYS+ 66 - HN LEU 67 4.30 +/- 0.33 12.867% * 22.7817% (0.41 5.00 10.33) = 10.073% kept HG LEU 73 - HE3 TRP 27 4.40 +/- 0.48 13.316% * 0.0169% (0.08 0.02 14.27) = 0.008% HG LEU 40 - HN LEU 67 9.66 +/- 0.69 0.107% * 0.2199% (0.99 0.02 0.02) = 0.001% HB3 LEU 40 - HN LEU 67 9.28 +/- 1.04 0.148% * 0.0995% (0.45 0.02 0.02) = 0.001% QB ALA 61 - HN LEU 67 7.66 +/- 0.12 0.389% * 0.0342% (0.15 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 67 11.37 +/- 0.57 0.037% * 0.1524% (0.69 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 67 12.05 +/- 0.29 0.026% * 0.1345% (0.61 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 67 13.72 +/- 0.71 0.012% * 0.2199% (0.99 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 67 13.82 +/- 1.08 0.012% * 0.1524% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HE3 TRP 27 12.01 +/- 1.37 0.034% * 0.0276% (0.12 0.02 0.02) = 0.000% HB3 LEU 40 - HE3 TRP 27 12.83 +/- 0.63 0.018% * 0.0125% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 67 20.70 +/- 1.09 0.001% * 0.1611% (0.73 0.02 0.02) = 0.000% HG LEU 67 - HE3 TRP 27 16.02 +/- 1.00 0.005% * 0.0278% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE3 TRP 27 16.09 +/- 0.81 0.005% * 0.0202% (0.09 0.02 0.02) = 0.000% HB3 LEU 115 - HE3 TRP 27 18.25 +/- 0.77 0.002% * 0.0276% (0.12 0.02 0.02) = 0.000% HB3 LEU 67 - HE3 TRP 27 14.66 +/- 0.75 0.008% * 0.0070% (0.03 0.02 0.02) = 0.000% QB ALA 61 - HE3 TRP 27 13.79 +/- 0.40 0.012% * 0.0043% (0.02 0.02 0.02) = 0.000% QG LYS+ 66 - HE3 TRP 27 17.82 +/- 0.66 0.002% * 0.0115% (0.05 0.02 0.02) = 0.000% HG LEU 115 - HE3 TRP 27 19.96 +/- 1.19 0.001% * 0.0192% (0.09 0.02 0.02) = 0.000% QB ALA 120 - HE3 TRP 27 20.11 +/- 0.43 0.001% * 0.0192% (0.09 0.02 0.02) = 0.000% Distance limit 3.44 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 = 4.3, residual support = 61.3: QD1 LEU 67 - HN LEU 67 3.73 +/- 0.32 94.103% * 93.3862% (0.31 4.30 61.31) = 99.948% kept QG2 ILE 119 - HN LEU 67 7.41 +/- 0.74 2.087% * 1.3572% (0.97 0.02 0.02) = 0.032% QD2 LEU 71 - HN LEU 67 8.44 +/- 0.70 0.817% * 1.3572% (0.97 0.02 0.02) = 0.013% QD2 LEU 71 - HE3 TRP 27 8.13 +/- 0.88 1.444% * 0.1706% (0.12 0.02 0.02) = 0.003% QD2 LEU 40 - HN LEU 67 9.14 +/- 0.41 0.502% * 0.3910% (0.28 0.02 0.02) = 0.002% QD1 ILE 103 - HE3 TRP 27 10.58 +/- 0.61 0.203% * 0.1764% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 74 - HE3 TRP 27 10.18 +/- 0.57 0.281% * 0.0930% (0.07 0.02 0.02) = 0.000% QD1 ILE 103 - HN LEU 67 16.23 +/- 1.12 0.016% * 1.4032% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN LEU 67 14.63 +/- 0.99 0.029% * 0.7399% (0.53 0.02 0.02) = 0.000% QD2 LEU 40 - HE3 TRP 27 9.94 +/- 0.57 0.303% * 0.0492% (0.03 0.02 0.02) = 0.000% QG2 ILE 103 - HN LEU 67 15.10 +/- 0.33 0.023% * 0.5782% (0.41 0.02 0.02) = 0.000% QG2 ILE 103 - HE3 TRP 27 12.07 +/- 0.59 0.093% * 0.0727% (0.05 0.02 0.02) = 0.000% QD1 LEU 67 - HE3 TRP 27 12.36 +/- 0.82 0.086% * 0.0546% (0.04 0.02 0.02) = 0.000% QG2 ILE 119 - HE3 TRP 27 17.07 +/- 0.58 0.011% * 0.1706% (0.12 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.01 A, kept. Peak 879 (3.95, 7.27, 117.25 ppm): 9 chemical-shift based assignments, quality = 0.607, support = 5.97, residual support = 26.5: O HA LYS+ 65 - HN LYS+ 66 3.53 +/- 0.03 99.092% * 96.4946% (0.61 5.97 26.54) = 99.996% kept HA2 GLY 16 - HN LYS+ 66 8.12 +/- 0.44 0.719% * 0.3663% (0.69 0.02 0.02) = 0.003% HA ALA 120 - HN LYS+ 66 10.91 +/- 0.70 0.124% * 0.5146% (0.97 0.02 0.02) = 0.001% HA LYS+ 121 - HN LYS+ 66 13.31 +/- 0.74 0.036% * 0.4782% (0.90 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 66 14.70 +/- 0.58 0.020% * 0.3019% (0.57 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 66 18.14 +/- 0.27 0.005% * 0.5044% (0.95 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 66 22.06 +/- 0.41 0.002% * 0.5285% (0.99 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 66 22.61 +/- 0.27 0.001% * 0.4454% (0.84 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 66 24.86 +/- 0.37 0.001% * 0.3663% (0.69 0.02 0.02) = 0.000% Distance limit 4.05 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 = 5.63: HA LEU 63 - HN LYS+ 66 3.33 +/- 0.18 99.997% * 98.5975% (0.99 1.61 5.63) = 100.000% kept HB2 HIS 22 - HN LYS+ 66 22.42 +/- 0.53 0.001% * 0.8486% (0.69 0.02 0.02) = 0.000% HA2 GLY 101 - HN LYS+ 66 21.80 +/- 0.44 0.001% * 0.5539% (0.45 0.02 0.02) = 0.000% Distance limit 4.03 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 = 0.897, support = 3.88, residual support = 14.1: HA ALA 64 - HN LYS+ 66 4.03 +/- 0.15 80.638% * 75.2014% (0.95 3.78 7.00) = 93.293% kept QE LYS+ 66 - HN LYS+ 66 5.21 +/- 0.23 17.788% * 24.5005% (0.22 5.24 112.29) = 6.705% kept HB2 PHE 72 - HN LYS+ 66 7.90 +/- 0.60 1.570% * 0.0936% (0.22 0.02 0.02) = 0.002% HB3 ASN 35 - HN LYS+ 66 21.92 +/- 0.39 0.003% * 0.2046% (0.49 0.02 0.02) = 0.000% Distance limit 4.85 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 = 0.739, support = 5.23, residual support = 89.2: O QB LYS+ 66 - HN LYS+ 66 2.32 +/- 0.08 83.075% * 35.2836% (0.65 4.98 112.29) = 73.115% kept QB LYS+ 65 - HN LYS+ 66 3.04 +/- 0.07 16.892% * 63.8064% (0.99 5.88 26.54) = 26.885% kept HB3 GLN 17 - HN LYS+ 66 9.11 +/- 0.80 0.027% * 0.1151% (0.53 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 66 12.24 +/- 0.39 0.004% * 0.2145% (0.98 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 66 14.74 +/- 0.55 0.001% * 0.0981% (0.45 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 66 17.23 +/- 0.69 0.001% * 0.1963% (0.90 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 66 18.92 +/- 0.71 0.000% * 0.2184% (1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 66 19.43 +/- 0.77 0.000% * 0.0676% (0.31 0.02 0.02) = 0.000% Distance limit 2.84 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 = 0.346, support = 4.25, residual support = 84.9: QG LYS+ 66 - HN LYS+ 66 2.85 +/- 0.39 90.989% * 20.3276% (0.15 4.66 112.29) = 73.101% kept HG LEU 67 - HN LYS+ 66 5.27 +/- 1.03 8.863% * 76.7819% (0.87 3.13 10.33) = 26.896% kept QB ALA 120 - HN LYS+ 66 10.96 +/- 0.57 0.034% * 0.5458% (0.97 0.02 0.02) = 0.001% HB3 LEU 40 - HN LYS+ 66 11.09 +/- 0.94 0.035% * 0.4529% (0.80 0.02 0.02) = 0.001% HG LEU 40 - HN LYS+ 66 11.23 +/- 0.77 0.028% * 0.4322% (0.76 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 66 12.66 +/- 1.01 0.015% * 0.5458% (0.97 0.02 0.02) = 0.000% HB3 LEU 115 - HN LYS+ 66 12.80 +/- 0.71 0.013% * 0.4322% (0.76 0.02 0.02) = 0.000% HG LEU 73 - HN LYS+ 66 13.14 +/- 0.33 0.010% * 0.1573% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 66 12.84 +/- 0.63 0.012% * 0.1119% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LYS+ 66 22.23 +/- 1.17 0.000% * 0.2123% (0.38 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 884 (0.40, 7.27, 117.25 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 3.11, residual support = 7.0: QB ALA 64 - HN LYS+ 66 4.34 +/- 0.15 100.000% *100.0000% (0.95 3.11 7.00) = 100.000% kept Distance limit 4.49 A violated in 0 structures by 0.01 A, kept. Peak 885 (3.96, 6.90, 114.80 ppm): 12 chemical-shift based assignments, quality = 0.638, support = 6.08, residual support = 158.7: O HA LYS+ 65 - HN LYS+ 65 2.83 +/- 0.04 99.684% * 97.8024% (0.64 6.08 158.70) = 99.999% kept HA2 GLY 16 - HN LYS+ 65 7.67 +/- 0.49 0.288% * 0.3364% (0.67 0.02 0.02) = 0.001% HA ALA 120 - HN LYS+ 65 12.68 +/- 0.63 0.013% * 0.3298% (0.65 0.02 0.02) = 0.000% HA LYS+ 121 - HN LYS+ 65 14.96 +/- 0.58 0.005% * 0.1974% (0.39 0.02 0.02) = 0.000% HB THR 94 - HN LYS+ 65 17.03 +/- 0.28 0.002% * 0.2255% (0.45 0.02 0.02) = 0.000% QB SER 117 - HN LYS+ 65 15.50 +/- 0.48 0.004% * 0.0869% (0.17 0.02 0.02) = 0.000% QB SER 48 - HN LYS+ 65 20.11 +/- 0.50 0.001% * 0.2664% (0.53 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 65 19.34 +/- 0.66 0.001% * 0.1189% (0.24 0.02 0.02) = 0.000% HA2 GLY 51 - HN LYS+ 65 20.77 +/- 0.34 0.001% * 0.1697% (0.34 0.02 0.02) = 0.000% QB SER 85 - HN LYS+ 65 23.66 +/- 0.40 0.000% * 0.3364% (0.67 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 65 21.59 +/- 0.53 0.001% * 0.0690% (0.14 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 65 24.66 +/- 0.40 0.000% * 0.0611% (0.12 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.654, support = 4.74, residual support = 27.9: O HA ALA 64 - HN LYS+ 65 3.59 +/- 0.04 94.987% * 99.5859% (0.65 4.74 27.92) = 99.995% kept HB2 PHE 72 - HN LYS+ 65 6.54 +/- 0.59 3.083% * 0.0989% (0.15 0.02 0.02) = 0.003% QE LYS+ 66 - HN LYS+ 65 7.01 +/- 0.47 1.928% * 0.0989% (0.15 0.02 26.54) = 0.002% HB3 ASN 35 - HN LYS+ 65 21.86 +/- 0.43 0.002% * 0.2163% (0.34 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.528, support = 6.59, residual support = 158.7: O QB LYS+ 65 - HN LYS+ 65 2.23 +/- 0.12 98.303% * 97.6924% (0.53 6.59 158.70) = 99.994% kept QB LYS+ 66 - HN LYS+ 65 4.46 +/- 0.21 1.579% * 0.3668% (0.65 0.02 26.54) = 0.006% HB3 GLN 17 - HN LYS+ 65 7.44 +/- 0.84 0.104% * 0.0863% (0.15 0.02 0.02) = 0.000% HB2 LEU 71 - HN LYS+ 65 11.86 +/- 0.42 0.005% * 0.2816% (0.50 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 65 11.70 +/- 1.01 0.005% * 0.1455% (0.26 0.02 0.02) = 0.000% HB VAL 41 - HN LYS+ 65 14.48 +/- 0.69 0.001% * 0.3105% (0.55 0.02 0.02) = 0.000% HG2 PRO 93 - HN LYS+ 65 15.93 +/- 0.58 0.001% * 0.3843% (0.68 0.02 0.02) = 0.000% QB LYS+ 102 - HN LYS+ 65 19.43 +/- 0.75 0.000% * 0.3363% (0.60 0.02 0.02) = 0.000% HG12 ILE 103 - HN LYS+ 65 19.37 +/- 0.78 0.000% * 0.2508% (0.45 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 65 19.77 +/- 0.35 0.000% * 0.1455% (0.26 0.02 0.02) = 0.000% Distance limit 2.86 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 = 5.4, residual support = 158.6: HG2 LYS+ 65 - HN LYS+ 65 2.86 +/- 0.56 96.912% * 91.2490% (0.14 5.40 158.70) = 99.968% kept HG LEU 67 - HN LYS+ 65 6.71 +/- 1.11 2.882% * 0.8978% (0.36 0.02 0.02) = 0.029% HB3 LEU 40 - HN LYS+ 65 11.87 +/- 0.93 0.034% * 1.7026% (0.69 0.02 0.02) = 0.001% QB ALA 120 - HN LYS+ 65 12.30 +/- 0.52 0.028% * 1.6142% (0.65 0.02 0.02) = 0.001% HB2 LYS+ 74 - HN LYS+ 65 10.70 +/- 0.61 0.052% * 0.8306% (0.34 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 65 12.62 +/- 1.03 0.022% * 1.6142% (0.65 0.02 0.02) = 0.000% HG LEU 40 - HN LYS+ 65 11.80 +/- 1.00 0.033% * 0.7015% (0.28 0.02 0.02) = 0.000% HB3 LEU 115 - HN LYS+ 65 12.60 +/- 0.67 0.024% * 0.7015% (0.28 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 65 15.02 +/- 0.57 0.007% * 0.4255% (0.17 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 65 15.62 +/- 0.89 0.006% * 0.2633% (0.11 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.02 A, kept. Peak 890 (1.35, 6.90, 114.80 ppm): 17 chemical-shift based assignments, quality = 0.223, support = 4.72, residual support = 134.5: HG3 LYS+ 65 - HN LYS+ 65 3.51 +/- 0.38 86.040% * 43.1085% (0.17 5.19 158.70) = 84.612% kept HB2 LEU 63 - HN LYS+ 65 4.95 +/- 0.19 13.146% * 51.2942% (0.50 2.12 1.38) = 15.382% kept HB3 ASP- 44 - HN LYS+ 65 9.67 +/- 0.24 0.217% * 0.5565% (0.58 0.02 0.02) = 0.003% HB VAL 42 - HN LYS+ 65 8.60 +/- 0.38 0.448% * 0.1661% (0.17 0.02 0.02) = 0.002% QB ALA 124 - HN LYS+ 65 13.43 +/- 0.81 0.036% * 0.6303% (0.65 0.02 0.02) = 0.001% HB3 PRO 93 - HN LYS+ 65 14.28 +/- 0.42 0.021% * 0.6604% (0.68 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 65 12.70 +/- 0.57 0.041% * 0.2056% (0.21 0.02 0.02) = 0.000% HG LEU 98 - HN LYS+ 65 16.52 +/- 0.71 0.009% * 0.6604% (0.68 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 65 17.87 +/- 0.39 0.006% * 0.6648% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 65 17.31 +/- 0.46 0.007% * 0.2739% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 65 18.16 +/- 0.59 0.006% * 0.3505% (0.36 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 65 20.61 +/- 1.39 0.003% * 0.4041% (0.42 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 65 17.38 +/- 0.93 0.007% * 0.1319% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LYS+ 65 16.96 +/- 0.60 0.008% * 0.1167% (0.12 0.02 0.02) = 0.000% HB2 LEU 31 - HN LYS+ 65 19.98 +/- 0.61 0.003% * 0.2987% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 65 20.09 +/- 0.37 0.003% * 0.2501% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 65 23.23 +/- 1.00 0.001% * 0.2273% (0.24 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 891 (0.40, 6.90, 114.80 ppm): 1 chemical-shift based assignment, quality = 0.654, support = 4.74, residual support = 27.9: QB ALA 64 - HN LYS+ 65 2.70 +/- 0.21 100.000% *100.0000% (0.65 4.74 27.92) = 100.000% kept Distance limit 3.41 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 = 6.93: HA ALA 61 - HN ALA 64 3.73 +/- 0.17 98.819% * 95.1123% (0.95 0.75 6.93) = 99.975% kept HD2 PRO 68 - HN ALA 64 8.47 +/- 0.51 0.822% * 2.1470% (0.80 0.02 0.02) = 0.019% HD3 PRO 58 - HN ALA 64 9.74 +/- 0.17 0.323% * 1.7345% (0.65 0.02 0.02) = 0.006% HA VAL 75 - HN ALA 64 14.11 +/- 0.37 0.036% * 1.0063% (0.38 0.02 0.02) = 0.000% Distance limit 4.23 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 = 4.23, residual support = 20.5: O HA ALA 64 - HN ALA 64 2.81 +/- 0.04 96.894% * 99.5359% (0.95 4.23 20.53) = 99.996% kept HB2 PHE 72 - HN ALA 64 5.17 +/- 0.49 2.915% * 0.1109% (0.22 0.02 40.46) = 0.003% QE LYS+ 66 - HN ALA 64 8.01 +/- 0.45 0.191% * 0.1109% (0.22 0.02 7.00) = 0.000% HB3 ASN 35 - HN ALA 64 20.44 +/- 0.39 0.001% * 0.2424% (0.49 0.02 0.02) = 0.000% Distance limit 3.61 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 = 4.67, residual support = 26.0: QB LYS+ 65 - HN ALA 64 4.47 +/- 0.21 64.717% * 82.2855% (0.92 4.88 27.92) = 90.757% kept QB LYS+ 66 - HN ALA 64 5.03 +/- 0.23 33.179% * 16.3287% (0.34 2.62 7.00) = 9.233% kept HB3 GLN 17 - HN ALA 64 8.52 +/- 0.44 1.423% * 0.3051% (0.84 0.02 2.45) = 0.007% HB2 LEU 71 - HN ALA 64 10.54 +/- 0.35 0.387% * 0.3455% (0.95 0.02 0.02) = 0.002% HG2 PRO 93 - HN ALA 64 14.14 +/- 0.62 0.068% * 0.2215% (0.61 0.02 0.02) = 0.000% HB VAL 41 - HN ALA 64 12.49 +/- 0.58 0.146% * 0.0723% (0.20 0.02 0.02) = 0.000% QB LYS+ 102 - HN ALA 64 17.55 +/- 0.70 0.018% * 0.3051% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN ALA 64 14.64 +/- 0.84 0.056% * 0.0723% (0.20 0.02 0.02) = 0.000% QD LYS+ 81 - HN ALA 64 21.13 +/- 0.64 0.006% * 0.0640% (0.18 0.02 0.02) = 0.000% Distance limit 4.63 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 = 7.29, residual support = 55.1: HB2 LEU 63 - HN ALA 64 2.72 +/- 0.22 97.522% * 96.8349% (0.73 7.29 55.13) = 99.997% kept HG3 LYS+ 65 - HN ALA 64 5.76 +/- 0.50 1.486% * 0.0912% (0.25 0.02 27.92) = 0.001% HB3 ASP- 44 - HN ALA 64 7.33 +/- 0.26 0.279% * 0.3056% (0.84 0.02 0.02) = 0.001% HB VAL 42 - HN ALA 64 6.35 +/- 0.47 0.648% * 0.0912% (0.25 0.02 0.02) = 0.001% HB3 PRO 93 - HN ALA 64 12.35 +/- 0.47 0.013% * 0.3627% (0.99 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 64 13.45 +/- 0.68 0.008% * 0.3461% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 64 11.14 +/- 0.39 0.021% * 0.1129% (0.31 0.02 0.38) = 0.000% HG LEU 98 - HN ALA 64 14.13 +/- 0.67 0.006% * 0.3627% (0.99 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 64 15.98 +/- 0.37 0.003% * 0.3651% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 64 15.66 +/- 0.65 0.003% * 0.1925% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 64 16.08 +/- 0.43 0.003% * 0.1504% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ALA 64 15.38 +/- 0.56 0.003% * 0.0641% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - HN ALA 64 18.70 +/- 1.37 0.001% * 0.2219% (0.61 0.02 0.02) = 0.000% HB2 LEU 31 - HN ALA 64 18.22 +/- 0.55 0.001% * 0.1640% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ALA 64 18.07 +/- 0.51 0.001% * 0.1373% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN ALA 64 16.43 +/- 0.84 0.002% * 0.0724% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 64 21.13 +/- 1.00 0.001% * 0.1248% (0.34 0.02 0.02) = 0.000% Distance limit 3.76 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 = 55.1: HG LEU 63 - HN ALA 64 4.59 +/- 0.58 86.957% * 98.6088% (0.53 6.87 55.13) = 99.983% kept QD1 ILE 119 - HN ALA 64 6.56 +/- 0.54 12.671% * 0.1079% (0.20 0.02 0.02) = 0.016% HB2 LEU 104 - HN ALA 64 13.13 +/- 0.37 0.187% * 0.2445% (0.45 0.02 0.02) = 0.001% HG3 LYS+ 112 - HN ALA 64 15.21 +/- 0.80 0.076% * 0.5034% (0.92 0.02 0.02) = 0.000% QG2 VAL 108 - HN ALA 64 15.05 +/- 0.48 0.084% * 0.3308% (0.61 0.02 0.02) = 0.000% QG2 VAL 24 - HN ALA 64 18.27 +/- 0.45 0.026% * 0.2047% (0.38 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 3 structures by 0.15 A, kept. Peak 897 (0.88, 6.46, 118.53 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 6.83, residual support = 55.1: HB3 LEU 63 - HN ALA 64 3.31 +/- 0.38 94.042% * 99.3421% (0.97 6.83 55.13) = 99.991% kept QG1 VAL 18 - HN ALA 64 6.05 +/- 0.44 2.871% * 0.1585% (0.53 0.02 8.15) = 0.005% QG1 VAL 70 - HN ALA 64 6.99 +/- 0.72 2.363% * 0.1239% (0.41 0.02 0.02) = 0.003% QD1 LEU 123 - HN ALA 64 8.56 +/- 0.96 0.554% * 0.0671% (0.22 0.02 0.02) = 0.000% QD1 LEU 71 - HN ALA 64 10.04 +/- 0.84 0.161% * 0.0671% (0.22 0.02 0.02) = 0.000% QG1 VAL 108 - HN ALA 64 15.71 +/- 0.35 0.010% * 0.2413% (0.80 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 1 structures by 0.03 A, kept. Peak 898 (0.57, 6.46, 118.53 ppm): 8 chemical-shift based assignments, quality = 0.807, support = 6.2, residual support = 55.1: QD2 LEU 63 - HN ALA 64 4.55 +/- 0.22 43.418% * 60.6614% (1.00 5.86 55.13) = 55.504% kept QD1 LEU 63 - HN ALA 64 4.38 +/- 0.24 54.373% * 38.8282% (0.57 6.63 55.13) = 44.492% kept QD2 LEU 115 - HN ALA 64 8.39 +/- 0.72 1.227% * 0.0516% (0.25 0.02 0.02) = 0.001% QG2 VAL 41 - HN ALA 64 10.23 +/- 0.47 0.357% * 0.1255% (0.61 0.02 0.02) = 0.001% QD1 LEU 73 - HN ALA 64 10.41 +/- 0.30 0.315% * 0.1171% (0.57 0.02 0.38) = 0.001% QD2 LEU 98 - HN ALA 64 10.94 +/- 0.62 0.247% * 0.0851% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 64 15.20 +/- 1.58 0.040% * 0.0851% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 64 16.05 +/- 0.56 0.023% * 0.0461% (0.22 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 899 (0.40, 6.46, 118.53 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 4.23, residual support = 20.5: O QB ALA 64 - HN ALA 64 2.04 +/- 0.08 100.000% *100.0000% (0.95 4.23 20.53) = 100.000% kept Distance limit 3.06 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 99.936% * 99.3639% (0.97 5.25 42.54) = 100.000% kept HA SER 117 - HN LEU 63 12.47 +/- 0.46 0.060% * 0.1611% (0.41 0.02 0.02) = 0.000% HB THR 26 - HN LEU 63 21.10 +/- 0.39 0.003% * 0.3138% (0.80 0.02 0.02) = 0.000% HA SER 82 - HN LEU 63 25.59 +/- 0.35 0.001% * 0.1611% (0.41 0.02 0.02) = 0.000% Distance limit 4.13 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 = 11.7: HA PHE 60 - HN LEU 63 3.12 +/- 0.08 99.841% * 92.4872% (0.69 1.50 11.67) = 99.998% kept HA ALA 120 - HN LEU 63 10.15 +/- 0.41 0.089% * 0.6124% (0.34 0.02 0.02) = 0.001% QB SER 117 - HN LEU 63 12.25 +/- 0.39 0.028% * 1.7794% (0.99 0.02 0.02) = 0.001% HA LYS+ 121 - HN LEU 63 12.40 +/- 0.48 0.026% * 1.3720% (0.76 0.02 0.02) = 0.000% HB THR 94 - HN LEU 63 14.36 +/- 0.14 0.011% * 1.2332% (0.69 0.02 0.02) = 0.000% HA2 GLY 51 - HN LEU 63 18.86 +/- 0.16 0.002% * 1.4995% (0.84 0.02 0.02) = 0.000% QB SER 48 - HN LEU 63 19.21 +/- 0.30 0.002% * 1.0164% (0.57 0.02 0.02) = 0.000% Distance limit 4.07 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 = 243.6: O HA LEU 63 - HN LEU 63 2.78 +/- 0.03 99.999% * 99.6052% (0.76 7.54 243.62) = 100.000% kept HA2 GLY 101 - HN LEU 63 21.30 +/- 0.38 0.001% * 0.2769% (0.80 0.02 0.02) = 0.000% HB2 HIS 22 - HN LEU 63 20.61 +/- 0.75 0.001% * 0.1179% (0.34 0.02 0.02) = 0.000% Distance limit 3.52 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 2.71 +/- 0.41 99.988% * 99.7497% (0.98 5.25 42.54) = 100.000% kept HB2 PRO 52 - HN LEU 63 15.27 +/- 0.43 0.005% * 0.1737% (0.45 0.02 0.02) = 0.000% QB ASP- 113 - HN LEU 63 14.43 +/- 0.34 0.006% * 0.0767% (0.20 0.02 0.02) = 0.000% Distance limit 3.92 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 3.54 +/- 0.31 99.971% * 98.9541% (0.95 5.25 42.54) = 100.000% kept HG3 MET 96 - HN LEU 63 14.31 +/- 0.40 0.025% * 0.3676% (0.92 0.02 0.02) = 0.000% HG2 GLU- 36 - HN LEU 63 22.87 +/- 1.55 0.002% * 0.2892% (0.73 0.02 0.02) = 0.000% HB3 ASP- 86 - HN LEU 63 23.84 +/- 0.59 0.001% * 0.2255% (0.57 0.02 0.02) = 0.000% HG2 GLU- 29 - HN LEU 63 24.01 +/- 0.46 0.001% * 0.1637% (0.41 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.02 A, kept. Peak 905 (1.35, 7.59, 120.97 ppm): 17 chemical-shift based assignments, quality = 0.726, support = 7.97, residual support = 243.6: O HB2 LEU 63 - HN LEU 63 2.17 +/- 0.09 99.741% * 97.0977% (0.73 7.97 243.62) = 100.000% kept HB3 ASP- 44 - HN LEU 63 7.75 +/- 0.23 0.050% * 0.2802% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 63 6.61 +/- 0.54 0.148% * 0.0837% (0.25 0.02 1.38) = 0.000% HB VAL 42 - HN LEU 63 7.93 +/- 0.32 0.046% * 0.0837% (0.25 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 63 11.46 +/- 0.35 0.005% * 0.3326% (0.99 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 63 12.73 +/- 0.55 0.003% * 0.3174% (0.95 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 63 15.07 +/- 0.83 0.001% * 0.3326% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 63 13.62 +/- 0.42 0.002% * 0.1379% (0.41 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 63 13.31 +/- 0.28 0.002% * 0.1036% (0.31 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 63 16.51 +/- 0.27 0.001% * 0.3348% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 63 15.45 +/- 0.54 0.001% * 0.1765% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 63 16.31 +/- 0.38 0.001% * 0.1259% (0.38 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 63 20.02 +/- 1.30 0.000% * 0.2035% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 63 16.71 +/- 0.53 0.000% * 0.0588% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - HN LEU 63 20.27 +/- 0.46 0.000% * 0.1504% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 63 18.92 +/- 0.91 0.000% * 0.0664% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 63 21.88 +/- 0.97 0.000% * 0.1144% (0.34 0.02 0.02) = 0.000% Distance limit 3.31 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 = 7.58, residual support = 243.6: HG LEU 63 - HN LEU 63 3.04 +/- 0.52 99.693% * 99.5051% (1.00 7.58 243.62) = 100.000% kept QG1 VAL 107 - HN LEU 63 8.95 +/- 0.39 0.278% * 0.0461% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN LEU 63 12.78 +/- 0.74 0.027% * 0.1910% (0.73 0.02 0.02) = 0.000% QG2 VAL 24 - HN LEU 63 19.66 +/- 0.40 0.002% * 0.2578% (0.98 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 5 structures by 0.15 A, kept. Peak 907 (0.88, 7.59, 120.97 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 7.6, residual support = 243.6: O HB3 LEU 63 - HN LEU 63 3.43 +/- 0.10 97.056% * 99.4083% (0.97 7.60 243.62) = 99.997% kept QG1 VAL 18 - HN LEU 63 7.60 +/- 0.36 0.876% * 0.1426% (0.53 0.02 0.02) = 0.001% QD1 LEU 123 - HN LEU 63 7.18 +/- 0.86 1.406% * 0.0603% (0.22 0.02 0.02) = 0.001% QG1 VAL 70 - HN LEU 63 8.15 +/- 0.55 0.591% * 0.1114% (0.41 0.02 0.02) = 0.001% QD1 LEU 71 - HN LEU 63 12.15 +/- 0.85 0.056% * 0.0603% (0.22 0.02 0.02) = 0.000% QG1 VAL 108 - HN LEU 63 14.77 +/- 0.25 0.015% * 0.2170% (0.80 0.02 0.02) = 0.000% Distance limit 3.64 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 = 0.868, support = 7.01, residual support = 243.6: QD1 LEU 63 - HN LEU 63 3.53 +/- 0.21 53.596% * 48.0394% (0.90 6.55 243.62) = 53.092% kept QD2 LEU 63 - HN LEU 63 3.63 +/- 0.71 44.178% * 51.4889% (0.84 7.54 243.62) = 46.904% kept QD2 LEU 115 - HN LEU 63 6.28 +/- 0.69 2.070% * 0.0926% (0.57 0.02 0.02) = 0.004% QD1 LEU 73 - HN LEU 63 12.21 +/- 0.25 0.032% * 0.1467% (0.90 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 63 11.76 +/- 0.34 0.040% * 0.0455% (0.28 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 63 12.16 +/- 0.54 0.033% * 0.0505% (0.31 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 63 11.87 +/- 0.50 0.039% * 0.0252% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 63 17.33 +/- 0.48 0.004% * 0.0860% (0.53 0.02 0.02) = 0.000% QD1 LEU 80 - HN LEU 63 16.44 +/- 1.56 0.006% * 0.0252% (0.15 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 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 2.57 +/- 0.20 99.993% * 99.6576% (0.84 3.84 41.03) = 100.000% kept HB2 PRO 52 - HN ASP- 62 14.26 +/- 0.44 0.004% * 0.2375% (0.39 0.02 0.02) = 0.000% QB ASP- 113 - HN ASP- 62 14.69 +/- 0.27 0.003% * 0.1049% (0.17 0.02 0.02) = 0.000% Distance limit 3.15 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 2.41 +/- 0.20 99.998% * 98.5736% (0.82 3.84 41.03) = 100.000% kept HG3 MET 96 - HN ASP- 62 15.91 +/- 0.35 0.001% * 0.5013% (0.80 0.02 0.02) = 0.000% HG2 GLU- 36 - HN ASP- 62 24.65 +/- 1.64 0.000% * 0.3943% (0.63 0.02 0.02) = 0.000% HB3 ASP- 86 - HN ASP- 62 24.85 +/- 0.56 0.000% * 0.3075% (0.49 0.02 0.02) = 0.000% HG2 GLU- 29 - HN ASP- 62 24.97 +/- 0.53 0.000% * 0.2233% (0.35 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.334, support = 0.0189, residual support = 0.0189: QB LYS+ 66 - HN ASP- 62 5.98 +/- 0.36 92.921% * 5.0993% (0.32 0.02 0.02) = 88.744% kept HG LEU 123 - HN ASP- 62 11.21 +/- 0.61 2.371% * 12.8527% (0.82 0.02 0.02) = 5.707% kept HG3 PRO 68 - HN ASP- 62 12.95 +/- 0.62 1.034% * 8.7895% (0.56 0.02 0.02) = 1.702% HB3 ASP- 105 - HN ASP- 62 13.72 +/- 0.30 0.678% * 7.1484% (0.45 0.02 0.02) = 0.907% HB3 PRO 52 - HN ASP- 62 15.91 +/- 0.43 0.284% * 12.8527% (0.82 0.02 0.02) = 0.684% HG2 ARG+ 54 - HN ASP- 62 14.82 +/- 0.28 0.424% * 7.6923% (0.49 0.02 0.02) = 0.611% HG2 PRO 93 - HN ASP- 62 12.30 +/- 0.51 1.280% * 2.3795% (0.15 0.02 0.02) = 0.570% HB VAL 41 - HN ASP- 62 15.99 +/- 0.35 0.269% * 7.6923% (0.49 0.02 0.02) = 0.388% QB LYS+ 106 - HN ASP- 62 14.98 +/- 0.36 0.399% * 3.3879% (0.21 0.02 0.02) = 0.253% HG12 ILE 103 - HN ASP- 62 19.38 +/- 0.67 0.085% * 9.8662% (0.63 0.02 0.02) = 0.157% QB LYS+ 33 - HN ASP- 62 18.39 +/- 0.56 0.116% * 5.5858% (0.35 0.02 0.02) = 0.121% HB ILE 103 - HN ASP- 62 20.55 +/- 0.38 0.060% * 8.2409% (0.52 0.02 0.02) = 0.092% HB3 GLN 90 - HN ASP- 62 22.05 +/- 0.58 0.039% * 4.6346% (0.29 0.02 0.02) = 0.034% QB LYS+ 81 - HN ASP- 62 21.98 +/- 0.28 0.040% * 3.7777% (0.24 0.02 0.02) = 0.028% Distance limit 4.35 A violated in 20 structures by 1.60 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 = 8.31: QB ALA 61 - HN ASP- 62 2.71 +/- 0.09 98.184% * 94.7960% (0.80 2.79 8.31) = 99.991% kept QG LYS+ 66 - HN ASP- 62 5.60 +/- 0.82 1.710% * 0.4468% (0.52 0.02 0.02) = 0.008% HB3 LEU 67 - HN ASP- 62 9.81 +/- 0.31 0.046% * 0.5898% (0.69 0.02 0.02) = 0.000% QB ALA 110 - HN ASP- 62 10.58 +/- 0.46 0.029% * 0.7366% (0.86 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 12.20 +/- 0.34 0.012% * 0.3585% (0.42 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 14.24 +/- 0.67 0.005% * 0.7301% (0.85 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 13.63 +/- 0.24 0.006% * 0.3028% (0.35 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 15.19 +/- 0.87 0.003% * 0.3875% (0.45 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 20.07 +/- 1.37 0.001% * 0.7349% (0.86 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 16.02 +/- 0.29 0.002% * 0.1837% (0.21 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 20.52 +/- 1.65 0.001% * 0.5060% (0.59 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 23.68 +/- 1.22 0.000% * 0.2273% (0.27 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.853, support = 1.56, residual support = 3.45: QB LYS+ 65 - HN LEU 63 4.73 +/- 0.22 43.542% * 55.0919% (0.76 1.93 1.38) = 51.325% kept QB LYS+ 66 - HN LEU 63 4.55 +/- 0.35 55.243% * 41.1745% (0.95 1.17 5.63) = 48.667% kept HG LEU 123 - HN LEU 63 9.77 +/- 0.68 0.594% * 0.2799% (0.38 0.02 0.02) = 0.004% HG2 PRO 93 - HN LEU 63 12.95 +/- 0.57 0.101% * 0.7393% (0.99 0.02 0.02) = 0.002% HB2 LEU 71 - HN LEU 63 12.89 +/- 0.32 0.102% * 0.5416% (0.73 0.02 0.02) = 0.001% HB3 GLN 17 - HN LEU 63 10.82 +/- 0.63 0.311% * 0.1661% (0.22 0.02 0.02) = 0.001% HB VAL 41 - HN LEU 63 14.13 +/- 0.31 0.059% * 0.5972% (0.80 0.02 0.02) = 0.001% QB LYS+ 102 - HN LEU 63 18.17 +/- 0.58 0.013% * 0.6470% (0.87 0.02 0.02) = 0.000% HG12 ILE 103 - HN LEU 63 17.54 +/- 0.65 0.016% * 0.4825% (0.65 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 63 16.95 +/- 0.43 0.020% * 0.2799% (0.38 0.02 0.02) = 0.000% Distance limit 4.67 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 = 5.0, residual support = 41.9: O HA PHE 60 - HN ALA 61 3.63 +/- 0.01 99.837% * 97.6214% (0.69 5.00 41.86) = 99.999% kept HB THR 94 - HN ALA 61 12.88 +/- 0.30 0.051% * 0.3904% (0.69 0.02 0.02) = 0.000% QB SER 117 - HN ALA 61 14.05 +/- 0.30 0.030% * 0.5634% (0.99 0.02 0.02) = 0.000% HA2 GLY 51 - HN ALA 61 15.21 +/- 0.23 0.019% * 0.4748% (0.84 0.02 0.02) = 0.000% HA ALA 120 - HN ALA 61 13.68 +/- 0.23 0.035% * 0.1939% (0.34 0.02 0.02) = 0.000% HA LYS+ 121 - HN ALA 61 15.82 +/- 0.34 0.015% * 0.4344% (0.76 0.02 0.02) = 0.000% QB SER 48 - HN ALA 61 15.87 +/- 0.38 0.014% * 0.3218% (0.57 0.02 0.02) = 0.000% Distance limit 4.23 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 = 2.76, residual support = 17.9: O HA ALA 61 - HN ALA 61 2.76 +/- 0.02 98.499% * 98.6224% (0.95 2.76 17.95) = 99.992% kept HD3 PRO 58 - HN ALA 61 5.57 +/- 0.12 1.483% * 0.4889% (0.65 0.02 1.06) = 0.007% HD2 PRO 68 - HN ALA 61 12.97 +/- 0.56 0.010% * 0.6051% (0.80 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 61 13.01 +/- 0.29 0.009% * 0.2836% (0.38 0.02 0.02) = 0.000% Distance limit 3.54 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 = 4.9, residual support = 41.9: HB2 PHE 60 - HN ALA 61 2.58 +/- 0.45 99.917% * 99.4678% (0.84 4.90 41.86) = 100.000% kept HB THR 46 - HN ALA 61 9.08 +/- 0.36 0.081% * 0.0962% (0.20 0.02 0.02) = 0.000% HB2 TRP 87 - HN ALA 61 17.05 +/- 0.46 0.002% * 0.4360% (0.90 0.02 0.02) = 0.000% Distance limit 3.70 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 = 5.0, residual support = 41.9: HB3 PHE 60 - HN ALA 61 3.30 +/- 0.58 99.952% * 99.1926% (0.98 5.00 41.86) = 100.000% kept HB2 PHE 97 - HN ALA 61 13.65 +/- 0.27 0.029% * 0.1664% (0.41 0.02 0.02) = 0.000% QE LYS+ 106 - HN ALA 61 16.28 +/- 1.05 0.011% * 0.3511% (0.87 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 61 16.94 +/- 0.44 0.007% * 0.1519% (0.38 0.02 0.02) = 0.000% HB2 ASN 35 - HN ALA 61 22.41 +/- 0.38 0.001% * 0.1381% (0.34 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 918 (1.44, 7.72, 117.18 ppm): 11 chemical-shift based assignments, quality = 0.726, support = 4.01, residual support = 17.9: O QB ALA 61 - HN ALA 61 2.05 +/- 0.07 99.919% * 95.4726% (0.73 4.01 17.95) = 100.000% kept QG LYS+ 66 - HN ALA 61 7.84 +/- 0.75 0.037% * 0.6424% (0.98 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 61 9.04 +/- 0.66 0.016% * 0.3975% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 61 9.40 +/- 0.48 0.012% * 0.3190% (0.49 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 61 10.80 +/- 0.41 0.005% * 0.5684% (0.87 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 61 10.76 +/- 1.00 0.006% * 0.3190% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HN ALA 61 12.25 +/- 0.27 0.002% * 0.6495% (0.99 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 61 13.58 +/- 1.03 0.001% * 0.3975% (0.61 0.02 0.02) = 0.000% HG12 ILE 19 - HN ALA 61 13.09 +/- 0.64 0.002% * 0.2694% (0.41 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 61 17.71 +/- 1.38 0.000% * 0.3448% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 61 23.38 +/- 1.14 0.000% * 0.6199% (0.95 0.02 0.02) = 0.000% Distance limit 2.91 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 = 6.09, residual support = 37.8: HD3 PRO 58 - HN PHE 59 2.26 +/- 0.00 99.878% * 99.4984% (0.76 6.09 37.85) = 100.000% kept HA ALA 61 - HN PHE 59 6.93 +/- 0.07 0.120% * 0.1138% (0.26 0.02 0.58) = 0.000% HA VAL 75 - HN PHE 59 15.42 +/- 0.21 0.001% * 0.3218% (0.74 0.02 0.02) = 0.000% HD2 PRO 68 - HN PHE 59 15.22 +/- 0.70 0.001% * 0.0660% (0.15 0.02 0.02) = 0.000% Distance limit 3.68 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 = 56.2: O HB2 PHE 59 - HN PHE 59 2.50 +/- 0.20 99.778% * 98.1859% (0.76 4.37 56.17) = 99.999% kept QB PHE 55 - HN PHE 59 7.39 +/- 0.13 0.164% * 0.4286% (0.73 0.02 0.02) = 0.001% HB3 CYS 53 - HN PHE 59 9.81 +/- 0.49 0.033% * 0.3112% (0.53 0.02 0.02) = 0.000% HD3 PRO 93 - HN PHE 59 11.12 +/- 0.29 0.014% * 0.3930% (0.67 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN PHE 59 12.49 +/- 0.80 0.008% * 0.2748% (0.47 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 59 14.26 +/- 0.64 0.003% * 0.4064% (0.69 0.02 0.02) = 0.000% Distance limit 3.20 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 = 56.2: O HB3 PHE 59 - HN PHE 59 2.24 +/- 0.18 99.962% * 99.8372% (0.67 4.98 56.17) = 100.000% kept HB2 PHE 95 - HN PHE 59 8.56 +/- 0.22 0.037% * 0.0713% (0.12 0.02 0.02) = 0.000% HB3 TRP 49 - HN PHE 59 18.02 +/- 0.19 0.000% * 0.0915% (0.15 0.02 0.02) = 0.000% Distance limit 3.19 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 = 6.29, residual support = 37.8: O HB2 PRO 58 - HN PHE 59 4.26 +/- 0.03 99.212% * 95.4556% (0.19 6.29 37.85) = 99.992% kept HB2 GLN 116 - HN PHE 59 9.80 +/- 0.45 0.698% * 1.0169% (0.64 0.02 0.02) = 0.007% HB3 PHE 97 - HN PHE 59 14.28 +/- 0.34 0.071% * 0.8363% (0.53 0.02 0.02) = 0.001% QG GLU- 79 - HN PHE 59 19.28 +/- 1.13 0.013% * 0.9748% (0.62 0.02 0.02) = 0.000% HB2 GLU- 100 - HN PHE 59 24.67 +/- 0.57 0.003% * 1.1238% (0.71 0.02 0.02) = 0.000% QG GLN 32 - HN PHE 59 24.05 +/- 0.63 0.003% * 0.5926% (0.38 0.02 0.02) = 0.000% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 924 (2.08, 7.25, 119.50 ppm): 8 chemical-shift based assignments, quality = 0.756, support = 6.29, residual support = 37.8: HG2 PRO 58 - HN PHE 59 2.93 +/- 0.06 99.769% * 98.7259% (0.76 6.29 37.85) = 100.000% kept HB2 PRO 93 - HN PHE 59 8.69 +/- 0.32 0.152% * 0.1317% (0.32 0.02 0.02) = 0.000% HG3 PRO 52 - HN PHE 59 11.47 +/- 0.37 0.028% * 0.3140% (0.76 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN PHE 59 10.90 +/- 0.21 0.038% * 0.0561% (0.14 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 59 13.79 +/- 0.45 0.009% * 0.0433% (0.10 0.02 0.02) = 0.000% HB2 GLU- 14 - HN PHE 59 20.77 +/- 1.55 0.001% * 0.3196% (0.77 0.02 0.02) = 0.000% HB2 PRO 68 - HN PHE 59 17.03 +/- 0.96 0.003% * 0.0891% (0.21 0.02 0.02) = 0.000% HG2 MET 11 - HN PHE 59 29.82 +/- 1.92 0.000% * 0.3203% (0.77 0.02 0.02) = 0.000% Distance limit 4.09 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 = 6.29, residual support = 37.8: O HB3 PRO 58 - HN PHE 59 3.38 +/- 0.05 97.445% * 98.8022% (0.69 6.29 37.85) = 99.998% kept HB ILE 56 - HN PHE 59 6.23 +/- 0.07 2.508% * 0.0874% (0.19 0.02 14.57) = 0.002% HB2 MET 92 - HN PHE 59 13.95 +/- 0.50 0.020% * 0.2544% (0.56 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 59 13.72 +/- 0.22 0.022% * 0.0874% (0.19 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 59 19.80 +/- 0.44 0.002% * 0.1984% (0.44 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 59 21.67 +/- 1.42 0.002% * 0.1843% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 59 24.70 +/- 0.52 0.001% * 0.1315% (0.29 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 59 30.05 +/- 1.89 0.000% * 0.2544% (0.56 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.00 A, kept. Peak 926 (1.71, 7.25, 119.50 ppm): 9 chemical-shift based assignments, quality = 0.669, support = 2.79, residual support = 14.6: QG1 ILE 56 - HN PHE 59 3.90 +/- 0.19 99.665% * 96.5708% (0.67 2.79 14.57) = 99.999% kept HB3 MET 92 - HN PHE 59 12.39 +/- 0.33 0.103% * 0.3582% (0.35 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN PHE 59 12.97 +/- 0.65 0.078% * 0.2726% (0.26 0.02 0.02) = 0.000% QD LYS+ 106 - HN PHE 59 15.48 +/- 0.68 0.026% * 0.6398% (0.62 0.02 0.02) = 0.000% HB2 LEU 73 - HN PHE 59 14.87 +/- 0.24 0.034% * 0.4847% (0.47 0.02 0.02) = 0.000% QD LYS+ 99 - HN PHE 59 17.52 +/- 0.53 0.013% * 0.6674% (0.64 0.02 0.02) = 0.000% HB2 LEU 123 - HN PHE 59 13.83 +/- 0.73 0.057% * 0.1233% (0.12 0.02 0.02) = 0.000% HB ILE 89 - HN PHE 59 16.54 +/- 0.30 0.018% * 0.2726% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN PHE 59 19.37 +/- 0.97 0.007% * 0.6107% (0.59 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 927 (3.76, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.334, support = 0.0196, residual support = 1.94: HA ALA 61 - HN ALA 57 7.67 +/- 0.15 98.844% * 14.7090% (0.34 0.02 1.98) = 97.965% kept HD2 PRO 68 - HN ALA 57 17.08 +/- 0.66 0.846% * 22.6869% (0.53 0.02 0.02) = 1.294% HA VAL 24 - HN ALA 57 21.29 +/- 0.41 0.219% * 41.6148% (0.97 0.02 0.02) = 0.613% HA LYS+ 38 - HN ALA 57 24.62 +/- 0.24 0.091% * 20.9893% (0.49 0.02 0.02) = 0.128% Distance limit 3.55 A violated in 20 structures by 4.12 A, eliminated. Peak unassigned. Peak 928 (3.36, 7.41, 127.14 ppm): 4 chemical-shift based assignments, quality = 0.325, support = 0.0199, residual support = 0.0199: HB3 CYS 53 - HN ALA 57 7.44 +/- 0.42 67.823% * 30.3140% (0.34 0.02 0.02) = 74.479% kept HD3 PRO 93 - HN ALA 57 8.86 +/- 0.30 24.140% * 17.5871% (0.20 0.02 0.02) = 15.379% kept HD2 ARG+ 54 - HN ALA 57 10.88 +/- 0.70 7.385% * 36.5352% (0.41 0.02 0.02) = 9.774% kept HD3 PRO 68 - HN ALA 57 16.18 +/- 0.60 0.653% * 15.5637% (0.18 0.02 0.02) = 0.368% Distance limit 4.51 A violated in 20 structures by 2.45 A, eliminated. Peak unassigned. Peak 929 (1.90, 7.41, 127.14 ppm): 8 chemical-shift based assignments, quality = 0.594, support = 4.49, residual support = 22.9: HB3 PRO 58 - HN ALA 57 5.10 +/- 0.03 26.283% * 75.0901% (0.90 4.23 25.40) = 53.181% kept HB ILE 56 - HN ALA 57 4.29 +/- 0.06 73.454% * 23.6543% (0.25 4.79 20.15) = 46.818% kept HB2 MET 92 - HN ALA 57 12.00 +/- 0.55 0.162% * 0.2877% (0.73 0.02 0.02) = 0.001% HB3 MET 96 - HN ALA 57 13.21 +/- 0.21 0.087% * 0.0988% (0.25 0.02 0.02) = 0.000% HB3 GLN 30 - HN ALA 57 19.63 +/- 0.43 0.008% * 0.2243% (0.57 0.02 0.02) = 0.000% HB3 GLU- 14 - HN ALA 57 22.01 +/- 1.55 0.005% * 0.2084% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ALA 57 25.79 +/- 0.44 0.002% * 0.1487% (0.38 0.02 0.02) = 0.000% HG3 MET 11 - HN ALA 57 30.69 +/- 2.03 0.001% * 0.2877% (0.73 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 0 structures by 0.00 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 3.04 +/- 0.03 99.766% * 97.6827% (0.92 4.46 22.75) = 99.999% kept HD2 LYS+ 74 - HN ALA 57 8.94 +/- 0.32 0.159% * 0.4703% (0.99 0.02 0.02) = 0.001% QD LYS+ 65 - HN ALA 57 11.29 +/- 0.73 0.044% * 0.2310% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ALA 57 13.26 +/- 0.57 0.015% * 0.4255% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 121 - HN ALA 57 14.38 +/- 0.40 0.009% * 0.2496% (0.53 0.02 0.02) = 0.000% HB3 LEU 123 - HN ALA 57 16.76 +/- 0.97 0.004% * 0.3069% (0.65 0.02 0.02) = 0.000% HB VAL 83 - HN ALA 57 19.70 +/- 0.40 0.001% * 0.1951% (0.41 0.02 0.02) = 0.000% QD LYS+ 33 - HN ALA 57 21.53 +/- 1.38 0.001% * 0.3069% (0.65 0.02 0.02) = 0.000% QD LYS+ 38 - HN ALA 57 25.04 +/- 0.33 0.000% * 0.1319% (0.28 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.07 A, kept. Peak 931 (1.26, 7.41, 127.14 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 4.76, residual support = 20.1: QG2 ILE 56 - HN ALA 57 2.57 +/- 0.19 99.962% * 97.1865% (0.87 4.76 20.15) = 100.000% kept HG2 LYS+ 74 - HN ALA 57 10.48 +/- 0.55 0.025% * 0.2112% (0.45 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 57 12.89 +/- 0.70 0.007% * 0.4547% (0.97 0.02 0.02) = 0.000% QG2 THR 39 - HN ALA 57 16.70 +/- 0.39 0.001% * 0.4547% (0.97 0.02 0.02) = 0.000% HG13 ILE 19 - HN ALA 57 16.72 +/- 0.55 0.002% * 0.3236% (0.69 0.02 0.02) = 0.000% QB ALA 34 - HN ALA 57 17.19 +/- 0.25 0.001% * 0.3236% (0.69 0.02 0.02) = 0.000% HG LEU 71 - HN ALA 57 18.61 +/- 0.78 0.001% * 0.1937% (0.41 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 57 19.19 +/- 0.58 0.001% * 0.1607% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ALA 57 21.58 +/- 0.81 0.000% * 0.2293% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 57 27.44 +/- 0.56 0.000% * 0.4618% (0.98 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 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 2.63 +/- 0.35 99.943% * 98.2919% (0.36 3.63 61.18) = 100.000% kept QE LYS+ 66 - HD21 ASN 69 10.17 +/- 1.35 0.053% * 0.6988% (0.47 0.02 0.02) = 0.000% HB3 ASN 35 - HD21 ASN 69 16.11 +/- 1.79 0.004% * 0.4401% (0.30 0.02 0.02) = 0.000% HB2 ASP- 76 - HD21 ASN 69 24.54 +/- 0.70 0.000% * 0.4401% (0.30 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 69 28.86 +/- 0.64 0.000% * 0.1291% (0.09 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 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 3.21 +/- 0.89 98.847% * 97.4965% (0.32 4.15 28.00) = 99.995% kept HB3 LEU 63 - HD21 ASN 69 9.78 +/- 0.69 0.278% * 0.8301% (0.56 0.02 0.02) = 0.002% QD1 LEU 71 - HD21 ASN 69 8.79 +/- 1.01 0.458% * 0.2831% (0.19 0.02 0.02) = 0.001% QD1 LEU 123 - HD21 ASN 69 9.85 +/- 1.07 0.346% * 0.2831% (0.19 0.02 0.02) = 0.001% QG1 VAL 18 - HD21 ASN 69 12.38 +/- 0.76 0.068% * 0.5702% (0.39 0.02 0.02) = 0.000% QG1 VAL 108 - HD21 ASN 69 21.25 +/- 0.77 0.002% * 0.5370% (0.36 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 934 (4.37, 7.68, 113.30 ppm): 7 chemical-shift based assignments, quality = 0.357, support = 0.0198, residual support = 0.0198: HA LEU 123 - HD21 ASN 69 10.74 +/- 1.15 23.149% * 14.3693% (0.39 0.02 0.02) = 41.305% kept HA LYS+ 99 - HD21 ASN 69 11.29 +/- 1.81 10.993% * 19.7883% (0.53 0.02 0.02) = 27.012% kept HA LEU 40 - HD21 ASN 69 8.64 +/- 1.77 59.699% * 2.8311% (0.08 0.02 0.02) = 20.987% kept HA ASN 35 - HD21 ASN 69 13.84 +/- 1.92 3.184% * 17.4728% (0.47 0.02 0.02) = 6.909% kept HA PHE 59 - HD21 ASN 69 15.38 +/- 0.72 2.443% * 8.6000% (0.23 0.02 0.02) = 2.609% kept HA ILE 56 - HD21 ASN 69 20.96 +/- 0.61 0.360% * 16.7505% (0.45 0.02 0.02) = 0.749% HA ASP- 113 - HD21 ASN 69 23.42 +/- 0.68 0.171% * 20.1881% (0.54 0.02 0.02) = 0.430% Distance limit 4.85 A violated in 20 structures by 2.90 A, eliminated. Peak unassigned. Peak 935 (3.33, 7.59, 115.08 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 4.58, residual support = 17.1: QB PHE 55 - HN ILE 56 2.49 +/- 0.04 98.353% * 97.8388% (0.97 4.58 17.05) = 99.993% kept HB3 CYS 53 - HN ILE 56 5.47 +/- 0.20 0.904% * 0.4270% (0.97 0.02 0.02) = 0.004% HD3 PRO 93 - HN ILE 56 6.20 +/- 0.45 0.466% * 0.4415% (1.00 0.02 0.02) = 0.002% HD2 ARG+ 54 - HN ILE 56 7.66 +/- 0.48 0.127% * 0.4084% (0.92 0.02 0.02) = 0.001% HB2 PHE 59 - HN ILE 56 7.36 +/- 0.20 0.148% * 0.3381% (0.76 0.02 14.57) = 0.001% HD3 PRO 68 - HN ILE 56 20.69 +/- 0.61 0.000% * 0.4385% (0.99 0.02 0.02) = 0.000% HD3 PRO 93 - HZ2 TRP 87 18.57 +/- 0.40 0.001% * 0.0192% (0.04 0.02 0.02) = 0.000% HB2 PHE 59 - HZ2 TRP 87 19.46 +/- 0.76 0.000% * 0.0147% (0.03 0.02 0.02) = 0.000% QB PHE 55 - HZ2 TRP 87 20.98 +/- 0.60 0.000% * 0.0185% (0.04 0.02 0.02) = 0.000% HD3 PRO 68 - HZ2 TRP 87 21.13 +/- 0.75 0.000% * 0.0190% (0.04 0.02 0.02) = 0.000% HB3 CYS 53 - HZ2 TRP 87 21.46 +/- 0.75 0.000% * 0.0185% (0.04 0.02 0.02) = 0.000% HD2 ARG+ 54 - HZ2 TRP 87 28.67 +/- 0.96 0.000% * 0.0177% (0.04 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 936 (1.89, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.867, support = 5.2, residual support = 112.4: O HB ILE 56 - HN ILE 56 2.32 +/- 0.06 99.508% * 97.2830% (0.87 5.20 112.45) = 99.999% kept HG2 ARG+ 54 - HN ILE 56 6.60 +/- 0.52 0.310% * 0.0755% (0.18 0.02 0.02) = 0.000% HB3 PRO 58 - HN ILE 56 8.43 +/- 0.11 0.043% * 0.3452% (0.80 0.02 0.32) = 0.000% HB2 MET 92 - HN ILE 56 9.58 +/- 0.69 0.023% * 0.4078% (0.95 0.02 0.02) = 0.000% HB3 GLN 30 - HZ2 TRP 87 9.09 +/- 0.53 0.029% * 0.0187% (0.04 0.02 0.02) = 0.000% QB LYS+ 106 - HN ILE 56 14.47 +/- 0.43 0.002% * 0.1933% (0.45 0.02 0.02) = 0.000% QB LYS+ 106 - HZ2 TRP 87 9.54 +/- 0.46 0.022% * 0.0084% (0.02 0.02 0.02) = 0.000% HB3 GLN 90 - HN ILE 56 16.32 +/- 0.62 0.001% * 0.1470% (0.34 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 87 8.64 +/- 0.63 0.042% * 0.0029% (0.01 0.02 0.10) = 0.000% QB LYS+ 81 - HN ILE 56 18.35 +/- 0.58 0.000% * 0.1772% (0.41 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ILE 56 16.86 +/- 0.44 0.001% * 0.0853% (0.20 0.02 0.02) = 0.000% HB3 GLN 30 - HN ILE 56 22.61 +/- 0.52 0.000% * 0.4301% (1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 87 11.72 +/- 0.43 0.006% * 0.0052% (0.01 0.02 0.02) = 0.000% QB LYS+ 81 - HZ2 TRP 87 12.67 +/- 0.19 0.004% * 0.0077% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 38 - HZ2 TRP 87 15.82 +/- 0.80 0.001% * 0.0181% (0.04 0.02 0.02) = 0.000% HB3 ASP- 105 - HZ2 TRP 87 12.85 +/- 0.45 0.004% * 0.0037% (0.01 0.02 0.02) = 0.000% HB3 GLN 90 - HZ2 TRP 87 14.38 +/- 0.80 0.002% * 0.0064% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ILE 56 29.61 +/- 0.46 0.000% * 0.4160% (0.97 0.02 0.02) = 0.000% QB LYS+ 33 - HN ILE 56 24.22 +/- 0.43 0.000% * 0.1198% (0.28 0.02 0.02) = 0.000% HB2 MET 92 - HZ2 TRP 87 17.67 +/- 0.41 0.001% * 0.0177% (0.04 0.02 0.02) = 0.000% HB ILE 103 - HN ILE 56 22.13 +/- 0.53 0.000% * 0.0665% (0.15 0.02 0.02) = 0.000% HG3 PRO 68 - HN ILE 56 23.26 +/- 0.77 0.000% * 0.0583% (0.14 0.02 0.02) = 0.000% HB ILE 56 - HZ2 TRP 87 19.85 +/- 0.61 0.000% * 0.0162% (0.04 0.02 0.02) = 0.000% HB3 PRO 58 - HZ2 TRP 87 23.29 +/- 0.53 0.000% * 0.0150% (0.03 0.02 0.02) = 0.000% HG3 MET 11 - HN ILE 56 34.44 +/- 2.29 0.000% * 0.0665% (0.15 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 87 22.06 +/- 1.19 0.000% * 0.0025% (0.01 0.02 0.02) = 0.000% HG2 ARG+ 54 - HZ2 TRP 87 26.55 +/- 0.69 0.000% * 0.0033% (0.01 0.02 0.02) = 0.000% HG3 MET 11 - HZ2 TRP 87 29.39 +/- 2.48 0.000% * 0.0029% (0.01 0.02 0.02) = 0.000% Distance limit 3.28 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 = 5.18, residual support = 112.4: QG1 ILE 56 - HN ILE 56 4.10 +/- 0.04 94.496% * 98.0297% (0.87 5.18 112.45) = 99.995% kept HB3 MET 92 - HN ILE 56 8.10 +/- 0.62 1.759% * 0.1956% (0.45 0.02 0.02) = 0.004% HD2 LYS+ 111 - HN ILE 56 10.59 +/- 0.71 0.365% * 0.1488% (0.34 0.02 2.27) = 0.001% QD LYS+ 106 - HZ2 TRP 87 9.05 +/- 1.65 1.514% * 0.0152% (0.03 0.02 0.02) = 0.000% HB2 LEU 73 - HZ2 TRP 87 9.19 +/- 0.71 0.839% * 0.0115% (0.03 0.02 0.02) = 0.000% QD LYS+ 106 - HN ILE 56 16.50 +/- 0.73 0.023% * 0.3494% (0.80 0.02 0.02) = 0.000% HB ILE 89 - HN ILE 56 15.07 +/- 0.50 0.039% * 0.1488% (0.34 0.02 0.02) = 0.000% HB2 LEU 73 - HN ILE 56 17.20 +/- 0.28 0.017% * 0.2647% (0.61 0.02 0.02) = 0.000% HB ILE 89 - HZ2 TRP 87 9.69 +/- 0.17 0.540% * 0.0065% (0.01 0.02 13.36) = 0.000% HB3 LYS+ 99 - HZ2 TRP 87 11.41 +/- 0.51 0.212% * 0.0145% (0.03 0.02 0.02) = 0.000% QD LYS+ 99 - HZ2 TRP 87 12.25 +/- 0.46 0.136% * 0.0158% (0.04 0.02 0.02) = 0.000% QD LYS+ 99 - HN ILE 56 21.82 +/- 0.45 0.004% * 0.3645% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 99 - HN ILE 56 23.65 +/- 0.88 0.003% * 0.3335% (0.76 0.02 0.02) = 0.000% HB2 LEU 123 - HN ILE 56 19.50 +/- 0.73 0.008% * 0.0673% (0.15 0.02 0.02) = 0.000% QG1 ILE 56 - HZ2 TRP 87 16.54 +/- 0.44 0.022% * 0.0164% (0.04 0.02 0.02) = 0.000% HB3 MET 92 - HZ2 TRP 87 17.67 +/- 0.45 0.015% * 0.0085% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 111 - HZ2 TRP 87 22.17 +/- 1.09 0.004% * 0.0065% (0.01 0.02 0.02) = 0.000% HB2 LEU 123 - HZ2 TRP 87 23.87 +/- 0.86 0.002% * 0.0029% (0.01 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.14 A, kept. Peak 938 (1.45, 7.59, 115.08 ppm): 28 chemical-shift based assignments, quality = 0.198, support = 0.986, residual support = 6.72: QB ALA 110 - HN ILE 56 3.13 +/- 0.46 98.261% * 55.4844% (0.20 0.99 6.73) = 99.932% kept HB3 LEU 115 - HN ILE 56 8.31 +/- 0.25 0.379% * 5.2479% (0.92 0.02 0.02) = 0.036% HG LEU 115 - HN ILE 56 8.46 +/- 0.60 0.393% * 2.1336% (0.38 0.02 0.02) = 0.015% QB ALA 61 - HN ILE 56 8.64 +/- 0.15 0.297% * 2.1336% (0.38 0.02 0.02) = 0.012% QG LYS+ 66 - HN ILE 56 14.57 +/- 0.74 0.013% * 4.1282% (0.73 0.02 0.02) = 0.001% HG LEU 73 - HZ2 TRP 87 9.37 +/- 0.89 0.219% * 0.2213% (0.04 0.02 0.02) = 0.001% QB ALA 120 - HN ILE 56 14.68 +/- 0.31 0.012% * 2.1336% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 102 - HZ2 TRP 87 11.04 +/- 0.75 0.088% * 0.2381% (0.04 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 56 18.90 +/- 1.22 0.003% * 4.7485% (0.84 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 56 18.57 +/- 0.42 0.003% * 5.0985% (0.90 0.02 0.02) = 0.000% HG LEU 40 - HZ2 TRP 87 12.01 +/- 0.94 0.051% * 0.2277% (0.04 0.02 0.02) = 0.000% HG LEU 80 - HZ2 TRP 87 9.58 +/- 1.04 0.205% * 0.0549% (0.01 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 56 20.02 +/- 0.85 0.002% * 5.2479% (0.92 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 56 19.22 +/- 0.39 0.002% * 2.9910% (0.53 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 56 19.57 +/- 1.07 0.002% * 1.2657% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 56 27.32 +/- 1.26 0.000% * 5.4864% (0.97 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 56 20.75 +/- 0.61 0.002% * 0.8772% (0.15 0.02 0.02) = 0.000% HB3 LEU 40 - HN ILE 56 21.34 +/- 0.70 0.001% * 1.1251% (0.20 0.02 0.02) = 0.000% HB3 LEU 40 - HZ2 TRP 87 13.15 +/- 0.54 0.024% * 0.0488% (0.01 0.02 0.02) = 0.000% HB3 LEU 115 - HZ2 TRP 87 18.38 +/- 0.76 0.003% * 0.2277% (0.04 0.02 0.02) = 0.000% HG LEU 67 - HZ2 TRP 87 18.35 +/- 1.19 0.004% * 0.2061% (0.04 0.02 0.02) = 0.000% HB3 LEU 67 - HZ2 TRP 87 17.21 +/- 0.63 0.005% * 0.1298% (0.02 0.02 0.02) = 0.000% QB ALA 61 - HZ2 TRP 87 17.26 +/- 0.60 0.005% * 0.0926% (0.02 0.02 0.02) = 0.000% HG12 ILE 19 - HZ2 TRP 87 15.01 +/- 0.68 0.011% * 0.0381% (0.01 0.02 0.02) = 0.000% QG LYS+ 66 - HZ2 TRP 87 20.29 +/- 0.66 0.002% * 0.1792% (0.03 0.02 0.02) = 0.000% QB ALA 110 - HZ2 TRP 87 16.75 +/- 0.62 0.006% * 0.0488% (0.01 0.02 0.02) = 0.000% QB ALA 120 - HZ2 TRP 87 19.64 +/- 0.42 0.002% * 0.0926% (0.02 0.02 0.02) = 0.000% HG LEU 115 - HZ2 TRP 87 20.35 +/- 1.10 0.002% * 0.0926% (0.02 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 939 (1.27, 7.59, 115.08 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.65, residual support = 112.4: QG2 ILE 56 - HN ILE 56 3.00 +/- 0.13 99.505% * 98.1852% (1.00 5.65 112.45) = 100.000% kept QB ALA 91 - HN ILE 56 11.01 +/- 0.75 0.049% * 0.2524% (0.73 0.02 0.02) = 0.000% QB ALA 34 - HZ2 TRP 87 7.97 +/- 0.42 0.302% * 0.0143% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN ILE 56 12.32 +/- 0.58 0.023% * 0.0688% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HN ILE 56 20.09 +/- 0.29 0.001% * 0.3288% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - HN ILE 56 20.15 +/- 0.41 0.001% * 0.2524% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN ILE 56 20.26 +/- 0.55 0.001% * 0.2249% (0.65 0.02 0.02) = 0.000% QG2 THR 39 - HZ2 TRP 87 12.50 +/- 0.45 0.020% * 0.0110% (0.03 0.02 0.02) = 0.000% QG2 THR 23 - HZ2 TRP 87 12.40 +/- 0.46 0.021% * 0.0098% (0.03 0.02 0.02) = 0.000% HG13 ILE 19 - HN ILE 56 20.18 +/- 0.58 0.001% * 0.1305% (0.38 0.02 0.02) = 0.000% QB ALA 91 - HZ2 TRP 87 14.25 +/- 0.66 0.009% * 0.0110% (0.03 0.02 0.02) = 0.000% QG2 ILE 56 - HZ2 TRP 87 15.06 +/- 0.55 0.007% * 0.0151% (0.04 0.02 0.02) = 0.000% HG3 LYS+ 99 - HZ2 TRP 87 12.42 +/- 0.69 0.021% * 0.0034% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 38 - HZ2 TRP 87 15.81 +/- 0.74 0.005% * 0.0143% (0.04 0.02 0.02) = 0.000% HG LEU 71 - HZ2 TRP 87 12.84 +/- 0.73 0.018% * 0.0026% (0.01 0.02 0.02) = 0.000% HG LEU 71 - HN ILE 56 22.40 +/- 0.82 0.001% * 0.0609% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 74 - HZ2 TRP 87 13.88 +/- 0.69 0.011% * 0.0030% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 56 31.14 +/- 0.60 0.000% * 0.3288% (0.95 0.02 0.02) = 0.000% HG13 ILE 19 - HZ2 TRP 87 16.12 +/- 0.72 0.004% * 0.0057% (0.02 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 56 25.12 +/- 0.72 0.000% * 0.0774% (0.22 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.02 A, kept. Peak 941 (3.34, 7.87, 121.30 ppm): 12 chemical-shift based assignments, quality = 0.917, support = 5.23, residual support = 50.1: HB3 CYS 53 - HN ARG+ 54 3.63 +/- 0.08 62.982% * 34.7172% (0.94 5.15 31.15) = 70.590% kept HD2 ARG+ 54 - HN ARG+ 54 4.93 +/- 0.40 11.677% * 46.1545% (0.95 6.79 159.82) = 17.399% kept QB PHE 55 - HN ARG+ 54 4.40 +/- 0.08 19.896% * 18.6876% (0.76 3.43 2.62) = 12.003% kept HD3 PRO 93 - HN ARG+ 54 6.92 +/- 0.47 1.442% * 0.1219% (0.85 0.02 0.02) = 0.006% HB2 PHE 59 - HN ASP- 62 5.83 +/- 0.11 3.673% * 0.0134% (0.09 0.02 4.50) = 0.002% HB2 PHE 59 - HN ARG+ 54 11.29 +/- 0.21 0.070% * 0.0715% (0.50 0.02 0.02) = 0.000% HD3 PRO 68 - HN ASP- 62 10.32 +/- 0.62 0.127% * 0.0221% (0.15 0.02 0.02) = 0.000% QB PHE 55 - HN ASP- 62 11.33 +/- 0.14 0.068% * 0.0204% (0.14 0.02 0.02) = 0.000% HB3 CYS 53 - HN ASP- 62 12.53 +/- 0.59 0.039% * 0.0252% (0.18 0.02 0.02) = 0.000% HD3 PRO 93 - HN ASP- 62 14.66 +/- 0.29 0.015% * 0.0228% (0.16 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN ASP- 62 15.76 +/- 0.87 0.010% * 0.0254% (0.18 0.02 0.02) = 0.000% HD3 PRO 68 - HN ARG+ 54 23.66 +/- 0.60 0.001% * 0.1179% (0.82 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 944 (2.03, 7.87, 121.30 ppm): 28 chemical-shift based assignments, quality = 0.263, support = 6.34, residual support = 159.8: O HB2 ARG+ 54 - HN ARG+ 54 3.37 +/- 0.26 99.175% * 91.0098% (0.26 6.34 159.82) = 99.999% kept HB ILE 119 - HN ASP- 62 8.79 +/- 0.26 0.344% * 0.1094% (0.10 0.02 0.02) = 0.000% HB2 GLN 17 - HN ASP- 62 9.93 +/- 0.75 0.184% * 0.1403% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ARG+ 54 13.55 +/- 0.45 0.025% * 0.8267% (0.76 0.02 0.02) = 0.000% HB3 PRO 68 - HN ASP- 62 12.67 +/- 0.81 0.041% * 0.1915% (0.18 0.02 0.02) = 0.000% HB VAL 108 - HN ARG+ 54 15.56 +/- 0.50 0.011% * 0.3522% (0.32 0.02 0.02) = 0.000% HB ILE 119 - HN ARG+ 54 17.19 +/- 0.50 0.006% * 0.5845% (0.54 0.02 0.02) = 0.000% QB GLU- 15 - HN ASP- 62 13.68 +/- 0.51 0.024% * 0.1403% (0.13 0.02 0.02) = 0.000% QB GLU- 114 - HN ARG+ 54 14.82 +/- 0.75 0.014% * 0.2299% (0.21 0.02 0.02) = 0.000% HB2 GLN 17 - HN ARG+ 54 18.96 +/- 1.04 0.004% * 0.7497% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ASP- 62 15.28 +/- 0.43 0.012% * 0.1547% (0.14 0.02 0.02) = 0.000% HG2 PRO 68 - HN ASP- 62 11.95 +/- 0.85 0.060% * 0.0261% (0.02 0.02 0.02) = 0.000% QB GLU- 114 - HN ASP- 62 13.10 +/- 0.51 0.031% * 0.0430% (0.04 0.02 0.02) = 0.000% HB ILE 19 - HN ASP- 62 13.36 +/- 0.27 0.027% * 0.0338% (0.03 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ASP- 62 14.50 +/- 0.18 0.017% * 0.0537% (0.05 0.02 0.02) = 0.000% HG3 GLN 30 - HN ASP- 62 18.20 +/- 0.57 0.004% * 0.1676% (0.15 0.02 0.02) = 0.000% QB GLU- 15 - HN ARG+ 54 23.37 +/- 0.66 0.001% * 0.7497% (0.69 0.02 0.02) = 0.000% HG3 GLN 30 - HN ARG+ 54 24.79 +/- 0.65 0.001% * 0.8956% (0.82 0.02 0.02) = 0.000% HB2 GLN 30 - HN ASP- 62 17.44 +/- 0.40 0.006% * 0.1094% (0.10 0.02 0.02) = 0.000% HB3 PRO 68 - HN ARG+ 54 25.72 +/- 0.91 0.001% * 1.0233% (0.94 0.02 0.02) = 0.000% HB VAL 108 - HN ASP- 62 17.14 +/- 0.37 0.006% * 0.0659% (0.06 0.02 0.02) = 0.000% HB2 GLN 30 - HN ARG+ 54 24.68 +/- 0.53 0.001% * 0.5845% (0.54 0.02 0.02) = 0.000% HB ILE 19 - HN ARG+ 54 20.39 +/- 0.38 0.002% * 0.1808% (0.17 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ARG+ 54 28.33 +/- 0.53 0.000% * 0.5432% (0.50 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ASP- 62 23.25 +/- 0.80 0.001% * 0.1250% (0.11 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ARG+ 54 32.08 +/- 0.64 0.000% * 0.6679% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HN ARG+ 54 25.22 +/- 0.85 0.001% * 0.1397% (0.13 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ASP- 62 25.83 +/- 0.43 0.001% * 0.1016% (0.09 0.02 0.02) = 0.000% Distance limit 3.28 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 = 0.938, support = 6.5, residual support = 159.8: HG2 ARG+ 54 - HN ARG+ 54 2.95 +/- 0.09 95.830% * 96.9573% (0.94 6.50 159.82) = 99.995% kept HB3 PRO 52 - HN ARG+ 54 5.31 +/- 0.02 2.880% * 0.0929% (0.29 0.02 0.02) = 0.003% HB ILE 56 - HN ARG+ 54 6.21 +/- 0.17 1.149% * 0.1465% (0.46 0.02 0.02) = 0.002% HB ILE 56 - HN ASP- 62 10.42 +/- 0.10 0.051% * 0.0274% (0.09 0.02 0.02) = 0.000% HB3 GLN 90 - HN ARG+ 54 16.82 +/- 0.58 0.003% * 0.2904% (0.91 0.02 0.02) = 0.000% HG3 PRO 68 - HN ASP- 62 12.95 +/- 0.62 0.015% * 0.0543% (0.17 0.02 0.02) = 0.000% QB LYS+ 106 - HN ARG+ 54 17.49 +/- 0.40 0.002% * 0.2698% (0.85 0.02 0.02) = 0.000% HG LEU 123 - HN ASP- 62 11.21 +/- 0.61 0.034% * 0.0174% (0.05 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ASP- 62 13.72 +/- 0.30 0.010% * 0.0562% (0.18 0.02 0.02) = 0.000% QB LYS+ 81 - HN ARG+ 54 18.21 +/- 0.63 0.002% * 0.2778% (0.87 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ASP- 62 14.82 +/- 0.28 0.006% * 0.0558% (0.18 0.02 0.02) = 0.000% QB LYS+ 106 - HN ASP- 62 14.98 +/- 0.36 0.006% * 0.0505% (0.16 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ARG+ 54 20.73 +/- 0.37 0.001% * 0.3002% (0.94 0.02 0.02) = 0.000% QB LYS+ 33 - HN ASP- 62 18.39 +/- 0.56 0.002% * 0.0558% (0.18 0.02 0.02) = 0.000% HB3 PRO 52 - HN ASP- 62 15.91 +/- 0.43 0.004% * 0.0174% (0.05 0.02 0.02) = 0.000% HB ILE 103 - HN ARG+ 54 25.44 +/- 0.46 0.000% * 0.2949% (0.93 0.02 0.02) = 0.000% QB LYS+ 33 - HN ARG+ 54 25.99 +/- 0.46 0.000% * 0.2982% (0.94 0.02 0.02) = 0.000% HG3 PRO 68 - HN ARG+ 54 26.18 +/- 0.68 0.000% * 0.2904% (0.91 0.02 0.02) = 0.000% HG LEU 123 - HN ARG+ 54 22.04 +/- 0.73 0.001% * 0.0929% (0.29 0.02 0.02) = 0.000% HB ILE 103 - HN ASP- 62 20.55 +/- 0.38 0.001% * 0.0552% (0.17 0.02 0.02) = 0.000% HB3 GLN 90 - HN ASP- 62 22.05 +/- 0.58 0.001% * 0.0543% (0.17 0.02 0.02) = 0.000% QB LYS+ 81 - HN ASP- 62 21.98 +/- 0.28 0.001% * 0.0520% (0.16 0.02 0.02) = 0.000% HB3 GLN 30 - HN ASP- 62 17.93 +/- 0.40 0.002% * 0.0111% (0.04 0.02 0.02) = 0.000% HB3 GLN 30 - HN ARG+ 54 24.34 +/- 0.53 0.000% * 0.0595% (0.19 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ASP- 62 22.17 +/- 0.48 0.001% * 0.0192% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN ARG+ 54 32.75 +/- 0.42 0.000% * 0.1026% (0.32 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 946 (1.42, 7.87, 121.30 ppm): 24 chemical-shift based assignments, quality = 0.163, support = 2.79, residual support = 8.3: QB ALA 61 - HN ASP- 62 2.71 +/- 0.09 96.950% * 72.1179% (0.16 2.79 8.31) = 99.938% kept QB ALA 110 - HN ARG+ 54 5.75 +/- 0.39 1.214% * 2.9948% (0.95 0.02 0.02) = 0.052% QG LYS+ 66 - HN ASP- 62 5.60 +/- 0.82 1.687% * 0.3399% (0.11 0.02 0.02) = 0.008% QB ALA 61 - HN ARG+ 54 10.16 +/- 0.22 0.036% * 2.7645% (0.87 0.02 0.02) = 0.001% HB3 LEU 67 - HN ASP- 62 9.81 +/- 0.31 0.045% * 0.4487% (0.14 0.02 0.02) = 0.000% QB ALA 110 - HN ASP- 62 10.58 +/- 0.46 0.029% * 0.5604% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ARG+ 54 15.04 +/- 0.48 0.003% * 1.4577% (0.46 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ASP- 62 12.20 +/- 0.34 0.012% * 0.2728% (0.09 0.02 0.02) = 0.000% QG LYS+ 66 - HN ARG+ 54 17.26 +/- 0.80 0.002% * 1.8164% (0.57 0.02 0.02) = 0.000% HG12 ILE 19 - HN ASP- 62 14.24 +/- 0.67 0.005% * 0.5554% (0.18 0.02 0.02) = 0.000% HG LEU 80 - HN ARG+ 54 20.18 +/- 1.00 0.001% * 2.9882% (0.94 0.02 0.02) = 0.000% HB2 LEU 80 - HN ARG+ 54 19.81 +/- 1.53 0.001% * 2.0572% (0.65 0.02 0.02) = 0.000% HG LEU 73 - HN ASP- 62 13.63 +/- 0.24 0.006% * 0.2304% (0.07 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ASP- 62 15.19 +/- 0.87 0.003% * 0.2948% (0.09 0.02 0.02) = 0.000% HG12 ILE 19 - HN ARG+ 54 22.13 +/- 0.58 0.000% * 2.9683% (0.94 0.02 0.02) = 0.000% HB3 LEU 67 - HN ARG+ 54 22.28 +/- 0.38 0.000% * 2.3980% (0.76 0.02 0.02) = 0.000% HG LEU 73 - HN ARG+ 54 20.61 +/- 0.34 0.001% * 1.2312% (0.39 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ARG+ 54 23.37 +/- 1.13 0.000% * 1.5756% (0.50 0.02 0.02) = 0.000% HG LEU 80 - HN ASP- 62 20.07 +/- 1.37 0.001% * 0.5591% (0.18 0.02 0.02) = 0.000% QB LEU 98 - HN ASP- 62 16.02 +/- 0.29 0.002% * 0.1397% (0.04 0.02 0.02) = 0.000% QB LEU 98 - HN ARG+ 54 21.96 +/- 0.21 0.000% * 0.7468% (0.24 0.02 0.02) = 0.000% HB2 LEU 80 - HN ASP- 62 20.52 +/- 1.65 0.001% * 0.3849% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ARG+ 54 30.65 +/- 1.16 0.000% * 0.9243% (0.29 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ASP- 62 23.68 +/- 1.22 0.000% * 0.1730% (0.05 0.02 0.02) = 0.000% Distance limit 4.16 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 = 0.38, support = 3.61, residual support = 14.4: HD2 PRO 52 - HN GLY 51 2.29 +/- 0.12 75.051% * 45.5119% (0.34 3.84 16.20) = 73.333% kept O HA2 GLY 51 - HN GLY 51 2.77 +/- 0.04 24.819% * 50.0445% (0.49 2.96 9.56) = 26.665% kept QB SER 48 - HN GLY 51 6.67 +/- 0.24 0.127% * 0.5307% (0.76 0.02 0.02) = 0.001% HB THR 94 - HN GLY 51 12.94 +/- 0.22 0.002% * 0.4492% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN GLY 51 17.06 +/- 0.53 0.000% * 0.6702% (0.97 0.02 0.02) = 0.000% HA LYS+ 65 - HN GLY 51 22.70 +/- 0.56 0.000% * 0.6410% (0.92 0.02 0.02) = 0.000% HA ALA 88 - HN GLY 51 18.53 +/- 0.52 0.000% * 0.1216% (0.18 0.02 0.02) = 0.000% HA ALA 120 - HN GLY 51 25.62 +/- 0.30 0.000% * 0.6569% (0.95 0.02 0.02) = 0.000% QB SER 117 - HN GLY 51 20.55 +/- 0.41 0.000% * 0.1732% (0.25 0.02 0.02) = 0.000% HA2 GLY 16 - HN GLY 51 25.91 +/- 0.82 0.000% * 0.6702% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLY 51 26.96 +/- 0.22 0.000% * 0.3932% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN GLY 51 30.79 +/- 0.57 0.000% * 0.1374% (0.20 0.02 0.02) = 0.000% Distance limit 4.10 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 = 1.13, residual support = 6.72: O QB CYS 50 - HN CYS 50 2.85 +/- 0.06 99.601% * 95.0510% (0.69 1.13 6.73) = 99.992% kept HB3 ASP- 78 - HN CYS 50 7.57 +/- 0.45 0.310% * 2.0420% (0.84 0.02 0.02) = 0.007% QE LYS+ 74 - HN CYS 50 9.66 +/- 1.11 0.089% * 1.7752% (0.73 0.02 0.02) = 0.002% HB3 HIS 122 - HN CYS 50 24.32 +/- 0.43 0.000% * 0.3772% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYS 50 29.34 +/- 0.44 0.000% * 0.7546% (0.31 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 949 (0.39, 6.60, 121.96 ppm): 4 chemical-shift based assignments, quality = 0.566, support = 1.41, residual support = 3.69: QB ALA 47 - HN CYS 50 2.06 +/- 0.05 99.998% * 96.7246% (0.57 1.41 3.69) = 100.000% kept QB ALA 64 - HN CYS 50 15.34 +/- 0.39 0.001% * 1.7623% (0.73 0.02 0.02) = 0.000% QG1 VAL 42 - HN CYS 50 14.65 +/- 0.21 0.001% * 1.0881% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN CYS 50 15.74 +/- 1.24 0.001% * 0.4250% (0.18 0.02 0.02) = 0.000% Distance limit 4.24 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 = 3.92, residual support = 14.6: QB SER 48 - HN TRP 49 2.95 +/- 0.38 73.100% * 64.3328% (0.45 3.93 14.65) = 86.195% kept O HA SER 48 - HN TRP 49 3.60 +/- 0.03 24.009% * 31.3229% (0.22 3.86 14.65) = 13.784% kept HD2 PRO 52 - HN TRP 49 5.49 +/- 0.35 2.268% * 0.4718% (0.65 0.02 3.50) = 0.020% HA2 GLY 51 - HN TRP 49 6.66 +/- 0.14 0.605% * 0.1624% (0.22 0.02 0.02) = 0.002% QB SER 85 - HN TRP 49 14.93 +/- 0.57 0.005% * 0.7039% (0.97 0.02 0.02) = 0.000% HB THR 94 - HN TRP 49 13.10 +/- 0.24 0.010% * 0.2488% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN TRP 49 17.39 +/- 0.59 0.002% * 0.2998% (0.41 0.02 0.02) = 0.000% HA LYS+ 65 - HN TRP 49 23.74 +/- 0.66 0.000% * 0.7229% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN TRP 49 26.20 +/- 0.81 0.000% * 0.7039% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN TRP 49 27.94 +/- 0.29 0.000% * 0.5010% (0.69 0.02 0.02) = 0.000% HA GLN 32 - HN TRP 49 29.20 +/- 0.60 0.000% * 0.3270% (0.45 0.02 0.02) = 0.000% HA LYS+ 121 - HN TRP 49 28.85 +/- 0.27 0.000% * 0.2028% (0.28 0.02 0.02) = 0.000% Distance limit 3.88 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 = 4.02, residual support = 70.5: O HB3 TRP 49 - HN TRP 49 2.60 +/- 0.26 99.998% * 99.4834% (0.80 4.02 70.53) = 100.000% kept HB3 PHE 59 - HN TRP 49 16.50 +/- 0.27 0.002% * 0.5166% (0.84 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.416, support = 2.61, residual support = 9.77: O QB SER 48 - HN SER 48 2.27 +/- 0.13 74.964% * 62.5678% (0.45 2.61 9.77) = 85.846% kept O HA SER 48 - HN SER 48 2.73 +/- 0.02 24.886% * 31.0702% (0.22 2.61 9.77) = 14.152% kept HD2 PRO 52 - HN SER 48 7.01 +/- 0.45 0.123% * 0.6910% (0.65 0.02 0.02) = 0.002% HA2 GLY 51 - HN SER 48 8.99 +/- 0.19 0.021% * 0.2378% (0.22 0.02 0.02) = 0.000% QB SER 85 - HN SER 48 13.04 +/- 0.59 0.002% * 1.0308% (0.97 0.02 0.02) = 0.000% HB THR 94 - HN SER 48 11.89 +/- 0.32 0.004% * 0.3643% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN SER 48 15.74 +/- 0.62 0.001% * 0.4391% (0.41 0.02 0.02) = 0.000% HA LYS+ 65 - HN SER 48 22.95 +/- 0.64 0.000% * 1.0586% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HN SER 48 24.97 +/- 0.74 0.000% * 1.0308% (0.97 0.02 0.02) = 0.000% HA ALA 120 - HN SER 48 27.60 +/- 0.32 0.000% * 0.7337% (0.69 0.02 0.02) = 0.000% HA GLN 32 - HN SER 48 26.75 +/- 0.56 0.000% * 0.4789% (0.45 0.02 0.02) = 0.000% HA LYS+ 121 - HN SER 48 28.19 +/- 0.32 0.000% * 0.2970% (0.28 0.02 0.02) = 0.000% Distance limit 3.13 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 = 6.3: QB ALA 47 - HN SER 48 2.78 +/- 0.03 99.992% * 99.1196% (0.90 4.08 6.30) = 100.000% kept QG1 VAL 42 - HN SER 48 14.96 +/- 0.26 0.004% * 0.4340% (0.80 0.02 0.02) = 0.000% QB ALA 64 - HN SER 48 16.00 +/- 0.42 0.003% * 0.2034% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN SER 48 18.58 +/- 1.34 0.001% * 0.2430% (0.45 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.826, support = 0.02, residual support = 0.02: HB2 PHE 60 - HN ALA 47 10.37 +/- 0.35 85.520% * 52.2208% (0.84 0.02 0.02) = 86.586% kept HB2 TRP 87 - HN ALA 47 14.01 +/- 0.41 14.480% * 47.7792% (0.76 0.02 0.02) = 13.414% kept Distance limit 4.20 A violated in 20 structures by 5.90 A, eliminated. Peak unassigned. Peak 958 (2.79, 7.01, 120.97 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 1.59, residual support = 3.69: QB CYS 50 - HN ALA 47 3.37 +/- 0.23 95.564% * 97.0545% (0.97 1.60 3.69) = 99.949% kept QE LYS+ 74 - HN ALA 47 6.83 +/- 1.29 3.272% * 1.2357% (0.98 0.02 0.02) = 0.044% HB3 ASP- 78 - HN ALA 47 7.20 +/- 0.46 1.150% * 0.6136% (0.49 0.02 0.02) = 0.008% HB2 PHE 72 - HN ALA 47 15.20 +/- 0.83 0.014% * 0.2807% (0.22 0.02 0.02) = 0.000% HB3 ASN 69 - HN ALA 47 26.15 +/- 0.46 0.000% * 0.8155% (0.65 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 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 2.86 +/- 0.32 99.916% * 97.5682% (0.97 3.20 12.67) = 100.000% kept QG2 VAL 18 - HN ALA 47 10.53 +/- 0.69 0.054% * 0.5662% (0.90 0.02 0.02) = 0.000% QG1 VAL 43 - HN ALA 47 12.15 +/- 0.19 0.021% * 0.4337% (0.69 0.02 0.02) = 0.000% QD1 ILE 19 - HN ALA 47 14.66 +/- 0.53 0.007% * 0.5972% (0.95 0.02 0.02) = 0.000% QG1 VAL 41 - HN ALA 47 17.35 +/- 0.35 0.002% * 0.3073% (0.49 0.02 0.02) = 0.000% QD2 LEU 104 - HN ALA 47 20.19 +/- 0.44 0.001% * 0.5274% (0.84 0.02 0.02) = 0.000% Distance limit 4.04 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 = 10.3: O QB ALA 47 - HN ALA 47 2.50 +/- 0.10 99.983% * 98.0236% (0.57 2.36 10.27) = 100.000% kept QG1 VAL 42 - HN ALA 47 11.88 +/- 0.24 0.009% * 0.6565% (0.45 0.02 0.02) = 0.000% QB ALA 64 - HN ALA 47 12.89 +/- 0.41 0.005% * 1.0634% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN ALA 47 14.55 +/- 1.31 0.003% * 0.2565% (0.18 0.02 0.02) = 0.000% Distance limit 3.79 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 2.91 +/- 0.18 99.891% * 96.2187% (0.25 3.25 34.52) = 99.999% kept HB2 HIS 22 - HN THR 46 9.62 +/- 1.22 0.104% * 0.8101% (0.34 0.02 0.02) = 0.001% HA LYS+ 112 - HN THR 46 15.74 +/- 0.32 0.004% * 1.8151% (0.76 0.02 0.02) = 0.000% HB2 HIS 122 - HN THR 46 20.06 +/- 0.58 0.001% * 1.1561% (0.49 0.02 0.02) = 0.000% Distance limit 4.22 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 = 0.607, support = 3.71, residual support = 12.2: QG2 THR 77 - HN THR 46 3.12 +/- 0.15 98.843% * 95.7789% (0.61 3.71 12.24) = 99.997% kept HB3 LEU 80 - HN THR 46 8.18 +/- 1.19 0.443% * 0.3496% (0.41 0.02 0.02) = 0.002% HB3 ASP- 44 - HN THR 46 7.26 +/- 0.09 0.638% * 0.1893% (0.22 0.02 0.02) = 0.001% QB ALA 88 - HN THR 46 11.32 +/- 0.31 0.046% * 0.8045% (0.95 0.02 0.02) = 0.000% HB2 LEU 63 - HN THR 46 13.40 +/- 0.35 0.017% * 0.2625% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN THR 46 15.44 +/- 1.00 0.008% * 0.5502% (0.65 0.02 0.02) = 0.000% HB2 LEU 31 - HN THR 46 16.89 +/- 0.51 0.004% * 0.4815% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 46 21.28 +/- 0.53 0.001% * 0.7627% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 46 25.29 +/- 0.49 0.000% * 0.8207% (0.97 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.918, support = 0.02, residual support = 0.02: QG2 VAL 108 - HN THR 46 12.06 +/- 1.13 56.421% * 32.0586% (0.99 0.02 0.02) = 64.127% kept QD1 ILE 119 - HN THR 46 13.47 +/- 0.22 28.844% * 25.8997% (0.80 0.02 0.02) = 26.486% kept HB2 LEU 104 - HN THR 46 17.88 +/- 0.24 5.330% * 32.0586% (0.99 0.02 0.02) = 6.058% kept HG3 LYS+ 112 - HN THR 46 16.51 +/- 0.99 9.405% * 9.9831% (0.31 0.02 0.02) = 3.329% kept Distance limit 4.64 A violated in 20 structures by 6.25 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 +/- 0.22 99.871% * 97.4006% (0.97 3.39 34.52) = 99.999% kept QG1 VAL 43 - HN THR 46 8.70 +/- 0.23 0.048% * 0.5638% (0.95 0.02 0.02) = 0.000% QG2 VAL 18 - HN THR 46 9.00 +/- 0.73 0.041% * 0.5947% (1.00 0.02 0.02) = 0.000% QD1 ILE 19 - HN THR 46 12.09 +/- 0.45 0.007% * 0.4094% (0.69 0.02 0.02) = 0.000% QD2 LEU 73 - HN THR 46 9.84 +/- 0.81 0.028% * 0.0920% (0.15 0.02 0.02) = 0.000% QG1 VAL 41 - HN THR 46 13.94 +/- 0.36 0.003% * 0.4773% (0.80 0.02 0.02) = 0.000% HG LEU 31 - HN THR 46 14.87 +/- 0.59 0.002% * 0.1486% (0.25 0.02 0.02) = 0.000% QD2 LEU 104 - HN THR 46 17.27 +/- 0.49 0.001% * 0.3136% (0.53 0.02 0.02) = 0.000% Distance limit 3.18 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 = 1.96: QG1 VAL 75 - HN THR 46 3.82 +/- 0.26 99.852% * 99.0129% (0.92 1.66 1.96) = 99.999% kept QD1 LEU 115 - HN THR 46 11.47 +/- 0.63 0.148% * 0.9871% (0.76 0.02 0.02) = 0.001% Distance limit 4.48 A violated in 0 structures by 0.00 A, kept. Peak 966 (3.96, 8.74, 125.75 ppm): 12 chemical-shift based assignments, quality = 0.647, support = 3.3, residual support = 27.2: HB THR 94 - HN PHE 45 4.02 +/- 0.20 99.069% * 94.1909% (0.65 3.30 27.17) = 99.995% kept QB SER 85 - HN PHE 45 11.76 +/- 0.28 0.164% * 0.8520% (0.97 0.02 0.02) = 0.001% QB SER 48 - HN PHE 45 11.79 +/- 0.15 0.159% * 0.6747% (0.76 0.02 0.02) = 0.001% HD2 PRO 52 - HN PHE 45 11.06 +/- 0.50 0.247% * 0.3012% (0.34 0.02 0.02) = 0.001% HA ALA 88 - HN PHE 45 11.31 +/- 0.35 0.209% * 0.1546% (0.18 0.02 0.02) = 0.000% HA2 GLY 51 - HN PHE 45 14.50 +/- 0.19 0.046% * 0.4297% (0.49 0.02 0.02) = 0.000% HA LYS+ 65 - HN PHE 45 16.33 +/- 0.30 0.023% * 0.8150% (0.92 0.02 0.02) = 0.000% HA ALA 120 - HN PHE 45 18.41 +/- 0.23 0.011% * 0.8352% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - HN PHE 45 18.49 +/- 0.47 0.011% * 0.8520% (0.97 0.02 0.02) = 0.000% QB SER 117 - HN PHE 45 14.82 +/- 0.39 0.041% * 0.2201% (0.25 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 45 18.03 +/- 0.30 0.012% * 0.4998% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN PHE 45 19.16 +/- 0.47 0.009% * 0.1747% (0.20 0.02 0.02) = 0.000% Distance limit 4.63 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 = 3.66, residual support = 77.2: O HB2 PHE 45 - HN PHE 45 2.19 +/- 0.03 99.982% * 99.2186% (0.99 3.66 77.22) = 100.000% kept HB2 CYS 21 - HN PHE 45 9.51 +/- 0.33 0.015% * 0.2452% (0.45 0.02 0.02) = 0.000% QE LYS+ 111 - HN PHE 45 12.93 +/- 0.74 0.002% * 0.5362% (0.98 0.02 0.02) = 0.000% Distance limit 3.45 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 = 3.99, residual support = 77.2: O HB3 PHE 45 - HN PHE 45 3.46 +/- 0.02 99.214% * 98.0639% (0.87 3.99 77.22) = 99.998% kept HB VAL 107 - HN PHE 45 8.05 +/- 0.58 0.675% * 0.2542% (0.45 0.02 0.02) = 0.002% QE LYS+ 112 - HN PHE 45 12.18 +/- 0.89 0.056% * 0.4918% (0.87 0.02 0.02) = 0.000% HB3 ASP- 86 - HN PHE 45 13.44 +/- 0.40 0.029% * 0.4540% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HN PHE 45 14.13 +/- 0.28 0.021% * 0.2128% (0.38 0.02 0.02) = 0.000% HG2 GLU- 29 - HN PHE 45 19.28 +/- 0.36 0.003% * 0.5234% (0.92 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.458, support = 3.38, residual support = 12.4: HB3 ASP- 44 - HN PHE 45 4.37 +/- 0.15 56.351% * 64.8398% (0.49 3.53 12.77) = 83.992% kept QG2 THR 77 - HN PHE 45 5.10 +/- 0.17 23.024% * 30.1092% (0.31 2.59 10.62) = 15.936% kept HB3 PRO 93 - HN PHE 45 5.59 +/- 0.38 13.923% * 0.1164% (0.15 0.02 0.02) = 0.037% QB ALA 84 - HN PHE 45 6.62 +/- 0.20 4.774% * 0.1322% (0.18 0.02 0.26) = 0.015% QB ALA 88 - HN PHE 45 9.28 +/- 0.31 0.634% * 0.5184% (0.69 0.02 0.02) = 0.008% HB3 LEU 80 - HN PHE 45 9.94 +/- 1.20 0.515% * 0.5480% (0.73 0.02 0.02) = 0.006% HB2 LEU 63 - HN PHE 45 10.58 +/- 0.29 0.285% * 0.4577% (0.61 0.02 0.02) = 0.003% HG2 LYS+ 111 - HN PHE 45 12.61 +/- 0.86 0.106% * 0.6967% (0.92 0.02 0.02) = 0.002% HG LEU 98 - HN PHE 45 10.33 +/- 0.40 0.335% * 0.1882% (0.25 0.02 0.02) = 0.001% HB2 LEU 31 - HN PHE 45 15.33 +/- 0.48 0.031% * 0.6546% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 45 17.65 +/- 0.48 0.013% * 0.7530% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 45 22.38 +/- 0.47 0.003% * 0.7283% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 45 20.33 +/- 0.65 0.006% * 0.2574% (0.34 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.01 A, kept. Peak 970 (0.08, 8.74, 125.75 ppm): 3 chemical-shift based assignments, quality = 0.8, support = 1.13, residual support = 12.3: QD1 ILE 89 - HN PHE 45 4.01 +/- 0.27 97.867% * 96.1558% (0.80 1.13 12.34) = 99.954% kept QG2 VAL 83 - HN PHE 45 7.98 +/- 0.36 1.741% * 2.0755% (0.98 0.02 0.49) = 0.038% QD2 LEU 31 - HN PHE 45 10.15 +/- 0.40 0.392% * 1.7686% (0.84 0.02 0.02) = 0.007% Distance limit 4.34 A violated in 0 structures by 0.00 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 3.16 +/- 0.11 99.932% * 98.4422% (1.00 4.10 12.49) = 100.000% kept HB VAL 107 - HN THR 46 12.30 +/- 0.50 0.030% * 0.3852% (0.80 0.02 0.02) = 0.000% QE LYS+ 112 - HN THR 46 13.88 +/- 0.94 0.016% * 0.4800% (1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HN THR 46 14.58 +/- 0.37 0.011% * 0.2157% (0.45 0.02 0.02) = 0.000% HG2 GLU- 29 - HN THR 46 19.12 +/- 0.55 0.002% * 0.2918% (0.61 0.02 0.02) = 0.000% HB3 ASP- 62 - HN THR 46 16.01 +/- 0.27 0.006% * 0.0651% (0.14 0.02 0.02) = 0.000% QG GLN 32 - HN THR 46 18.74 +/- 1.16 0.003% * 0.1200% (0.25 0.02 0.02) = 0.000% Distance limit 4.23 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 = 8.13: HN CYS 50 - HN CYS 53 4.93 +/- 0.09 99.973% * 97.1186% (0.87 0.75 8.13) = 99.999% kept T HN VAL 83 - HN CYS 53 19.47 +/- 0.52 0.027% * 2.8814% (0.97 0.02 0.02) = 0.001% Distance limit 4.76 A violated in 0 structures by 0.18 A, kept. Peak 974 (4.53, 8.09, 110.83 ppm): 2 chemical-shift based assignments, quality = 0.607, support = 7.09, residual support = 49.4: O HA PRO 52 - HN CYS 53 3.44 +/- 0.01 99.921% * 99.5381% (0.61 7.09 49.35) = 100.000% kept HA LYS+ 111 - HN CYS 53 11.32 +/- 0.25 0.079% * 0.4619% (1.00 0.02 0.02) = 0.000% Distance limit 4.58 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 = 4.93, residual support = 41.7: O HA CYS 53 - HN CYS 53 2.70 +/- 0.01 99.997% * 98.8080% (0.90 4.93 41.71) = 100.000% kept HA ILE 19 - HN CYS 53 18.03 +/- 0.50 0.001% * 0.2893% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HN CYS 53 17.21 +/- 0.40 0.001% * 0.1838% (0.41 0.02 0.02) = 0.000% HA THR 26 - HN CYS 53 24.27 +/- 0.55 0.000% * 0.3417% (0.76 0.02 0.02) = 0.000% HA GLU- 25 - HN CYS 53 25.52 +/- 0.45 0.000% * 0.1838% (0.41 0.02 0.02) = 0.000% HA1 GLY 101 - HN CYS 53 27.39 +/- 1.74 0.000% * 0.1243% (0.28 0.02 0.02) = 0.000% HA ALA 34 - HN CYS 53 26.77 +/- 0.32 0.000% * 0.0690% (0.15 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.349, support = 6.97, residual support = 46.6: HD2 PRO 52 - HN CYS 53 2.56 +/- 0.55 92.009% * 57.6284% (0.34 7.18 49.35) = 94.474% kept HA2 GLY 51 - HN CYS 53 4.25 +/- 0.04 7.879% * 39.3586% (0.49 3.43 0.19) = 5.525% kept QB SER 48 - HN CYS 53 9.05 +/- 0.16 0.084% * 0.3599% (0.76 0.02 0.02) = 0.001% HB THR 94 - HN CYS 53 11.23 +/- 0.32 0.022% * 0.3046% (0.65 0.02 0.02) = 0.000% QB SER 85 - HN CYS 53 17.56 +/- 0.52 0.002% * 0.4544% (0.97 0.02 0.02) = 0.000% HA LYS+ 65 - HN CYS 53 19.49 +/- 0.45 0.001% * 0.4347% (0.92 0.02 0.02) = 0.000% HA ALA 120 - HN CYS 53 21.81 +/- 0.29 0.000% * 0.4454% (0.95 0.02 0.02) = 0.000% QB SER 117 - HN CYS 53 17.48 +/- 0.34 0.001% * 0.1174% (0.25 0.02 0.02) = 0.000% HA2 GLY 16 - HN CYS 53 23.12 +/- 0.78 0.000% * 0.4544% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN CYS 53 18.23 +/- 0.53 0.001% * 0.0825% (0.18 0.02 0.02) = 0.000% HA LYS+ 121 - HN CYS 53 23.36 +/- 0.19 0.000% * 0.2666% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HN CYS 53 29.21 +/- 0.52 0.000% * 0.0932% (0.20 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.861, support = 5.34, residual support = 43.9: O HB2 CYS 53 - HN CYS 53 3.02 +/- 0.40 63.036% * 58.6416% (0.98 5.04 41.71) = 71.143% kept HD3 PRO 52 - HN CYS 53 3.38 +/- 0.55 36.756% * 40.7920% (0.57 6.07 49.35) = 28.856% kept HD2 PRO 58 - HN CYS 53 8.04 +/- 0.24 0.207% * 0.1535% (0.65 0.02 0.02) = 0.001% HA VAL 83 - HN CYS 53 20.70 +/- 0.51 0.001% * 0.1344% (0.57 0.02 0.02) = 0.000% HA GLN 30 - HN CYS 53 25.04 +/- 0.55 0.000% * 0.1535% (0.65 0.02 0.02) = 0.000% HA GLU- 100 - HN CYS 53 28.93 +/- 0.35 0.000% * 0.1249% (0.53 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.965, support = 5.21, residual support = 41.7: O HB3 CYS 53 - HN CYS 53 2.26 +/- 0.46 95.941% * 98.1874% (0.97 5.21 41.71) = 99.983% kept HD3 PRO 93 - HN CYS 53 4.74 +/- 0.46 3.053% * 0.3897% (1.00 0.02 0.02) = 0.013% QB PHE 55 - HN CYS 53 5.50 +/- 0.14 0.850% * 0.3769% (0.97 0.02 0.02) = 0.003% HD2 ARG+ 54 - HN CYS 53 7.56 +/- 0.52 0.145% * 0.3605% (0.92 0.02 31.15) = 0.001% HB2 PHE 59 - HN CYS 53 11.38 +/- 0.31 0.011% * 0.2985% (0.76 0.02 0.02) = 0.000% HD3 PRO 68 - HN CYS 53 23.44 +/- 0.63 0.000% * 0.3871% (0.99 0.02 0.02) = 0.000% Distance limit 3.81 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 = 8.13: QB CYS 50 - HN CYS 53 3.62 +/- 0.15 99.451% * 98.0457% (0.69 2.96 8.13) = 99.996% kept QE LYS+ 74 - HN CYS 53 9.35 +/- 0.89 0.461% * 0.7010% (0.73 0.02 0.02) = 0.003% HB3 ASP- 78 - HN CYS 53 11.94 +/- 0.48 0.085% * 0.8063% (0.84 0.02 0.02) = 0.001% HB3 HIS 122 - HN CYS 53 21.19 +/- 0.36 0.003% * 0.1490% (0.15 0.02 0.02) = 0.000% HB3 ASN 69 - HN CYS 53 27.53 +/- 0.50 0.001% * 0.2980% (0.31 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 980 (2.30, 8.09, 110.83 ppm): 11 chemical-shift based assignments, quality = 0.249, support = 7.17, residual support = 49.3: HG2 PRO 52 - HN CYS 53 4.27 +/- 0.02 92.055% * 94.9622% (0.25 7.18 49.35) = 99.929% kept HG2 MET 92 - HN CYS 53 6.77 +/- 0.84 7.349% * 0.8112% (0.76 0.02 0.02) = 0.068% QG GLU- 114 - HN CYS 53 12.84 +/- 0.58 0.129% * 0.7291% (0.69 0.02 0.02) = 0.001% HB2 ASP- 44 - HN CYS 53 11.50 +/- 0.28 0.244% * 0.2647% (0.25 0.02 0.02) = 0.001% HB2 GLU- 79 - HN CYS 53 14.79 +/- 0.78 0.057% * 0.6438% (0.61 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 53 12.83 +/- 0.52 0.129% * 0.1437% (0.14 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 53 16.73 +/- 0.76 0.026% * 0.1859% (0.18 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 53 22.52 +/- 0.80 0.004% * 0.3621% (0.34 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 53 22.16 +/- 1.65 0.005% * 0.2363% (0.22 0.02 0.02) = 0.000% QB MET 11 - HN CYS 53 30.69 +/- 1.87 0.001% * 0.8499% (0.80 0.02 0.02) = 0.000% HG3 GLU- 36 - HN CYS 53 33.10 +/- 0.76 0.000% * 0.8112% (0.76 0.02 0.02) = 0.000% Distance limit 4.88 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 = 7.15, residual support = 49.4: HG3 PRO 52 - HN CYS 53 3.13 +/- 0.03 93.836% * 98.8780% (0.98 7.15 49.35) = 99.994% kept HB2 PRO 93 - HN CYS 53 5.28 +/- 0.18 4.161% * 0.1160% (0.41 0.02 0.02) = 0.005% HB2 ARG+ 54 - HN CYS 53 6.08 +/- 0.29 1.924% * 0.0494% (0.18 0.02 31.15) = 0.001% HG2 PRO 58 - HN CYS 53 10.49 +/- 0.21 0.067% * 0.2765% (0.98 0.02 0.02) = 0.000% HB VAL 108 - HN CYS 53 14.38 +/- 0.49 0.010% * 0.0382% (0.14 0.02 0.02) = 0.000% HB2 GLU- 14 - HN CYS 53 24.76 +/- 1.80 0.000% * 0.2815% (1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HN CYS 53 25.56 +/- 1.21 0.000% * 0.0784% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - HN CYS 53 34.44 +/- 2.56 0.000% * 0.2821% (1.00 0.02 0.02) = 0.000% Distance limit 4.38 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 = 0.696, support = 6.54, residual support = 45.8: O HB3 PRO 52 - HN CYS 53 4.36 +/- 0.01 66.962% * 55.7775% (0.65 7.18 49.35) = 80.376% kept HG2 ARG+ 54 - HN CYS 53 5.28 +/- 0.15 21.403% * 42.5812% (0.90 3.95 31.15) = 19.612% kept HB ILE 56 - HN CYS 53 5.87 +/- 0.21 11.494% * 0.0476% (0.20 0.02 0.02) = 0.012% HB3 GLN 90 - HN CYS 53 14.22 +/- 0.59 0.057% * 0.1651% (0.69 0.02 0.02) = 0.000% QB LYS+ 81 - HN CYS 53 15.75 +/- 0.61 0.031% * 0.1458% (0.61 0.02 0.02) = 0.000% QB LYS+ 106 - HN CYS 53 16.03 +/- 0.40 0.027% * 0.1361% (0.57 0.02 0.02) = 0.000% HB3 ASP- 105 - HN CYS 53 19.62 +/- 0.34 0.008% * 0.2085% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN CYS 53 23.64 +/- 0.44 0.003% * 0.2218% (0.92 0.02 0.02) = 0.000% HG LEU 123 - HN CYS 53 22.42 +/- 0.67 0.004% * 0.1555% (0.65 0.02 0.02) = 0.000% QB LYS+ 33 - HN CYS 53 24.44 +/- 0.45 0.002% * 0.1837% (0.76 0.02 0.02) = 0.000% HG3 PRO 68 - HN CYS 53 25.90 +/- 0.70 0.002% * 0.2273% (0.95 0.02 0.02) = 0.000% HG12 ILE 103 - HN CYS 53 22.37 +/- 0.47 0.004% * 0.0902% (0.38 0.02 0.02) = 0.000% HB VAL 41 - HN CYS 53 21.97 +/- 0.34 0.004% * 0.0599% (0.25 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 983 (8.05, 7.85, 118.81 ppm): 8 chemical-shift based assignments, quality = 0.777, support = 5.82, residual support = 44.7: T HN GLN 32 - HN LEU 31 2.78 +/- 0.09 96.033% * 98.9857% (0.78 5.82 44.68) = 99.997% kept HN ALA 34 - HN LEU 31 4.76 +/- 0.09 3.932% * 0.0628% (0.14 0.02 5.16) = 0.003% HN THR 94 - HN PHE 55 10.81 +/- 0.48 0.029% * 0.0495% (0.11 0.02 0.02) = 0.000% HN SER 85 - HN LEU 31 15.46 +/- 0.54 0.003% * 0.4060% (0.93 0.02 0.02) = 0.000% HN THR 94 - HN LEU 31 17.28 +/- 0.39 0.002% * 0.1015% (0.23 0.02 0.02) = 0.000% HN SER 85 - HN PHE 55 21.34 +/- 0.57 0.000% * 0.1981% (0.45 0.02 0.02) = 0.000% T HN GLN 32 - HN PHE 55 29.20 +/- 0.53 0.000% * 0.1658% (0.38 0.02 0.02) = 0.000% HN ALA 34 - HN PHE 55 27.83 +/- 0.40 0.000% * 0.0306% (0.07 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.538, support = 6.84, residual support = 48.6: T HN GLN 30 - HN LEU 31 2.43 +/- 0.05 96.010% * 56.5234% (0.53 6.96 50.12) = 96.949% kept HN GLU- 29 - HN LEU 31 4.14 +/- 0.12 3.985% * 42.8657% (0.91 3.05 0.02) = 3.051% kept HN ASP- 86 - HN LEU 31 14.35 +/- 0.52 0.002% * 0.1855% (0.60 0.02 0.02) = 0.000% HN VAL 18 - HN LEU 31 15.16 +/- 0.59 0.002% * 0.0797% (0.26 0.02 0.02) = 0.000% HN VAL 18 - HN PHE 55 17.63 +/- 0.63 0.001% * 0.0389% (0.13 0.02 0.02) = 0.000% HN ASP- 86 - HN PHE 55 22.78 +/- 0.56 0.000% * 0.0905% (0.29 0.02 0.02) = 0.000% HN GLU- 29 - HN PHE 55 27.82 +/- 0.52 0.000% * 0.1371% (0.44 0.02 0.02) = 0.000% T HN GLN 30 - HN PHE 55 26.42 +/- 0.49 0.000% * 0.0792% (0.26 0.02 0.02) = 0.000% Distance limit 3.34 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 = 3.02, residual support = 20.5: O HA PHE 55 - HN PHE 55 2.91 +/- 0.00 93.769% * 94.2931% (0.48 3.02 20.50) = 99.983% kept HA TRP 27 - HN LEU 31 4.68 +/- 0.22 5.602% * 0.1734% (0.13 0.02 13.50) = 0.011% HA ALA 110 - HN PHE 55 6.94 +/- 0.64 0.602% * 0.9219% (0.71 0.02 0.47) = 0.006% HA ALA 91 - HN PHE 55 13.04 +/- 0.69 0.012% * 0.4226% (0.33 0.02 0.02) = 0.000% HA VAL 107 - HN PHE 55 14.64 +/- 0.51 0.006% * 0.5820% (0.45 0.02 0.02) = 0.000% HA GLN 90 - HN PHE 55 15.81 +/- 0.89 0.004% * 0.8231% (0.64 0.02 0.02) = 0.000% HA GLN 90 - HN LEU 31 18.24 +/- 0.81 0.002% * 0.6235% (0.48 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 31 20.39 +/- 0.24 0.001% * 0.4408% (0.34 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 31 22.66 +/- 0.55 0.000% * 0.6983% (0.54 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 31 21.80 +/- 0.76 0.001% * 0.3201% (0.25 0.02 0.02) = 0.000% HA TRP 27 - HN PHE 55 23.38 +/- 0.46 0.000% * 0.2289% (0.18 0.02 0.02) = 0.000% HA PHE 55 - HN LEU 31 27.77 +/- 0.43 0.000% * 0.4723% (0.37 0.02 0.02) = 0.000% Distance limit 3.42 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 = 3.12, residual support = 20.5: O QB PHE 55 - HN PHE 55 2.05 +/- 0.04 99.358% * 94.5784% (0.79 3.12 20.50) = 99.996% kept HB3 CYS 53 - HN PHE 55 5.48 +/- 0.20 0.282% * 0.5638% (0.73 0.02 0.02) = 0.002% HD2 ARG+ 54 - HN PHE 55 5.60 +/- 0.41 0.271% * 0.5298% (0.69 0.02 2.62) = 0.002% HD3 PRO 93 - HN PHE 55 6.92 +/- 0.55 0.077% * 0.6094% (0.79 0.02 0.02) = 0.000% HB2 PHE 59 - HN PHE 55 9.37 +/- 0.22 0.011% * 0.5102% (0.66 0.02 0.02) = 0.000% HD3 PRO 68 - HN LEU 31 18.99 +/- 0.49 0.000% * 0.4626% (0.60 0.02 0.02) = 0.000% HD3 PRO 68 - HN PHE 55 22.60 +/- 0.59 0.000% * 0.6108% (0.79 0.02 0.02) = 0.000% HB2 PHE 59 - HN LEU 31 21.74 +/- 0.74 0.000% * 0.3864% (0.50 0.02 0.02) = 0.000% HD3 PRO 93 - HN LEU 31 22.49 +/- 0.47 0.000% * 0.4616% (0.60 0.02 0.02) = 0.000% HB3 CYS 53 - HN LEU 31 23.36 +/- 0.55 0.000% * 0.4271% (0.56 0.02 0.02) = 0.000% QB PHE 55 - HN LEU 31 23.96 +/- 0.45 0.000% * 0.4585% (0.60 0.02 0.02) = 0.000% HD2 ARG+ 54 - HN LEU 31 30.81 +/- 0.89 0.000% * 0.4013% (0.52 0.02 0.02) = 0.000% Distance limit 2.99 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 = 0.47, support = 3.48, residual support = 15.8: HA ASN 28 - HN LEU 31 2.97 +/- 0.08 74.311% * 65.6082% (0.50 3.53 17.76) = 87.277% kept O HA ARG+ 54 - HN PHE 55 3.57 +/- 0.03 24.526% * 28.9625% (0.25 3.19 2.62) = 12.716% kept HA THR 26 - HN LEU 31 6.41 +/- 0.15 0.735% * 0.2881% (0.39 0.02 0.02) = 0.004% HA ALA 34 - HN LEU 31 7.35 +/- 0.13 0.326% * 0.4298% (0.58 0.02 5.16) = 0.003% HA1 GLY 101 - HN LEU 31 10.24 +/- 2.02 0.083% * 0.4444% (0.60 0.02 0.02) = 0.001% HA LEU 115 - HN PHE 55 12.40 +/- 0.32 0.014% * 0.5100% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HN PHE 55 15.00 +/- 0.49 0.005% * 0.5562% (0.75 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 31 21.69 +/- 0.37 0.000% * 0.3863% (0.52 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 31 25.02 +/- 0.47 0.000% * 0.4213% (0.57 0.02 0.02) = 0.000% HA ASN 28 - HN PHE 55 26.88 +/- 0.58 0.000% * 0.4911% (0.66 0.02 0.02) = 0.000% HA ALA 34 - HN PHE 55 27.93 +/- 0.33 0.000% * 0.5674% (0.77 0.02 0.02) = 0.000% HA1 GLY 101 - HN PHE 55 28.55 +/- 1.47 0.000% * 0.5867% (0.79 0.02 0.02) = 0.000% HA THR 26 - HN PHE 55 27.25 +/- 0.52 0.000% * 0.3804% (0.51 0.02 0.02) = 0.000% HA ALA 124 - HN PHE 55 26.29 +/- 0.55 0.000% * 0.1309% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 31 26.03 +/- 1.30 0.000% * 0.0992% (0.13 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 31 27.29 +/- 0.55 0.000% * 0.1375% (0.19 0.02 0.02) = 0.000% Distance limit 3.83 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 = 232.1: O HA LEU 31 - HN LEU 31 2.76 +/- 0.02 100.000% * 99.8635% (0.60 7.14 232.13) = 100.000% kept HA LEU 31 - HN PHE 55 26.44 +/- 0.53 0.000% * 0.1365% (0.29 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.471, support = 5.25, residual support = 32.1: HB2 GLN 30 - HN LEU 31 3.92 +/- 0.17 27.156% * 35.0611% (0.48 6.23 50.12) = 40.193% kept HB2 ARG+ 54 - HN PHE 55 3.42 +/- 0.18 61.017% * 14.7439% (0.39 3.26 2.62) = 37.976% kept HG3 GLN 30 - HN LEU 31 4.90 +/- 0.73 10.749% * 48.1059% (0.60 6.90 50.12) = 21.829% kept HB2 PRO 93 - HN PHE 55 7.28 +/- 0.55 0.765% * 0.0413% (0.18 0.02 0.02) = 0.001% HB3 GLU- 25 - HN LEU 31 9.37 +/- 0.60 0.151% * 0.0434% (0.19 0.02 0.02) = 0.000% HB3 GLU- 100 - HN LEU 31 11.96 +/- 1.43 0.044% * 0.1220% (0.52 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN PHE 55 11.23 +/- 0.49 0.050% * 0.1051% (0.45 0.02 0.02) = 0.000% QB GLU- 15 - HN LEU 31 12.50 +/- 1.24 0.029% * 0.0685% (0.29 0.02 0.02) = 0.000% HB VAL 108 - HN PHE 55 13.81 +/- 0.55 0.014% * 0.1051% (0.45 0.02 0.02) = 0.000% HB ILE 119 - HN PHE 55 14.95 +/- 0.54 0.009% * 0.1487% (0.64 0.02 0.02) = 0.000% HB2 GLN 17 - HN LEU 31 16.09 +/- 0.51 0.006% * 0.0685% (0.29 0.02 0.02) = 0.000% HB3 PRO 68 - HN LEU 31 18.89 +/- 1.06 0.002% * 0.1220% (0.52 0.02 0.02) = 0.000% HB2 GLN 17 - HN PHE 55 19.26 +/- 1.01 0.002% * 0.0904% (0.39 0.02 0.02) = 0.000% HG3 GLN 30 - HN PHE 55 25.17 +/- 0.60 0.000% * 0.1840% (0.79 0.02 0.02) = 0.000% HB3 PRO 68 - HN PHE 55 24.92 +/- 0.82 0.000% * 0.1611% (0.69 0.02 0.02) = 0.000% HB2 GLN 30 - HN PHE 55 24.83 +/- 0.51 0.000% * 0.1487% (0.64 0.02 0.02) = 0.000% HB ILE 119 - HN LEU 31 23.65 +/- 0.42 0.001% * 0.1126% (0.48 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 55 23.34 +/- 0.59 0.001% * 0.0904% (0.39 0.02 0.02) = 0.000% HB VAL 108 - HN LEU 31 23.05 +/- 0.83 0.001% * 0.0796% (0.34 0.02 0.02) = 0.000% HB2 PRO 93 - HN LEU 31 19.84 +/- 0.65 0.002% * 0.0313% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LEU 31 25.70 +/- 0.93 0.000% * 0.0796% (0.34 0.02 0.02) = 0.000% HB3 GLU- 100 - HN PHE 55 31.18 +/- 0.64 0.000% * 0.1611% (0.69 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LEU 31 29.31 +/- 0.50 0.000% * 0.0685% (0.29 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 55 29.28 +/- 0.48 0.000% * 0.0573% (0.25 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 990 (1.34, 7.85, 118.81 ppm): 24 chemical-shift based assignments, quality = 0.777, support = 7.14, residual support = 232.1: O HB2 LEU 31 - HN LEU 31 2.42 +/- 0.15 99.780% * 96.0045% (0.78 7.14 232.13) = 100.000% kept HB3 PRO 93 - HN PHE 55 7.30 +/- 0.40 0.144% * 0.1141% (0.33 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 31 10.05 +/- 0.85 0.024% * 0.2794% (0.81 0.02 0.02) = 0.000% HB3 LEU 80 - HN LEU 31 11.95 +/- 0.58 0.008% * 0.3047% (0.88 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 31 12.42 +/- 0.45 0.006% * 0.2462% (0.71 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN LEU 31 12.15 +/- 0.65 0.007% * 0.1568% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN PHE 55 11.70 +/- 0.63 0.008% * 0.1201% (0.35 0.02 0.02) = 0.000% HB3 ASP- 44 - HN PHE 55 12.57 +/- 0.54 0.005% * 0.1568% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 31 14.40 +/- 0.58 0.003% * 0.3214% (0.93 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 31 12.17 +/- 0.39 0.007% * 0.1209% (0.35 0.02 0.02) = 0.000% HB2 LEU 63 - HN PHE 55 14.55 +/- 0.33 0.002% * 0.1557% (0.45 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 31 17.16 +/- 0.46 0.001% * 0.3193% (0.92 0.02 0.02) = 0.000% QB ALA 84 - HN PHE 55 15.20 +/- 0.47 0.002% * 0.1201% (0.35 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 31 19.92 +/- 0.61 0.000% * 0.2339% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 31 16.49 +/- 1.05 0.001% * 0.0637% (0.18 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 31 22.37 +/- 1.25 0.000% * 0.3047% (0.88 0.02 0.02) = 0.000% HB3 LEU 80 - HN PHE 55 20.49 +/- 1.26 0.000% * 0.1486% (0.43 0.02 0.02) = 0.000% HG LEU 98 - HN PHE 55 21.79 +/- 0.50 0.000% * 0.1363% (0.39 0.02 0.02) = 0.000% QB ALA 124 - HN PHE 55 22.29 +/- 0.65 0.000% * 0.1486% (0.43 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LEU 31 25.64 +/- 0.72 0.000% * 0.2462% (0.71 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN PHE 55 19.98 +/- 0.74 0.000% * 0.0311% (0.09 0.02 0.02) = 0.000% HB2 LEU 31 - HN PHE 55 27.62 +/- 0.63 0.000% * 0.1313% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN PHE 55 27.63 +/- 0.51 0.000% * 0.0765% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN PHE 55 33.04 +/- 0.29 0.000% * 0.0590% (0.17 0.02 0.02) = 0.000% Distance limit 3.13 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 = 232.1: O HB3 LEU 31 - HN LEU 31 3.52 +/- 0.03 98.847% * 98.4077% (0.83 7.14 232.13) = 99.999% kept QB ALA 20 - HN LEU 31 11.38 +/- 0.42 0.089% * 0.2758% (0.83 0.02 0.02) = 0.000% QG1 VAL 24 - HN LEU 31 9.06 +/- 0.36 0.354% * 0.0685% (0.21 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN PHE 55 9.07 +/- 0.84 0.410% * 0.0463% (0.14 0.02 0.24) = 0.000% QG2 VAL 107 - HN PHE 55 9.62 +/- 0.37 0.244% * 0.0463% (0.14 0.02 0.02) = 0.000% HG13 ILE 119 - HN PHE 55 13.77 +/- 0.22 0.028% * 0.1385% (0.42 0.02 0.02) = 0.000% QB ALA 20 - HN PHE 55 15.60 +/- 0.54 0.013% * 0.1345% (0.41 0.02 0.02) = 0.000% QG2 VAL 107 - HN LEU 31 17.18 +/- 0.33 0.007% * 0.0949% (0.29 0.02 0.02) = 0.000% HG13 ILE 119 - HN LEU 31 21.13 +/- 0.47 0.002% * 0.2839% (0.86 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN LEU 31 22.60 +/- 0.61 0.001% * 0.1618% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN PHE 55 21.29 +/- 0.52 0.002% * 0.0789% (0.24 0.02 0.02) = 0.000% QG1 VAL 24 - HN PHE 55 21.29 +/- 1.15 0.002% * 0.0334% (0.10 0.02 0.02) = 0.000% HB3 LEU 31 - HN PHE 55 27.47 +/- 0.72 0.000% * 0.1345% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LEU 31 27.48 +/- 1.52 0.000% * 0.0949% (0.29 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 992 (0.79, 7.85, 118.81 ppm): 10 chemical-shift based assignments, quality = 0.639, support = 7.56, residual support = 232.1: HG LEU 31 - HN LEU 31 2.75 +/- 0.42 92.121% * 98.3576% (0.64 7.56 232.13) = 99.983% kept QD1 ILE 56 - HN PHE 55 4.78 +/- 0.16 4.707% * 0.1832% (0.45 0.02 17.05) = 0.010% QD2 LEU 73 - HN LEU 31 5.99 +/- 0.51 1.830% * 0.3165% (0.78 0.02 1.23) = 0.006% QG1 VAL 41 - HN LEU 31 5.84 +/- 0.26 1.337% * 0.0664% (0.16 0.02 0.02) = 0.001% QD1 ILE 56 - HN LEU 31 19.94 +/- 0.32 0.001% * 0.3755% (0.92 0.02 0.02) = 0.000% QD2 LEU 73 - HN PHE 55 17.19 +/- 0.65 0.002% * 0.1544% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LEU 31 21.45 +/- 1.04 0.001% * 0.2602% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN PHE 55 21.20 +/- 0.61 0.001% * 0.1270% (0.31 0.02 0.02) = 0.000% HG LEU 31 - HN PHE 55 25.54 +/- 0.65 0.000% * 0.1270% (0.31 0.02 0.02) = 0.000% QG1 VAL 41 - HN PHE 55 20.68 +/- 0.29 0.001% * 0.0324% (0.08 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 1 structures by 0.05 A, kept. Peak 993 (0.04, 7.85, 118.81 ppm): 4 chemical-shift based assignments, quality = 0.184, support = 6.89, residual support = 232.1: QD2 LEU 31 - HN LEU 31 2.10 +/- 0.14 99.937% * 97.7480% (0.18 6.89 232.13) = 99.999% kept QG2 VAL 43 - HN LEU 31 7.42 +/- 0.52 0.062% * 1.4206% (0.92 0.02 0.02) = 0.001% QG2 VAL 43 - HN PHE 55 14.85 +/- 0.48 0.001% * 0.6930% (0.45 0.02 0.02) = 0.000% QD2 LEU 31 - HN PHE 55 20.31 +/- 0.53 0.000% * 0.1384% (0.09 0.02 0.02) = 0.000% Distance limit 3.93 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 = 1.23, residual support = 1.22: QD1 LEU 73 - HN LEU 31 4.09 +/- 0.37 95.687% * 85.8130% (0.60 1.23 1.23) = 99.923% kept QG1 VAL 83 - HN LEU 31 8.10 +/- 0.64 2.011% * 1.3994% (0.60 0.02 0.02) = 0.034% QD2 LEU 80 - HN LEU 31 8.85 +/- 0.45 1.033% * 2.0876% (0.90 0.02 0.02) = 0.026% QD2 LEU 115 - HN PHE 55 9.19 +/- 0.26 0.837% * 0.9982% (0.43 0.02 0.02) = 0.010% QD1 LEU 104 - HN LEU 31 12.42 +/- 0.37 0.141% * 2.1440% (0.92 0.02 0.02) = 0.004% QD1 LEU 63 - HN PHE 55 11.83 +/- 0.36 0.184% * 0.6826% (0.29 0.02 0.02) = 0.002% QD1 LEU 63 - HN LEU 31 14.40 +/- 0.67 0.058% * 1.3994% (0.60 0.02 0.02) = 0.001% QD2 LEU 115 - HN LEU 31 19.46 +/- 0.56 0.009% * 2.0463% (0.88 0.02 0.02) = 0.000% QD2 LEU 80 - HN PHE 55 18.44 +/- 0.58 0.013% * 1.0184% (0.44 0.02 0.02) = 0.000% QD1 LEU 73 - HN PHE 55 18.31 +/- 0.24 0.013% * 0.6826% (0.29 0.02 0.02) = 0.000% QD1 LEU 104 - HN PHE 55 20.86 +/- 0.45 0.006% * 1.0459% (0.45 0.02 0.02) = 0.000% QG1 VAL 83 - HN PHE 55 20.25 +/- 0.48 0.007% * 0.6826% (0.29 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 995 (1.90, 7.85, 118.81 ppm): 16 chemical-shift based assignments, quality = 0.676, support = 8.0, residual support = 50.1: HB3 GLN 30 - HN LEU 31 2.87 +/- 0.29 91.777% * 97.9505% (0.68 8.00 50.12) = 99.994% kept HB ILE 56 - HN PHE 55 4.40 +/- 0.05 8.067% * 0.0618% (0.17 0.02 17.05) = 0.006% HB3 PRO 58 - HN PHE 55 9.69 +/- 0.16 0.068% * 0.1613% (0.44 0.02 0.02) = 0.000% HB2 MET 92 - HN PHE 55 10.32 +/- 0.80 0.055% * 0.1428% (0.39 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 31 13.31 +/- 0.24 0.010% * 0.1775% (0.49 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 31 14.88 +/- 1.65 0.007% * 0.1266% (0.35 0.02 0.02) = 0.000% HB3 MET 96 - HN LEU 31 12.95 +/- 0.43 0.012% * 0.0521% (0.14 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 31 22.84 +/- 0.56 0.000% * 0.2927% (0.81 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 31 22.23 +/- 2.59 0.001% * 0.1910% (0.53 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 31 24.23 +/- 0.36 0.000% * 0.3307% (0.91 0.02 0.02) = 0.000% HB3 MET 96 - HN PHE 55 16.96 +/- 0.36 0.002% * 0.0254% (0.07 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 31 23.10 +/- 0.47 0.000% * 0.1266% (0.35 0.02 0.02) = 0.000% HB3 GLN 30 - HN PHE 55 24.54 +/- 0.53 0.000% * 0.1195% (0.33 0.02 0.02) = 0.000% HB3 GLU- 14 - HN PHE 55 27.16 +/- 1.76 0.000% * 0.0618% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN PHE 55 31.85 +/- 0.46 0.000% * 0.0866% (0.24 0.02 0.02) = 0.000% HG3 MET 11 - HN PHE 55 35.86 +/- 2.43 0.000% * 0.0932% (0.26 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 1 structures by 0.02 A, kept. Peak 996 (2.72, 7.85, 118.81 ppm): 6 chemical-shift based assignments, quality = 0.516, support = 6.46, residual support = 46.3: HG2 GLN 30 - HN LEU 31 4.22 +/- 0.32 69.353% * 76.2140% (0.49 7.13 50.12) = 88.037% kept HB3 ASN 28 - HN LEU 31 4.85 +/- 0.10 30.632% * 23.4486% (0.71 1.51 17.76) = 11.963% kept QE LYS+ 121 - HN LEU 31 20.27 +/- 1.15 0.006% * 0.0550% (0.13 0.02 0.02) = 0.000% QE LYS+ 121 - HN PHE 55 19.98 +/- 1.18 0.007% * 0.0268% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HN PHE 55 25.37 +/- 0.76 0.002% * 0.1042% (0.24 0.02 0.02) = 0.000% HB3 ASN 28 - HN PHE 55 28.95 +/- 0.62 0.001% * 0.1514% (0.35 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 997 (3.85, 7.85, 118.81 ppm): 18 chemical-shift based assignments, quality = 0.639, support = 6.38, residual support = 50.1: O HA GLN 30 - HN LEU 31 3.58 +/- 0.02 87.840% * 96.6563% (0.64 6.38 50.12) = 99.987% kept HB2 CYS 53 - HN PHE 55 5.21 +/- 0.17 9.449% * 0.0598% (0.13 0.02 0.02) = 0.007% HD3 PRO 52 - HN PHE 55 6.73 +/- 0.22 2.034% * 0.1645% (0.35 0.02 0.02) = 0.004% HB THR 39 - HN LEU 31 9.28 +/- 0.46 0.303% * 0.3204% (0.68 0.02 0.02) = 0.001% HB3 SER 37 - HN LEU 31 9.31 +/- 0.18 0.287% * 0.2498% (0.53 0.02 0.02) = 0.001% HB3 SER 82 - HN LEU 31 14.19 +/- 0.80 0.024% * 0.4325% (0.91 0.02 0.02) = 0.000% QB SER 13 - HN LEU 31 16.18 +/- 2.29 0.017% * 0.3372% (0.71 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 31 17.63 +/- 0.39 0.006% * 0.2498% (0.53 0.02 0.02) = 0.000% HA ILE 89 - HN PHE 55 15.95 +/- 0.57 0.011% * 0.1219% (0.26 0.02 0.02) = 0.000% HB THR 118 - HN PHE 55 14.35 +/- 0.30 0.021% * 0.0479% (0.10 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 31 25.52 +/- 0.83 0.001% * 0.3372% (0.71 0.02 0.02) = 0.000% HB THR 118 - HN LEU 31 20.95 +/- 0.34 0.002% * 0.0982% (0.21 0.02 0.02) = 0.000% HB3 SER 82 - HN PHE 55 25.10 +/- 0.57 0.001% * 0.2110% (0.44 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 31 23.83 +/- 0.64 0.001% * 0.1227% (0.26 0.02 0.02) = 0.000% QB SER 13 - HN PHE 55 26.87 +/- 0.97 0.001% * 0.1645% (0.35 0.02 0.02) = 0.000% HB THR 39 - HN PHE 55 26.79 +/- 0.35 0.001% * 0.1563% (0.33 0.02 0.02) = 0.000% HA GLN 30 - HN PHE 55 27.16 +/- 0.51 0.000% * 0.1479% (0.31 0.02 0.02) = 0.000% HB3 SER 37 - HN PHE 55 29.65 +/- 0.26 0.000% * 0.1219% (0.26 0.02 0.02) = 0.000% Distance limit 4.09 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 = 6.3, residual support = 159.8: O HA ARG+ 54 - HN ARG+ 54 2.71 +/- 0.01 99.938% * 96.8918% (0.61 6.30 159.82) = 100.000% kept HA LEU 115 - HN ASP- 62 10.13 +/- 0.34 0.037% * 0.0888% (0.18 0.02 0.02) = 0.000% HA LEU 115 - HN ARG+ 54 14.59 +/- 0.28 0.004% * 0.4747% (0.94 0.02 0.02) = 0.000% HA ARG+ 54 - HN ASP- 62 12.51 +/- 0.14 0.010% * 0.0576% (0.11 0.02 0.02) = 0.000% HA GLU- 114 - HN ARG+ 54 17.45 +/- 0.44 0.001% * 0.3078% (0.61 0.02 0.02) = 0.000% HA GLU- 114 - HN ASP- 62 14.73 +/- 0.33 0.004% * 0.0576% (0.11 0.02 0.02) = 0.000% HA ALA 124 - HN ASP- 62 16.74 +/- 0.60 0.002% * 0.0468% (0.09 0.02 0.02) = 0.000% HA ALA 34 - HN ASP- 62 18.85 +/- 0.32 0.001% * 0.0842% (0.17 0.02 0.02) = 0.000% HA LYS+ 81 - HN ARG+ 54 18.96 +/- 0.57 0.001% * 0.0833% (0.17 0.02 0.02) = 0.000% HA ASN 28 - HN ARG+ 54 26.68 +/- 0.55 0.000% * 0.4758% (0.95 0.02 0.02) = 0.000% HA ALA 34 - HN ARG+ 54 28.36 +/- 0.32 0.000% * 0.4501% (0.89 0.02 0.02) = 0.000% HA ASN 28 - HN ASP- 62 21.88 +/- 0.44 0.000% * 0.0890% (0.18 0.02 0.02) = 0.000% HA1 GLY 101 - HN ARG+ 54 29.32 +/- 1.66 0.000% * 0.3810% (0.76 0.02 0.02) = 0.000% HA1 GLY 101 - HN ASP- 62 22.51 +/- 1.25 0.000% * 0.0713% (0.14 0.02 0.02) = 0.000% HA ALA 124 - HN ARG+ 54 28.32 +/- 0.54 0.000% * 0.2503% (0.50 0.02 0.02) = 0.000% HA THR 26 - HN ARG+ 54 26.48 +/- 0.55 0.000% * 0.1468% (0.29 0.02 0.02) = 0.000% HA THR 26 - HN ASP- 62 22.34 +/- 0.39 0.000% * 0.0275% (0.05 0.02 0.02) = 0.000% HA LYS+ 81 - HN ASP- 62 22.29 +/- 0.30 0.000% * 0.0156% (0.03 0.02 0.02) = 0.000% Distance limit 3.51 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 = 4.02, residual support = 70.5: O HB2 TRP 49 - HN TRP 49 3.53 +/- 0.15 99.950% * 98.0910% (0.98 4.02 70.53) = 100.000% kept HA2 GLY 109 - HN TRP 49 13.83 +/- 0.79 0.030% * 0.4468% (0.90 0.02 0.02) = 0.000% HA ALA 84 - HN TRP 49 14.89 +/- 0.47 0.018% * 0.4938% (0.99 0.02 0.02) = 0.000% HA ILE 119 - HN TRP 49 23.55 +/- 0.26 0.001% * 0.4713% (0.95 0.02 0.02) = 0.000% HA THR 118 - HN TRP 49 24.45 +/- 0.27 0.001% * 0.4971% (1.00 0.02 0.02) = 0.000% Distance limit 4.56 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 = 2.4, residual support = 15.6: QB ALA 47 - HE1 TRP 49 2.07 +/- 0.52 99.992% * 98.4775% (1.00 2.40 15.60) = 100.000% kept HG2 LYS+ 112 - HE1 TRP 49 15.33 +/- 1.27 0.004% * 0.5653% (0.69 0.02 0.02) = 0.000% QG1 VAL 42 - HE1 TRP 49 14.82 +/- 0.57 0.002% * 0.7943% (0.97 0.02 0.02) = 0.000% QB ALA 64 - HE1 TRP 49 16.66 +/- 0.38 0.001% * 0.1629% (0.20 0.02 0.02) = 0.000% Distance limit 4.49 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 = 3.6, residual support = 15.6: QB ALA 47 - HN TRP 49 2.84 +/- 0.14 99.993% * 98.9807% (1.00 3.60 15.60) = 100.000% kept QG1 VAL 42 - HN TRP 49 16.10 +/- 0.26 0.003% * 0.5318% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN TRP 49 17.95 +/- 1.29 0.002% * 0.3785% (0.69 0.02 0.02) = 0.000% QB ALA 64 - HN TRP 49 16.92 +/- 0.44 0.002% * 0.1090% (0.20 0.02 0.02) = 0.000% Distance limit 3.96 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 = 0.717, support = 0.0196, residual support = 0.0196: HB2 CYS 53 - HN ALA 47 6.00 +/- 0.61 46.091% * 22.3733% (0.90 0.02 0.02) = 64.550% kept HD3 PRO 52 - HN ALA 47 5.85 +/- 0.74 52.481% * 10.2560% (0.41 0.02 0.02) = 33.692% kept HD2 PRO 58 - HN ALA 47 10.97 +/- 0.31 1.273% * 19.9760% (0.80 0.02 0.02) = 1.591% HA VAL 83 - HN ALA 47 16.17 +/- 0.45 0.122% * 18.1153% (0.73 0.02 0.02) = 0.139% HA GLN 30 - HN ALA 47 21.06 +/- 0.60 0.026% * 12.1430% (0.49 0.02 0.02) = 0.020% HA GLU- 100 - HN ALA 47 26.02 +/- 0.50 0.007% * 17.1363% (0.69 0.02 0.02) = 0.008% Distance limit 4.41 A violated in 15 structures by 0.82 A, eliminated. Peak unassigned. Peak 1004 (2.28, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.867, support = 3.03, residual support = 34.9: O HB2 ASP- 44 - HN ASP- 44 2.48 +/- 0.18 99.464% * 96.4603% (0.87 3.03 34.87) = 99.997% kept HB3 PHE 72 - HN ASP- 44 6.23 +/- 0.81 0.504% * 0.5612% (0.76 0.02 0.02) = 0.003% QG GLN 90 - HN ASP- 44 11.40 +/- 1.09 0.013% * 0.5044% (0.69 0.02 0.02) = 0.000% QG GLU- 15 - HN ASP- 44 13.31 +/- 1.02 0.005% * 0.6946% (0.95 0.02 0.02) = 0.000% QG GLU- 14 - HN ASP- 44 14.47 +/- 1.38 0.004% * 0.6133% (0.84 0.02 0.02) = 0.000% HG12 ILE 119 - HN ASP- 44 13.06 +/- 0.68 0.005% * 0.2505% (0.34 0.02 0.02) = 0.000% HG2 MET 92 - HN ASP- 44 13.81 +/- 0.69 0.004% * 0.1286% (0.18 0.02 0.02) = 0.000% QB MET 11 - HN ASP- 44 22.87 +/- 1.37 0.000% * 0.6585% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - HN ASP- 44 20.06 +/- 0.67 0.000% * 0.1286% (0.18 0.02 0.02) = 0.000% Distance limit 3.44 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 = 2.72, residual support = 6.65: HB2 LEU 73 - HN ASP- 44 4.50 +/- 0.06 95.661% * 95.6387% (0.87 2.72 6.65) = 99.982% kept QG1 ILE 56 - HN ASP- 44 9.31 +/- 0.29 1.253% * 0.4920% (0.61 0.02 0.02) = 0.007% QD LYS+ 106 - HN ASP- 44 11.35 +/- 1.13 0.466% * 0.7951% (0.98 0.02 0.02) = 0.004% HB ILE 89 - HN ASP- 44 8.99 +/- 0.30 1.543% * 0.1252% (0.15 0.02 0.02) = 0.002% HB3 MET 92 - HN ASP- 44 12.30 +/- 0.37 0.234% * 0.5890% (0.73 0.02 0.02) = 0.002% HG3 PRO 93 - HN ASP- 44 10.88 +/- 0.48 0.504% * 0.2504% (0.31 0.02 0.02) = 0.001% QD LYS+ 99 - HN ASP- 44 13.56 +/- 0.47 0.130% * 0.8040% (0.99 0.02 0.02) = 0.001% HB3 LYS+ 99 - HN ASP- 44 13.96 +/- 0.84 0.114% * 0.3948% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 111 - HN ASP- 44 17.44 +/- 1.09 0.032% * 0.4920% (0.61 0.02 0.02) = 0.000% QD LYS+ 102 - HN ASP- 44 16.26 +/- 0.90 0.046% * 0.1421% (0.18 0.02 0.02) = 0.000% HB2 LEU 123 - HN ASP- 44 19.01 +/- 0.73 0.017% * 0.2767% (0.34 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.01 A, kept. Peak 1006 (1.51, 8.78, 123.55 ppm): 9 chemical-shift based assignments, quality = 0.564, support = 1.25, residual support = 6.0: HB2 LYS+ 74 - HN ASP- 44 5.07 +/- 0.17 61.005% * 62.3225% (0.65 1.22 6.01) = 77.600% kept HD3 LYS+ 74 - HN ASP- 44 5.66 +/- 0.67 36.433% * 30.0319% (0.28 1.37 6.01) = 22.332% kept QG2 THR 26 - HN ASP- 44 9.26 +/- 0.51 1.712% * 1.4136% (0.90 0.02 0.02) = 0.049% HG2 LYS+ 65 - HN ASP- 44 12.61 +/- 1.13 0.297% * 1.4910% (0.95 0.02 0.02) = 0.009% HG LEU 104 - HN ASP- 44 13.19 +/- 0.57 0.202% * 0.6480% (0.41 0.02 0.02) = 0.003% QD LYS+ 66 - HN ASP- 44 15.10 +/- 0.51 0.087% * 1.4136% (0.90 0.02 0.02) = 0.003% HD2 LYS+ 121 - HN ASP- 44 16.22 +/- 0.69 0.057% * 1.5450% (0.98 0.02 0.02) = 0.002% HB3 LYS+ 121 - HN ASP- 44 14.88 +/- 0.37 0.096% * 0.6480% (0.41 0.02 0.02) = 0.001% HB3 LYS+ 111 - HN ASP- 44 14.47 +/- 0.54 0.112% * 0.4865% (0.31 0.02 0.02) = 0.001% Distance limit 4.67 A violated in 1 structures by 0.06 A, kept. Peak 1007 (1.35, 8.78, 123.55 ppm): 14 chemical-shift based assignments, quality = 0.991, support = 3.34, residual support = 34.9: O HB3 ASP- 44 - HN ASP- 44 3.18 +/- 0.24 98.707% * 95.3295% (0.99 3.34 34.87) = 99.993% kept QB ALA 84 - HN ASP- 44 8.53 +/- 0.28 0.296% * 0.4996% (0.87 0.02 0.02) = 0.002% HB2 LEU 63 - HN ASP- 44 8.68 +/- 0.41 0.269% * 0.5448% (0.95 0.02 0.02) = 0.002% HB3 PRO 93 - HN ASP- 44 8.61 +/- 0.53 0.300% * 0.4810% (0.84 0.02 0.02) = 0.002% HG LEU 98 - HN ASP- 44 9.14 +/- 0.61 0.193% * 0.5448% (0.95 0.02 0.02) = 0.001% HB3 LEU 80 - HN ASP- 44 10.06 +/- 1.22 0.136% * 0.4996% (0.87 0.02 0.02) = 0.001% HB2 LEU 31 - HN ASP- 44 12.75 +/- 0.51 0.025% * 0.4182% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ASP- 44 11.92 +/- 1.04 0.044% * 0.1601% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ASP- 44 15.78 +/- 0.71 0.008% * 0.3726% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 44 15.06 +/- 0.56 0.010% * 0.2161% (0.38 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 44 18.92 +/- 0.79 0.002% * 0.5708% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ASP- 44 17.34 +/- 0.37 0.004% * 0.1140% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 44 19.27 +/- 0.43 0.002% * 0.1601% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ASP- 44 18.08 +/- 0.92 0.003% * 0.0889% (0.15 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1008 (0.75, 8.78, 123.55 ppm): 7 chemical-shift based assignments, quality = 0.896, support = 4.16, residual support = 15.3: QG1 VAL 43 - HN ASP- 44 4.35 +/- 0.14 78.596% * 97.7599% (0.90 4.17 15.35) = 99.862% kept QG2 VAL 18 - HN ASP- 44 6.07 +/- 0.62 12.498% * 0.5218% (1.00 0.02 0.02) = 0.085% QG2 THR 46 - HN ASP- 44 6.80 +/- 0.48 5.921% * 0.5183% (0.99 0.02 0.02) = 0.040% QD1 ILE 19 - HN ASP- 44 8.78 +/- 0.79 1.391% * 0.3996% (0.76 0.02 0.02) = 0.007% QG1 VAL 41 - HN ASP- 44 9.00 +/- 0.36 1.070% * 0.3797% (0.73 0.02 0.02) = 0.005% QD2 LEU 104 - HN ASP- 44 12.60 +/- 0.50 0.143% * 0.3172% (0.61 0.02 0.02) = 0.001% HG LEU 31 - HN ASP- 44 10.76 +/- 0.58 0.381% * 0.1035% (0.20 0.02 0.02) = 0.001% Distance limit 4.26 A violated in 0 structures by 0.13 A, kept. Peak 1009 (0.06, 8.78, 123.55 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 3.7, residual support = 15.3: QG2 VAL 43 - HN ASP- 44 2.88 +/- 0.26 98.413% * 99.0013% (0.65 3.70 15.35) = 99.996% kept QD2 LEU 31 - HN ASP- 44 7.88 +/- 0.52 0.314% * 0.6317% (0.76 0.02 0.02) = 0.002% QD1 ILE 89 - HN ASP- 44 6.33 +/- 0.17 1.024% * 0.1119% (0.14 0.02 0.02) = 0.001% QG2 VAL 83 - HN ASP- 44 8.00 +/- 0.47 0.249% * 0.2551% (0.31 0.02 0.02) = 0.001% Distance limit 3.49 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 = 0.513, support = 0.0195, residual support = 0.0195: HA PHE 45 - HN VAL 43 8.03 +/- 0.13 96.809% * 36.5033% (0.53 0.02 0.02) = 97.516% kept HA THR 23 - HN VAL 43 15.19 +/- 0.41 2.141% * 21.4145% (0.31 0.02 0.02) = 1.265% HA ASP- 78 - HN VAL 43 17.06 +/- 0.23 1.050% * 42.0822% (0.61 0.02 0.02) = 1.219% Distance limit 4.59 A violated in 20 structures by 3.44 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 4.53 +/- 0.08 100.000% *100.0000% (0.53 1.50 16.41) = 100.000% kept Distance limit 4.57 A violated in 0 structures by 0.02 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 3.00 +/- 0.39 99.601% * 97.4132% (0.97 2.96 16.41) = 99.998% kept HB VAL 70 - HN VAL 43 9.56 +/- 0.26 0.143% * 0.6123% (0.90 0.02 0.02) = 0.001% HB2 ASP- 105 - HN VAL 43 9.03 +/- 0.22 0.198% * 0.1898% (0.28 0.02 0.02) = 0.000% QG GLN 17 - HN VAL 43 12.90 +/- 0.70 0.026% * 0.5702% (0.84 0.02 0.02) = 0.000% HG2 GLU- 100 - HN VAL 43 13.88 +/- 0.49 0.015% * 0.3865% (0.57 0.02 0.02) = 0.000% HB3 ASP- 76 - HN VAL 43 14.06 +/- 0.39 0.013% * 0.3323% (0.49 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 43 17.32 +/- 0.39 0.004% * 0.4957% (0.73 0.02 0.02) = 0.000% Distance limit 4.60 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 = 4.24, residual support = 60.2: O HB VAL 43 - HN VAL 43 2.86 +/- 0.15 99.854% * 98.9804% (0.87 4.24 60.17) = 100.000% kept HB2 LYS+ 99 - HN VAL 43 9.84 +/- 0.73 0.071% * 0.4113% (0.76 0.02 0.02) = 0.000% HB ILE 89 - HN VAL 43 9.80 +/- 0.24 0.066% * 0.0943% (0.18 0.02 0.02) = 0.000% QD LYS+ 81 - HN VAL 43 15.74 +/- 0.78 0.004% * 0.4310% (0.80 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 43 14.71 +/- 0.31 0.006% * 0.0830% (0.15 0.02 0.02) = 0.000% Distance limit 3.66 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 = 0.799, support = 5.26, residual support = 37.3: HB VAL 42 - HN VAL 43 4.33 +/- 0.14 52.907% * 76.4886% (0.84 5.58 40.30) = 91.522% kept HG LEU 98 - HN VAL 43 5.28 +/- 0.73 20.656% * 11.8787% (0.49 1.49 0.11) = 5.549% kept HB3 ASP- 44 - HN VAL 43 5.39 +/- 0.15 14.057% * 9.0955% (0.25 2.22 15.35) = 2.892% kept HG3 LYS+ 106 - HN VAL 43 8.32 +/- 1.00 1.511% * 0.3272% (1.00 0.02 0.02) = 0.011% HB3 LEU 73 - HN VAL 43 7.74 +/- 0.26 1.641% * 0.2941% (0.90 0.02 8.22) = 0.011% QB LEU 98 - HN VAL 43 6.03 +/- 0.35 7.512% * 0.0574% (0.18 0.02 0.11) = 0.010% QB ALA 84 - HN VAL 43 9.70 +/- 0.21 0.411% * 0.1989% (0.61 0.02 0.02) = 0.002% HB3 PRO 93 - HN VAL 43 10.66 +/- 0.43 0.244% * 0.2121% (0.65 0.02 0.02) = 0.001% HB2 LEU 63 - HN VAL 43 8.60 +/- 0.39 0.890% * 0.0574% (0.18 0.02 0.02) = 0.001% HG3 LYS+ 102 - HN VAL 43 13.98 +/- 0.93 0.051% * 0.3027% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN VAL 43 13.64 +/- 0.36 0.053% * 0.2506% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 43 14.90 +/- 0.77 0.033% * 0.2739% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 43 17.57 +/- 0.35 0.012% * 0.3165% (0.97 0.02 0.02) = 0.000% QB ALA 124 - HN VAL 43 16.87 +/- 0.88 0.016% * 0.1231% (0.38 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 43 19.38 +/- 1.42 0.007% * 0.1231% (0.38 0.02 0.02) = 0.000% Distance limit 4.58 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 = 5.26, residual support = 60.2: QG1 VAL 43 - HN VAL 43 2.24 +/- 0.29 99.624% * 98.2167% (0.90 5.26 60.17) = 99.999% kept QG1 VAL 41 - HN VAL 43 6.36 +/- 0.42 0.229% * 0.3023% (0.73 0.02 1.83) = 0.001% QG2 VAL 18 - HN VAL 43 8.28 +/- 0.49 0.061% * 0.4154% (1.00 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 43 8.99 +/- 0.50 0.029% * 0.2525% (0.61 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 43 10.29 +/- 0.45 0.016% * 0.4126% (0.99 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 43 10.20 +/- 0.92 0.017% * 0.3181% (0.76 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 43 9.53 +/- 0.68 0.023% * 0.0824% (0.20 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.719, support = 2.21, residual support = 1.77: QG2 VAL 41 - HN VAL 43 4.59 +/- 0.45 16.785% * 96.2153% (0.73 2.28 1.83) = 96.962% kept QD2 LEU 98 - HN VAL 43 3.43 +/- 0.53 76.292% * 0.6111% (0.53 0.02 0.11) = 2.799% kept QD1 LEU 63 - HN VAL 43 6.34 +/- 0.53 3.003% * 0.5207% (0.45 0.02 0.02) = 0.094% QD1 LEU 73 - HN VAL 43 6.18 +/- 0.50 2.818% * 0.5207% (0.45 0.02 8.22) = 0.088% QD2 LEU 63 - HN VAL 43 8.06 +/- 0.81 0.694% * 1.1385% (0.98 0.02 0.02) = 0.047% QD1 LEU 80 - HN VAL 43 10.03 +/- 1.56 0.200% * 0.6111% (0.53 0.02 0.02) = 0.007% QD2 LEU 115 - HN VAL 43 10.75 +/- 0.56 0.106% * 0.2034% (0.18 0.02 0.02) = 0.001% QD2 LEU 80 - HN VAL 43 10.69 +/- 0.44 0.101% * 0.1792% (0.15 0.02 0.02) = 0.001% Distance limit 4.33 A violated in 0 structures by 0.00 A, kept. Peak 1017 (0.37, 9.16, 125.94 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 5.13, residual support = 40.3: QG1 VAL 42 - HN VAL 43 2.64 +/- 0.31 99.835% * 99.2454% (0.97 5.13 40.30) = 100.000% kept QB ALA 64 - HN VAL 43 7.99 +/- 0.37 0.154% * 0.0793% (0.20 0.02 0.02) = 0.000% QB ALA 47 - HN VAL 43 12.95 +/- 0.16 0.009% * 0.3999% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 43 15.96 +/- 0.97 0.003% * 0.2753% (0.69 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.866, support = 0.02, residual support = 0.02: QD1 ILE 89 - HN VAL 43 6.02 +/- 0.09 60.299% * 34.1913% (0.90 0.02 0.02) = 63.151% kept QD2 LEU 31 - HN VAL 43 6.82 +/- 0.45 29.744% * 27.6841% (0.73 0.02 0.02) = 25.222% kept QG2 VAL 83 - HN VAL 43 8.20 +/- 0.41 9.956% * 38.1246% (1.00 0.02 0.02) = 11.627% kept Distance limit 4.05 A violated in 20 structures by 1.48 A, eliminated. Peak unassigned. Peak 1019 (1.83, 8.95, 126.35 ppm): 13 chemical-shift based assignments, quality = 0.895, support = 4.92, residual support = 20.4: HB VAL 41 - HN VAL 42 4.23 +/- 0.08 52.210% * 87.7621% (0.97 5.16 22.26) = 90.574% kept HB2 LEU 71 - HN VAL 42 4.34 +/- 0.44 46.326% * 10.2879% (0.22 2.62 2.55) = 9.421% kept HG12 ILE 103 - HN VAL 42 10.03 +/- 0.50 0.312% * 0.3523% (1.00 0.02 0.02) = 0.002% QB LYS+ 66 - HN VAL 42 10.81 +/- 0.42 0.195% * 0.2942% (0.84 0.02 0.02) = 0.001% HB3 ASP- 105 - HN VAL 42 9.34 +/- 0.37 0.464% * 0.0544% (0.15 0.02 0.02) = 0.000% QB LYS+ 102 - HN VAL 42 11.37 +/- 0.73 0.146% * 0.1202% (0.34 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 42 11.74 +/- 0.39 0.119% * 0.0878% (0.25 0.02 0.02) = 0.000% HB ILE 103 - HN VAL 42 11.94 +/- 0.19 0.102% * 0.0697% (0.20 0.02 0.02) = 0.000% HG3 PRO 68 - HN VAL 42 12.66 +/- 1.01 0.085% * 0.0784% (0.22 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 42 15.93 +/- 0.82 0.019% * 0.3159% (0.90 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 42 16.27 +/- 0.37 0.016% * 0.1994% (0.57 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 42 20.73 +/- 0.32 0.004% * 0.3159% (0.90 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN VAL 42 22.93 +/- 0.33 0.002% * 0.0617% (0.18 0.02 0.02) = 0.000% Distance limit 4.31 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 = 5.57, residual support = 88.0: O HB VAL 42 - HN VAL 42 2.49 +/- 0.10 98.863% * 97.0861% (0.98 5.57 87.99) = 99.998% kept QB LEU 98 - HN VAL 42 6.03 +/- 0.24 0.526% * 0.2012% (0.57 0.02 0.61) = 0.001% HB3 LEU 73 - HN VAL 42 6.93 +/- 0.24 0.226% * 0.3362% (0.95 0.02 2.82) = 0.001% HG LEU 98 - HN VAL 42 6.85 +/- 0.63 0.303% * 0.0481% (0.14 0.02 0.61) = 0.000% HG3 LYS+ 33 - HN VAL 42 10.24 +/- 0.71 0.023% * 0.3547% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN VAL 42 11.21 +/- 0.86 0.014% * 0.2716% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN VAL 42 10.51 +/- 0.27 0.018% * 0.1097% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN VAL 42 13.29 +/- 0.92 0.005% * 0.3484% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN VAL 42 14.02 +/- 0.91 0.004% * 0.3281% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN VAL 42 13.26 +/- 0.84 0.005% * 0.0988% (0.28 0.02 0.02) = 0.000% QB ALA 12 - HN VAL 42 16.47 +/- 1.49 0.001% * 0.2969% (0.84 0.02 0.02) = 0.000% QB ALA 84 - HN VAL 42 12.64 +/- 0.26 0.006% * 0.0703% (0.20 0.02 0.02) = 0.000% HB3 PRO 93 - HN VAL 42 14.06 +/- 0.39 0.003% * 0.0791% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - HN VAL 42 14.35 +/- 1.13 0.003% * 0.0623% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN VAL 42 20.23 +/- 0.34 0.000% * 0.3083% (0.87 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.935, residual support = 1.47: QD1 LEU 40 - HN VAL 42 4.53 +/- 0.09 96.295% * 97.2701% (0.98 0.94 1.47) = 99.933% kept QD2 LEU 67 - HN VAL 42 8.07 +/- 0.75 3.624% * 1.6978% (0.80 0.02 0.02) = 0.066% QG1 VAL 108 - HN VAL 42 14.84 +/- 0.62 0.081% * 1.0321% (0.49 0.02 0.02) = 0.001% Distance limit 4.53 A violated in 0 structures by 0.04 A, kept. Peak 1022 (0.75, 8.95, 126.35 ppm): 7 chemical-shift based assignments, quality = 0.839, support = 4.69, residual support = 34.2: QG1 VAL 43 - HN VAL 42 3.97 +/- 0.23 63.045% * 49.7659% (0.90 4.36 40.30) = 66.080% kept QG1 VAL 41 - HN VAL 42 4.44 +/- 0.05 32.632% * 49.3282% (0.73 5.34 22.26) = 33.903% kept QG2 VAL 18 - HN VAL 42 7.57 +/- 0.50 1.477% * 0.2541% (1.00 0.02 0.02) = 0.008% QD1 ILE 19 - HN VAL 42 8.00 +/- 1.04 1.414% * 0.1946% (0.76 0.02 0.02) = 0.006% QD2 LEU 104 - HN VAL 42 8.65 +/- 0.52 0.672% * 0.1544% (0.61 0.02 0.02) = 0.002% HG LEU 31 - HN VAL 42 8.83 +/- 1.03 0.682% * 0.0504% (0.20 0.02 0.02) = 0.001% QG2 THR 46 - HN VAL 42 12.22 +/- 0.43 0.077% * 0.2524% (0.99 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 1023 (0.56, 8.95, 126.35 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 5.79, residual support = 22.2: QG2 VAL 41 - HN VAL 42 3.08 +/- 0.10 85.426% * 98.4731% (0.73 5.79 22.26) = 99.959% kept QD2 LEU 98 - HN VAL 42 4.64 +/- 0.56 8.532% * 0.2465% (0.53 0.02 0.61) = 0.025% QD1 LEU 73 - HN VAL 42 5.09 +/- 0.33 4.634% * 0.2101% (0.45 0.02 2.82) = 0.012% QD2 LEU 63 - HN VAL 42 7.65 +/- 0.95 0.498% * 0.4593% (0.98 0.02 0.02) = 0.003% QD1 LEU 63 - HN VAL 42 6.83 +/- 0.52 0.815% * 0.2101% (0.45 0.02 0.02) = 0.002% QD1 LEU 80 - HN VAL 42 11.44 +/- 1.59 0.047% * 0.2465% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 42 12.19 +/- 0.60 0.024% * 0.0821% (0.18 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 42 12.03 +/- 0.49 0.025% * 0.0723% (0.15 0.02 0.02) = 0.000% Distance limit 3.44 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 = 5.45, residual support = 88.0: QG1 VAL 42 - HN VAL 42 3.76 +/- 0.05 99.974% * 99.2602% (0.87 5.45 87.99) = 100.000% kept QB ALA 47 - HN VAL 42 15.76 +/- 0.13 0.019% * 0.3209% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 112 - HN VAL 42 18.48 +/- 0.78 0.007% * 0.4189% (1.00 0.02 0.02) = 0.000% Distance limit 4.39 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 = 0.606, support = 5.36, residual support = 88.0: QG2 VAL 42 - HN VAL 42 2.67 +/- 0.24 77.682% * 99.6425% (0.61 5.36 87.99) = 99.976% kept QG2 VAL 70 - HN VAL 42 3.33 +/- 0.26 22.183% * 0.0829% (0.14 0.02 1.24) = 0.024% QG2 VAL 75 - HN VAL 42 7.88 +/- 0.34 0.135% * 0.2746% (0.45 0.02 0.02) = 0.000% Distance limit 3.66 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 = 0.897, support = 4.36, residual support = 68.9: O HB VAL 41 - HN VAL 41 2.98 +/- 0.32 96.742% * 97.0978% (0.90 4.36 68.91) = 99.989% kept HB2 LEU 71 - HN VAL 41 5.65 +/- 0.40 2.447% * 0.3011% (0.61 0.02 2.75) = 0.008% HG12 ILE 103 - HN VAL 41 8.06 +/- 0.59 0.425% * 0.3793% (0.76 0.02 0.02) = 0.002% QB LYS+ 102 - HN VAL 41 7.99 +/- 0.88 0.343% * 0.3793% (0.76 0.02 0.02) = 0.001% QB LYS+ 66 - HN VAL 41 12.48 +/- 0.43 0.021% * 0.4920% (0.99 0.02 0.02) = 0.000% QB LYS+ 65 - HN VAL 41 14.45 +/- 0.25 0.009% * 0.3211% (0.65 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 41 16.50 +/- 0.93 0.004% * 0.2416% (0.49 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 41 19.09 +/- 0.30 0.002% * 0.4695% (0.95 0.02 0.02) = 0.000% HB3 GLN 17 - HN VAL 41 15.71 +/- 0.63 0.006% * 0.0766% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 41 23.61 +/- 0.32 0.000% * 0.2416% (0.49 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1027 (1.43, 9.02, 128.16 ppm): 13 chemical-shift based assignments, quality = 0.175, support = 3.87, residual support = 18.2: HG LEU 40 - HN VAL 41 3.29 +/- 0.57 98.162% * 80.9965% (0.18 3.87 18.21) = 99.964% kept HG LEU 73 - HN VAL 41 7.56 +/- 0.46 1.037% * 1.4485% (0.61 0.02 0.02) = 0.019% HB3 LEU 67 - HN VAL 41 9.04 +/- 0.81 0.320% * 2.2591% (0.95 0.02 0.02) = 0.009% HG2 LYS+ 102 - HN VAL 41 9.72 +/- 0.78 0.238% * 1.1625% (0.49 0.02 0.02) = 0.003% HG12 ILE 19 - HN VAL 41 12.18 +/- 0.65 0.054% * 2.1418% (0.90 0.02 0.02) = 0.001% HD3 LYS+ 121 - HN VAL 41 12.04 +/- 1.22 0.075% * 0.8146% (0.34 0.02 0.02) = 0.001% QG LYS+ 66 - HN VAL 41 13.91 +/- 0.89 0.030% * 1.9123% (0.80 0.02 0.02) = 0.001% QB ALA 61 - HN VAL 41 14.05 +/- 0.28 0.023% * 2.3829% (1.00 0.02 0.02) = 0.001% HG LEU 80 - HN VAL 41 15.76 +/- 1.11 0.012% * 2.3048% (0.97 0.02 0.02) = 0.000% QB ALA 110 - HN VAL 41 16.96 +/- 0.49 0.008% * 2.2591% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN VAL 41 14.50 +/- 0.30 0.020% * 0.7371% (0.31 0.02 0.02) = 0.000% HB2 LEU 80 - HN VAL 41 16.52 +/- 1.15 0.009% * 1.1625% (0.49 0.02 0.02) = 0.000% HB3 LEU 115 - HN VAL 41 15.67 +/- 0.68 0.013% * 0.4182% (0.18 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 7 structures by 0.13 A, kept. Peak 1028 (1.28, 9.02, 128.16 ppm): 7 chemical-shift based assignments, quality = 0.864, support = 1.42, residual support = 8.8: QB ALA 34 - HN VAL 41 4.16 +/- 0.19 84.966% * 73.0862% (0.90 1.42 9.28) = 94.736% kept QG2 THR 39 - HN VAL 41 5.62 +/- 0.18 14.505% * 23.7644% (0.28 1.49 0.02) = 5.259% kept HG3 LYS+ 38 - HN VAL 41 10.28 +/- 0.61 0.414% * 0.6038% (0.53 0.02 0.02) = 0.004% QG2 ILE 56 - HN VAL 41 14.58 +/- 0.31 0.047% * 0.8334% (0.73 0.02 0.02) = 0.001% QG2 THR 23 - HN VAL 41 16.50 +/- 0.95 0.024% * 1.1375% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN VAL 41 15.50 +/- 0.26 0.032% * 0.2555% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN VAL 41 18.29 +/- 0.78 0.012% * 0.3191% (0.28 0.02 0.02) = 0.000% Distance limit 4.35 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 = 4.71, residual support = 18.2: QD2 LEU 40 - HN VAL 41 2.23 +/- 0.46 99.557% * 97.8453% (0.92 4.71 18.21) = 99.998% kept QD1 LEU 67 - HN VAL 41 7.79 +/- 0.83 0.130% * 0.4255% (0.95 0.02 0.02) = 0.001% QG2 ILE 103 - HN VAL 41 7.83 +/- 0.28 0.095% * 0.4458% (0.99 0.02 0.02) = 0.000% QD2 LEU 71 - HN VAL 41 7.54 +/- 0.38 0.120% * 0.2910% (0.65 0.02 2.75) = 0.000% QD1 ILE 103 - HN VAL 41 8.19 +/- 0.88 0.087% * 0.2367% (0.53 0.02 0.02) = 0.000% QG2 ILE 119 - HN VAL 41 12.73 +/- 0.52 0.005% * 0.1534% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 74 - HN VAL 41 15.70 +/- 0.45 0.001% * 0.4488% (1.00 0.02 0.02) = 0.000% HB VAL 75 - HN VAL 41 13.39 +/- 0.49 0.004% * 0.1534% (0.34 0.02 0.02) = 0.000% Distance limit 3.47 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 = 4.24, residual support = 68.9: QG1 VAL 41 - HN VAL 41 2.10 +/- 0.19 98.597% * 98.0848% (1.00 4.24 68.91) = 99.997% kept QG1 VAL 43 - HN VAL 41 5.53 +/- 0.27 0.336% * 0.4375% (0.95 0.02 1.83) = 0.002% QD2 LEU 104 - HN VAL 41 5.57 +/- 0.62 0.896% * 0.0915% (0.20 0.02 0.02) = 0.001% QD2 LEU 73 - HN VAL 41 6.70 +/- 0.79 0.130% * 0.2073% (0.45 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 41 8.85 +/- 1.20 0.026% * 0.2805% (0.61 0.02 0.02) = 0.000% QG2 VAL 18 - HN VAL 41 11.01 +/- 0.50 0.006% * 0.3534% (0.76 0.02 0.02) = 0.000% QD1 ILE 19 - HN VAL 41 10.69 +/- 0.94 0.007% * 0.1427% (0.31 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 41 15.33 +/- 0.44 0.001% * 0.2992% (0.65 0.02 0.02) = 0.000% QD1 ILE 56 - HN VAL 41 15.74 +/- 0.28 0.001% * 0.1030% (0.22 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.687, support = 4.05, residual support = 61.3: QG2 VAL 41 - HN VAL 41 3.71 +/- 0.18 63.250% * 68.2691% (0.73 4.38 68.91) = 80.461% kept QD2 LEU 98 - HN VAL 41 4.18 +/- 0.42 34.297% * 30.5568% (0.53 2.70 29.91) = 19.529% kept QD1 LEU 73 - HN VAL 41 7.03 +/- 0.46 1.443% * 0.1927% (0.45 0.02 0.02) = 0.005% QD2 LEU 63 - HN VAL 41 9.03 +/- 1.20 0.491% * 0.4212% (0.98 0.02 0.02) = 0.004% QD1 LEU 63 - HN VAL 41 8.76 +/- 0.57 0.433% * 0.1927% (0.45 0.02 0.02) = 0.002% QD1 LEU 80 - HN VAL 41 13.42 +/- 1.62 0.035% * 0.2261% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 41 13.80 +/- 0.57 0.025% * 0.0753% (0.18 0.02 0.02) = 0.000% QD2 LEU 80 - HN VAL 41 13.82 +/- 0.49 0.024% * 0.0663% (0.15 0.02 0.02) = 0.000% Distance limit 4.24 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 = 2.72, residual support = 2.72: QG2 VAL 70 - HN VAL 41 4.08 +/- 0.20 99.181% * 98.4490% (0.18 2.72 2.72) = 99.987% kept QG2 THR 118 - HN VAL 41 9.15 +/- 0.25 0.819% * 1.5510% (0.38 0.02 0.02) = 0.013% Distance limit 4.88 A violated in 0 structures by 0.00 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 = 32.7: HA VAL 70 - HN LEU 40 3.00 +/- 0.37 99.198% * 90.5299% (0.28 1.50 32.76) = 99.964% kept HB2 SER 37 - HN LEU 40 7.25 +/- 0.60 0.725% * 4.0076% (0.92 0.02 0.02) = 0.032% HA1 GLY 16 - HN LEU 40 10.82 +/- 1.55 0.075% * 4.2554% (0.98 0.02 0.02) = 0.004% HA GLN 116 - HN LEU 40 18.58 +/- 0.36 0.002% * 1.2071% (0.28 0.02 0.02) = 0.000% Distance limit 4.58 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 = 3.98, residual support = 24.1: HB THR 39 - HN LEU 40 3.78 +/- 0.10 95.878% * 95.0472% (0.41 3.98 24.15) = 99.984% kept HB3 SER 37 - HN LEU 40 6.45 +/- 0.13 3.965% * 0.3232% (0.28 0.02 0.02) = 0.014% HA GLN 30 - HN LEU 40 11.62 +/- 0.50 0.118% * 1.0996% (0.95 0.02 0.02) = 0.001% QB SER 13 - HN LEU 40 15.77 +/- 2.50 0.032% * 0.5211% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN LEU 40 23.82 +/- 0.66 0.002% * 0.8883% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HN LEU 40 21.00 +/- 0.27 0.003% * 0.3232% (0.28 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 40 24.43 +/- 0.41 0.001% * 0.6581% (0.57 0.02 0.02) = 0.000% HD3 PRO 52 - HN LEU 40 27.38 +/- 0.76 0.001% * 1.1394% (0.98 0.02 0.02) = 0.000% Distance limit 4.54 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 = 1.44, residual support = 14.3: QE LYS+ 99 - HN LEU 40 2.48 +/- 0.62 99.804% * 92.3842% (0.57 1.44 14.35) = 99.997% kept HB2 PHE 97 - HN LEU 40 10.04 +/- 0.36 0.058% * 2.1942% (0.97 0.02 1.72) = 0.001% QE LYS+ 38 - HN LEU 40 9.17 +/- 0.58 0.101% * 0.7017% (0.31 0.02 0.02) = 0.001% HB3 TRP 27 - HN LEU 40 15.75 +/- 0.55 0.006% * 2.2286% (0.98 0.02 0.02) = 0.000% QE LYS+ 106 - HN LEU 40 14.95 +/- 0.89 0.009% * 1.2872% (0.57 0.02 0.02) = 0.000% HB3 PHE 60 - HN LEU 40 14.70 +/- 0.41 0.009% * 0.8533% (0.38 0.02 0.02) = 0.000% QE LYS+ 102 - HN LEU 40 12.97 +/- 0.80 0.013% * 0.3508% (0.15 0.02 0.02) = 0.000% Distance limit 4.76 A violated in 0 structures by 0.00 A, kept. Peak 1036 (1.93, 8.88, 128.13 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 5.06, residual support = 106.8: O HB2 LEU 40 - HN LEU 40 2.31 +/- 0.22 99.993% * 98.9100% (0.97 5.06 106.85) = 100.000% kept HB3 MET 96 - HN LEU 40 13.75 +/- 0.29 0.003% * 0.3741% (0.92 0.02 0.02) = 0.000% HB3 GLU- 14 - HN LEU 40 16.37 +/- 1.55 0.001% * 0.2622% (0.65 0.02 0.02) = 0.000% HB VAL 18 - HN LEU 40 13.89 +/- 1.46 0.003% * 0.0902% (0.22 0.02 0.02) = 0.000% HG3 MET 11 - HN LEU 40 22.61 +/- 2.09 0.000% * 0.1817% (0.45 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN LEU 40 28.13 +/- 0.37 0.000% * 0.1817% (0.45 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.639, support = 4.8, residual support = 106.8: O HB3 LEU 40 - HN LEU 40 2.60 +/- 0.22 93.805% * 34.2180% (0.61 4.68 106.85) = 89.824% kept HG LEU 40 - HN LEU 40 4.24 +/- 0.07 5.630% * 64.5728% (0.92 5.81 106.85) = 10.174% kept HG LEU 67 - HN LEU 40 8.36 +/- 1.23 0.125% * 0.2361% (0.98 0.02 0.02) = 0.001% HB3 LEU 67 - HN LEU 40 6.90 +/- 0.92 0.374% * 0.0372% (0.15 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 40 9.71 +/- 0.30 0.039% * 0.1080% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 40 12.18 +/- 1.11 0.012% * 0.1364% (0.57 0.02 0.02) = 0.000% QB ALA 120 - HN LEU 40 14.36 +/- 0.42 0.004% * 0.2012% (0.84 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 40 12.64 +/- 1.03 0.009% * 0.0670% (0.28 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 40 17.69 +/- 0.59 0.001% * 0.2223% (0.92 0.02 0.02) = 0.000% HG LEU 115 - HN LEU 40 18.70 +/- 1.22 0.001% * 0.2012% (0.84 0.02 0.02) = 0.000% Distance limit 3.35 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 = 0.278, support = 3.74, residual support = 24.1: QG2 THR 39 - HN LEU 40 2.29 +/- 0.22 98.725% * 93.4497% (0.28 3.74 24.15) = 99.978% kept QB ALA 34 - HN LEU 40 4.91 +/- 0.22 1.233% * 1.6135% (0.90 0.02 0.02) = 0.022% HG3 LYS+ 38 - HN LEU 40 8.62 +/- 0.23 0.041% * 0.9465% (0.53 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 40 16.59 +/- 0.40 0.001% * 1.3064% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HN LEU 40 18.64 +/- 0.94 0.000% * 1.7831% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HN LEU 40 18.56 +/- 0.24 0.000% * 0.4005% (0.22 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 40 21.64 +/- 0.73 0.000% * 0.5002% (0.28 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.841, support = 1.47, residual support = 31.3: QG1 VAL 70 - HN LEU 40 3.17 +/- 0.71 91.768% * 62.6254% (0.84 1.50 32.76) = 95.679% kept QD1 LEU 71 - HN LEU 40 6.37 +/- 0.81 7.508% * 34.4967% (0.98 0.70 0.02) = 4.312% kept HB3 LEU 104 - HN LEU 40 8.55 +/- 0.46 0.464% * 0.9228% (0.92 0.02 0.02) = 0.007% QD1 LEU 123 - HN LEU 40 11.88 +/- 0.82 0.070% * 0.9799% (0.98 0.02 0.02) = 0.001% QG1 VAL 18 - HN LEU 40 11.78 +/- 0.78 0.083% * 0.7259% (0.73 0.02 0.02) = 0.001% HB3 LEU 63 - HN LEU 40 10.23 +/- 0.57 0.108% * 0.2493% (0.25 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 1 structures by 0.03 A, kept. Peak 1040 (0.97, 8.88, 128.13 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 5.13, residual support = 106.7: QD2 LEU 40 - HN LEU 40 4.16 +/- 0.11 86.485% * 96.6249% (0.53 5.14 106.85) = 99.908% kept QD2 LEU 71 - HN LEU 40 6.50 +/- 0.68 7.323% * 0.7007% (0.98 0.02 0.02) = 0.061% QD1 LEU 67 - HN LEU 40 6.83 +/- 0.81 5.588% * 0.4047% (0.57 0.02 0.02) = 0.027% QD1 ILE 103 - HN LEU 40 11.77 +/- 0.95 0.207% * 0.6599% (0.92 0.02 0.02) = 0.002% QG2 ILE 103 - HN LEU 40 11.02 +/- 0.45 0.269% * 0.4910% (0.69 0.02 0.02) = 0.002% QG2 ILE 119 - HN LEU 40 12.62 +/- 0.58 0.115% * 0.5463% (0.76 0.02 0.02) = 0.001% HG3 LYS+ 74 - HN LEU 40 17.80 +/- 0.63 0.014% * 0.5724% (0.80 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.01 A, kept. Peak 1041 (0.20, 8.88, 128.13 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 5.95, residual support = 32.8: QG2 VAL 70 - HN LEU 40 3.31 +/- 0.22 100.000% *100.0000% (0.57 5.95 32.76) = 100.000% kept Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 1042 (4.11, 7.75, 114.55 ppm): 7 chemical-shift based assignments, quality = 0.223, support = 2.0, residual support = 7.97: HA ALA 34 - HN THR 39 2.61 +/- 0.21 99.473% * 83.8885% (0.22 2.00 7.97) = 99.981% kept HA GLU- 36 - HN THR 39 6.38 +/- 0.09 0.516% * 3.0172% (0.80 0.02 0.02) = 0.019% HA ASN 28 - HN THR 39 12.13 +/- 0.25 0.010% * 1.4142% (0.38 0.02 0.02) = 0.000% HA ALA 124 - HN THR 39 18.88 +/- 1.37 0.001% * 3.6364% (0.97 0.02 0.02) = 0.000% HA LYS+ 81 - HN THR 39 23.87 +/- 0.49 0.000% * 3.3792% (0.90 0.02 0.02) = 0.000% HA LEU 115 - HN THR 39 20.76 +/- 0.30 0.000% * 1.2853% (0.34 0.02 0.02) = 0.000% HA ARG+ 54 - HN THR 39 29.77 +/- 0.30 0.000% * 3.3792% (0.90 0.02 0.02) = 0.000% Distance limit 4.32 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 = 0.852, support = 2.52, residual support = 6.84: HA SER 37 - HN THR 39 4.23 +/- 0.06 81.504% * 49.2117% (0.90 2.37 3.07) = 82.113% kept HA LEU 40 - HN THR 39 5.45 +/- 0.10 17.963% * 48.6312% (0.65 3.24 24.15) = 17.884% kept HA GLU- 15 - HN THR 39 12.42 +/- 1.51 0.177% * 0.3871% (0.84 0.02 0.02) = 0.001% HA VAL 42 - HN THR 39 10.92 +/- 0.14 0.274% * 0.1581% (0.34 0.02 0.02) = 0.001% HA GLN 17 - HN THR 39 15.21 +/- 0.84 0.040% * 0.4156% (0.90 0.02 0.02) = 0.000% HA SER 13 - HN THR 39 16.40 +/- 2.29 0.034% * 0.3871% (0.84 0.02 0.02) = 0.000% HA PRO 58 - HN THR 39 22.30 +/- 0.28 0.004% * 0.3711% (0.80 0.02 0.02) = 0.000% HA THR 46 - HN THR 39 23.09 +/- 0.30 0.003% * 0.4383% (0.95 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1044 (3.84, 7.75, 114.55 ppm): 8 chemical-shift based assignments, quality = 0.371, support = 2.84, residual support = 24.2: O HB THR 39 - HN THR 39 2.64 +/- 0.12 47.110% * 69.0665% (0.41 3.26 33.37) = 69.644% kept HB3 SER 37 - HN THR 39 2.59 +/- 0.12 52.861% * 26.8287% (0.28 1.87 3.07) = 30.355% kept HA GLN 30 - HN THR 39 9.29 +/- 0.42 0.026% * 0.9749% (0.95 0.02 0.02) = 0.001% QB SER 13 - HN THR 39 15.24 +/- 2.77 0.003% * 0.4621% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HN THR 39 23.14 +/- 0.73 0.000% * 0.7876% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HN THR 39 22.68 +/- 0.35 0.000% * 0.2865% (0.28 0.02 0.02) = 0.000% HB2 CYS 53 - HN THR 39 27.26 +/- 0.37 0.000% * 0.5835% (0.57 0.02 0.02) = 0.000% HD3 PRO 52 - HN THR 39 30.00 +/- 0.72 0.000% * 1.0102% (0.98 0.02 0.02) = 0.000% Distance limit 3.10 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 = 0.802, support = 2.9, residual support = 17.2: QB ALA 34 - HN THR 39 3.49 +/- 0.15 55.514% * 24.3885% (1.00 2.00 7.97) = 55.737% kept QG2 THR 39 - HN THR 39 3.69 +/- 0.06 39.561% * 20.4125% (0.49 3.43 33.37) = 33.244% kept HG3 LYS+ 38 - HN THR 39 5.28 +/- 0.32 4.903% * 54.5940% (0.76 5.85 15.25) = 11.019% kept QG2 THR 23 - HN THR 39 17.69 +/- 0.99 0.004% * 0.2120% (0.87 0.02 0.02) = 0.000% HG13 ILE 19 - HN THR 39 13.77 +/- 0.67 0.015% * 0.0484% (0.20 0.02 0.02) = 0.000% QG2 ILE 56 - HN THR 39 19.29 +/- 0.32 0.002% * 0.2256% (0.92 0.02 0.02) = 0.000% QB ALA 91 - HN THR 39 23.32 +/- 0.67 0.001% * 0.1190% (0.49 0.02 0.02) = 0.000% Distance limit 3.44 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 = 209.0: O HA LYS+ 38 - HN LYS+ 38 2.22 +/- 0.00 99.374% * 99.2574% (0.80 6.07 209.01) = 99.999% kept HA GLU- 100 - HN LYS+ 38 5.49 +/- 0.65 0.625% * 0.2312% (0.57 0.02 0.02) = 0.001% HA VAL 83 - HN LYS+ 38 20.29 +/- 0.71 0.000% * 0.2148% (0.53 0.02 0.02) = 0.000% HA VAL 24 - HN LYS+ 38 18.21 +/- 0.20 0.000% * 0.1135% (0.28 0.02 0.02) = 0.000% HD2 PRO 58 - HN LYS+ 38 27.45 +/- 0.26 0.000% * 0.1831% (0.45 0.02 0.02) = 0.000% Distance limit 3.00 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 = 209.0: O HB2 LYS+ 38 - HN LYS+ 38 3.69 +/- 0.23 99.798% * 99.0694% (1.00 5.07 209.01) = 100.000% kept HB VAL 70 - HN LYS+ 38 11.78 +/- 0.58 0.108% * 0.0773% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LYS+ 38 15.02 +/- 0.30 0.023% * 0.2837% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 38 13.40 +/- 0.36 0.047% * 0.1333% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HN LYS+ 38 16.23 +/- 1.52 0.017% * 0.0974% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HN LYS+ 38 19.27 +/- 0.34 0.005% * 0.1333% (0.34 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 38 27.70 +/- 0.73 0.001% * 0.2056% (0.53 0.02 0.02) = 0.000% Distance limit 4.04 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 = 209.0: O HB3 LYS+ 38 - HN LYS+ 38 3.76 +/- 0.21 96.486% * 97.9177% (0.90 5.20 209.01) = 99.996% kept QB LYS+ 33 - HN LYS+ 38 6.68 +/- 0.34 3.334% * 0.0830% (0.20 0.02 0.02) = 0.003% HB3 GLN 30 - HN LYS+ 38 11.00 +/- 0.27 0.162% * 0.4159% (0.99 0.02 0.02) = 0.001% QB LYS+ 106 - HN LYS+ 38 17.39 +/- 0.46 0.010% * 0.1431% (0.34 0.02 0.02) = 0.000% HG3 MET 11 - HN LYS+ 38 22.08 +/- 2.70 0.004% * 0.0934% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 38 26.33 +/- 0.31 0.001% * 0.3763% (0.90 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 38 27.47 +/- 0.31 0.001% * 0.3206% (0.76 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 38 28.86 +/- 0.50 0.001% * 0.4159% (0.99 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 38 24.07 +/- 0.56 0.001% * 0.1295% (0.31 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 38 27.56 +/- 0.86 0.001% * 0.1046% (0.25 0.02 0.02) = 0.000% Distance limit 4.38 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 = 209.0: HG2 LYS+ 38 - HN LYS+ 38 2.54 +/- 0.17 99.553% * 98.4019% (0.65 5.85 209.01) = 99.999% kept HG2 LYS+ 99 - HN LYS+ 38 6.47 +/- 0.52 0.415% * 0.2736% (0.53 0.02 0.02) = 0.001% HB2 LEU 31 - HN LYS+ 38 9.94 +/- 0.27 0.030% * 0.1158% (0.22 0.02 0.02) = 0.000% QB ALA 88 - HN LYS+ 38 19.79 +/- 0.59 0.000% * 0.4919% (0.95 0.02 0.02) = 0.000% QG2 THR 77 - HN LYS+ 38 21.40 +/- 0.41 0.000% * 0.4919% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HN LYS+ 38 18.26 +/- 0.96 0.001% * 0.0802% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 38 28.82 +/- 0.54 0.000% * 0.1446% (0.28 0.02 0.02) = 0.000% Distance limit 3.67 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 = 3.42, residual support = 25.5: O HB3 SER 37 - HN SER 37 2.56 +/- 0.10 98.365% * 97.1894% (0.99 3.42 25.49) = 99.991% kept HB THR 39 - HN SER 37 5.18 +/- 0.19 1.529% * 0.5685% (0.99 0.02 3.07) = 0.009% HA GLN 30 - HN SER 37 8.16 +/- 0.27 0.100% * 0.1135% (0.20 0.02 0.02) = 0.000% QB SER 13 - HN SER 37 15.09 +/- 2.92 0.006% * 0.5622% (0.98 0.02 0.02) = 0.000% HB THR 118 - HN SER 37 22.41 +/- 0.26 0.000% * 0.4165% (0.73 0.02 0.02) = 0.000% HB3 SER 82 - HN SER 37 22.83 +/- 0.83 0.000% * 0.4383% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HN SER 37 24.18 +/- 0.43 0.000% * 0.5685% (0.99 0.02 0.02) = 0.000% HD3 PRO 52 - HN SER 37 31.85 +/- 0.75 0.000% * 0.1430% (0.25 0.02 0.02) = 0.000% Distance limit 3.61 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 = 3.71, residual support = 19.2: QB GLU- 36 - HN SER 37 3.44 +/- 0.22 98.782% * 98.3026% (1.00 3.71 19.20) = 99.998% kept HG3 GLU- 100 - HN SER 37 8.02 +/- 1.20 1.108% * 0.0927% (0.18 0.02 0.02) = 0.001% HB3 GLU- 29 - HN SER 37 11.55 +/- 0.44 0.077% * 0.4591% (0.87 0.02 0.02) = 0.000% HG3 GLU- 29 - HN SER 37 13.32 +/- 0.22 0.031% * 0.2576% (0.49 0.02 0.02) = 0.000% HB3 GLU- 79 - HN SER 37 22.82 +/- 0.66 0.001% * 0.5245% (0.99 0.02 0.02) = 0.000% HB2 GLN 90 - HN SER 37 27.48 +/- 0.83 0.000% * 0.3635% (0.69 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.01 A, kept. Peak 1053 (1.30, 7.91, 112.05 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 4.12, residual support = 8.5: HG2 LYS+ 38 - HN SER 37 4.48 +/- 0.06 97.177% * 97.0676% (0.38 4.12 8.50) = 99.989% kept HG2 LYS+ 99 - HN SER 37 8.23 +/- 0.54 2.767% * 0.3490% (0.28 0.02 0.02) = 0.010% QG2 THR 23 - HN SER 37 17.00 +/- 1.03 0.036% * 0.4281% (0.34 0.02 0.02) = 0.000% QG2 THR 77 - HN SER 37 21.10 +/- 0.41 0.009% * 1.2440% (0.99 0.02 0.02) = 0.000% QB ALA 88 - HN SER 37 20.15 +/- 0.55 0.012% * 0.9114% (0.73 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1054 (2.93, 7.76, 119.36 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.05, residual support = 45.5: HB2 ASN 35 - HN GLU- 36 3.23 +/- 0.08 93.267% * 97.9497% (0.65 6.05 45.51) = 99.968% kept QE LYS+ 33 - HN GLU- 36 5.68 +/- 1.04 6.665% * 0.4340% (0.87 0.02 0.02) = 0.032% HB2 ASN 28 - HN GLU- 36 10.91 +/- 0.33 0.065% * 0.4733% (0.95 0.02 0.02) = 0.000% HB2 ASP- 86 - HN GLU- 36 18.67 +/- 0.68 0.003% * 0.4733% (0.95 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 36 21.33 +/- 1.57 0.001% * 0.4992% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 36 26.99 +/- 0.56 0.000% * 0.1707% (0.34 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 1055 (2.47, 7.76, 119.36 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.85, residual support = 82.8: HG2 GLU- 36 - HN GLU- 36 3.10 +/- 0.40 99.993% * 99.4348% (0.97 4.85 82.79) = 100.000% kept HG3 MET 96 - HN GLU- 36 16.12 +/- 0.50 0.007% * 0.3402% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HN GLU- 36 25.00 +/- 0.58 0.000% * 0.1595% (0.38 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 36 30.97 +/- 0.34 0.000% * 0.0656% (0.15 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 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 2.11 +/- 0.07 99.953% * 99.1708% (0.90 7.31 82.79) = 100.000% kept HG3 GLU- 100 - HN GLU- 36 8.74 +/- 1.31 0.036% * 0.1135% (0.38 0.02 0.02) = 0.000% HB3 GLU- 29 - HN GLU- 36 10.45 +/- 0.37 0.007% * 0.1834% (0.61 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLU- 36 11.82 +/- 0.33 0.003% * 0.0754% (0.25 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 36 22.14 +/- 0.70 0.000% * 0.2860% (0.95 0.02 0.02) = 0.000% HB VAL 24 - HN GLU- 36 17.70 +/- 0.31 0.000% * 0.0467% (0.15 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 36 26.87 +/- 0.88 0.000% * 0.1243% (0.41 0.02 0.02) = 0.000% Distance limit 3.07 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 = 4.85, residual support = 82.8: HG3 GLU- 36 - HN GLU- 36 3.87 +/- 0.04 99.748% * 97.3219% (0.65 4.85 82.79) = 99.999% kept QG GLU- 15 - HN GLU- 36 12.13 +/- 1.68 0.167% * 0.2781% (0.45 0.02 0.02) = 0.000% QG GLU- 14 - HN GLU- 36 15.27 +/- 2.04 0.037% * 0.1915% (0.31 0.02 0.02) = 0.000% QB MET 11 - HN GLU- 36 18.87 +/- 2.50 0.012% * 0.5563% (0.90 0.02 0.02) = 0.000% HB3 PHE 72 - HN GLU- 36 15.69 +/- 0.49 0.023% * 0.1547% (0.25 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 36 19.22 +/- 0.38 0.007% * 0.2116% (0.34 0.02 0.02) = 0.000% HB2 GLU- 79 - HN GLU- 36 23.28 +/- 0.74 0.002% * 0.3020% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN GLU- 36 24.62 +/- 0.47 0.002% * 0.3512% (0.57 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 36 22.84 +/- 1.28 0.003% * 0.1228% (0.20 0.02 0.02) = 0.000% HG2 MET 92 - HN GLU- 36 30.39 +/- 0.87 0.000% * 0.4013% (0.65 0.02 0.02) = 0.000% HG2 PRO 52 - HN GLU- 36 31.28 +/- 0.49 0.000% * 0.1086% (0.18 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1058 (3.55, 6.53, 110.12 ppm): 3 chemical-shift based assignments, quality = 0.215, support = 0.02, residual support = 0.02: HA2 GLY 101 - HD22 ASN 35 5.76 +/- 1.84 98.308% * 14.8773% (0.20 0.02 0.02) = 95.308% kept HB2 TRP 27 - HD22 ASN 35 13.61 +/- 0.99 1.669% * 42.5614% (0.57 0.02 0.02) = 4.628% kept HD2 PRO 93 - HD22 ASN 35 27.69 +/- 1.02 0.023% * 42.5614% (0.57 0.02 0.02) = 0.064% Distance limit 4.85 A violated in 11 structures by 1.24 A, eliminated. Peak unassigned. Peak 1059 (2.94, 6.53, 110.12 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 3.58, residual support = 54.1: O HB2 ASN 35 - HD22 ASN 35 3.58 +/- 0.15 99.490% * 97.2748% (0.76 3.58 54.15) = 99.997% kept QE LYS+ 33 - HD22 ASN 35 10.09 +/- 1.27 0.312% * 0.5428% (0.76 0.02 0.65) = 0.002% HB2 ASN 28 - HD22 ASN 35 10.38 +/- 0.73 0.178% * 0.6160% (0.87 0.02 0.02) = 0.001% HB2 ASP- 86 - HD22 ASN 35 15.30 +/- 1.30 0.017% * 0.7039% (0.99 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 35 24.22 +/- 1.35 0.001% * 0.6854% (0.96 0.02 0.02) = 0.000% HB2 ASP- 78 - HD22 ASN 35 26.63 +/- 1.09 0.001% * 0.1771% (0.25 0.02 0.02) = 0.000% Distance limit 4.47 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 = 0.764, support = 1.66, residual support = 6.93: HA GLN 32 - HD21 ASN 35 3.56 +/- 0.38 97.946% * 90.8314% (0.76 1.66 6.93) = 99.976% kept HA LYS+ 33 - HD21 ASN 35 7.26 +/- 0.20 1.604% * 0.9848% (0.69 0.02 0.65) = 0.018% HA GLU- 29 - HD21 ASN 35 9.00 +/- 0.50 0.402% * 1.1975% (0.83 0.02 0.02) = 0.005% HA VAL 70 - HD21 ASN 35 13.88 +/- 0.50 0.032% * 0.5381% (0.38 0.02 0.02) = 0.000% HB2 SER 82 - HD21 ASN 35 18.70 +/- 1.94 0.006% * 1.3234% (0.92 0.02 0.02) = 0.000% HA VAL 18 - HD21 ASN 35 18.40 +/- 1.08 0.006% * 1.2436% (0.87 0.02 0.02) = 0.000% HA ALA 88 - HD21 ASN 35 20.89 +/- 1.49 0.003% * 1.1480% (0.80 0.02 0.02) = 0.000% HA SER 48 - HD21 ASN 35 28.64 +/- 1.41 0.000% * 1.3836% (0.96 0.02 0.02) = 0.000% HA GLN 116 - HD21 ASN 35 27.93 +/- 0.86 0.000% * 0.5381% (0.38 0.02 0.02) = 0.000% HD2 PRO 52 - HD21 ASN 35 30.57 +/- 1.37 0.000% * 0.8117% (0.57 0.02 0.02) = 0.000% Distance limit 4.62 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 = 3.58, residual support = 54.1: O HB2 ASN 35 - HD21 ASN 35 2.41 +/- 0.33 99.846% * 96.3139% (0.61 3.58 54.15) = 99.999% kept QE LYS+ 33 - HD21 ASN 35 8.81 +/- 1.37 0.116% * 0.7946% (0.90 0.02 0.65) = 0.001% HB2 ASN 28 - HD21 ASN 35 9.15 +/- 0.90 0.036% * 0.8551% (0.96 0.02 0.02) = 0.000% HB2 ASP- 86 - HD21 ASN 35 15.23 +/- 1.52 0.002% * 0.8179% (0.92 0.02 0.02) = 0.000% QE LYS+ 65 - HD21 ASN 35 23.47 +/- 1.46 0.000% * 0.8860% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HD21 ASN 35 25.80 +/- 1.33 0.000% * 0.3325% (0.38 0.02 0.02) = 0.000% Distance limit 4.14 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 = 0.657, support = 4.02, residual support = 42.0: O HA GLN 32 - HN GLN 32 2.74 +/- 0.03 85.229% * 76.9543% (0.65 4.15 43.61) = 96.218% kept HA GLU- 29 - HN GLN 32 3.77 +/- 0.15 13.006% * 19.7612% (0.92 0.75 0.02) = 3.770% kept HA LYS+ 33 - HN GLN 32 5.25 +/- 0.07 1.751% * 0.4588% (0.80 0.02 12.56) = 0.012% HA VAL 70 - HN GLN 32 13.03 +/- 0.41 0.008% * 0.2789% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HN GLN 32 14.72 +/- 0.75 0.004% * 0.5420% (0.95 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 32 16.18 +/- 1.12 0.002% * 0.5616% (0.98 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 32 20.15 +/- 0.47 0.001% * 0.3936% (0.69 0.02 0.02) = 0.000% HA SER 48 - HN GLN 32 24.52 +/- 0.73 0.000% * 0.5138% (0.90 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 32 27.25 +/- 0.31 0.000% * 0.2789% (0.49 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 32 27.47 +/- 0.64 0.000% * 0.2569% (0.45 0.02 0.02) = 0.000% Distance limit 3.30 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 = 5.84, residual support = 159.8: O HA LYS+ 33 - HN LYS+ 33 2.86 +/- 0.01 96.487% * 98.0809% (0.87 5.84 159.82) = 99.990% kept HA GLU- 29 - HN LYS+ 33 5.13 +/- 0.20 2.951% * 0.2813% (0.73 0.02 0.02) = 0.009% HB2 SER 37 - HN LYS+ 33 7.19 +/- 0.83 0.519% * 0.1886% (0.49 0.02 0.02) = 0.001% HA VAL 70 - HN LYS+ 33 11.20 +/- 0.36 0.027% * 0.3874% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 33 13.59 +/- 0.79 0.009% * 0.2661% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HN LYS+ 33 15.06 +/- 1.16 0.005% * 0.0767% (0.20 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 33 18.49 +/- 1.08 0.001% * 0.2350% (0.61 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 33 26.67 +/- 0.36 0.000% * 0.3874% (1.00 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 33 25.17 +/- 0.66 0.000% * 0.0966% (0.25 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.706, support = 2.08, residual support = 8.84: HA THR 26 - HN GLU- 29 3.07 +/- 0.08 64.011% * 39.1714% (0.95 0.98 2.20) = 68.416% kept O HA ASN 28 - HN GLU- 29 3.60 +/- 0.02 24.272% * 37.6851% (0.18 5.08 29.38) = 24.958% kept HA GLU- 25 - HN GLU- 29 4.10 +/- 0.17 11.661% * 20.8227% (0.22 2.21 0.16) = 6.625% kept HA ALA 34 - HN GLU- 29 11.09 +/- 0.16 0.029% * 0.2616% (0.31 0.02 0.02) = 0.000% HA ILE 19 - HN GLU- 29 12.48 +/- 0.50 0.014% * 0.3484% (0.41 0.02 0.02) = 0.000% HA1 GLY 101 - HN GLU- 29 13.61 +/- 2.11 0.012% * 0.4126% (0.49 0.02 0.02) = 0.000% HA CYS 53 - HN GLU- 29 24.18 +/- 0.47 0.000% * 0.5822% (0.69 0.02 0.02) = 0.000% HA GLU- 114 - HN GLU- 29 27.99 +/- 0.55 0.000% * 0.5483% (0.65 0.02 0.02) = 0.000% HA LEU 115 - HN GLU- 29 24.57 +/- 0.44 0.000% * 0.1677% (0.20 0.02 0.02) = 0.000% Distance limit 3.71 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 = 3.37, residual support = 77.0: O HB2 ASN 28 - HD22 ASN 28 3.41 +/- 0.04 99.261% * 97.6742% (0.95 3.37 77.04) = 99.996% kept HB2 ASP- 86 - HD22 ASN 28 8.76 +/- 0.38 0.359% * 0.5791% (0.95 0.02 0.02) = 0.002% QE LYS+ 33 - HD22 ASN 28 10.52 +/- 1.47 0.165% * 0.5310% (0.87 0.02 0.02) = 0.001% HB2 ASN 35 - HD22 ASN 28 9.60 +/- 0.38 0.205% * 0.3960% (0.65 0.02 0.02) = 0.001% HB2 ASP- 78 - HD22 ASN 28 16.40 +/- 0.43 0.008% * 0.2088% (0.34 0.02 0.02) = 0.000% QE LYS+ 65 - HD22 ASN 28 21.13 +/- 1.42 0.002% * 0.6108% (1.00 0.02 0.02) = 0.000% Distance limit 3.95 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 = 4.52, residual support = 160.8: O HG2 GLN 30 - HE21 GLN 30 3.09 +/- 0.49 99.643% * 99.2682% (0.61 4.52 160.81) = 99.998% kept HB3 ASN 28 - HE21 GLN 30 8.12 +/- 1.50 0.355% * 0.6050% (0.84 0.02 7.65) = 0.002% QE LYS+ 121 - HE21 GLN 30 20.09 +/- 1.23 0.002% * 0.1268% (0.18 0.02 0.02) = 0.000% Distance limit 3.98 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 = 4.21, residual support = 160.8: O HG2 GLN 30 - HE22 GLN 30 3.44 +/- 0.56 99.344% * 99.2155% (0.61 4.21 160.81) = 99.996% kept HB3 ASN 28 - HE22 GLN 30 8.37 +/- 0.77 0.652% * 0.6485% (0.84 0.02 7.65) = 0.004% QE LYS+ 121 - HE22 GLN 30 20.07 +/- 1.40 0.003% * 0.1360% (0.18 0.02 0.02) = 0.000% Distance limit 4.48 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 = 3.21, residual support = 77.0: O HB3 ASN 28 - HD22 ASN 28 3.10 +/- 0.07 98.785% * 98.5635% (0.90 3.21 77.04) = 99.991% kept HG2 GLN 30 - HD22 ASN 28 6.70 +/- 0.54 1.213% * 0.6828% (1.00 0.02 7.65) = 0.009% QE LYS+ 121 - HD22 ASN 28 21.69 +/- 1.09 0.001% * 0.4969% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD22 ASN 28 22.21 +/- 1.38 0.001% * 0.2568% (0.38 0.02 0.02) = 0.000% Distance limit 4.19 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 = 12.9: QG2 VAL 24 - HD22 ASN 28 3.57 +/- 0.16 99.987% * 97.3833% (0.97 1.30 12.94) = 100.000% kept QG1 VAL 107 - HD22 ASN 28 16.97 +/- 0.50 0.009% * 0.5807% (0.38 0.02 0.02) = 0.000% HG LEU 63 - HD22 ASN 28 20.57 +/- 1.22 0.003% * 1.3422% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD22 ASN 28 27.82 +/- 0.76 0.000% * 0.6937% (0.45 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.00 A, kept. Peak 1070 (4.01, 8.29, 121.00 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 5.98, residual support = 88.1: O HA GLU- 29 - HN GLU- 29 2.70 +/- 0.01 99.694% * 97.8546% (0.84 5.98 88.13) = 100.000% kept HA LYS+ 33 - HN GLU- 29 9.24 +/- 0.15 0.062% * 0.3704% (0.95 0.02 0.02) = 0.000% HA GLN 32 - HN GLU- 29 7.50 +/- 0.16 0.220% * 0.0604% (0.15 0.02 0.02) = 0.000% HB2 SER 82 - HN GLU- 29 12.90 +/- 1.00 0.010% * 0.2843% (0.73 0.02 0.02) = 0.000% HA VAL 18 - HN GLU- 29 14.42 +/- 0.59 0.004% * 0.3135% (0.80 0.02 0.02) = 0.000% HA VAL 70 - HN GLU- 29 15.86 +/- 0.51 0.002% * 0.3838% (0.98 0.02 0.02) = 0.000% HB2 SER 37 - HN GLU- 29 13.67 +/- 0.86 0.006% * 0.1470% (0.38 0.02 0.02) = 0.000% HA SER 48 - HN GLU- 29 21.17 +/- 0.68 0.000% * 0.1336% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HN GLU- 29 18.93 +/- 0.28 0.001% * 0.0686% (0.18 0.02 0.02) = 0.000% HA GLN 116 - HN GLU- 29 28.19 +/- 0.47 0.000% * 0.3838% (0.98 0.02 0.02) = 0.000% Distance limit 3.62 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 = 5.21, residual support = 29.4: HB2 ASN 28 - HN GLU- 29 2.69 +/- 0.14 99.680% * 98.5108% (0.97 5.21 29.38) = 99.999% kept QE LYS+ 33 - HN GLU- 29 8.30 +/- 1.75 0.253% * 0.3513% (0.90 0.02 0.02) = 0.001% HB2 ASN 35 - HN GLU- 29 9.47 +/- 0.21 0.055% * 0.2376% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - HN GLU- 29 12.73 +/- 0.39 0.009% * 0.3616% (0.92 0.02 0.02) = 0.000% QE LYS+ 65 - HN GLU- 29 20.73 +/- 1.60 0.001% * 0.3917% (1.00 0.02 0.02) = 0.000% HB2 ASP- 78 - HN GLU- 29 17.83 +/- 0.54 0.001% * 0.1470% (0.38 0.02 0.02) = 0.000% Distance limit 3.71 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 = 0.73, support = 5.2, residual support = 25.7: HB3 ASN 28 - HN GLU- 29 4.01 +/- 0.11 64.549% * 47.5777% (0.65 5.59 29.38) = 62.491% kept HG2 GLN 30 - HN GLU- 29 4.47 +/- 0.39 35.447% * 52.0033% (0.87 4.56 19.69) = 37.509% kept QE LYS+ 121 - HN GLU- 29 23.63 +/- 1.15 0.002% * 0.2488% (0.95 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLU- 29 23.35 +/- 1.21 0.002% * 0.1702% (0.65 0.02 0.02) = 0.000% Distance limit 4.06 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 = 5.59, residual support = 88.1: HG2 GLU- 29 - HN GLU- 29 3.58 +/- 0.32 86.118% * 97.8331% (0.57 5.59 88.13) = 99.972% kept QG GLN 32 - HN GLU- 29 5.49 +/- 1.18 13.835% * 0.1718% (0.28 0.02 0.02) = 0.028% HB3 ASP- 86 - HN GLU- 29 13.44 +/- 0.50 0.034% * 0.2540% (0.41 0.02 0.02) = 0.000% HB3 PHE 45 - HN GLU- 29 16.36 +/- 0.33 0.010% * 0.6125% (0.99 0.02 0.02) = 0.000% HB VAL 107 - HN GLU- 29 21.53 +/- 0.76 0.002% * 0.5161% (0.84 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLU- 29 25.37 +/- 1.12 0.001% * 0.6125% (0.99 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1075 (4.15, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.657, support = 3.53, residual support = 6.69: HA ASN 28 - HN GLN 30 4.02 +/- 0.11 45.860% * 51.3934% (0.45 4.61 7.65) = 59.534% kept HA THR 26 - HN GLN 30 4.22 +/- 0.12 34.250% * 46.7537% (0.97 1.95 5.29) = 40.448% kept HA1 GLY 101 - HN LYS+ 99 4.81 +/- 0.60 18.810% * 0.0273% (0.05 0.02 1.43) = 0.013% HA ALA 34 - HN GLN 30 8.71 +/- 0.23 0.446% * 0.3216% (0.65 0.02 0.28) = 0.004% HA1 GLY 101 - HN GLN 30 12.65 +/- 2.02 0.066% * 0.4152% (0.84 0.02 0.02) = 0.001% HA ILE 19 - HN GLN 30 10.47 +/- 0.53 0.154% * 0.0767% (0.15 0.02 1.70) = 0.000% HA ALA 34 - HN LYS+ 99 9.22 +/- 0.32 0.316% * 0.0211% (0.04 0.02 0.02) = 0.000% HA ASN 28 - HN LYS+ 99 12.14 +/- 0.62 0.062% * 0.0146% (0.03 0.02 0.02) = 0.000% HA LEU 115 - HN GLN 30 22.67 +/- 0.45 0.001% * 0.2420% (0.49 0.02 0.02) = 0.000% HA GLU- 114 - HN GLN 30 26.25 +/- 0.54 0.001% * 0.4703% (0.95 0.02 0.02) = 0.000% HA CYS 53 - HN GLN 30 22.84 +/- 0.45 0.001% * 0.1696% (0.34 0.02 0.02) = 0.000% HA THR 26 - HN LYS+ 99 17.55 +/- 0.56 0.007% * 0.0315% (0.06 0.02 0.02) = 0.000% HA GLU- 114 - HN LYS+ 99 17.72 +/- 0.52 0.006% * 0.0309% (0.06 0.02 0.02) = 0.000% HA LEU 115 - HN LYS+ 99 15.98 +/- 0.35 0.012% * 0.0159% (0.03 0.02 0.02) = 0.000% HA ILE 19 - HN LYS+ 99 18.16 +/- 0.37 0.005% * 0.0050% (0.01 0.02 0.02) = 0.000% HA CYS 53 - HN LYS+ 99 23.15 +/- 0.21 0.001% * 0.0111% (0.02 0.02 0.02) = 0.000% Distance limit 4.31 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 = 5.83, residual support = 19.7: O HA GLU- 29 - HN GLN 30 3.58 +/- 0.03 96.215% * 97.7325% (1.00 5.83 19.69) = 99.993% kept HA LYS+ 33 - HN GLN 30 7.54 +/- 0.13 1.113% * 0.3291% (0.98 0.02 0.02) = 0.004% HA GLN 32 - HN GLN 30 6.84 +/- 0.10 1.993% * 0.1260% (0.38 0.02 1.58) = 0.003% HA VAL 18 - HN GLN 30 12.02 +/- 0.63 0.072% * 0.3328% (0.99 0.02 0.02) = 0.000% HA VAL 70 - HN GLN 30 13.11 +/- 0.53 0.041% * 0.2566% (0.76 0.02 0.02) = 0.000% HB2 SER 82 - HN GLN 30 14.59 +/- 1.05 0.023% * 0.3241% (0.97 0.02 0.02) = 0.000% HB2 SER 37 - HN GLN 30 11.38 +/- 0.83 0.106% * 0.0518% (0.15 0.02 0.02) = 0.000% HA VAL 70 - HN LYS+ 99 10.17 +/- 0.15 0.185% * 0.0169% (0.05 0.02 0.02) = 0.000% HA LYS+ 33 - HN LYS+ 99 13.01 +/- 0.41 0.043% * 0.0216% (0.06 0.02 0.02) = 0.000% HA GLN 32 - HN LYS+ 99 11.51 +/- 0.62 0.093% * 0.0083% (0.02 0.02 0.02) = 0.000% HA ALA 88 - HN GLN 30 19.17 +/- 0.37 0.004% * 0.1380% (0.41 0.02 0.02) = 0.000% HA SER 48 - HN GLN 30 20.86 +/- 0.68 0.003% * 0.2172% (0.65 0.02 0.02) = 0.000% HA GLU- 29 - HN LYS+ 99 15.43 +/- 0.61 0.015% * 0.0220% (0.07 0.02 0.02) = 0.000% HA VAL 18 - HN LYS+ 99 15.88 +/- 0.56 0.013% * 0.0219% (0.07 0.02 0.02) = 0.000% HB2 SER 37 - HN LYS+ 99 12.26 +/- 0.43 0.061% * 0.0034% (0.01 0.02 0.02) = 0.000% HA GLN 116 - HN GLN 30 26.05 +/- 0.49 0.001% * 0.2566% (0.76 0.02 0.02) = 0.000% HA ALA 88 - HN LYS+ 99 17.08 +/- 0.38 0.008% * 0.0091% (0.03 0.02 0.02) = 0.000% HD2 PRO 52 - HN GLN 30 24.39 +/- 0.65 0.001% * 0.0748% (0.22 0.02 0.02) = 0.000% HB2 SER 82 - HN LYS+ 99 20.13 +/- 1.07 0.003% * 0.0213% (0.06 0.02 0.02) = 0.000% HA GLN 116 - HN LYS+ 99 19.26 +/- 0.47 0.004% * 0.0169% (0.05 0.02 0.02) = 0.000% HA SER 48 - HN LYS+ 99 26.21 +/- 0.40 0.001% * 0.0143% (0.04 0.02 0.02) = 0.000% HD2 PRO 52 - HN LYS+ 99 25.67 +/- 0.45 0.001% * 0.0049% (0.01 0.02 0.02) = 0.000% Distance limit 4.14 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 = 6.35, residual support = 160.8: O HA GLN 30 - HN GLN 30 2.84 +/- 0.01 99.774% * 98.6009% (0.92 6.35 160.81) = 100.000% kept HB THR 39 - HN GLN 30 10.46 +/- 0.58 0.043% * 0.1509% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - HN GLN 30 10.39 +/- 0.26 0.042% * 0.1039% (0.31 0.02 0.02) = 0.000% HB3 SER 82 - HN GLN 30 13.97 +/- 0.83 0.008% * 0.2695% (0.80 0.02 0.02) = 0.000% QB SER 13 - HN GLN 30 15.12 +/- 2.15 0.007% * 0.1638% (0.49 0.02 0.02) = 0.000% HB THR 39 - HN LYS+ 99 9.34 +/- 0.25 0.080% * 0.0099% (0.03 0.02 0.02) = 0.000% HB3 SER 37 - HN LYS+ 99 11.00 +/- 0.49 0.031% * 0.0068% (0.02 0.02 0.02) = 0.000% HA GLN 30 - HN LYS+ 99 13.37 +/- 0.57 0.009% * 0.0204% (0.06 0.02 0.02) = 0.000% HA ILE 89 - HN GLN 30 18.32 +/- 0.43 0.001% * 0.1039% (0.31 0.02 0.02) = 0.000% HD3 PRO 52 - HN GLN 30 25.21 +/- 0.84 0.000% * 0.3248% (0.97 0.02 0.02) = 0.000% HB2 CYS 53 - HN GLN 30 23.34 +/- 0.61 0.000% * 0.1770% (0.53 0.02 0.02) = 0.000% HA ILE 89 - HN LYS+ 99 16.72 +/- 0.36 0.002% * 0.0068% (0.02 0.02 0.02) = 0.000% HB3 SER 82 - HN LYS+ 99 20.07 +/- 0.69 0.001% * 0.0177% (0.05 0.02 0.02) = 0.000% QB SER 13 - HN LYS+ 99 21.47 +/- 2.35 0.001% * 0.0108% (0.03 0.02 0.02) = 0.000% HD3 PRO 52 - HN LYS+ 99 26.32 +/- 0.50 0.000% * 0.0213% (0.06 0.02 0.02) = 0.000% HB2 CYS 53 - HN LYS+ 99 25.07 +/- 0.35 0.000% * 0.0116% (0.03 0.02 0.02) = 0.000% Distance limit 3.66 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 = 7.34, residual support = 160.8: HG2 GLN 30 - HN GLN 30 2.26 +/- 0.37 99.210% * 99.4041% (1.00 7.34 160.81) = 99.998% kept HB3 ASN 28 - HN GLN 30 5.57 +/- 0.14 0.763% * 0.2435% (0.90 0.02 7.65) = 0.002% QE LYS+ 121 - HN LYS+ 99 11.51 +/- 1.28 0.011% * 0.0130% (0.05 0.02 0.02) = 0.000% HB3 ASN 28 - HN LYS+ 99 13.57 +/- 0.73 0.004% * 0.0160% (0.06 0.02 0.02) = 0.000% HB3 HIS 122 - HN LYS+ 99 13.31 +/- 1.55 0.008% * 0.0067% (0.02 0.02 0.02) = 0.000% HG2 GLN 30 - HN LYS+ 99 14.46 +/- 0.79 0.003% * 0.0178% (0.07 0.02 0.02) = 0.000% QE LYS+ 121 - HN GLN 30 21.79 +/- 1.16 0.000% * 0.1971% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HN GLN 30 20.81 +/- 1.17 0.000% * 0.1019% (0.38 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1079 (1.87, 8.31, 118.54 ppm): 26 chemical-shift based assignments, quality = 0.687, support = 6.7, residual support = 160.8: O HB3 GLN 30 - HN GLN 30 2.55 +/- 0.14 97.832% * 96.3360% (0.69 6.71 160.81) = 99.995% kept QB LYS+ 33 - HN GLN 30 5.29 +/- 0.47 1.477% * 0.3038% (0.73 0.02 0.02) = 0.005% HB ILE 103 - HN LYS+ 99 6.22 +/- 0.20 0.494% * 0.0145% (0.03 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 99 8.54 +/- 0.19 0.072% * 0.0167% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LYS+ 99 9.44 +/- 0.82 0.048% * 0.0238% (0.06 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 99 9.31 +/- 0.40 0.045% * 0.0246% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN GLN 30 15.07 +/- 0.29 0.002% * 0.3629% (0.87 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 30 15.58 +/- 0.60 0.002% * 0.3629% (0.87 0.02 0.02) = 0.000% QB LYS+ 106 - HN GLN 30 16.64 +/- 0.48 0.001% * 0.3752% (0.90 0.02 0.02) = 0.000% HB ILE 103 - HN GLN 30 17.01 +/- 0.56 0.001% * 0.2201% (0.53 0.02 0.02) = 0.000% QB LYS+ 33 - HN LYS+ 99 11.80 +/- 0.43 0.010% * 0.0200% (0.05 0.02 0.02) = 0.000% HB3 ASP- 105 - HN GLN 30 18.50 +/- 0.33 0.001% * 0.2537% (0.61 0.02 0.02) = 0.000% HB3 GLN 30 - HN LYS+ 99 12.13 +/- 0.69 0.009% * 0.0189% (0.05 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 30 20.20 +/- 1.06 0.000% * 0.3350% (0.80 0.02 0.02) = 0.000% HG3 PRO 68 - HN GLN 30 19.78 +/- 0.60 0.000% * 0.2036% (0.49 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 30 23.30 +/- 0.46 0.000% * 0.4037% (0.97 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 30 23.19 +/- 0.57 0.000% * 0.2201% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 99 17.04 +/- 1.74 0.002% * 0.0134% (0.03 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 30 24.29 +/- 0.40 0.000% * 0.1427% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN GLN 30 28.06 +/- 0.54 0.000% * 0.2368% (0.57 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 99 19.91 +/- 0.48 0.000% * 0.0238% (0.06 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 99 21.28 +/- 0.34 0.000% * 0.0265% (0.06 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 99 20.93 +/- 0.70 0.000% * 0.0220% (0.05 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 99 21.57 +/- 0.43 0.000% * 0.0145% (0.03 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 99 22.27 +/- 0.34 0.000% * 0.0094% (0.02 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 99 29.11 +/- 0.52 0.000% * 0.0156% (0.04 0.02 0.02) = 0.000% Distance limit 3.27 A violated in 0 structures by 0.00 A, kept. Peak 1080 (0.79, 8.31, 118.54 ppm): 10 chemical-shift based assignments, quality = 0.805, support = 5.74, residual support = 48.6: HG LEU 31 - HN GLN 30 4.61 +/- 0.58 27.530% * 86.8802% (0.80 5.91 50.12) = 96.563% kept QD2 LEU 73 - HN GLN 30 5.91 +/- 0.74 6.841% * 12.3692% (0.92 0.73 4.65) = 3.416% kept QG1 VAL 41 - HN LYS+ 99 3.87 +/- 0.31 63.731% * 0.0060% (0.02 0.02 0.02) = 0.015% QG1 VAL 41 - HN GLN 30 7.57 +/- 0.31 1.215% * 0.0915% (0.25 0.02 0.02) = 0.004% QD2 LEU 73 - HN LYS+ 99 9.92 +/- 0.94 0.270% * 0.0223% (0.06 0.02 0.02) = 0.000% HG LEU 31 - HN LYS+ 99 9.97 +/- 1.21 0.309% * 0.0193% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN LYS+ 99 12.08 +/- 1.26 0.091% * 0.0136% (0.04 0.02 0.02) = 0.000% QD1 ILE 56 - HN GLN 30 20.27 +/- 0.35 0.003% * 0.3661% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HN GLN 30 23.09 +/- 1.04 0.002% * 0.2077% (0.57 0.02 0.02) = 0.000% QD1 ILE 56 - HN LYS+ 99 17.37 +/- 0.26 0.008% * 0.0241% (0.07 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 5 structures by 0.14 A, kept. Peak 1081 (1.49, 8.31, 118.54 ppm): 16 chemical-shift based assignments, quality = 0.726, support = 2.0, residual support = 5.29: QG2 THR 26 - HN GLN 30 4.09 +/- 0.13 94.939% * 94.2903% (0.73 2.00 5.29) = 99.994% kept HB3 LEU 40 - HN LYS+ 99 7.17 +/- 0.89 4.541% * 0.0619% (0.05 0.02 14.35) = 0.003% HB2 LYS+ 74 - HN GLN 30 12.29 +/- 0.44 0.137% * 1.2283% (0.95 0.02 0.02) = 0.002% HB3 LEU 40 - HN GLN 30 14.09 +/- 0.55 0.061% * 0.9429% (0.73 0.02 0.02) = 0.001% HG2 LYS+ 65 - HN GLN 30 19.26 +/- 1.42 0.010% * 0.8400% (0.65 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN LYS+ 99 12.41 +/- 1.24 0.163% * 0.0483% (0.04 0.02 0.02) = 0.000% QG2 THR 26 - HN LYS+ 99 14.54 +/- 0.49 0.049% * 0.0619% (0.05 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN GLN 30 23.22 +/- 1.01 0.003% * 0.7352% (0.57 0.02 0.02) = 0.000% QB ALA 120 - HN GLN 30 22.82 +/- 0.47 0.003% * 0.6320% (0.49 0.02 0.02) = 0.000% QD LYS+ 66 - HN GLN 30 20.86 +/- 0.62 0.006% * 0.2891% (0.22 0.02 0.02) = 0.000% QB ALA 120 - HN LYS+ 99 15.30 +/- 0.65 0.037% * 0.0415% (0.03 0.02 0.02) = 0.000% HG LEU 115 - HN GLN 30 24.29 +/- 1.27 0.002% * 0.6320% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN LYS+ 99 17.30 +/- 0.41 0.017% * 0.0807% (0.06 0.02 0.02) = 0.000% HG LEU 115 - HN LYS+ 99 18.82 +/- 0.91 0.011% * 0.0415% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN LYS+ 99 20.06 +/- 0.76 0.007% * 0.0552% (0.04 0.02 0.02) = 0.000% QD LYS+ 66 - HN LYS+ 99 18.05 +/- 0.92 0.014% * 0.0190% (0.01 0.02 0.02) = 0.000% Distance limit 4.17 A violated in 0 structures by 0.01 A, kept. Peak 1082 (2.06, 8.31, 118.54 ppm): 22 chemical-shift based assignments, quality = 0.328, support = 6.36, residual support = 160.8: O HB2 GLN 30 - HN GLN 30 3.57 +/- 0.04 42.538% * 68.8168% (0.41 6.43 160.81) = 64.974% kept HG3 GLN 30 - HN GLN 30 3.39 +/- 0.42 55.668% * 28.3468% (0.18 6.22 160.81) = 35.025% kept HB3 GLU- 100 - HN LYS+ 99 6.26 +/- 0.35 1.712% * 0.0117% (0.02 0.02 39.66) = 0.000% HB2 GLU- 14 - HN GLN 30 13.36 +/- 1.46 0.019% * 0.2737% (0.53 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLN 30 14.20 +/- 1.46 0.013% * 0.1775% (0.34 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLN 30 19.84 +/- 0.64 0.001% * 0.5021% (0.97 0.02 0.02) = 0.000% HG2 MET 11 - HN GLN 30 21.25 +/- 2.73 0.001% * 0.2946% (0.57 0.02 0.02) = 0.000% HB2 GLN 30 - HN LYS+ 99 12.29 +/- 0.77 0.027% * 0.0141% (0.03 0.02 0.02) = 0.000% HB VAL 108 - HN GLN 30 24.14 +/- 0.90 0.000% * 0.3366% (0.65 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLN 30 23.36 +/- 0.50 0.001% * 0.2333% (0.45 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLN 30 24.85 +/- 0.39 0.000% * 0.2333% (0.45 0.02 0.02) = 0.000% HB ILE 119 - HN GLN 30 24.56 +/- 0.54 0.000% * 0.2139% (0.41 0.02 0.02) = 0.000% HB VAL 108 - HN LYS+ 99 17.78 +/- 0.66 0.003% * 0.0221% (0.04 0.02 0.02) = 0.000% HG3 GLN 30 - HN LYS+ 99 14.46 +/- 0.92 0.010% * 0.0060% (0.01 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLN 30 29.05 +/- 0.50 0.000% * 0.3778% (0.73 0.02 0.02) = 0.000% HB2 PRO 93 - HN LYS+ 99 19.80 +/- 0.18 0.001% * 0.0330% (0.06 0.02 0.02) = 0.000% HB ILE 119 - HN LYS+ 99 17.66 +/- 0.58 0.003% * 0.0141% (0.03 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 99 21.46 +/- 1.36 0.001% * 0.0180% (0.03 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 99 22.57 +/- 0.36 0.001% * 0.0153% (0.03 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 99 23.71 +/- 0.18 0.000% * 0.0153% (0.03 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN LYS+ 99 28.84 +/- 0.19 0.000% * 0.0248% (0.05 0.02 0.02) = 0.000% HG2 MET 11 - HN LYS+ 99 28.93 +/- 2.06 0.000% * 0.0194% (0.04 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 1083 (2.16, 8.31, 118.54 ppm): 12 chemical-shift based assignments, quality = 0.91, support = 4.98, residual support = 19.7: HB3 GLU- 29 - HN GLN 30 3.42 +/- 0.28 86.904% * 42.6005% (0.90 4.81 19.69) = 83.847% kept HG3 GLU- 29 - HN GLN 30 4.77 +/- 0.07 12.556% * 56.8006% (0.98 5.87 19.69) = 16.152% kept QB GLU- 36 - HN GLN 30 9.55 +/- 0.22 0.195% * 0.1198% (0.61 0.02 0.02) = 0.001% HB3 GLU- 79 - HN GLN 30 13.23 +/- 0.57 0.030% * 0.1039% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LYS+ 99 9.47 +/- 0.75 0.236% * 0.0079% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 30 15.03 +/- 0.29 0.013% * 0.1198% (0.61 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLN 30 19.98 +/- 1.09 0.002% * 0.1957% (0.99 0.02 0.02) = 0.000% QB GLU- 36 - HN LYS+ 99 12.19 +/- 0.45 0.048% * 0.0079% (0.04 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LYS+ 99 16.68 +/- 0.59 0.007% * 0.0116% (0.06 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LYS+ 99 17.56 +/- 0.59 0.005% * 0.0127% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - HN LYS+ 99 21.33 +/- 0.56 0.002% * 0.0129% (0.07 0.02 0.02) = 0.000% HB3 GLU- 79 - HN LYS+ 99 21.07 +/- 0.73 0.002% * 0.0068% (0.03 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.04 A, kept. Peak 1084 (2.24, 8.29, 121.00 ppm): 8 chemical-shift based assignments, quality = 0.764, support = 5.79, residual support = 88.1: O HB2 GLU- 29 - HN GLU- 29 2.53 +/- 0.50 99.983% * 98.0578% (0.76 5.79 88.13) = 100.000% kept HB3 ASP- 76 - HN GLU- 29 15.59 +/- 0.60 0.004% * 0.3848% (0.87 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLU- 29 16.44 +/- 0.75 0.003% * 0.3552% (0.80 0.02 0.02) = 0.000% HB2 MET 96 - HN GLU- 29 14.16 +/- 0.43 0.006% * 0.1513% (0.34 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 29 16.85 +/- 1.83 0.003% * 0.0600% (0.14 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 29 21.79 +/- 0.34 0.000% * 0.4396% (0.99 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 29 25.26 +/- 0.84 0.000% * 0.3848% (0.87 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 29 25.41 +/- 0.78 0.000% * 0.1665% (0.38 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 2 structures by 0.06 A, kept. Peak 1085 (2.17, 8.29, 121.00 ppm): 7 chemical-shift based assignments, quality = 0.914, support = 6.39, residual support = 88.1: HG3 GLU- 29 - HN GLU- 29 2.58 +/- 0.08 75.261% * 62.0915% (0.97 6.50 88.13) = 83.883% kept O HB3 GLU- 29 - HN GLU- 29 3.27 +/- 0.49 23.993% * 37.4218% (0.65 5.84 88.13) = 16.117% kept HB2 GLU- 25 - HN GLU- 29 5.68 +/- 0.35 0.724% * 0.0268% (0.14 0.02 0.16) = 0.000% QB GLU- 36 - HN GLU- 29 10.64 +/- 0.25 0.016% * 0.0676% (0.34 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLU- 29 12.67 +/- 0.47 0.006% * 0.0551% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 29 17.03 +/- 0.22 0.001% * 0.1718% (0.87 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 29 19.66 +/- 1.07 0.000% * 0.1655% (0.84 0.02 0.02) = 0.000% Distance limit 3.19 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 = 0.879, support = 3.79, residual support = 160.8: HB2 GLN 30 - HE21 GLN 30 3.32 +/- 0.67 62.007% * 45.9027% (0.80 3.91 160.81) = 59.090% kept O HG3 GLN 30 - HE21 GLN 30 3.64 +/- 0.38 37.577% * 52.4388% (0.99 3.61 160.81) = 40.909% kept HB3 GLU- 25 - HE21 GLN 30 9.74 +/- 1.81 0.231% * 0.0905% (0.31 0.02 0.02) = 0.000% QB GLU- 15 - HE21 GLN 30 10.84 +/- 2.05 0.128% * 0.1426% (0.49 0.02 0.02) = 0.000% HB2 GLN 17 - HE21 GLN 30 12.54 +/- 1.29 0.033% * 0.1426% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HE21 GLN 30 14.86 +/- 1.52 0.010% * 0.2542% (0.87 0.02 0.02) = 0.000% HB3 PRO 68 - HE21 GLN 30 17.16 +/- 2.04 0.005% * 0.2542% (0.87 0.02 0.02) = 0.000% HB2 PRO 93 - HE21 GLN 30 16.87 +/- 0.89 0.005% * 0.0652% (0.22 0.02 0.02) = 0.000% HB ILE 119 - HE21 GLN 30 21.71 +/- 1.29 0.001% * 0.2347% (0.80 0.02 0.02) = 0.000% HB VAL 108 - HE21 GLN 30 21.80 +/- 1.07 0.001% * 0.1659% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 111 - HE21 GLN 30 23.87 +/- 0.98 0.001% * 0.1659% (0.57 0.02 0.02) = 0.000% HB2 ARG+ 54 - HE21 GLN 30 25.86 +/- 0.86 0.000% * 0.1426% (0.49 0.02 0.02) = 0.000% Distance limit 4.36 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 = 0.263, support = 0.852, residual support = 1.7: QG2 ILE 19 - HE21 GLN 30 4.40 +/- 0.47 83.207% * 22.4604% (0.18 0.75 1.70) = 62.459% kept QD1 ILE 19 - HE21 GLN 30 6.01 +/- 0.78 15.559% * 72.0085% (0.41 1.02 1.70) = 37.445% kept QD1 LEU 98 - HE21 GLN 30 9.76 +/- 0.48 0.811% * 3.0671% (0.90 0.02 0.02) = 0.083% QD2 LEU 104 - HE21 GLN 30 13.56 +/- 0.84 0.118% * 1.9362% (0.57 0.02 0.02) = 0.008% QG2 THR 46 - HE21 GLN 30 11.45 +/- 1.00 0.305% * 0.5277% (0.15 0.02 0.02) = 0.005% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1088 (0.72, 6.64, 111.61 ppm): 5 chemical-shift based assignments, quality = 0.256, support = 0.855, residual support = 1.7: QG2 ILE 19 - HE22 GLN 30 4.29 +/- 0.54 85.213% * 21.8960% (0.18 0.75 1.70) = 65.702% kept QD1 ILE 19 - HE22 GLN 30 6.13 +/- 0.61 13.351% * 72.7120% (0.41 1.06 1.70) = 34.185% kept QD1 LEU 98 - HE22 GLN 30 9.66 +/- 0.70 0.929% * 2.9901% (0.90 0.02 0.02) = 0.098% QD2 LEU 104 - HE22 GLN 30 13.71 +/- 1.05 0.122% * 1.8876% (0.57 0.02 0.02) = 0.008% QG2 THR 46 - HE22 GLN 30 10.78 +/- 1.14 0.384% * 0.5144% (0.15 0.02 0.02) = 0.007% Distance limit 4.77 A violated in 0 structures by 0.00 A, kept. Peak 1089 (3.61, 8.06, 119.69 ppm): 2 chemical-shift based assignments, quality = 0.965, support = 5.91, residual support = 44.7: O HA LEU 31 - HN GLN 32 3.60 +/- 0.02 99.996% * 99.9386% (0.97 5.91 44.68) = 100.000% kept HA THR 77 - HN GLN 32 19.30 +/- 0.51 0.004% * 0.0614% (0.18 0.02 0.02) = 0.000% Distance limit 4.20 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 = 4.39, residual support = 43.6: QG GLN 32 - HN GLN 32 2.75 +/- 0.77 99.920% * 98.8991% (0.99 4.39 43.61) = 100.000% kept HB2 GLU- 100 - HN GLN 32 11.76 +/- 1.29 0.066% * 0.1013% (0.22 0.02 0.02) = 0.000% QG GLU- 79 - HN GLN 32 15.61 +/- 1.05 0.009% * 0.3642% (0.80 0.02 0.02) = 0.000% HB VAL 107 - HN GLN 32 21.04 +/- 0.79 0.001% * 0.3124% (0.69 0.02 0.02) = 0.000% HB3 PHE 45 - HN GLN 32 18.37 +/- 0.44 0.003% * 0.1264% (0.28 0.02 0.02) = 0.000% QE LYS+ 112 - HN GLN 32 25.49 +/- 1.02 0.000% * 0.1264% (0.28 0.02 0.02) = 0.000% HB2 GLN 116 - HN GLN 32 29.25 +/- 0.29 0.000% * 0.0702% (0.15 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.02 A, kept. Peak 1091 (2.12, 8.06, 119.69 ppm): 5 chemical-shift based assignments, quality = 0.897, support = 4.33, residual support = 43.6: O QB GLN 32 - HN GLN 32 2.32 +/- 0.17 99.986% * 98.5959% (0.90 4.33 43.61) = 100.000% kept HG3 GLU- 100 - HN GLN 32 11.96 +/- 1.12 0.007% * 0.4973% (0.98 0.02 0.02) = 0.000% HB VAL 24 - HN GLN 32 11.85 +/- 0.37 0.006% * 0.4799% (0.95 0.02 0.02) = 0.000% HB2 PRO 68 - HN GLN 32 19.53 +/- 0.95 0.000% * 0.3485% (0.69 0.02 0.02) = 0.000% HB3 GLU- 79 - HN GLN 32 16.67 +/- 0.66 0.001% * 0.0783% (0.15 0.02 0.02) = 0.000% Distance limit 3.01 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 = 0.689, support = 3.11, residual support = 5.75: HB3 GLN 30 - HN GLN 32 5.22 +/- 0.23 33.565% * 74.1825% (0.99 2.56 1.58) = 61.968% kept QB LYS+ 33 - HN GLN 32 4.63 +/- 0.30 66.184% * 23.0881% (0.20 3.99 12.56) = 38.029% kept HB3 LYS+ 38 - HN GLN 32 12.41 +/- 0.17 0.180% * 0.5241% (0.90 0.02 0.02) = 0.002% QB LYS+ 106 - HN GLN 32 16.88 +/- 0.37 0.029% * 0.1993% (0.34 0.02 0.02) = 0.000% QB LYS+ 81 - HN GLN 32 17.74 +/- 0.57 0.021% * 0.1804% (0.31 0.02 0.02) = 0.000% HB2 MET 92 - HN GLN 32 25.41 +/- 0.57 0.002% * 0.5792% (0.99 0.02 0.02) = 0.000% HG3 MET 11 - HN GLN 32 22.14 +/- 2.86 0.009% * 0.1301% (0.22 0.02 0.02) = 0.000% HB ILE 56 - HN GLN 32 25.72 +/- 0.50 0.002% * 0.4466% (0.76 0.02 0.02) = 0.000% HB3 PRO 58 - HN GLN 32 26.58 +/- 0.43 0.002% * 0.5241% (0.90 0.02 0.02) = 0.000% HB3 GLN 90 - HN GLN 32 22.25 +/- 1.02 0.006% * 0.1457% (0.25 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.03 A, kept. Peak 1093 (1.34, 8.06, 119.69 ppm): 12 chemical-shift based assignments, quality = 0.98, support = 5.91, residual support = 44.7: HB2 LEU 31 - HN GLN 32 2.72 +/- 0.18 99.923% * 97.3647% (0.98 5.91 44.68) = 100.000% kept HG2 LYS+ 38 - HN GLN 32 10.79 +/- 0.32 0.028% * 0.2039% (0.61 0.02 0.02) = 0.000% HG LEU 98 - HN GLN 32 11.61 +/- 0.85 0.019% * 0.2174% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN GLN 32 12.18 +/- 0.64 0.015% * 0.2441% (0.73 0.02 0.02) = 0.000% HB3 LEU 80 - HN GLN 32 14.28 +/- 0.57 0.005% * 0.3354% (1.00 0.02 0.02) = 0.000% QB ALA 84 - HN GLN 32 14.38 +/- 0.43 0.005% * 0.1768% (0.53 0.02 0.02) = 0.000% HB3 ASP- 44 - HN GLN 32 16.97 +/- 0.62 0.002% * 0.3014% (0.90 0.02 0.02) = 0.000% HB2 LEU 63 - HN GLN 32 19.27 +/- 0.49 0.001% * 0.3244% (0.97 0.02 0.02) = 0.000% QB ALA 88 - HN GLN 32 16.80 +/- 0.46 0.002% * 0.0935% (0.28 0.02 0.02) = 0.000% QB ALA 124 - HN GLN 32 23.11 +/- 1.30 0.000% * 0.2569% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HN GLN 32 22.58 +/- 0.62 0.000% * 0.1636% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN GLN 32 27.94 +/- 0.68 0.000% * 0.3180% (0.95 0.02 0.02) = 0.000% Distance limit 3.64 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 = 44.7: HB3 LEU 31 - HN GLN 32 3.66 +/- 0.15 99.740% * 98.9102% (0.98 5.91 44.68) = 100.000% kept QG1 VAL 24 - HN GLN 32 10.37 +/- 0.34 0.205% * 0.1933% (0.57 0.02 0.02) = 0.000% QB ALA 20 - HN GLN 32 13.32 +/- 0.44 0.045% * 0.1796% (0.53 0.02 0.02) = 0.000% QG1 VAL 107 - HN GLN 32 18.41 +/- 0.37 0.006% * 0.0851% (0.25 0.02 0.02) = 0.000% HG13 ILE 119 - HN GLN 32 23.17 +/- 0.51 0.002% * 0.3295% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN GLN 32 23.95 +/- 0.60 0.001% * 0.0676% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN GLN 32 29.84 +/- 1.46 0.000% * 0.2345% (0.69 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 1096 (2.40, 7.95, 120.58 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 4.32, residual support = 12.6: QG GLN 32 - HN LYS+ 33 3.95 +/- 0.41 99.965% * 98.6316% (0.84 4.32 12.56) = 100.000% kept QG GLU- 79 - HN LYS+ 33 16.78 +/- 1.07 0.020% * 0.2878% (0.53 0.02 0.02) = 0.000% HB VAL 107 - HN LYS+ 33 21.21 +/- 0.75 0.005% * 0.5050% (0.92 0.02 0.02) = 0.000% HB3 PHE 45 - HN LYS+ 33 19.29 +/- 0.39 0.008% * 0.2878% (0.53 0.02 0.02) = 0.000% QE LYS+ 112 - HN LYS+ 33 25.17 +/- 1.11 0.002% * 0.2878% (0.53 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1097 (2.11, 7.95, 120.58 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.11, residual support = 12.6: QB GLN 32 - HN LYS+ 33 2.92 +/- 0.12 99.942% * 98.4347% (1.00 4.11 12.56) = 100.000% kept HG3 GLU- 100 - HN LYS+ 33 11.34 +/- 1.15 0.036% * 0.3839% (0.80 0.02 0.02) = 0.000% HB VAL 24 - HN LYS+ 33 13.97 +/- 0.33 0.009% * 0.4752% (0.99 0.02 0.02) = 0.000% HB2 PRO 68 - HN LYS+ 33 17.32 +/- 0.98 0.002% * 0.4426% (0.92 0.02 0.02) = 0.000% HB2 GLU- 14 - HN LYS+ 33 13.86 +/- 1.60 0.011% * 0.0740% (0.15 0.02 0.02) = 0.000% HG2 PRO 58 - HN LYS+ 33 26.56 +/- 0.40 0.000% * 0.0949% (0.20 0.02 0.02) = 0.000% HG3 PRO 52 - HN LYS+ 33 26.75 +/- 0.50 0.000% * 0.0949% (0.20 0.02 0.02) = 0.000% Distance limit 3.35 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 = 5.76, residual support = 159.8: O QB LYS+ 33 - HN LYS+ 33 2.28 +/- 0.31 99.092% * 96.9500% (0.97 5.76 159.82) = 99.999% kept HB3 GLN 30 - HN LYS+ 33 5.22 +/- 0.13 0.894% * 0.1308% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 38 - HN LYS+ 33 10.90 +/- 0.21 0.011% * 0.1973% (0.57 0.02 0.02) = 0.000% HB ILE 103 - HN LYS+ 33 16.78 +/- 0.36 0.001% * 0.2912% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - HN LYS+ 33 17.52 +/- 0.36 0.001% * 0.3478% (1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HN LYS+ 33 18.01 +/- 0.52 0.001% * 0.2791% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LYS+ 33 18.36 +/- 0.27 0.000% * 0.3126% (0.90 0.02 0.02) = 0.000% QB LYS+ 81 - HN LYS+ 33 19.43 +/- 0.56 0.000% * 0.3486% (1.00 0.02 0.02) = 0.000% HB3 GLN 90 - HN LYS+ 33 23.86 +/- 0.96 0.000% * 0.3455% (0.99 0.02 0.02) = 0.000% HB ILE 56 - HN LYS+ 33 25.80 +/- 0.45 0.000% * 0.2531% (0.73 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LYS+ 33 31.25 +/- 0.52 0.000% * 0.3024% (0.87 0.02 0.02) = 0.000% HB2 MET 92 - HN LYS+ 33 26.33 +/- 0.56 0.000% * 0.0869% (0.25 0.02 0.02) = 0.000% HG LEU 123 - HN LYS+ 33 25.30 +/- 0.98 0.000% * 0.0538% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HN LYS+ 33 25.75 +/- 0.41 0.000% * 0.0472% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HN LYS+ 33 29.17 +/- 0.49 0.000% * 0.0538% (0.15 0.02 0.02) = 0.000% Distance limit 2.91 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 = 4.33, residual support = 159.8: HG2 LYS+ 33 - HN LYS+ 33 3.60 +/- 0.23 99.990% * 98.5836% (0.61 4.33 159.82) = 100.000% kept HG2 LYS+ 106 - HN LYS+ 33 19.39 +/- 1.45 0.005% * 0.7239% (0.97 0.02 0.02) = 0.000% QG LYS+ 81 - HN LYS+ 33 19.22 +/- 0.49 0.005% * 0.6924% (0.92 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.05 A, kept. Peak 1100 (1.36, 7.95, 120.58 ppm): 16 chemical-shift based assignments, quality = 0.372, support = 5.45, residual support = 155.6: HG3 LYS+ 33 - HN LYS+ 33 3.19 +/- 1.17 82.826% * 82.1646% (0.38 5.57 159.82) = 97.347% kept HB2 LEU 31 - HN LYS+ 33 4.94 +/- 0.14 16.735% * 11.0698% (0.25 1.13 0.02) = 2.650% kept HB3 LEU 73 - HN LYS+ 33 9.95 +/- 0.52 0.245% * 0.4135% (0.53 0.02 0.02) = 0.001% HG LEU 98 - HN LYS+ 33 12.27 +/- 0.77 0.066% * 0.6817% (0.87 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 33 12.76 +/- 0.37 0.051% * 0.3523% (0.45 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 33 15.74 +/- 0.43 0.015% * 0.7434% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 33 15.78 +/- 1.64 0.018% * 0.4449% (0.57 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LYS+ 33 16.84 +/- 0.62 0.010% * 0.4766% (0.61 0.02 0.02) = 0.000% HB3 LEU 80 - HN LYS+ 33 15.81 +/- 0.56 0.015% * 0.2949% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LYS+ 33 18.68 +/- 0.89 0.006% * 0.6006% (0.76 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 33 18.32 +/- 0.49 0.006% * 0.3825% (0.49 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 33 21.82 +/- 1.37 0.002% * 0.6006% (0.76 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 33 22.88 +/- 0.59 0.002% * 0.7584% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 33 20.66 +/- 1.24 0.002% * 0.3523% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 33 30.48 +/- 0.43 0.000% * 0.5084% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN LYS+ 33 28.42 +/- 0.63 0.000% * 0.1555% (0.20 0.02 0.02) = 0.000% Distance limit 4.21 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 = 0.637, support = 0.0197, residual support = 0.0197: QD2 LEU 31 - HN LYS+ 33 5.03 +/- 0.30 98.982% * 25.0349% (0.65 0.02 0.02) = 98.459% kept QG2 VAL 83 - HN LYS+ 33 11.22 +/- 0.45 0.874% * 38.3570% (0.99 0.02 0.02) = 1.332% QD1 ILE 89 - HN LYS+ 33 15.10 +/- 0.34 0.144% * 36.6081% (0.95 0.02 0.02) = 0.209% Distance limit 4.63 A violated in 8 structures by 0.40 A, eliminated. Peak unassigned. Peak 1114 (4.00, 8.36, 120.50 ppm): 11 chemical-shift based assignments, quality = 0.703, support = 1.68, residual support = 3.52: HA LYS+ 33 - HN ASN 35 3.98 +/- 0.12 30.845% * 68.1075% (0.98 1.66 0.65) = 54.231% kept HA GLN 32 - HN ASN 35 3.50 +/- 0.06 65.815% * 26.9267% (0.38 1.71 6.93) = 45.749% kept HB2 SER 37 - HN ASN 35 6.16 +/- 0.61 2.792% * 0.1295% (0.15 0.02 0.02) = 0.009% HA GLU- 29 - HN ASN 35 8.18 +/- 0.19 0.411% * 0.8373% (1.00 0.02 0.02) = 0.009% HA VAL 70 - HN ASN 35 10.06 +/- 0.30 0.120% * 0.6413% (0.76 0.02 0.02) = 0.002% HA VAL 18 - HN ASN 35 14.77 +/- 0.69 0.012% * 0.8318% (0.99 0.02 0.02) = 0.000% HB2 SER 82 - HN ASN 35 19.72 +/- 1.21 0.002% * 0.8099% (0.97 0.02 0.02) = 0.000% HA ALA 88 - HN ASN 35 21.63 +/- 0.59 0.001% * 0.3450% (0.41 0.02 0.02) = 0.000% HA GLN 116 - HN ASN 35 25.56 +/- 0.32 0.000% * 0.6413% (0.76 0.02 0.02) = 0.000% HA SER 48 - HN ASN 35 26.90 +/- 0.64 0.000% * 0.5429% (0.65 0.02 0.02) = 0.000% HD2 PRO 52 - HN ASN 35 28.83 +/- 0.69 0.000% * 0.1868% (0.22 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.95, support = 0.0197, residual support = 44.8: HA GLU- 36 - HN ASN 35 5.14 +/- 0.06 92.811% * 25.2403% (0.97 0.02 45.51) = 98.411% kept HA ASN 28 - HN ASN 35 7.91 +/- 0.26 7.142% * 5.1758% (0.20 0.02 0.02) = 1.553% HA LYS+ 81 - HN ASN 35 21.13 +/- 0.67 0.020% * 26.0958% (1.00 0.02 0.02) = 0.022% HA ALA 124 - HN ASN 35 23.32 +/- 1.41 0.011% * 20.9424% (0.80 0.02 0.02) = 0.010% HA LEU 115 - HN ASN 35 22.58 +/- 0.34 0.013% * 4.5804% (0.18 0.02 0.02) = 0.003% HA ARG+ 54 - HN ASN 35 30.57 +/- 0.45 0.002% * 17.9653% (0.69 0.02 0.02) = 0.002% Distance limit 4.10 A violated in 20 structures by 1.04 A, eliminated. Peak unassigned. Peak 1116 (2.92, 8.36, 120.50 ppm): 8 chemical-shift based assignments, quality = 0.309, support = 5.53, residual support = 54.1: O HB2 ASN 35 - HN ASN 35 2.12 +/- 0.04 99.628% * 94.9002% (0.31 5.53 54.15) = 99.996% kept QE LYS+ 33 - HN ASN 35 5.85 +/- 0.73 0.358% * 1.1089% (1.00 0.02 0.65) = 0.004% HB2 ASN 28 - HN ASN 35 9.59 +/- 0.26 0.012% * 1.0726% (0.97 0.02 0.02) = 0.000% HB2 ASN 69 - HN ASN 35 13.18 +/- 1.18 0.002% * 0.1946% (0.18 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 35 16.42 +/- 0.67 0.000% * 0.7190% (0.65 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 35 20.00 +/- 1.48 0.000% * 0.9641% (0.87 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ASN 35 20.78 +/- 0.57 0.000% * 0.2771% (0.25 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 35 24.76 +/- 0.58 0.000% * 0.7634% (0.69 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1117 (1.28, 8.36, 120.50 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 3.27, residual support = 18.3: QB ALA 34 - HN ASN 35 2.91 +/- 0.07 99.006% * 97.9737% (0.92 3.27 18.29) = 99.997% kept HG3 LYS+ 38 - HN ASN 35 7.15 +/- 0.53 0.507% * 0.3670% (0.57 0.02 0.02) = 0.002% QG2 THR 39 - HN ASN 35 7.13 +/- 0.28 0.477% * 0.2001% (0.31 0.02 0.02) = 0.001% QG2 THR 23 - HN ASN 35 14.87 +/- 0.94 0.006% * 0.6354% (0.98 0.02 0.02) = 0.000% QG2 ILE 56 - HN ASN 35 19.83 +/- 0.44 0.001% * 0.4954% (0.76 0.02 0.02) = 0.000% QG2 THR 77 - HN ASN 35 18.84 +/- 0.48 0.001% * 0.1283% (0.20 0.02 0.02) = 0.000% QB ALA 91 - HN ASN 35 22.27 +/- 0.66 0.000% * 0.2001% (0.31 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.942, support = 0.0195, residual support = 75.2: O HB2 ASN 28 - HD21 ASN 28 4.07 +/- 0.02 97.452% * 20.2454% (0.97 0.02 77.04) = 97.661% kept HB2 ASP- 86 - HD21 ASN 28 7.80 +/- 0.40 2.062% * 19.3653% (0.92 0.02 0.02) = 1.976% QE LYS+ 33 - HD21 ASN 28 11.94 +/- 1.53 0.208% * 18.8139% (0.90 0.02 0.02) = 0.194% HB2 ASN 35 - HD21 ASN 28 11.11 +/- 0.42 0.242% * 12.7239% (0.61 0.02 0.02) = 0.153% HB2 ASP- 78 - HD21 ASN 28 15.58 +/- 0.43 0.031% * 7.8733% (0.38 0.02 0.02) = 0.012% QE LYS+ 65 - HD21 ASN 28 22.09 +/- 1.40 0.004% * 20.9782% (1.00 0.02 0.02) = 0.004% Distance limit 3.65 A violated in 20 structures by 0.42 A, eliminated. Peak unassigned. Peak 1119 (2.73, 7.61, 111.81 ppm): 4 chemical-shift based assignments, quality = 0.897, support = 3.05, residual support = 77.0: O HB3 ASN 28 - HD21 ASN 28 3.91 +/- 0.04 98.528% * 98.4868% (0.90 3.05 77.04) = 99.989% kept HG2 GLN 30 - HD21 ASN 28 8.04 +/- 0.52 1.467% * 0.7192% (1.00 0.02 7.65) = 0.011% QE LYS+ 121 - HD21 ASN 28 22.56 +/- 1.01 0.003% * 0.5234% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HD21 ASN 28 23.44 +/- 1.41 0.002% * 0.2705% (0.38 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 0 structures by 0.07 A, kept. Peak 1120 (1.06, 7.61, 111.81 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 2.03, residual support = 12.9: QG2 VAL 24 - HD21 ASN 28 2.08 +/- 0.14 99.999% * 97.1616% (0.76 2.03 12.94) = 100.000% kept QG2 VAL 108 - HD21 ASN 28 17.15 +/- 1.45 0.000% * 0.3124% (0.25 0.02 0.02) = 0.000% HG LEU 63 - HD21 ASN 28 21.61 +/- 1.22 0.000% * 1.1236% (0.90 0.02 0.02) = 0.000% HB2 LEU 104 - HD21 ASN 28 17.24 +/- 0.56 0.000% * 0.1933% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD21 ASN 28 28.20 +/- 0.81 0.000% * 1.2091% (0.97 0.02 0.02) = 0.000% Distance limit 3.87 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 = 43.8: O HA TRP 27 - HN ASN 28 3.63 +/- 0.01 99.993% * 99.1139% (1.00 5.03 43.84) = 100.000% kept HA ALA 91 - HN ASN 28 19.87 +/- 0.77 0.004% * 0.3636% (0.92 0.02 0.02) = 0.000% HA VAL 107 - HN ASN 28 21.38 +/- 0.38 0.002% * 0.3154% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HN ASN 28 26.13 +/- 0.44 0.001% * 0.2072% (0.53 0.02 0.02) = 0.000% Distance limit 4.56 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 = 5.6, residual support = 12.9: HA VAL 24 - HN ASN 28 4.11 +/- 0.10 99.948% * 99.4499% (0.92 5.60 12.94) = 100.000% kept HA LYS+ 38 - HN ASN 28 15.24 +/- 0.29 0.039% * 0.1583% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN ASN 28 19.68 +/- 0.45 0.008% * 0.1583% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN ASN 28 22.12 +/- 0.87 0.004% * 0.2335% (0.61 0.02 0.02) = 0.000% Distance limit 4.32 A violated in 0 structures by 0.00 A, kept. Peak 1124 (3.57, 8.80, 115.33 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 5.29, residual support = 43.8: HB2 TRP 27 - HN ASN 28 2.72 +/- 0.10 99.995% * 99.2339% (0.80 5.29 43.84) = 100.000% kept HA THR 77 - HN ASN 28 14.28 +/- 0.38 0.005% * 0.3911% (0.84 0.02 0.02) = 0.000% HD2 PRO 93 - HN ASN 28 21.94 +/- 0.41 0.000% * 0.3749% (0.80 0.02 0.02) = 0.000% Distance limit 3.44 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 = 5.66, residual support = 77.0: O HB2 ASN 28 - HN ASN 28 2.83 +/- 0.07 99.820% * 98.6277% (0.97 5.66 77.04) = 99.999% kept QE LYS+ 33 - HN ASN 28 9.98 +/- 1.58 0.082% * 0.3237% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ASN 28 10.23 +/- 0.41 0.047% * 0.3332% (0.92 0.02 0.02) = 0.000% HB2 ASN 35 - HN ASN 28 10.16 +/- 0.32 0.048% * 0.2189% (0.61 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ASN 28 16.15 +/- 0.50 0.003% * 0.1355% (0.38 0.02 0.02) = 0.000% QE LYS+ 65 - HN ASN 28 20.86 +/- 1.47 0.001% * 0.3610% (1.00 0.02 0.02) = 0.000% Distance limit 3.20 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 = 0.897, support = 5.94, residual support = 77.0: O HB3 ASN 28 - HN ASN 28 3.50 +/- 0.02 93.718% * 99.2182% (0.90 5.94 77.04) = 99.975% kept HG2 GLN 30 - HN ASN 28 5.66 +/- 0.46 6.279% * 0.3716% (1.00 0.02 7.65) = 0.025% QE LYS+ 121 - HN ASN 28 22.79 +/- 1.07 0.001% * 0.2704% (0.73 0.02 0.02) = 0.000% HB3 HIS 122 - HN ASN 28 22.93 +/- 1.28 0.001% * 0.1398% (0.38 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.395, support = 3.02, residual support = 22.3: HG3 GLU- 29 - HN ASN 28 4.69 +/- 0.10 75.665% * 43.3752% (0.20 3.80 29.38) = 71.754% kept HB2 GLU- 25 - HN ASN 28 5.69 +/- 0.12 24.006% * 53.8104% (0.90 1.04 4.43) = 28.242% kept HB2 MET 96 - HN ASN 28 12.50 +/- 0.44 0.218% * 0.3557% (0.31 0.02 0.02) = 0.002% QG GLN 17 - HN ASN 28 15.97 +/- 1.63 0.058% * 0.9228% (0.80 0.02 0.02) = 0.001% HB VAL 70 - HN ASN 28 17.57 +/- 0.37 0.028% * 0.8369% (0.73 0.02 0.02) = 0.001% HB2 LYS+ 38 - HN ASN 28 17.75 +/- 0.28 0.026% * 0.6990% (0.61 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1128 (1.09, 8.80, 115.33 ppm): 5 chemical-shift based assignments, quality = 0.465, support = 2.82, residual support = 12.9: QG2 VAL 24 - HN ASN 28 3.86 +/- 0.13 87.190% * 55.3690% (0.45 2.94 12.94) = 89.728% kept QG1 VAL 24 - HN ASN 28 5.39 +/- 0.35 12.797% * 43.1892% (0.61 1.70 12.94) = 10.272% kept QG1 VAL 107 - HN ASN 28 17.91 +/- 0.47 0.009% * 0.7745% (0.92 0.02 0.02) = 0.000% HG LEU 63 - HN ASN 28 21.09 +/- 1.18 0.003% * 0.2590% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ASN 28 28.65 +/- 1.50 0.001% * 0.4084% (0.49 0.02 0.02) = 0.000% Distance limit 4.58 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 = 0.812, support = 1.66, residual support = 0.851: QG1 VAL 83 - HN ASN 28 5.05 +/- 0.52 50.448% * 52.9516% (1.00 1.47 1.05) = 70.617% kept QD2 LEU 80 - HN ASN 28 5.70 +/- 0.39 23.941% * 33.5131% (0.45 2.07 0.45) = 21.210% kept QD1 LEU 73 - HN ASN 28 5.71 +/- 0.35 25.283% * 12.2237% (0.15 2.20 0.15) = 8.170% kept QG2 ILE 89 - HN ASN 28 12.49 +/- 0.39 0.212% * 0.4083% (0.57 0.02 0.02) = 0.002% QD1 LEU 104 - HN ASN 28 15.42 +/- 0.40 0.060% * 0.4954% (0.69 0.02 0.02) = 0.001% QD1 LEU 63 - HN ASN 28 16.26 +/- 0.77 0.046% * 0.1113% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HN ASN 28 20.85 +/- 0.61 0.010% * 0.2965% (0.41 0.02 0.02) = 0.000% Distance limit 4.87 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 = 3.12, residual support = 24.5: HA VAL 24 - HN TRP 27 3.26 +/- 0.08 99.978% * 99.0492% (0.99 3.12 24.54) = 100.000% kept HA LYS+ 38 - HN TRP 27 16.95 +/- 0.29 0.005% * 0.4659% (0.73 0.02 0.02) = 0.000% HA VAL 24 - HN ALA 91 15.38 +/- 0.61 0.009% * 0.0786% (0.12 0.02 0.02) = 0.000% HA ALA 61 - HN TRP 27 18.35 +/- 0.44 0.003% * 0.1124% (0.18 0.02 0.02) = 0.000% HD2 PRO 68 - HN TRP 27 22.02 +/- 0.84 0.001% * 0.1980% (0.31 0.02 0.02) = 0.000% HA ALA 61 - HN ALA 91 19.30 +/- 0.45 0.002% * 0.0139% (0.02 0.02 0.02) = 0.000% HA LYS+ 38 - HN ALA 91 26.26 +/- 0.56 0.000% * 0.0576% (0.09 0.02 0.02) = 0.000% HD2 PRO 68 - HN ALA 91 26.84 +/- 1.17 0.000% * 0.0245% (0.04 0.02 0.02) = 0.000% Distance limit 3.66 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 = 96.7: O HB2 TRP 27 - HN TRP 27 2.15 +/- 0.05 99.754% * 99.3034% (0.99 5.26 96.70) = 100.000% kept HA THR 77 - HN ALA 91 6.33 +/- 0.58 0.175% * 0.0248% (0.07 0.02 0.02) = 0.000% HD2 PRO 93 - HN ALA 91 7.61 +/- 0.52 0.068% * 0.0467% (0.12 0.02 0.02) = 0.000% HA THR 77 - HN TRP 27 12.81 +/- 0.31 0.002% * 0.2006% (0.53 0.02 0.02) = 0.000% HD2 PRO 93 - HN TRP 27 20.76 +/- 0.44 0.000% * 0.3778% (0.99 0.02 0.02) = 0.000% HB2 TRP 27 - HN ALA 91 15.93 +/- 0.58 0.001% * 0.0467% (0.12 0.02 0.02) = 0.000% Distance limit 3.16 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 = 5.54, residual support = 96.7: O HB3 TRP 27 - HN TRP 27 2.82 +/- 0.08 99.935% * 98.7691% (0.99 5.54 96.70) = 100.000% kept QE LYS+ 106 - HN ALA 91 11.33 +/- 1.61 0.039% * 0.0270% (0.07 0.02 0.02) = 0.000% HB2 PHE 97 - HN TRP 27 17.75 +/- 0.37 0.002% * 0.3525% (0.98 0.02 0.02) = 0.000% QE LYS+ 106 - HN TRP 27 17.33 +/- 1.84 0.003% * 0.2181% (0.61 0.02 0.02) = 0.000% QE LYS+ 99 - HN TRP 27 16.57 +/- 0.37 0.003% * 0.1892% (0.53 0.02 0.02) = 0.000% HB3 PHE 60 - HN TRP 27 17.01 +/- 0.38 0.002% * 0.1478% (0.41 0.02 0.02) = 0.000% HB3 TRP 27 - HN ALA 91 15.15 +/- 0.60 0.004% * 0.0440% (0.12 0.02 0.02) = 0.000% HB2 PHE 97 - HN ALA 91 16.13 +/- 0.62 0.003% * 0.0436% (0.12 0.02 0.02) = 0.000% QE LYS+ 38 - HN TRP 27 18.58 +/- 0.59 0.001% * 0.1000% (0.28 0.02 0.02) = 0.000% HB3 PHE 60 - HN ALA 91 14.74 +/- 0.83 0.005% * 0.0183% (0.05 0.02 0.02) = 0.000% QE LYS+ 102 - HN TRP 27 18.19 +/- 1.03 0.002% * 0.0487% (0.14 0.02 0.02) = 0.000% QE LYS+ 99 - HN ALA 91 21.72 +/- 0.58 0.000% * 0.0234% (0.07 0.02 0.02) = 0.000% QE LYS+ 102 - HN ALA 91 19.31 +/- 1.18 0.001% * 0.0060% (0.02 0.02 0.02) = 0.000% QE LYS+ 38 - HN ALA 91 27.60 +/- 0.67 0.000% * 0.0124% (0.03 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 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 3.93 +/- 0.21 99.798% * 96.3538% (0.53 0.75 1.50) = 99.998% kept HG2 MET 96 - HN TRP 27 14.11 +/- 0.82 0.051% * 2.9626% (0.61 0.02 0.02) = 0.002% HG2 MET 96 - HN ALA 91 12.17 +/- 0.87 0.133% * 0.3661% (0.07 0.02 0.02) = 0.001% HB3 CYS 21 - HN ALA 91 16.66 +/- 0.68 0.018% * 0.3175% (0.07 0.02 0.02) = 0.000% Distance limit 4.30 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 = 20.0: QG2 THR 26 - HN TRP 27 3.10 +/- 0.28 99.857% * 97.5835% (0.98 4.44 20.05) = 100.000% kept HB2 LYS+ 74 - HN TRP 27 11.40 +/- 0.36 0.045% * 0.3591% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN TRP 27 13.71 +/- 0.36 0.015% * 0.0785% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN TRP 27 20.63 +/- 1.51 0.001% * 0.4475% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 74 - HN ALA 91 15.08 +/- 0.47 0.009% * 0.0444% (0.10 0.02 0.02) = 0.000% HG LEU 104 - HN TRP 27 17.98 +/- 0.69 0.003% * 0.1247% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN ALA 91 12.34 +/- 0.98 0.032% * 0.0110% (0.02 0.02 0.02) = 0.000% HB3 LEU 40 - HN TRP 27 17.27 +/- 0.57 0.004% * 0.0888% (0.20 0.02 0.02) = 0.000% QG2 THR 26 - HN ALA 91 16.06 +/- 0.68 0.006% * 0.0543% (0.12 0.02 0.02) = 0.000% QD LYS+ 66 - HN TRP 27 22.82 +/- 0.60 0.001% * 0.3428% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 74 - HN ALA 91 13.26 +/- 0.91 0.020% * 0.0097% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN TRP 27 24.95 +/- 0.91 0.000% * 0.4475% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN ALA 91 21.52 +/- 1.59 0.001% * 0.0553% (0.12 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN TRP 27 24.08 +/- 0.65 0.001% * 0.1247% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 111 - HN TRP 27 24.55 +/- 0.59 0.000% * 0.0888% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN ALA 91 23.26 +/- 1.11 0.001% * 0.0553% (0.12 0.02 0.02) = 0.000% QD LYS+ 66 - HN ALA 91 24.03 +/- 0.64 0.001% * 0.0424% (0.09 0.02 0.02) = 0.000% HG LEU 104 - HN ALA 91 20.44 +/- 0.70 0.001% * 0.0154% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 121 - HN ALA 91 20.84 +/- 0.93 0.001% * 0.0154% (0.03 0.02 0.02) = 0.000% HB3 LEU 40 - HN ALA 91 22.17 +/- 0.60 0.001% * 0.0110% (0.02 0.02 0.02) = 0.000% Distance limit 4.22 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 = 0.808, support = 2.02, residual support = 6.95: QD2 LEU 80 - HN TRP 27 4.31 +/- 0.27 58.704% * 38.4001% (0.76 1.99 3.83) = 66.638% kept QD1 LEU 73 - HN TRP 27 5.35 +/- 0.44 18.645% * 53.1176% (1.00 2.11 14.27) = 29.276% kept QG1 VAL 83 - HN TRP 27 5.24 +/- 0.53 20.843% * 6.6257% (0.15 1.70 5.45) = 4.082% kept QG2 VAL 41 - HN TRP 27 8.25 +/- 0.31 1.193% * 0.0682% (0.14 0.02 0.02) = 0.002% QD1 LEU 63 - HN TRP 27 15.90 +/- 0.75 0.024% * 0.5031% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 91 11.18 +/- 0.58 0.197% * 0.0476% (0.09 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 16.40 +/- 0.40 0.019% * 0.2653% (0.53 0.02 0.02) = 0.000% QD2 LEU 63 - HN TRP 27 17.41 +/- 0.90 0.014% * 0.3058% (0.61 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 91 14.27 +/- 0.35 0.044% * 0.0622% (0.12 0.02 0.02) = 0.000% QD1 LEU 73 - HN ALA 91 14.50 +/- 0.60 0.040% * 0.0622% (0.12 0.02 0.02) = 0.000% QD2 LEU 115 - HN TRP 27 20.32 +/- 0.70 0.005% * 0.4038% (0.80 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 91 14.70 +/- 0.57 0.038% * 0.0499% (0.10 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 91 11.38 +/- 0.33 0.171% * 0.0096% (0.02 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 91 16.67 +/- 0.37 0.017% * 0.0378% (0.07 0.02 0.02) = 0.000% QG2 VAL 41 - HN ALA 91 14.69 +/- 0.60 0.037% * 0.0084% (0.02 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 18.52 +/- 0.54 0.009% * 0.0328% (0.07 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.01 A, kept. Peak 1137 (0.14, 7.73, 123.24 ppm): 4 chemical-shift based assignments, quality = 0.929, support = 0.0196, residual support = 0.0196: QG2 VAL 75 - HN TRP 27 5.88 +/- 0.35 93.504% * 43.3149% (0.95 0.02 0.02) = 98.217% kept QG2 VAL 42 - HN TRP 27 12.85 +/- 0.68 0.958% * 45.6877% (1.00 0.02 0.02) = 1.061% QG2 VAL 75 - HN ALA 91 9.71 +/- 0.48 5.151% * 5.3521% (0.12 0.02 0.02) = 0.669% QG2 VAL 42 - HN ALA 91 14.89 +/- 0.55 0.387% * 5.6453% (0.12 0.02 0.02) = 0.053% Distance limit 4.50 A violated in 20 structures by 1.38 A, eliminated. Peak unassigned. Peak 1139 (0.59, 10.20, 129.00 ppm): 7 chemical-shift based assignments, quality = 0.513, support = 1.04, residual support = 6.44: QG1 VAL 83 - HE1 TRP 27 3.78 +/- 0.64 88.201% * 20.1807% (0.41 1.06 5.45) = 79.717% kept QD1 LEU 73 - HE1 TRP 27 6.23 +/- 0.22 6.146% * 45.6893% (0.87 1.14 14.27) = 12.577% kept QD2 LEU 80 - HE1 TRP 27 6.31 +/- 0.74 5.485% * 31.3523% (0.99 0.69 3.83) = 7.701% kept QD1 LEU 104 - HE1 TRP 27 12.90 +/- 0.44 0.077% * 0.8003% (0.87 0.02 0.02) = 0.003% QD1 LEU 63 - HE1 TRP 27 14.13 +/- 0.84 0.053% * 0.8003% (0.87 0.02 0.02) = 0.002% QD2 LEU 115 - HE1 TRP 27 18.27 +/- 0.63 0.010% * 0.9206% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - HE1 TRP 27 15.71 +/- 1.09 0.029% * 0.2565% (0.28 0.02 0.02) = 0.000% Distance limit 4.45 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 = 0.507, support = 1.33, residual support = 12.2: QD2 LEU 31 - HE1 TRP 27 4.04 +/- 0.48 76.132% * 43.3252% (0.31 1.61 13.50) = 70.917% kept QG2 VAL 43 - HE1 TRP 27 5.33 +/- 0.74 23.868% * 56.6748% (0.99 0.65 8.91) = 29.083% kept Distance limit 3.88 A violated in 0 structures by 0.08 A, kept. Peak 1141 (2.19, 8.12, 116.43 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.34, residual support = 27.6: HB2 GLU- 25 - HN THR 26 2.75 +/- 0.19 94.165% * 98.9099% (0.90 5.34 27.60) = 99.995% kept HG3 GLU- 29 - HN THR 26 4.52 +/- 0.30 5.827% * 0.0817% (0.20 0.02 2.20) = 0.005% QG GLN 17 - HN THR 26 15.66 +/- 1.60 0.004% * 0.3307% (0.80 0.02 0.02) = 0.000% HB2 MET 96 - HN THR 26 15.32 +/- 0.47 0.003% * 0.1275% (0.31 0.02 0.02) = 0.000% HB VAL 70 - HN THR 26 19.75 +/- 0.48 0.001% * 0.2999% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN THR 26 21.16 +/- 0.25 0.000% * 0.2505% (0.61 0.02 0.02) = 0.000% Distance limit 3.58 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 = 27.6: HB3 GLU- 25 - HN THR 26 3.09 +/- 0.24 99.227% * 95.4993% (0.57 5.26 27.60) = 99.996% kept HG3 GLN 30 - HN THR 26 7.76 +/- 0.53 0.525% * 0.5359% (0.84 0.02 5.29) = 0.003% HB2 GLN 30 - HN THR 26 9.09 +/- 0.24 0.175% * 0.3375% (0.53 0.02 5.29) = 0.001% HB ILE 19 - HN THR 26 10.82 +/- 0.46 0.060% * 0.1270% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 26 15.91 +/- 0.88 0.006% * 0.4903% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 26 17.59 +/- 0.34 0.003% * 0.4903% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN THR 26 19.77 +/- 1.29 0.002% * 0.3891% (0.61 0.02 0.02) = 0.000% HB3 PRO 68 - HN THR 26 23.98 +/- 1.47 0.001% * 0.6402% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN THR 26 28.17 +/- 0.84 0.000% * 0.5359% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HN THR 26 24.19 +/- 0.65 0.000% * 0.1600% (0.25 0.02 0.02) = 0.000% HB VAL 108 - HN THR 26 25.46 +/- 1.07 0.000% * 0.1980% (0.31 0.02 0.02) = 0.000% HB ILE 119 - HN THR 26 28.02 +/- 0.46 0.000% * 0.3375% (0.53 0.02 0.02) = 0.000% HG2 PRO 68 - HN THR 26 25.16 +/- 0.67 0.000% * 0.0990% (0.15 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN THR 26 28.87 +/- 0.54 0.000% * 0.1600% (0.25 0.02 0.02) = 0.000% Distance limit 3.97 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 = 28.2: QG2 THR 26 - HN THR 26 3.48 +/- 0.10 99.954% * 98.0843% (0.95 4.46 28.17) = 100.000% kept HB2 LYS+ 74 - HN THR 26 12.96 +/- 0.44 0.038% * 0.4610% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN THR 26 22.22 +/- 1.54 0.002% * 0.4171% (0.90 0.02 0.02) = 0.000% HB3 LEU 40 - HN THR 26 19.56 +/- 0.58 0.003% * 0.2085% (0.45 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 26 24.50 +/- 0.60 0.001% * 0.2085% (0.45 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 26 27.53 +/- 0.89 0.000% * 0.3885% (0.84 0.02 0.02) = 0.000% QB ALA 120 - HN THR 26 26.18 +/- 0.41 0.001% * 0.1160% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HN THR 26 26.66 +/- 1.19 0.001% * 0.1160% (0.25 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.56, support = 0.0189, residual support = 0.0189: HB3 LEU 80 - HN THR 26 8.20 +/- 0.86 61.090% * 8.4695% (0.53 0.02 0.02) = 55.189% kept HB2 LEU 31 - HN THR 26 9.11 +/- 0.31 33.332% * 11.0578% (0.69 0.02 0.02) = 39.315% kept QG2 THR 77 - HN THR 26 13.66 +/- 0.30 2.828% * 7.8357% (0.49 0.02 0.02) = 2.364% QB ALA 88 - HN THR 26 16.39 +/- 0.22 0.951% * 13.9639% (0.87 0.02 0.02) = 1.417% HG2 LYS+ 99 - HN THR 26 19.93 +/- 0.65 0.308% * 15.5357% (0.97 0.02 0.02) = 0.510% HG2 LYS+ 38 - HN THR 26 19.97 +/- 0.31 0.298% * 16.0623% (1.00 0.02 0.02) = 0.510% HB3 ASP- 44 - HN THR 26 16.59 +/- 0.50 0.891% * 4.9686% (0.31 0.02 0.02) = 0.472% HB2 LEU 63 - HN THR 26 21.00 +/- 0.49 0.220% * 6.6181% (0.41 0.02 0.02) = 0.155% HG2 LYS+ 111 - HN THR 26 27.81 +/- 0.89 0.040% * 12.3026% (0.76 0.02 0.02) = 0.053% QB ALA 124 - HN THR 26 27.74 +/- 1.15 0.042% * 3.1858% (0.20 0.02 0.02) = 0.014% Distance limit 4.59 A violated in 20 structures by 2.97 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 = 38.4: O HA VAL 24 - HN GLU- 25 3.60 +/- 0.03 99.994% * 99.4543% (0.92 5.64 38.44) = 100.000% kept HA LYS+ 38 - HN GLU- 25 20.02 +/- 0.28 0.003% * 0.1570% (0.41 0.02 0.02) = 0.000% HA ALA 61 - HN GLU- 25 21.94 +/- 0.50 0.002% * 0.1570% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN GLU- 25 25.99 +/- 0.78 0.001% * 0.2317% (0.61 0.02 0.02) = 0.000% Distance limit 4.22 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 = 6.12, residual support = 126.6: O HB2 GLU- 25 - HN GLU- 25 2.40 +/- 0.44 99.264% * 98.5791% (0.61 6.12 126.59) = 99.998% kept HG3 GLU- 29 - HN GLU- 25 6.00 +/- 0.27 0.585% * 0.2381% (0.45 0.02 0.16) = 0.001% HB3 GLU- 29 - HN GLU- 25 8.01 +/- 0.68 0.148% * 0.0819% (0.15 0.02 0.16) = 0.000% QG GLN 17 - HN GLU- 25 17.92 +/- 1.54 0.001% * 0.2585% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HN GLU- 25 16.62 +/- 1.19 0.002% * 0.1477% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLU- 25 22.51 +/- 0.27 0.000% * 0.4763% (0.90 0.02 0.02) = 0.000% HB VAL 70 - HN GLU- 25 21.60 +/- 0.41 0.000% * 0.2183% (0.41 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1147 (2.02, 8.78, 120.28 ppm): 14 chemical-shift based assignments, quality = 0.566, support = 5.99, residual support = 126.6: O HB3 GLU- 25 - HN GLU- 25 2.92 +/- 0.62 99.833% * 96.0270% (0.57 5.99 126.59) = 99.999% kept HG3 GLN 30 - HN GLU- 25 10.19 +/- 0.59 0.092% * 0.4731% (0.84 0.02 0.02) = 0.000% HB2 GLN 30 - HN GLU- 25 11.20 +/- 0.25 0.048% * 0.2980% (0.53 0.02 0.02) = 0.000% HB ILE 19 - HN GLU- 25 13.18 +/- 0.42 0.019% * 0.1121% (0.20 0.02 0.02) = 0.000% QB GLU- 15 - HN GLU- 25 18.25 +/- 0.89 0.003% * 0.4328% (0.76 0.02 0.02) = 0.000% HB2 GLN 17 - HN GLU- 25 20.02 +/- 0.33 0.002% * 0.4328% (0.76 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLU- 25 20.49 +/- 1.17 0.001% * 0.3435% (0.61 0.02 0.02) = 0.000% HB3 PRO 68 - HN GLU- 25 26.29 +/- 1.34 0.000% * 0.5651% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLU- 25 28.33 +/- 0.89 0.000% * 0.4731% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 25 24.42 +/- 0.68 0.000% * 0.1412% (0.25 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 25 25.25 +/- 1.17 0.000% * 0.1748% (0.31 0.02 0.02) = 0.000% HB ILE 119 - HN GLU- 25 29.19 +/- 0.44 0.000% * 0.2980% (0.53 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 25 29.56 +/- 0.57 0.000% * 0.1412% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - HN GLU- 25 27.37 +/- 0.58 0.000% * 0.0874% (0.15 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 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 4.10 +/- 0.24 99.732% * 98.6904% (0.73 3.46 6.17) = 99.999% kept QG2 THR 77 - HN GLU- 25 13.42 +/- 0.36 0.087% * 0.5711% (0.73 0.02 0.02) = 0.001% QB ALA 34 - HN GLU- 25 12.46 +/- 0.15 0.132% * 0.2952% (0.38 0.02 0.02) = 0.000% QB ALA 88 - HN GLU- 25 15.41 +/- 0.26 0.037% * 0.2683% (0.34 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 25 18.73 +/- 0.33 0.012% * 0.1751% (0.22 0.02 0.02) = 0.000% Distance limit 4.34 A violated in 0 structures by 0.00 A, kept. Peak 1149 (1.07, 8.78, 120.28 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.81, residual support = 38.4: QG2 VAL 24 - HN GLU- 25 3.42 +/- 0.30 99.997% * 99.2765% (0.97 4.81 38.44) = 100.000% kept QG1 VAL 107 - HN GLU- 25 20.39 +/- 0.52 0.002% * 0.1606% (0.38 0.02 0.02) = 0.000% HG LEU 63 - HN GLU- 25 24.31 +/- 1.10 0.001% * 0.3711% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN GLU- 25 30.43 +/- 1.01 0.000% * 0.1918% (0.45 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 1150 (2.52, 8.78, 120.28 ppm): 5 chemical-shift based assignments, quality = 0.965, support = 5.4, residual support = 126.6: HG2 GLU- 25 - HN GLU- 25 3.70 +/- 0.25 99.941% * 99.4447% (0.97 5.40 126.59) = 100.000% kept HB3 TRP 87 - HN GLU- 25 13.19 +/- 0.36 0.055% * 0.1177% (0.31 0.02 0.02) = 0.000% HB3 PHE 95 - HN GLU- 25 20.38 +/- 0.44 0.004% * 0.1856% (0.49 0.02 0.02) = 0.000% HG2 GLN 116 - HN GLU- 25 30.91 +/- 0.66 0.000% * 0.1568% (0.41 0.02 0.02) = 0.000% HG3 GLN 116 - HN GLU- 25 32.28 +/- 0.75 0.000% * 0.0951% (0.25 0.02 0.02) = 0.000% Distance limit 4.56 A violated in 0 structures by 0.00 A, kept. Peak 1151 (3.76, 9.21, 123.27 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.04, residual support = 63.5: O HA VAL 24 - HN VAL 24 2.79 +/- 0.05 99.999% * 99.2393% (0.92 4.04 63.49) = 100.000% kept HA ALA 61 - HN VAL 24 20.93 +/- 0.47 0.001% * 0.2189% (0.41 0.02 0.02) = 0.000% HA LYS+ 38 - HN VAL 24 21.09 +/- 0.25 0.001% * 0.2189% (0.41 0.02 0.02) = 0.000% HD2 PRO 68 - HN VAL 24 26.02 +/- 0.81 0.000% * 0.3229% (0.61 0.02 0.02) = 0.000% Distance limit 3.79 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 = 63.5: O HB VAL 24 - HN VAL 24 2.45 +/- 0.19 99.602% * 98.7032% (0.95 4.37 63.49) = 100.000% kept HB3 GLU- 79 - HN VAL 24 6.44 +/- 0.64 0.390% * 0.0736% (0.15 0.02 0.02) = 0.000% QB GLN 32 - HN VAL 24 12.28 +/- 0.35 0.007% * 0.4278% (0.90 0.02 0.02) = 0.000% HG3 GLU- 100 - HN VAL 24 21.88 +/- 0.78 0.000% * 0.4676% (0.98 0.02 0.02) = 0.000% HB2 PRO 68 - HN VAL 24 26.31 +/- 1.10 0.000% * 0.3277% (0.69 0.02 0.02) = 0.000% Distance limit 3.31 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 = 17.4: QG2 THR 23 - HN VAL 24 3.69 +/- 0.35 99.754% * 99.0448% (0.73 4.76 17.36) = 99.999% kept QG2 THR 77 - HN VAL 24 11.39 +/- 0.40 0.140% * 0.4165% (0.73 0.02 0.02) = 0.001% QB ALA 34 - HN VAL 24 13.16 +/- 0.14 0.057% * 0.2153% (0.38 0.02 0.02) = 0.000% QB ALA 88 - HN VAL 24 14.08 +/- 0.31 0.037% * 0.1957% (0.34 0.02 0.02) = 0.000% QG2 ILE 56 - HN VAL 24 17.14 +/- 0.35 0.011% * 0.1277% (0.22 0.02 0.02) = 0.000% Distance limit 4.24 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 = 0.897, support = 3.79, residual support = 63.5: QG1 VAL 24 - HN VAL 24 2.11 +/- 0.34 93.787% * 98.6014% (0.90 3.79 63.49) = 99.992% kept QG2 VAL 24 - HN VAL 24 3.65 +/- 0.14 6.211% * 0.1148% (0.20 0.02 63.49) = 0.008% HB3 LEU 31 - HN VAL 24 12.36 +/- 0.27 0.003% * 0.1292% (0.22 0.02 0.02) = 0.000% QG1 VAL 107 - HN VAL 24 19.31 +/- 0.54 0.000% * 0.5751% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN VAL 24 29.15 +/- 1.46 0.000% * 0.4646% (0.80 0.02 0.02) = 0.000% HG13 ILE 119 - HN VAL 24 25.34 +/- 0.49 0.000% * 0.1148% (0.20 0.02 0.02) = 0.000% Distance limit 3.35 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 = 2.98, residual support = 9.57: QD2 LEU 80 - HN VAL 24 2.57 +/- 0.30 94.581% * 96.4258% (0.76 2.98 9.57) = 99.992% kept QG1 VAL 83 - HN VAL 24 4.26 +/- 0.25 5.329% * 0.1307% (0.15 0.02 2.89) = 0.008% QD1 LEU 73 - HN VAL 24 8.72 +/- 0.35 0.073% * 0.8454% (1.00 0.02 0.02) = 0.001% QG2 VAL 41 - HN VAL 24 11.35 +/- 0.24 0.015% * 0.1147% (0.14 0.02 0.02) = 0.000% QD1 LEU 63 - HN VAL 24 18.12 +/- 0.77 0.001% * 0.8454% (1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HN VAL 24 19.27 +/- 0.40 0.001% * 0.4458% (0.53 0.02 0.02) = 0.000% QD2 LEU 63 - HN VAL 24 19.93 +/- 0.87 0.001% * 0.5139% (0.61 0.02 0.02) = 0.000% QD2 LEU 115 - HN VAL 24 21.93 +/- 0.68 0.000% * 0.6784% (0.80 0.02 0.02) = 0.000% Distance limit 3.78 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 = 23.0: HB2 HIS 22 - HN THR 23 4.55 +/- 0.03 99.971% * 99.6142% (0.99 5.06 22.97) = 100.000% kept HA LEU 63 - HN THR 23 21.08 +/- 0.35 0.010% * 0.3320% (0.84 0.02 0.02) = 0.000% HA2 GLY 101 - HN THR 23 19.43 +/- 1.86 0.019% * 0.0538% (0.14 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.04 A, kept. Peak 1157 (3.23, 7.33, 104.59 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 5.67, residual support = 23.0: HB3 HIS 22 - HN THR 23 4.06 +/- 0.17 99.985% * 99.7197% (0.76 5.67 22.97) = 100.000% kept HB2 PHE 95 - HN THR 23 18.14 +/- 0.45 0.013% * 0.0911% (0.20 0.02 0.02) = 0.000% HD3 ARG+ 54 - HN THR 23 25.20 +/- 0.81 0.002% * 0.1892% (0.41 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 1158 (2.58, 7.33, 104.59 ppm): 1 chemical-shift based assignment, quality = 0.998, support = 1.93, residual support = 4.08: HB3 CYS 21 - HN THR 23 3.52 +/- 0.47 100.000% *100.0000% (1.00 1.93 4.08) = 100.000% kept Distance limit 4.48 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 = 13.9: QG2 THR 26 - HN THR 23 3.30 +/- 0.48 99.757% * 94.8541% (0.73 2.07 13.88) = 99.997% kept HB2 LYS+ 74 - HN THR 23 9.64 +/- 0.50 0.232% * 1.1927% (0.95 0.02 0.02) = 0.003% HB3 LEU 40 - HN THR 23 19.23 +/- 0.57 0.003% * 0.9156% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 65 - HN THR 23 19.87 +/- 1.57 0.003% * 0.8157% (0.65 0.02 0.02) = 0.000% HG LEU 115 - HN THR 23 23.65 +/- 1.19 0.001% * 0.6137% (0.49 0.02 0.02) = 0.000% QB ALA 120 - HN THR 23 24.48 +/- 0.34 0.001% * 0.6137% (0.49 0.02 0.02) = 0.000% HD2 LYS+ 121 - HN THR 23 26.09 +/- 0.82 0.001% * 0.7138% (0.57 0.02 0.02) = 0.000% QD LYS+ 66 - HN THR 23 22.81 +/- 0.53 0.001% * 0.2807% (0.22 0.02 0.02) = 0.000% Distance limit 4.38 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 = 18.8: QG2 THR 23 - HN THR 23 3.18 +/- 0.64 99.805% * 97.7186% (0.41 4.79 18.85) = 99.999% kept QG2 THR 77 - HN THR 23 10.48 +/- 0.44 0.127% * 0.9583% (0.97 0.02 0.02) = 0.001% QB ALA 88 - HN THR 23 14.94 +/- 0.42 0.015% * 0.6424% (0.65 0.02 0.02) = 0.000% QB ALA 34 - HN THR 23 12.06 +/- 0.25 0.050% * 0.1532% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN THR 23 20.54 +/- 0.67 0.002% * 0.2211% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN THR 23 21.80 +/- 0.46 0.001% * 0.3065% (0.31 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.309, support = 2.21, residual support = 7.45: QD2 LEU 80 - HN THR 23 3.13 +/- 0.77 58.698% * 44.0292% (0.20 2.82 7.45) = 55.589% kept QD1 LEU 80 - HN THR 23 3.43 +/- 1.17 40.744% * 50.6641% (0.45 1.43 7.45) = 44.401% kept QD1 LEU 73 - HN THR 23 6.73 +/- 0.26 0.503% * 0.8290% (0.53 0.02 0.02) = 0.009% QG2 VAL 41 - HN THR 23 10.23 +/- 0.26 0.032% * 1.0193% (0.65 0.02 0.02) = 0.001% QD2 LEU 98 - HN THR 23 11.55 +/- 0.84 0.018% * 0.7064% (0.45 0.02 0.02) = 0.000% QD2 LEU 63 - HN THR 23 17.68 +/- 0.67 0.001% * 1.5722% (1.00 0.02 0.02) = 0.000% QD1 LEU 63 - HN THR 23 15.94 +/- 0.61 0.003% * 0.8290% (0.53 0.02 0.02) = 0.000% QD2 LEU 115 - HN THR 23 19.85 +/- 0.72 0.001% * 0.3508% (0.22 0.02 0.02) = 0.000% Distance limit 3.86 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 = 3.45, residual support = 33.6: O HB3 HIS 22 - HN HIS 22 2.68 +/- 0.14 100.000% * 99.5723% (0.98 3.45 33.64) = 100.000% kept HD3 ARG+ 54 - HN HIS 22 24.16 +/- 0.99 0.000% * 0.4277% (0.73 0.02 0.02) = 0.000% Distance limit 4.06 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 = 0.263, support = 6.37, residual support = 159.6: HG3 ARG+ 54 - HN ARG+ 54 3.74 +/- 0.14 82.901% * 94.8935% (0.26 6.38 159.82) = 99.858% kept QB ALA 57 - HN ARG+ 54 5.12 +/- 0.11 12.802% * 0.8183% (0.72 0.02 0.02) = 0.133% QB ALA 57 - HN ASP- 62 6.26 +/- 0.10 3.846% * 0.1531% (0.14 0.02 0.02) = 0.007% HD2 LYS+ 74 - HN ARG+ 54 12.61 +/- 0.39 0.059% * 0.4800% (0.42 0.02 0.02) = 0.000% HD2 LYS+ 74 - HN ASP- 62 9.75 +/- 0.49 0.285% * 0.0898% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ARG+ 54 14.66 +/- 0.70 0.025% * 0.8574% (0.76 0.02 0.02) = 0.000% HB3 LEU 123 - HN ASP- 62 13.23 +/- 0.92 0.048% * 0.1964% (0.17 0.02 0.02) = 0.000% HB3 LEU 123 - HN ARG+ 54 24.11 +/- 0.99 0.001% * 1.0495% (0.93 0.02 0.02) = 0.000% QD LYS+ 33 - HN ASP- 62 18.55 +/- 1.58 0.006% * 0.1964% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 111 - HN ASP- 62 17.88 +/- 0.51 0.007% * 0.1604% (0.14 0.02 0.02) = 0.000% HG3 ARG+ 54 - HN ASP- 62 15.45 +/- 0.76 0.018% * 0.0557% (0.05 0.02 0.02) = 0.000% QD LYS+ 33 - HN ARG+ 54 26.43 +/- 1.23 0.001% * 1.0495% (0.93 0.02 0.02) = 0.000% Distance limit 4.28 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 = 3.39, residual support = 28.8: O HB2 CYS 21 - HN CYS 21 2.51 +/- 0.20 99.959% * 99.3991% (0.90 3.39 28.80) = 100.000% kept HB2 PHE 45 - HN CYS 21 10.42 +/- 0.26 0.022% * 0.1144% (0.18 0.02 0.02) = 0.000% QE LYS+ 111 - HN ILE 119 11.19 +/- 1.08 0.017% * 0.0637% (0.10 0.02 0.02) = 0.000% HB2 PHE 45 - HN ILE 119 15.34 +/- 0.23 0.002% * 0.0361% (0.06 0.02 0.02) = 0.000% QE LYS+ 111 - HN CYS 21 21.03 +/- 0.77 0.000% * 0.2016% (0.31 0.02 0.02) = 0.000% HB2 CYS 21 - HN ILE 119 20.69 +/- 0.45 0.000% * 0.1851% (0.28 0.02 0.02) = 0.000% Distance limit 3.44 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 = 3.32, residual support = 28.8: O HB3 CYS 21 - HN CYS 21 3.62 +/- 0.15 99.930% * 98.9079% (0.53 3.32 28.80) = 100.000% kept HG2 MET 96 - HN CYS 21 13.91 +/- 0.59 0.033% * 0.6868% (0.61 0.02 0.02) = 0.000% HG2 MET 96 - HN ILE 119 13.76 +/- 0.57 0.035% * 0.2170% (0.19 0.02 0.02) = 0.000% HB3 CYS 21 - HN ILE 119 22.22 +/- 0.43 0.002% * 0.1883% (0.17 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.285, support = 0.0184, residual support = 0.182: HG LEU 123 - HN ILE 119 6.97 +/- 0.73 52.907% * 3.5886% (0.32 0.02 0.27) = 66.239% kept QB LYS+ 66 - HN ILE 119 8.80 +/- 0.72 14.359% * 2.1815% (0.19 0.02 0.02) = 10.928% kept HB3 ASP- 105 - HN ILE 119 8.01 +/- 0.35 22.987% * 1.1101% (0.10 0.02 0.02) = 8.902% kept HB VAL 41 - HN CYS 21 12.31 +/- 0.76 1.828% * 9.1141% (0.80 0.02 0.02) = 5.814% kept QB LYS+ 33 - HN CYS 21 11.75 +/- 0.38 2.241% * 2.5341% (0.22 0.02 0.02) = 1.981% HG12 ILE 103 - HN CYS 21 16.76 +/- 0.50 0.271% * 10.5070% (0.92 0.02 0.02) = 0.993% QB LYS+ 66 - HN CYS 21 16.61 +/- 0.35 0.284% * 6.9036% (0.61 0.02 0.02) = 0.684% HG2 PRO 93 - HN CYS 21 15.57 +/- 0.62 0.418% * 3.8825% (0.34 0.02 0.02) = 0.566% HB3 PRO 52 - HN CYS 21 18.59 +/- 0.54 0.142% * 11.3569% (1.00 0.02 0.02) = 0.561% HG2 PRO 93 - HN ILE 119 13.22 +/- 0.33 1.105% * 1.2268% (0.11 0.02 0.02) = 0.473% HG12 ILE 103 - HN ILE 119 15.96 +/- 0.56 0.370% * 3.3201% (0.29 0.02 0.02) = 0.428% HB VAL 41 - HN ILE 119 16.08 +/- 0.69 0.353% * 2.8799% (0.25 0.02 0.02) = 0.354% HB3 PRO 52 - HN ILE 119 17.08 +/- 0.46 0.241% * 3.5886% (0.32 0.02 0.02) = 0.302% HB3 GLN 90 - HN CYS 21 15.92 +/- 0.93 0.389% * 1.9934% (0.18 0.02 0.02) = 0.270% HG3 PRO 68 - HN ILE 119 15.77 +/- 1.56 0.517% * 1.4786% (0.13 0.02 0.02) = 0.267% HB3 ASP- 105 - HN CYS 21 18.00 +/- 0.44 0.175% * 3.5131% (0.31 0.02 0.02) = 0.215% HB ILE 103 - HN CYS 21 19.17 +/- 0.39 0.119% * 4.2718% (0.38 0.02 0.02) = 0.178% HB ILE 103 - HN ILE 119 15.90 +/- 0.45 0.369% * 1.3499% (0.12 0.02 0.02) = 0.174% HG3 PRO 68 - HN CYS 21 19.83 +/- 0.53 0.098% * 4.6793% (0.41 0.02 0.02) = 0.160% HG2 ARG+ 54 - HN CYS 21 19.57 +/- 0.51 0.103% * 3.8825% (0.34 0.02 0.02) = 0.140% HG LEU 123 - HN CYS 21 23.80 +/- 0.58 0.033% * 11.3569% (1.00 0.02 0.02) = 0.130% QB LYS+ 102 - HN CYS 21 19.07 +/- 0.65 0.123% * 1.9934% (0.18 0.02 0.02) = 0.086% QB LYS+ 102 - HN ILE 119 16.19 +/- 0.52 0.328% * 0.6299% (0.06 0.02 0.02) = 0.072% HG2 ARG+ 54 - HN ILE 119 19.34 +/- 0.73 0.121% * 1.2268% (0.11 0.02 0.02) = 0.052% QB LYS+ 33 - HN ILE 119 21.20 +/- 0.55 0.065% * 0.8007% (0.07 0.02 0.02) = 0.018% HB3 GLN 90 - HN ILE 119 22.01 +/- 0.69 0.053% * 0.6299% (0.06 0.02 0.02) = 0.012% Distance limit 3.64 A violated in 20 structures by 2.64 A, eliminated. Peak unassigned. Peak 1168 (1.13, 7.93, 121.01 ppm): 14 chemical-shift based assignments, quality = 0.509, support = 5.61, residual support = 152.2: HG13 ILE 119 - HN ILE 119 3.06 +/- 0.55 65.175% * 41.6427% (0.31 6.94 246.69) = 59.427% kept QB ALA 20 - HN CYS 21 3.48 +/- 0.02 32.680% * 56.6978% (0.80 3.66 13.89) = 40.571% kept HG2 LYS+ 121 - HN ILE 119 6.73 +/- 0.31 0.668% * 0.0503% (0.13 0.02 1.68) = 0.001% QG2 VAL 107 - HN ILE 119 6.24 +/- 0.28 1.127% * 0.0272% (0.07 0.02 0.02) = 0.001% QG1 VAL 24 - HN CYS 21 9.07 +/- 0.61 0.118% * 0.1195% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN ILE 119 8.50 +/- 1.16 0.206% * 0.0503% (0.13 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 13.06 +/- 0.61 0.013% * 0.3738% (0.97 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 18.28 +/- 0.45 0.002% * 0.3797% (0.98 0.02 0.02) = 0.000% QG2 VAL 107 - HN CYS 21 14.51 +/- 0.42 0.006% * 0.0862% (0.22 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 18.42 +/- 0.35 0.001% * 0.0980% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 22.37 +/- 1.53 0.000% * 0.1592% (0.41 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 22.15 +/- 0.47 0.000% * 0.1181% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 23.56 +/- 0.51 0.000% * 0.1592% (0.41 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 22.49 +/- 1.26 0.000% * 0.0378% (0.10 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.55, support = 0.0191, residual support = 1.29: QD2 LEU 73 - HN CYS 21 5.64 +/- 0.27 39.247% * 8.8809% (0.57 0.02 2.83) = 45.326% kept QG2 THR 46 - HN CYS 21 6.58 +/- 0.44 16.637% * 8.2529% (0.53 0.02 0.02) = 17.856% kept QG1 VAL 43 - HN CYS 21 7.69 +/- 0.63 6.833% * 13.6068% (0.87 0.02 0.02) = 12.092% kept QG2 VAL 18 - HN CYS 21 7.36 +/- 0.59 8.921% * 10.1476% (0.65 0.02 0.02) = 11.772% kept QD1 ILE 19 - HN CYS 21 6.41 +/- 0.27 18.520% * 3.4923% (0.22 0.02 0.02) = 8.411% kept QD1 ILE 56 - HN ILE 119 7.51 +/- 0.26 7.085% * 1.5299% (0.10 0.02 0.02) = 1.410% HG LEU 31 - HN CYS 21 10.72 +/- 0.70 0.893% * 11.3906% (0.73 0.02 0.02) = 1.322% QG1 VAL 41 - HN CYS 21 11.31 +/- 0.37 0.610% * 15.3758% (0.98 0.02 0.02) = 1.220% QG1 VAL 43 - HN ILE 119 12.67 +/- 0.29 0.305% * 4.2996% (0.27 0.02 0.02) = 0.171% QG2 VAL 18 - HN ILE 119 12.18 +/- 0.36 0.391% * 3.2065% (0.20 0.02 0.02) = 0.163% QG1 VAL 41 - HN ILE 119 14.23 +/- 0.24 0.150% * 4.8586% (0.31 0.02 0.02) = 0.095% QD1 ILE 56 - HN CYS 21 15.15 +/- 0.33 0.103% * 4.8416% (0.31 0.02 0.02) = 0.065% QD2 LEU 73 - HN ILE 119 14.37 +/- 0.92 0.160% * 2.8063% (0.18 0.02 0.02) = 0.058% QG2 THR 46 - HN ILE 119 15.92 +/- 0.28 0.076% * 2.6078% (0.17 0.02 0.02) = 0.026% QD1 ILE 19 - HN ILE 119 17.30 +/- 1.44 0.055% * 1.1035% (0.07 0.02 0.02) = 0.008% HG LEU 31 - HN ILE 119 21.51 +/- 0.93 0.013% * 3.5993% (0.23 0.02 0.02) = 0.006% Distance limit 4.47 A violated in 16 structures by 0.41 A, eliminated. Peak unassigned. Peak 1170 (0.57, 7.93, 121.01 ppm): 16 chemical-shift based assignments, quality = 0.222, support = 3.54, residual support = 8.42: QD2 LEU 115 - HN ILE 119 3.35 +/- 0.20 68.913% * 11.8984% (0.07 3.86 11.53) = 65.615% kept QD1 LEU 73 - HN CYS 21 5.24 +/- 0.25 4.962% * 75.7272% (0.53 3.29 2.83) = 30.068% kept QD1 LEU 80 - HN CYS 21 5.80 +/- 1.46 5.727% * 8.6651% (0.45 0.44 0.02) = 3.971% kept QD2 LEU 63 - HN ILE 119 4.87 +/- 0.66 9.005% * 0.2760% (0.32 0.02 0.02) = 0.199% QD1 LEU 63 - HN ILE 119 4.87 +/- 0.67 9.288% * 0.1455% (0.17 0.02 0.02) = 0.108% QD2 LEU 80 - HN CYS 21 6.40 +/- 0.68 1.700% * 0.1732% (0.20 0.02 0.02) = 0.024% QG2 VAL 41 - HN CYS 21 8.82 +/- 0.39 0.211% * 0.5662% (0.65 0.02 0.02) = 0.010% QD2 LEU 98 - HN CYS 21 10.32 +/- 0.72 0.092% * 0.3924% (0.45 0.02 0.02) = 0.003% QD1 LEU 63 - HN CYS 21 12.23 +/- 0.53 0.033% * 0.4605% (0.53 0.02 0.02) = 0.001% QD2 LEU 63 - HN CYS 21 13.93 +/- 0.53 0.015% * 0.8734% (1.00 0.02 0.02) = 0.001% QD2 LEU 98 - HN ILE 119 12.45 +/- 0.63 0.027% * 0.1240% (0.14 0.02 0.02) = 0.000% QG2 VAL 41 - HN ILE 119 14.02 +/- 0.37 0.013% * 0.1789% (0.20 0.02 0.02) = 0.000% QD2 LEU 115 - HN CYS 21 16.16 +/- 0.63 0.006% * 0.1949% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HN ILE 119 15.92 +/- 0.42 0.006% * 0.1455% (0.17 0.02 0.02) = 0.000% QD1 LEU 80 - HN ILE 119 19.52 +/- 1.45 0.002% * 0.1240% (0.14 0.02 0.02) = 0.000% QD2 LEU 80 - HN ILE 119 20.33 +/- 0.48 0.001% * 0.0547% (0.06 0.02 0.02) = 0.000% Distance limit 4.51 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 = 0.284, support = 5.58, residual support = 33.8: HN THR 118 - HN ILE 119 2.53 +/- 0.06 97.107% * 50.9900% (0.28 5.65 34.32) = 97.492% kept HN GLN 116 - HN ILE 119 4.60 +/- 0.09 2.702% * 47.1134% (0.53 2.76 14.56) = 2.506% kept HN GLU- 114 - HN ILE 119 7.63 +/- 0.17 0.130% * 0.6140% (0.95 0.02 0.02) = 0.002% HN PHE 60 - HN ILE 119 8.98 +/- 0.16 0.049% * 0.0878% (0.14 0.02 0.02) = 0.000% HN LEU 71 - HN ILE 119 15.57 +/- 0.43 0.002% * 0.6140% (0.95 0.02 0.02) = 0.000% HN LEU 71 - HN CYS 21 13.03 +/- 0.24 0.005% * 0.1940% (0.30 0.02 0.02) = 0.000% HN PHE 60 - HN CYS 21 13.41 +/- 0.26 0.004% * 0.0278% (0.04 0.02 0.02) = 0.000% HN GLU- 114 - HN CYS 21 22.54 +/- 0.47 0.000% * 0.1940% (0.30 0.02 0.02) = 0.000% HN GLN 116 - HN CYS 21 21.80 +/- 0.48 0.000% * 0.1079% (0.17 0.02 0.02) = 0.000% HN THR 118 - HN CYS 21 21.28 +/- 0.41 0.000% * 0.0570% (0.09 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.341, support = 2.72, residual support = 17.7: QE PHE 59 - HN ILE 119 3.55 +/- 0.27 90.244% * 35.2614% (0.22 3.00 19.62) = 84.716% kept HN HIS 122 - HN ILE 119 5.25 +/- 0.06 9.232% * 62.1583% (1.00 1.18 7.37) = 15.277% kept HN PHE 59 - HN ILE 119 8.66 +/- 0.16 0.455% * 0.5978% (0.57 0.02 19.62) = 0.007% HH2 TRP 87 - HN CYS 21 14.25 +/- 0.67 0.024% * 0.3329% (0.32 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 119 18.20 +/- 0.46 0.005% * 1.0535% (1.00 0.02 0.02) = 0.000% HN PHE 59 - HN CYS 21 16.01 +/- 0.26 0.011% * 0.1889% (0.18 0.02 0.02) = 0.000% QE PHE 59 - HN CYS 21 14.13 +/- 1.25 0.027% * 0.0743% (0.07 0.02 0.02) = 0.000% HN HIS 122 - HN CYS 21 21.22 +/- 0.46 0.002% * 0.3329% (0.32 0.02 0.02) = 0.000% Distance limit 4.11 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 = 13.9: HN ALA 20 - HN CYS 21 4.29 +/- 0.03 99.994% * 99.7794% (0.95 2.86 13.89) = 100.000% kept HN ALA 20 - HN ILE 119 21.49 +/- 0.32 0.006% * 0.2206% (0.30 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1175 (7.42, 7.92, 121.27 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.88, residual support = 49.0: T HN ALA 120 - HN ILE 119 2.70 +/- 0.06 98.140% * 98.9425% (1.00 5.88 49.01) = 99.995% kept HE21 GLN 116 - HN ILE 119 5.46 +/- 0.58 1.775% * 0.2693% (0.80 0.02 14.56) = 0.005% HN ALA 57 - HN ILE 119 10.37 +/- 0.19 0.031% * 0.2442% (0.73 0.02 0.02) = 0.000% HN ALA 124 - HN ILE 119 10.88 +/- 0.22 0.024% * 0.0839% (0.25 0.02 0.02) = 0.000% HE21 GLN 17 - HN CYS 21 11.81 +/- 1.97 0.024% * 0.0186% (0.06 0.02 0.02) = 0.000% HN ALA 57 - HN CYS 21 15.06 +/- 0.32 0.003% * 0.0772% (0.23 0.02 0.02) = 0.000% HE21 GLN 90 - HN CYS 21 16.85 +/- 2.09 0.002% * 0.0210% (0.06 0.02 0.02) = 0.000% HE21 GLN 17 - HN ILE 119 20.62 +/- 1.32 0.001% * 0.0589% (0.18 0.02 0.02) = 0.000% T HN ALA 120 - HN CYS 21 22.65 +/- 0.34 0.000% * 0.1063% (0.32 0.02 0.02) = 0.000% HE21 GLN 116 - HN CYS 21 22.85 +/- 0.89 0.000% * 0.0851% (0.25 0.02 0.02) = 0.000% HE21 GLN 90 - HN ILE 119 22.53 +/- 1.79 0.000% * 0.0666% (0.20 0.02 0.02) = 0.000% HN ALA 124 - HN CYS 21 25.96 +/- 0.80 0.000% * 0.0265% (0.08 0.02 0.02) = 0.000% Distance limit 3.33 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 = 5.52, residual support = 34.3: HB THR 118 - HN ILE 119 2.92 +/- 0.13 99.962% * 98.1229% (0.98 5.52 34.32) = 100.000% kept HA ILE 89 - HN ILE 119 17.77 +/- 0.40 0.002% * 0.3255% (0.90 0.02 0.02) = 0.000% HA ILE 89 - HN CYS 21 14.75 +/- 0.33 0.006% * 0.1028% (0.28 0.02 0.02) = 0.000% HB3 SER 82 - HN CYS 21 13.47 +/- 0.78 0.011% * 0.0471% (0.13 0.02 0.02) = 0.000% HB THR 39 - HN CYS 21 14.91 +/- 0.27 0.006% * 0.0876% (0.24 0.02 0.02) = 0.000% HB THR 39 - HN ILE 119 18.54 +/- 0.39 0.002% * 0.2773% (0.76 0.02 0.02) = 0.000% QB SER 13 - HN CYS 21 15.57 +/- 1.24 0.005% * 0.0833% (0.23 0.02 0.02) = 0.000% HB3 SER 37 - HN CYS 21 16.38 +/- 0.37 0.003% * 0.1028% (0.28 0.02 0.02) = 0.000% HB3 SER 37 - HN ILE 119 21.62 +/- 0.35 0.001% * 0.3255% (0.90 0.02 0.02) = 0.000% HB THR 118 - HN CYS 21 19.02 +/- 0.40 0.001% * 0.1124% (0.31 0.02 0.02) = 0.000% QB SER 13 - HN ILE 119 24.26 +/- 1.32 0.000% * 0.2635% (0.73 0.02 0.02) = 0.000% HB3 SER 82 - HN ILE 119 27.51 +/- 0.41 0.000% * 0.1492% (0.41 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 1178 (2.26, 7.92, 121.27 ppm): 20 chemical-shift based assignments, quality = 0.897, support = 7.44, residual support = 246.7: HG12 ILE 119 - HN ILE 119 2.46 +/- 0.16 99.656% * 97.6097% (0.90 7.44 246.69) = 100.000% kept HB2 ASP- 44 - HN CYS 21 7.85 +/- 0.42 0.103% * 0.0829% (0.28 0.02 0.02) = 0.000% HB2 ASP- 105 - HN ILE 119 7.66 +/- 0.39 0.125% * 0.0396% (0.14 0.02 0.02) = 0.000% HB3 PHE 72 - HN CYS 21 8.87 +/- 0.35 0.049% * 0.0893% (0.30 0.02 0.02) = 0.000% HB2 ASP- 44 - HN ILE 119 12.97 +/- 0.40 0.005% * 0.2625% (0.90 0.02 0.02) = 0.000% QG GLU- 14 - HN CYS 21 11.50 +/- 1.48 0.015% * 0.0854% (0.29 0.02 0.02) = 0.000% HB2 GLU- 29 - HN CYS 21 9.89 +/- 0.58 0.025% * 0.0487% (0.17 0.02 0.02) = 0.000% HB3 PHE 72 - HN ILE 119 13.85 +/- 0.76 0.003% * 0.2825% (0.97 0.02 0.02) = 0.000% QG GLU- 15 - HN CYS 21 12.32 +/- 1.02 0.008% * 0.0741% (0.25 0.02 0.02) = 0.000% QG GLN 90 - HN CYS 21 13.42 +/- 1.79 0.006% * 0.0917% (0.31 0.02 0.02) = 0.000% QG GLN 90 - HN ILE 119 18.93 +/- 0.71 0.001% * 0.2901% (0.99 0.02 0.02) = 0.000% QG GLU- 15 - HN ILE 119 19.10 +/- 0.93 0.001% * 0.2344% (0.80 0.02 0.02) = 0.000% HG3 MET 92 - HN ILE 119 18.03 +/- 0.49 0.001% * 0.1203% (0.41 0.02 0.02) = 0.000% QG GLU- 14 - HN ILE 119 22.10 +/- 1.07 0.000% * 0.2702% (0.92 0.02 0.02) = 0.000% HG12 ILE 119 - HN CYS 21 19.32 +/- 0.63 0.000% * 0.0829% (0.28 0.02 0.02) = 0.000% HG3 MET 92 - HN CYS 21 18.10 +/- 1.04 0.001% * 0.0380% (0.13 0.02 0.02) = 0.000% QB MET 11 - HN CYS 21 20.09 +/- 1.91 0.000% * 0.0315% (0.11 0.02 0.02) = 0.000% HB2 GLU- 29 - HN ILE 119 26.33 +/- 0.59 0.000% * 0.1540% (0.53 0.02 0.02) = 0.000% HB2 ASP- 105 - HN CYS 21 19.20 +/- 0.34 0.000% * 0.0125% (0.04 0.02 0.02) = 0.000% QB MET 11 - HN ILE 119 28.82 +/- 1.65 0.000% * 0.0998% (0.34 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 1179 (2.04, 7.92, 121.27 ppm): 24 chemical-shift based assignments, quality = 0.923, support = 7.53, residual support = 246.7: O HB ILE 119 - HN ILE 119 2.34 +/- 0.15 99.806% * 97.4776% (0.92 7.53 246.69) = 100.000% kept HG3 GLN 30 - HN CYS 21 7.90 +/- 0.78 0.088% * 0.0879% (0.31 0.02 0.02) = 0.000% HB2 GLN 30 - HN CYS 21 8.68 +/- 0.60 0.045% * 0.0818% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 119 9.99 +/- 0.60 0.019% * 0.1153% (0.41 0.02 0.02) = 0.000% HB VAL 108 - HN ILE 119 12.04 +/- 0.67 0.006% * 0.2037% (0.73 0.02 0.02) = 0.000% HB2 GLN 17 - HN CYS 21 10.66 +/- 0.40 0.013% * 0.0302% (0.11 0.02 0.02) = 0.000% HB2 PRO 93 - HN ILE 119 14.09 +/- 0.35 0.002% * 0.0957% (0.34 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 119 16.73 +/- 1.32 0.001% * 0.2037% (0.73 0.02 0.02) = 0.000% HB3 GLU- 25 - HN CYS 21 11.57 +/- 0.36 0.008% * 0.0175% (0.06 0.02 0.02) = 0.000% HB2 PRO 93 - HN CYS 21 12.74 +/- 0.67 0.004% * 0.0302% (0.11 0.02 0.02) = 0.000% QB GLU- 15 - HN CYS 21 12.73 +/- 0.51 0.004% * 0.0302% (0.11 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ILE 119 17.86 +/- 0.33 0.001% * 0.1815% (0.65 0.02 0.02) = 0.000% HB2 GLN 30 - HN ILE 119 21.04 +/- 0.61 0.000% * 0.2590% (0.92 0.02 0.02) = 0.000% HB3 GLU- 100 - HN ILE 119 21.23 +/- 0.67 0.000% * 0.2707% (0.97 0.02 0.02) = 0.000% HB2 GLN 17 - HN ILE 119 18.41 +/- 0.77 0.000% * 0.0957% (0.34 0.02 0.02) = 0.000% QB GLU- 15 - HN ILE 119 18.95 +/- 0.78 0.000% * 0.0957% (0.34 0.02 0.02) = 0.000% HG3 GLN 30 - HN ILE 119 22.58 +/- 0.71 0.000% * 0.2780% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - HN CYS 21 18.82 +/- 1.52 0.000% * 0.0644% (0.23 0.02 0.02) = 0.000% HB3 GLU- 100 - HN CYS 21 20.48 +/- 1.13 0.000% * 0.0855% (0.30 0.02 0.02) = 0.000% HB ILE 119 - HN CYS 21 21.09 +/- 0.36 0.000% * 0.0818% (0.29 0.02 0.02) = 0.000% HB VAL 108 - HN CYS 21 20.45 +/- 0.71 0.000% * 0.0644% (0.23 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN CYS 21 20.92 +/- 0.50 0.000% * 0.0573% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN CYS 21 21.97 +/- 0.81 0.000% * 0.0364% (0.13 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 119 29.64 +/- 0.43 0.000% * 0.0555% (0.20 0.02 0.02) = 0.000% Distance limit 3.02 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 = 0.953, support = 6.79, residual support = 235.6: HG13 ILE 119 - HN ILE 119 3.06 +/- 0.55 63.271% * 89.7489% (0.99 6.94 246.69) = 95.257% kept QB ALA 20 - HN CYS 21 3.48 +/- 0.02 30.902% * 9.1398% (0.19 3.66 13.89) = 4.738% kept QG1 VAL 107 - HN ILE 119 4.82 +/- 0.19 4.867% * 0.0516% (0.20 0.02 0.02) = 0.004% HG2 LYS+ 121 - HN ILE 119 6.73 +/- 0.31 0.632% * 0.0650% (0.25 0.02 1.68) = 0.001% HD3 LYS+ 112 - HN ILE 119 8.50 +/- 1.16 0.195% * 0.1582% (0.61 0.02 0.02) = 0.001% QG1 VAL 24 - HN CYS 21 9.07 +/- 0.61 0.112% * 0.0401% (0.15 0.02 0.02) = 0.000% HB3 LEU 31 - HN CYS 21 13.06 +/- 0.61 0.012% * 0.0822% (0.32 0.02 0.02) = 0.000% QB ALA 20 - HN ILE 119 18.42 +/- 0.35 0.001% * 0.1582% (0.61 0.02 0.02) = 0.000% HG13 ILE 119 - HN CYS 21 18.28 +/- 0.45 0.002% * 0.0817% (0.31 0.02 0.02) = 0.000% HB3 LEU 31 - HN ILE 119 22.15 +/- 0.47 0.000% * 0.2603% (1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HN CYS 21 15.22 +/- 0.54 0.004% * 0.0163% (0.06 0.02 0.02) = 0.000% QG1 VAL 24 - HN ILE 119 22.49 +/- 1.26 0.000% * 0.1270% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN CYS 21 22.37 +/- 1.53 0.000% * 0.0500% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN CYS 21 23.56 +/- 0.51 0.000% * 0.0206% (0.08 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.43, support = 0.0192, residual support = 4.23: HG3 LYS+ 74 - HN CYS 21 5.30 +/- 0.48 63.427% * 3.7747% (0.23 0.02 7.79) = 48.494% kept QD1 LEU 67 - HN ILE 119 8.52 +/- 2.26 8.231% * 15.1858% (0.92 0.02 0.02) = 25.317% kept HB VAL 75 - HN CYS 21 6.31 +/- 0.23 22.132% * 3.9726% (0.24 0.02 2.50) = 17.809% kept QD2 LEU 40 - HN ILE 119 10.05 +/- 0.33 1.399% * 15.5616% (0.95 0.02 0.02) = 4.409% kept QG2 ILE 103 - HN ILE 119 11.32 +/- 0.40 0.719% * 13.7407% (0.84 0.02 0.02) = 2.001% QD2 LEU 71 - HN CYS 21 9.28 +/- 0.58 2.646% * 1.2962% (0.08 0.02 0.02) = 0.695% QD1 LEU 67 - HN CYS 21 12.98 +/- 1.26 0.377% * 4.7985% (0.29 0.02 0.02) = 0.367% QD2 LEU 40 - HN CYS 21 13.09 +/- 0.49 0.288% * 4.9173% (0.30 0.02 0.02) = 0.287% QD1 ILE 103 - HN ILE 119 13.31 +/- 1.09 0.331% * 2.8810% (0.18 0.02 0.02) = 0.193% HB VAL 75 - HN ILE 119 17.79 +/- 0.60 0.046% * 12.5720% (0.76 0.02 0.02) = 0.118% HG3 LYS+ 74 - HN ILE 119 17.80 +/- 0.61 0.048% * 11.9456% (0.73 0.02 0.02) = 0.117% QG2 ILE 103 - HN CYS 21 15.65 +/- 0.46 0.099% * 4.3419% (0.26 0.02 0.02) = 0.087% QD2 LEU 71 - HN ILE 119 15.85 +/- 0.43 0.092% * 4.1020% (0.25 0.02 0.02) = 0.076% QD1 ILE 103 - HN CYS 21 14.49 +/- 0.59 0.164% * 0.9104% (0.06 0.02 0.02) = 0.030% Distance limit 3.56 A violated in 20 structures by 1.37 A, eliminated. Peak unassigned. Peak 1182 (0.21, 7.92, 121.27 ppm): 2 chemical-shift based assignments, quality = 0.566, support = 6.33, residual support = 34.3: QG2 THR 118 - HN ILE 119 3.69 +/- 0.13 99.976% * 99.9003% (0.57 6.33 34.32) = 100.000% kept QG2 THR 118 - HN CYS 21 14.87 +/- 0.36 0.024% * 0.0997% (0.18 0.02 0.02) = 0.000% Distance limit 4.30 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 = 0.808, support = 3.4, residual support = 44.3: QB ALA 120 - HN ILE 119 4.21 +/- 0.07 61.604% * 63.4495% (0.80 3.76 49.01) = 87.303% kept HG LEU 115 - HN ILE 119 5.23 +/- 0.58 19.922% * 16.6433% (0.80 0.99 11.53) = 7.406% kept HB3 LEU 115 - HN ILE 119 5.47 +/- 0.39 13.659% * 17.3070% (0.95 0.87 11.53) = 5.280% kept HG LEU 73 - HN CYS 21 6.86 +/- 0.30 3.412% * 0.0648% (0.15 0.02 2.83) = 0.005% HG LEU 67 - HN ILE 119 11.45 +/- 2.36 0.261% * 0.4174% (0.99 0.02 0.02) = 0.002% QG LYS+ 66 - HN ILE 119 9.07 +/- 0.76 0.711% * 0.1300% (0.31 0.02 0.02) = 0.002% HG LEU 40 - HN ILE 119 12.25 +/- 0.33 0.102% * 0.3983% (0.95 0.02 0.02) = 0.001% HB3 LEU 40 - HN ILE 119 13.26 +/- 0.42 0.063% * 0.2384% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 119 12.28 +/- 1.02 0.113% * 0.0737% (0.18 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 15.35 +/- 1.43 0.030% * 0.1259% (0.30 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 17.11 +/- 0.50 0.014% * 0.2050% (0.49 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 16.71 +/- 1.27 0.018% * 0.1319% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 19.57 +/- 1.64 0.007% * 0.2554% (0.61 0.02 0.02) = 0.000% HB3 LEU 40 - HN CYS 21 16.13 +/- 0.69 0.020% * 0.0753% (0.18 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 18.01 +/- 0.75 0.010% * 0.1259% (0.30 0.02 0.02) = 0.000% HG LEU 115 - HN CYS 21 19.42 +/- 1.23 0.007% * 0.1065% (0.25 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 17.01 +/- 0.58 0.014% * 0.0411% (0.10 0.02 0.02) = 0.000% HB3 LEU 67 - HN CYS 21 15.60 +/- 0.89 0.025% * 0.0233% (0.06 0.02 0.02) = 0.000% QB ALA 120 - HN CYS 21 20.94 +/- 0.28 0.004% * 0.1065% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 21.75 +/- 0.75 0.003% * 0.0807% (0.19 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.02 A, kept. Peak 1184 (0.13, 7.93, 121.01 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 1.75, residual support = 2.5: QG2 VAL 75 - HN CYS 21 4.07 +/- 0.17 98.480% * 98.2444% (1.00 1.75 2.50) = 99.992% kept QG2 VAL 42 - HN CYS 21 10.71 +/- 0.88 0.385% * 1.0644% (0.95 0.02 0.02) = 0.004% QG2 VAL 42 - HN ILE 119 8.69 +/- 0.45 1.103% * 0.3364% (0.30 0.02 0.02) = 0.004% QG2 VAL 75 - HN ILE 119 15.61 +/- 0.39 0.032% * 0.3548% (0.32 0.02 0.02) = 0.000% Distance limit 4.43 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 2.20 +/- 0.06 99.998% * 98.0506% (0.84 3.60 14.85) = 100.000% kept QG2 VAL 107 - HN ALA 20 16.43 +/- 0.38 0.001% * 0.5842% (0.90 0.02 0.02) = 0.000% HB3 LEU 31 - HN ALA 20 14.89 +/- 0.61 0.001% * 0.2010% (0.31 0.02 0.02) = 0.000% HG13 ILE 103 - HN ALA 20 19.38 +/- 0.52 0.000% * 0.2920% (0.45 0.02 0.02) = 0.000% HG13 ILE 119 - HN ALA 20 18.89 +/- 0.48 0.000% * 0.2222% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 121 - HN ALA 20 24.71 +/- 0.47 0.000% * 0.6499% (1.00 0.02 0.02) = 0.000% Distance limit 3.17 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 = 2.04, residual support = 19.8: QG2 ILE 19 - HN ALA 20 2.26 +/- 0.17 99.998% * 99.5579% (0.99 2.04 19.80) = 100.000% kept QD1 LEU 98 - HN ALA 20 14.48 +/- 0.37 0.002% * 0.4421% (0.45 0.02 0.02) = 0.000% Distance limit 3.76 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 = 129.2: O HB ILE 19 - HN ILE 19 2.28 +/- 0.08 99.584% * 97.6815% (0.97 5.05 129.25) = 99.999% kept HB2 GLN 17 - HN ILE 19 5.87 +/- 0.22 0.356% * 0.2913% (0.73 0.02 0.02) = 0.001% QB GLU- 15 - HN ILE 19 8.19 +/- 0.58 0.051% * 0.2913% (0.73 0.02 0.02) = 0.000% HG2 PRO 68 - HN ILE 19 13.89 +/- 0.87 0.002% * 0.3704% (0.92 0.02 0.02) = 0.000% HB3 PRO 68 - HN ILE 19 12.97 +/- 1.56 0.004% * 0.1369% (0.34 0.02 0.02) = 0.000% HB3 GLU- 25 - HN ILE 19 15.46 +/- 0.73 0.001% * 0.3598% (0.90 0.02 0.02) = 0.000% QB GLU- 114 - HN ILE 19 18.14 +/- 0.62 0.000% * 0.3977% (0.99 0.02 0.02) = 0.000% HG3 PRO 58 - HN ILE 19 16.33 +/- 0.34 0.001% * 0.1116% (0.28 0.02 0.02) = 0.000% HB2 LEU 115 - HN ILE 19 17.73 +/- 0.56 0.000% * 0.1000% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN ILE 19 21.56 +/- 0.71 0.000% * 0.2595% (0.65 0.02 0.02) = 0.000% Distance limit 3.40 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 = 0.729, support = 5.18, residual support = 124.1: HG12 ILE 19 - HN ILE 19 3.74 +/- 0.29 74.223% * 80.1153% (0.73 5.36 129.25) = 95.859% kept HG LEU 73 - HN ILE 19 5.13 +/- 0.60 14.951% * 17.1045% (0.80 1.04 4.59) = 4.123% kept HB3 LYS+ 74 - HN ILE 19 5.38 +/- 0.48 9.459% * 0.0721% (0.18 0.02 7.40) = 0.011% QB ALA 61 - HN ILE 19 8.37 +/- 0.30 0.623% * 0.3972% (0.97 0.02 0.02) = 0.004% HB3 LEU 67 - HN ILE 19 10.23 +/- 1.07 0.267% * 0.4115% (1.00 0.02 0.02) = 0.002% QG LYS+ 66 - HN ILE 19 12.48 +/- 0.58 0.058% * 0.3893% (0.95 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 19 12.51 +/- 1.13 0.065% * 0.3437% (0.84 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 19 11.40 +/- 1.56 0.186% * 0.0916% (0.22 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 19 11.80 +/- 1.44 0.091% * 0.1270% (0.31 0.02 0.02) = 0.000% QB ALA 110 - HN ILE 19 15.15 +/- 0.61 0.018% * 0.3295% (0.80 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 19 13.54 +/- 1.36 0.040% * 0.1270% (0.31 0.02 0.02) = 0.000% HB3 LEU 115 - HN ILE 19 16.33 +/- 0.74 0.012% * 0.1270% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 19 20.58 +/- 0.96 0.003% * 0.2827% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ILE 19 19.47 +/- 0.91 0.004% * 0.0814% (0.20 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.02 A, kept. Peak 1189 (1.24, 8.93, 131.32 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.04, residual support = 129.2: HG13 ILE 19 - HN ILE 19 3.51 +/- 0.20 94.254% * 97.6643% (0.97 5.05 129.25) = 99.977% kept HG LEU 71 - HN ILE 19 6.99 +/- 1.27 3.333% * 0.3932% (0.98 0.02 0.02) = 0.014% HG2 LYS+ 74 - HN ILE 19 7.25 +/- 0.80 1.651% * 0.3976% (0.99 0.02 7.40) = 0.007% QG2 THR 39 - HN ILE 19 9.31 +/- 0.47 0.283% * 0.2755% (0.69 0.02 0.02) = 0.001% QB ALA 34 - HN ILE 19 9.00 +/- 0.47 0.370% * 0.0543% (0.14 0.02 0.02) = 0.000% QG2 ILE 56 - HN ILE 19 11.67 +/- 0.41 0.073% * 0.1000% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN ILE 19 15.67 +/- 1.19 0.014% * 0.4002% (1.00 0.02 0.02) = 0.000% QB ALA 91 - HN ILE 19 17.49 +/- 0.38 0.006% * 0.2755% (0.69 0.02 0.02) = 0.000% HG12 ILE 89 - HN ILE 19 16.31 +/- 0.35 0.010% * 0.1506% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ILE 19 18.64 +/- 0.73 0.004% * 0.1649% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 111 - HN ILE 19 21.89 +/- 0.55 0.002% * 0.1238% (0.31 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 1190 (0.84, 8.93, 131.32 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 4.52, residual support = 20.3: QG1 VAL 18 - HN ILE 19 2.49 +/- 0.28 98.514% * 96.1388% (0.34 4.52 20.28) = 99.987% kept QD1 LEU 71 - HN ILE 19 6.19 +/- 1.16 1.442% * 0.8567% (0.69 0.02 0.02) = 0.013% QG1 VAL 70 - HN ILE 19 9.67 +/- 0.68 0.039% * 0.5592% (0.45 0.02 0.02) = 0.000% QD1 LEU 123 - HN ILE 19 15.03 +/- 0.75 0.002% * 0.8567% (0.69 0.02 0.02) = 0.000% HB3 LEU 104 - HN ILE 19 16.84 +/- 0.35 0.001% * 1.2036% (0.97 0.02 0.02) = 0.000% QD2 LEU 123 - HN ILE 19 16.79 +/- 0.54 0.001% * 0.3849% (0.31 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.679, support = 4.74, residual support = 86.2: QD1 ILE 19 - HN ILE 19 3.34 +/- 1.19 47.239% * 36.2355% (0.57 5.02 129.25) = 61.319% kept QG2 VAL 18 - HN ILE 19 4.00 +/- 0.27 15.772% * 58.6057% (0.97 4.76 20.28) = 33.112% kept QD2 LEU 73 - HN ILE 19 3.45 +/- 0.81 36.491% * 4.2570% (0.22 1.50 4.59) = 5.565% kept QG1 VAL 43 - HN ILE 19 7.69 +/- 0.63 0.305% * 0.2527% (0.99 0.02 0.02) = 0.003% QG2 THR 46 - HN ILE 19 9.29 +/- 0.49 0.099% * 0.2286% (0.90 0.02 0.02) = 0.001% QG1 VAL 41 - HN ILE 19 9.66 +/- 0.41 0.065% * 0.2286% (0.90 0.02 0.02) = 0.001% HG LEU 31 - HN ILE 19 11.64 +/- 0.64 0.023% * 0.0870% (0.34 0.02 0.02) = 0.000% QD2 LEU 104 - HN ILE 19 14.93 +/- 0.56 0.005% * 0.1048% (0.41 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 1192 (1.43, 8.71, 131.46 ppm): 14 chemical-shift based assignments, quality = 0.676, support = 4.15, residual support = 18.8: HG12 ILE 19 - HN ALA 20 5.01 +/- 0.32 43.034% * 88.7426% (0.73 4.41 19.80) = 90.975% kept HB3 LYS+ 74 - HN ALA 20 4.84 +/- 0.29 52.570% * 7.1698% (0.18 1.48 8.28) = 8.979% kept HG LEU 73 - HN ALA 20 7.97 +/- 0.54 2.968% * 0.4434% (0.80 0.02 0.02) = 0.031% QB ALA 61 - HN ALA 20 10.31 +/- 0.43 0.576% * 0.5345% (0.97 0.02 0.02) = 0.007% HG LEU 80 - HN ALA 20 11.47 +/- 1.11 0.379% * 0.4626% (0.84 0.02 0.02) = 0.004% HB3 LEU 67 - HN ALA 20 14.65 +/- 1.06 0.073% * 0.5538% (1.00 0.02 0.02) = 0.001% HB2 LEU 80 - HN ALA 20 12.55 +/- 1.30 0.205% * 0.1709% (0.31 0.02 0.02) = 0.001% QG LYS+ 66 - HN ALA 20 15.91 +/- 0.66 0.043% * 0.5239% (0.95 0.02 0.02) = 0.001% QB ALA 110 - HN ALA 20 16.64 +/- 0.55 0.032% * 0.4434% (0.80 0.02 0.02) = 0.000% HG LEU 40 - HN ALA 20 16.05 +/- 1.42 0.046% * 0.1709% (0.31 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 20 15.76 +/- 1.70 0.055% * 0.1233% (0.22 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 20 19.57 +/- 0.75 0.012% * 0.1709% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 20 23.79 +/- 0.86 0.004% * 0.3804% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 20 23.74 +/- 0.82 0.004% * 0.1096% (0.20 0.02 0.02) = 0.000% Distance limit 4.73 A violated in 0 structures by 0.00 A, kept. Peak 1193 (1.43, 7.93, 121.01 ppm): 28 chemical-shift based assignments, quality = 0.173, support = 2.43, residual support = 7.69: HB3 LYS+ 74 - HN CYS 21 3.24 +/- 0.29 89.859% * 59.1230% (0.18 2.46 7.79) = 98.795% kept HB3 LEU 115 - HN ILE 119 5.47 +/- 0.39 4.863% * 11.6528% (0.10 0.87 11.53) = 1.054% HG LEU 80 - HN CYS 21 7.39 +/- 1.19 1.424% * 2.2970% (0.84 0.02 0.02) = 0.061% HG LEU 73 - HN CYS 21 6.86 +/- 0.30 1.110% * 2.2020% (0.80 0.02 2.83) = 0.045% HG12 ILE 19 - HN CYS 21 7.48 +/- 0.13 0.634% * 1.9969% (0.73 0.02 0.02) = 0.024% HB2 LEU 80 - HN CYS 21 8.40 +/- 1.39 0.466% * 0.8488% (0.31 0.02 0.02) = 0.007% QG LYS+ 66 - HN ILE 119 9.07 +/- 0.76 0.214% * 0.8220% (0.30 0.02 0.02) = 0.003% HD3 LYS+ 121 - HN ILE 119 7.39 +/- 0.90 0.999% * 0.1720% (0.06 0.02 1.68) = 0.003% QB ALA 61 - HN CYS 21 11.07 +/- 0.41 0.061% * 2.6539% (0.97 0.02 0.02) = 0.003% QB ALA 61 - HN ILE 119 10.75 +/- 0.16 0.072% * 0.8386% (0.30 0.02 0.02) = 0.001% QB ALA 110 - HN ILE 119 10.55 +/- 0.37 0.084% * 0.6958% (0.25 0.02 0.02) = 0.001% HB3 LEU 67 - HN ILE 119 12.28 +/- 1.02 0.036% * 0.8690% (0.32 0.02 0.02) = 0.001% QB ALA 110 - HN CYS 21 14.81 +/- 0.58 0.011% * 2.2020% (0.80 0.02 0.02) = 0.000% HB3 LEU 67 - HN CYS 21 15.60 +/- 0.89 0.008% * 2.7500% (1.00 0.02 0.02) = 0.000% HG LEU 67 - HN ILE 119 11.45 +/- 2.36 0.087% * 0.1935% (0.07 0.02 0.02) = 0.000% QG LYS+ 66 - HN CYS 21 17.01 +/- 0.58 0.005% * 2.6014% (0.95 0.02 0.02) = 0.000% HG LEU 40 - HN ILE 119 12.25 +/- 0.33 0.033% * 0.2682% (0.10 0.02 0.02) = 0.000% HG LEU 40 - HN CYS 21 15.35 +/- 1.43 0.010% * 0.8488% (0.31 0.02 0.02) = 0.000% HG LEU 67 - HN CYS 21 16.71 +/- 1.27 0.006% * 0.6122% (0.22 0.02 0.02) = 0.000% HG LEU 73 - HN ILE 119 17.11 +/- 0.50 0.005% * 0.6958% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - HN CYS 21 18.01 +/- 0.75 0.003% * 0.8488% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN CYS 21 21.75 +/- 0.75 0.001% * 1.8890% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ILE 119 19.57 +/- 1.64 0.003% * 0.5969% (0.22 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 119 20.40 +/- 0.72 0.002% * 0.6310% (0.23 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 119 23.07 +/- 1.25 0.001% * 0.7258% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN CYS 21 22.50 +/- 0.74 0.001% * 0.5442% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 119 18.45 +/- 0.32 0.003% * 0.1522% (0.06 0.02 0.02) = 0.000% HB2 LEU 80 - HN ILE 119 23.24 +/- 1.37 0.001% * 0.2682% (0.10 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 1194 (2.19, 7.45, 112.50 ppm): 7 chemical-shift based assignments, quality = 0.485, support = 3.17, residual support = 83.5: O QG GLN 17 - HE21 GLN 17 2.22 +/- 0.12 99.996% * 97.5005% (0.48 3.17 83.54) = 100.000% kept HB VAL 70 - HE21 GLN 17 12.94 +/- 1.06 0.003% * 0.5437% (0.43 0.02 0.02) = 0.000% HB2 GLU- 25 - HE21 GLN 17 20.60 +/- 2.38 0.000% * 0.7178% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 38 - HE21 GLN 17 21.61 +/- 1.57 0.000% * 0.6509% (0.51 0.02 0.02) = 0.000% HG3 GLU- 29 - HE21 GLN 17 19.01 +/- 2.31 0.000% * 0.2492% (0.20 0.02 0.02) = 0.000% HB2 MET 96 - HE21 GLN 17 18.64 +/- 1.29 0.000% * 0.1996% (0.16 0.02 0.02) = 0.000% HB2 GLN 90 - HE21 GLN 17 25.76 +/- 1.92 0.000% * 0.1383% (0.11 0.02 0.02) = 0.000% Distance limit 4.27 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 = 5.65, residual support = 51.1: T HN VAL 18 - HN GLN 17 4.41 +/- 0.01 99.207% * 99.6661% (0.73 5.65 51.09) = 99.997% kept HN SER 13 - HN GLN 17 10.11 +/- 0.77 0.793% * 0.3339% (0.69 0.02 0.02) = 0.003% Distance limit 4.26 A violated in 0 structures by 0.15 A, kept. Peak 1196 (7.68, 8.27, 122.56 ppm): 3 chemical-shift based assignments, quality = 0.891, support = 5.65, residual support = 51.1: T HN GLN 17 - HN VAL 18 4.41 +/- 0.01 99.815% * 99.2427% (0.89 5.65 51.09) = 99.999% kept HD21 ASN 69 - HN VAL 18 12.92 +/- 1.06 0.177% * 0.3799% (0.96 0.02 0.02) = 0.001% HN TRP 87 - HN VAL 18 21.09 +/- 0.44 0.008% * 0.3774% (0.96 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 1197 (8.46, 8.93, 131.32 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 3.25, residual support = 7.4: T HN LYS+ 74 - HN ILE 19 4.06 +/- 0.29 99.751% * 96.8768% (0.41 3.25 7.40) = 99.997% kept HN THR 46 - HN ILE 19 11.26 +/- 0.47 0.225% * 1.2119% (0.84 0.02 0.02) = 0.003% HN MET 92 - HN ILE 19 19.02 +/- 0.46 0.010% * 1.4003% (0.97 0.02 0.02) = 0.000% HN MET 11 - HN ILE 19 19.85 +/- 1.85 0.011% * 0.2239% (0.15 0.02 0.02) = 0.000% HN ASP- 113 - HN ILE 19 22.41 +/- 0.37 0.004% * 0.2871% (0.20 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 1198 (8.11, 9.21, 123.27 ppm): 4 chemical-shift based assignments, quality = 0.824, support = 2.82, residual support = 3.11: HN THR 26 - HN VAL 24 4.38 +/- 0.10 69.575% * 86.0099% (0.87 2.88 2.66) = 93.525% kept HN LEU 80 - HN VAL 24 5.28 +/- 0.96 30.380% * 13.6382% (0.20 2.00 9.57) = 6.475% kept HN ALA 34 - HN VAL 24 15.15 +/- 0.14 0.040% * 0.0933% (0.14 0.02 0.02) = 0.000% HN CYS 53 - HN VAL 24 21.50 +/- 0.53 0.005% * 0.2586% (0.38 0.02 0.02) = 0.000% Distance limit 4.59 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 = 17.4: HN THR 23 - HN VAL 24 4.28 +/- 0.15 96.893% * 97.9329% (0.98 3.71 17.36) = 99.991% kept HE3 TRP 27 - HN VAL 24 8.41 +/- 0.17 1.696% * 0.4113% (0.76 0.02 24.54) = 0.007% HD2 HIS 22 - HN VAL 24 8.74 +/- 0.29 1.369% * 0.1198% (0.22 0.02 0.02) = 0.002% QE PHE 95 - HN VAL 24 17.79 +/- 0.44 0.019% * 0.5334% (0.99 0.02 0.02) = 0.000% HD1 TRP 49 - HN VAL 24 18.43 +/- 1.02 0.016% * 0.1836% (0.34 0.02 0.02) = 0.000% HN LEU 67 - HN VAL 24 24.06 +/- 0.44 0.003% * 0.3696% (0.69 0.02 0.02) = 0.000% QD PHE 55 - HN VAL 24 24.85 +/- 0.42 0.003% * 0.4495% (0.84 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 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 2.23 +/- 0.34 100.000% *100.0000% (0.53 0.75 6.24) = 100.000% kept Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 1202 (8.08, 8.36, 120.50 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.92, residual support = 18.3: T HN ALA 34 - HN ASN 35 2.67 +/- 0.04 96.493% * 98.7791% (0.98 3.92 18.29) = 99.990% kept HN GLN 32 - HN ASN 35 4.65 +/- 0.07 3.505% * 0.2707% (0.53 0.02 6.93) = 0.010% T HN LEU 80 - HN ASN 35 19.52 +/- 0.63 0.001% * 0.4749% (0.92 0.02 0.02) = 0.000% HN SER 85 - HN ASN 35 20.06 +/- 0.63 0.001% * 0.1018% (0.20 0.02 0.02) = 0.000% HN CYS 53 - HN ASN 35 28.10 +/- 0.45 0.000% * 0.3736% (0.73 0.02 0.02) = 0.000% Distance limit 3.48 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 = 19.2: T HN SER 37 - HN GLU- 36 2.52 +/- 0.07 99.999% * 98.8476% (0.98 3.97 19.20) = 100.000% kept HN CYS 21 - HN GLU- 36 17.38 +/- 0.44 0.001% * 0.2087% (0.41 0.02 0.02) = 0.000% HN ILE 89 - HN GLU- 36 22.10 +/- 0.56 0.000% * 0.5032% (0.99 0.02 0.02) = 0.000% HN ILE 119 - HN GLU- 36 24.63 +/- 0.34 0.000% * 0.4404% (0.87 0.02 0.02) = 0.000% Distance limit 3.62 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 = 4.73, residual support = 15.3: T HN LYS+ 38 - HN THR 39 2.80 +/- 0.03 99.942% * 99.4497% (1.00 4.73 15.25) = 100.000% kept HN LEU 31 - HN THR 39 9.74 +/- 0.21 0.057% * 0.1171% (0.28 0.02 0.02) = 0.000% HN ASP- 62 - HN THR 39 19.31 +/- 0.27 0.001% * 0.1437% (0.34 0.02 0.02) = 0.000% HN ARG+ 54 - HN THR 39 29.50 +/- 0.25 0.000% * 0.2894% (0.69 0.02 0.02) = 0.000% Distance limit 3.37 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 2.87 +/- 0.15 99.833% * 99.8546% (0.76 4.00 16.41) = 100.000% kept HN PHE 72 - HN VAL 43 8.35 +/- 0.17 0.167% * 0.1454% (0.22 0.02 0.02) = 0.000% Distance limit 3.79 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 = 3.86, residual support = 6.65: HN LEU 73 - HN ASP- 44 3.90 +/- 0.13 95.993% * 98.1421% (0.38 3.87 6.65) = 99.978% kept HN VAL 42 - HN ASP- 44 6.66 +/- 0.19 3.915% * 0.5078% (0.38 0.02 0.02) = 0.021% HN LYS+ 106 - HN ASP- 44 12.48 +/- 0.24 0.091% * 1.3501% (1.00 0.02 0.02) = 0.001% Distance limit 4.23 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 = 5.67, residual support = 35.4: HN VAL 42 - HN VAL 43 4.39 +/- 0.09 67.166% * 71.9946% (0.38 6.26 40.30) = 84.644% kept HN LEU 73 - HN VAL 43 4.99 +/- 0.23 32.004% * 27.3941% (0.38 2.38 8.22) = 15.347% kept HN LYS+ 106 - HN VAL 43 9.13 +/- 0.16 0.830% * 0.6113% (1.00 0.02 0.02) = 0.009% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 1208 (7.58, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.831, support = 0.0197, residual support = 0.0197: HN ALA 84 - HN ASP- 44 10.94 +/- 0.41 30.248% * 23.7147% (1.00 0.02 0.02) = 37.304% kept HN LEU 63 - HN ASP- 44 10.19 +/- 0.27 45.819% * 15.3753% (0.65 0.02 0.02) = 36.636% kept HN LYS+ 111 - HN ASP- 44 12.82 +/- 0.45 11.726% * 23.7147% (1.00 0.02 0.02) = 14.462% kept HN ILE 56 - HN ASP- 44 12.99 +/- 0.34 10.715% * 18.1638% (0.76 0.02 0.02) = 10.121% kept HE21 GLN 32 - HN ASP- 44 18.30 +/- 1.15 1.492% * 19.0315% (0.80 0.02 0.02) = 1.477% Distance limit 4.23 A violated in 20 structures by 4.72 A, eliminated. Peak unassigned. Peak 1209 (7.26, 8.78, 123.55 ppm): 5 chemical-shift based assignments, quality = 0.429, support = 0.731, residual support = 2.33: QD PHE 60 - HN ASP- 44 4.54 +/- 0.14 94.137% * 55.5057% (0.41 0.75 2.42) = 96.361% kept QE PHE 59 - HN ASP- 44 8.15 +/- 1.32 5.060% * 38.6715% (0.92 0.23 0.02) = 3.609% kept HN PHE 59 - HN ASP- 44 11.06 +/- 0.28 0.458% * 2.0384% (0.57 0.02 0.02) = 0.017% HN LYS+ 66 - HN ASP- 44 12.78 +/- 0.31 0.193% * 3.2289% (0.90 0.02 0.02) = 0.011% HN LYS+ 81 - HN ASP- 44 13.30 +/- 0.37 0.151% * 0.5555% (0.15 0.02 0.02) = 0.002% Distance limit 4.51 A violated in 1 structures by 0.05 A, kept. Peak 1210 (7.68, 7.86, 120.86 ppm): 3 chemical-shift based assignments, quality = 0.653, support = 0.0197, residual support = 0.0197: HN GLN 17 - HN ASP- 62 11.11 +/- 0.37 77.301% * 29.1578% (0.63 0.02 0.02) = 73.424% kept HD21 ASN 69 - HN ASP- 62 13.91 +/- 0.91 21.347% * 36.0114% (0.77 0.02 0.02) = 25.042% kept HN TRP 87 - HN ASP- 62 21.88 +/- 0.40 1.352% * 34.8308% (0.75 0.02 0.02) = 1.535% Distance limit 3.42 A violated in 20 structures by 7.23 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 2.46 +/- 0.04 99.980% * 97.1730% (0.32 5.86 42.54) = 100.000% kept T HN ILE 56 - HN ASP- 62 10.73 +/- 0.09 0.015% * 0.4298% (0.42 0.02 0.02) = 0.000% HN LYS+ 111 - HN ASP- 62 13.01 +/- 0.23 0.005% * 0.7659% (0.75 0.02 0.02) = 0.000% HN ALA 84 - HN ASP- 62 21.42 +/- 0.41 0.000% * 0.7659% (0.75 0.02 0.02) = 0.000% HE21 GLN 32 - HN ASP- 62 26.62 +/- 0.95 0.000% * 0.8655% (0.84 0.02 0.02) = 0.000% Distance limit 3.25 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 = 0.908, support = 0.0197, residual support = 0.0197: HN PHE 45 - HN LEU 73 8.01 +/- 0.17 98.460% * 48.0011% (0.92 0.02 0.02) = 98.334% kept HN ALA 110 - HN LEU 73 16.14 +/- 0.79 1.540% * 51.9989% (1.00 0.02 0.02) = 1.666% Distance limit 4.00 A violated in 20 structures by 4.01 A, eliminated. Peak unassigned. Peak 1213 (8.51, 9.10, 128.88 ppm): 4 chemical-shift based assignments, quality = 0.449, support = 3.71, residual support = 18.2: HN VAL 75 - HN ASP- 76 4.38 +/- 0.06 66.950% * 44.3184% (0.28 4.63 26.74) = 61.938% kept HN ASP- 78 - HN ASP- 76 4.95 +/- 0.26 33.042% * 55.1817% (0.73 2.21 4.31) = 38.062% kept HN LYS+ 112 - HN ASP- 76 20.30 +/- 0.50 0.007% * 0.3086% (0.45 0.02 0.02) = 0.000% HN MET 11 - HN ASP- 76 28.35 +/- 2.83 0.001% * 0.1914% (0.28 0.02 0.02) = 0.000% Distance limit 4.59 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 = 5.44, residual support = 25.6: T HN LYS+ 111 - HN LYS+ 112 4.24 +/- 0.10 96.873% * 98.8640% (0.87 5.44 25.63) = 99.993% kept HN ILE 56 - HN LYS+ 112 7.58 +/- 0.20 3.033% * 0.2041% (0.49 0.02 7.38) = 0.006% HN LEU 63 - HN LYS+ 112 13.64 +/- 0.30 0.088% * 0.1573% (0.38 0.02 0.02) = 0.000% HN ALA 84 - HN LYS+ 112 21.90 +/- 0.49 0.005% * 0.3637% (0.87 0.02 0.02) = 0.000% HE21 GLN 32 - HN LYS+ 112 33.11 +/- 1.28 0.000% * 0.4109% (0.98 0.02 0.02) = 0.000% Distance limit 4.58 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 = 0.374, support = 0.0196, residual support = 0.0196: QD PHE 55 - HN GLN 116 7.95 +/- 0.58 83.162% * 11.5373% (0.28 0.02 0.02) = 70.533% kept QD PHE 60 - HN GLN 116 10.87 +/- 0.64 13.903% * 26.8436% (0.65 0.02 0.02) = 27.435% kept HN LYS+ 66 - HN GLN 116 14.25 +/- 0.60 2.660% * 8.2119% (0.20 0.02 0.02) = 1.606% HN LYS+ 81 - HN GLN 116 25.70 +/- 0.37 0.076% * 39.2529% (0.95 0.02 0.02) = 0.219% HE3 TRP 27 - HN GLN 116 21.83 +/- 0.45 0.200% * 14.1544% (0.34 0.02 0.02) = 0.208% Distance limit 4.32 A violated in 20 structures by 3.42 A, eliminated. Peak unassigned. Peak 1216 (3.69, 7.43, 118.69 ppm): 7 chemical-shift based assignments, quality = 0.785, support = 4.99, residual support = 43.0: O HA ILE 119 - HN ALA 120 3.63 +/- 0.01 81.794% * 60.8367% (0.80 5.14 49.01) = 87.695% kept HA THR 118 - HN ALA 120 4.67 +/- 0.12 18.136% * 38.5009% (0.67 3.89 0.49) = 12.305% kept HD3 PRO 58 - HN ALA 120 12.26 +/- 0.24 0.055% * 0.0540% (0.18 0.02 0.02) = 0.000% HA2 GLY 109 - HN ALA 120 15.99 +/- 0.39 0.011% * 0.1122% (0.38 0.02 0.02) = 0.000% HA ALA 84 - HN ALA 120 22.69 +/- 0.33 0.001% * 0.1655% (0.56 0.02 0.02) = 0.000% HA VAL 75 - HN ALA 120 22.16 +/- 0.21 0.002% * 0.1122% (0.38 0.02 0.02) = 0.000% HB2 TRP 49 - HN ALA 120 26.50 +/- 0.37 0.001% * 0.2185% (0.74 0.02 0.02) = 0.000% Distance limit 4.07 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 = 1.0, residual support = 5.51: HA SER 117 - HN ALA 120 3.54 +/- 0.08 99.891% * 96.3781% (0.92 1.00 5.51) = 99.999% kept HA ASP- 62 - HN ALA 120 11.55 +/- 0.38 0.085% * 1.0154% (0.49 0.02 0.02) = 0.001% HA ALA 57 - HN ALA 120 14.42 +/- 0.16 0.022% * 0.7935% (0.38 0.02 0.02) = 0.000% HB THR 26 - HN ALA 120 28.26 +/- 0.51 0.000% * 1.4750% (0.71 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 120 23.63 +/- 0.33 0.001% * 0.3380% (0.16 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1218 (2.48, 7.41, 111.00 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 4.07, residual support = 111.9: O HG3 GLN 116 - HE21 GLN 116 3.41 +/- 0.14 99.994% * 99.1206% (0.69 4.07 111.86) = 100.000% kept HG3 MET 96 - HE21 GLN 116 18.06 +/- 0.63 0.005% * 0.1579% (0.22 0.02 0.02) = 0.000% HB3 TRP 87 - HE21 GLN 116 22.47 +/- 0.65 0.001% * 0.4301% (0.61 0.02 0.02) = 0.000% HG2 GLU- 36 - HE21 GLN 116 30.60 +/- 1.37 0.000% * 0.2915% (0.41 0.02 0.02) = 0.000% Distance limit 4.60 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 = 0.549, support = 3.62, residual support = 88.4: HG LEU 115 - HE21 GLN 116 4.98 +/- 0.80 57.043% * 24.2595% (0.41 3.56 94.14) = 68.013% kept HB3 LEU 115 - HE21 GLN 116 6.79 +/- 0.68 7.515% * 70.0734% (0.95 4.48 94.14) = 25.880% kept QB ALA 120 - HE21 GLN 116 5.72 +/- 0.97 32.875% * 3.7678% (0.41 0.55 0.02) = 6.088% kept QG LYS+ 66 - HE21 GLN 116 9.37 +/- 0.82 1.075% * 0.2274% (0.69 0.02 0.02) = 0.012% QB ALA 61 - HE21 GLN 116 10.37 +/- 0.78 0.570% * 0.1129% (0.34 0.02 0.02) = 0.003% QB ALA 110 - HE21 GLN 116 10.07 +/- 0.94 0.711% * 0.0580% (0.18 0.02 0.02) = 0.002% HG LEU 67 - HE21 GLN 116 14.38 +/- 1.98 0.099% * 0.2872% (0.87 0.02 0.02) = 0.001% HG LEU 40 - HE21 GLN 116 16.98 +/- 0.55 0.027% * 0.3132% (0.95 0.02 0.02) = 0.000% HB3 LEU 67 - HE21 GLN 116 15.40 +/- 0.85 0.051% * 0.1611% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HE21 GLN 116 20.60 +/- 0.72 0.009% * 0.2872% (0.87 0.02 0.02) = 0.000% HB3 LEU 40 - HE21 GLN 116 17.80 +/- 0.66 0.021% * 0.0737% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 102 - HE21 GLN 116 24.86 +/- 1.53 0.003% * 0.3132% (0.95 0.02 0.02) = 0.000% HG LEU 80 - HE21 GLN 116 26.00 +/- 1.43 0.002% * 0.0655% (0.20 0.02 0.02) = 0.000% Distance limit 4.62 A violated in 0 structures by 0.00 A, kept. Peak 1220 (2.02, 8.66, 115.11 ppm): 12 chemical-shift based assignments, quality = 0.512, support = 1.21, residual support = 0.731: QB GLU- 114 - HN SER 117 4.90 +/- 0.08 57.382% * 60.7948% (0.61 1.11 0.84) = 77.024% kept HB ILE 119 - HN SER 117 5.25 +/- 0.17 37.829% * 27.2822% (0.20 1.53 0.38) = 22.787% kept HB2 LYS+ 111 - HN SER 117 7.61 +/- 0.73 4.727% * 1.7966% (1.00 0.02 0.02) = 0.188% HB3 PRO 68 - HN SER 117 20.68 +/- 1.38 0.012% * 1.5040% (0.84 0.02 0.02) = 0.000% HG2 PRO 68 - HN SER 117 19.25 +/- 1.62 0.019% * 0.8073% (0.45 0.02 0.02) = 0.000% HB2 GLN 17 - HN SER 117 21.96 +/- 0.82 0.007% * 1.7966% (1.00 0.02 0.02) = 0.000% QB GLU- 15 - HN SER 117 22.46 +/- 0.81 0.006% * 1.7966% (1.00 0.02 0.02) = 0.000% HB ILE 19 - HN SER 117 22.56 +/- 0.32 0.006% * 0.9473% (0.53 0.02 0.02) = 0.000% HG3 GLN 30 - HN SER 117 25.85 +/- 0.68 0.003% * 0.8073% (0.45 0.02 0.02) = 0.000% HB3 GLU- 100 - HN SER 117 23.88 +/- 0.58 0.004% * 0.4490% (0.25 0.02 0.02) = 0.000% HB2 GLN 30 - HN SER 117 24.33 +/- 0.57 0.004% * 0.3563% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - HN SER 117 32.21 +/- 0.48 0.001% * 1.6621% (0.92 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1221 (1.46, 8.66, 115.11 ppm): 10 chemical-shift based assignments, quality = 0.86, support = 2.4, residual support = 3.0: HG LEU 115 - HN SER 117 5.43 +/- 0.71 34.514% * 36.5336% (0.84 2.67 2.13) = 45.781% kept HB3 LEU 115 - HN SER 117 5.97 +/- 0.26 16.514% * 47.5962% (0.92 3.15 2.13) = 28.538% kept QB ALA 120 - HN SER 117 4.98 +/- 0.21 48.527% * 14.5744% (0.84 1.07 5.51) = 25.678% kept HG LEU 67 - HN SER 117 15.39 +/- 2.40 0.076% * 0.3210% (0.98 0.02 0.02) = 0.001% QG LYS+ 66 - HN SER 117 12.29 +/- 0.74 0.222% * 0.0911% (0.28 0.02 0.02) = 0.001% HG LEU 40 - HN SER 117 15.57 +/- 0.33 0.051% * 0.3023% (0.92 0.02 0.02) = 0.001% HB3 LEU 40 - HN SER 117 16.73 +/- 0.30 0.033% * 0.1986% (0.61 0.02 0.02) = 0.000% HB3 LEU 67 - HN SER 117 16.26 +/- 1.05 0.042% * 0.0505% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN SER 117 21.28 +/- 1.77 0.009% * 0.1854% (0.57 0.02 0.02) = 0.000% HG LEU 73 - HN SER 117 20.27 +/- 0.50 0.011% * 0.1468% (0.45 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 0 structures by 0.01 A, kept. Peak 1222 (2.99, 9.38, 128.74 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 3.29, residual support = 17.5: HB2 PHE 97 - HN LEU 104 3.92 +/- 0.22 94.004% * 98.2788% (1.00 3.29 17.53) = 99.978% kept QE LYS+ 106 - HN LEU 104 7.34 +/- 0.89 2.840% * 0.4580% (0.76 0.02 0.02) = 0.014% QE LYS+ 99 - HN LEU 104 7.20 +/- 0.48 3.023% * 0.2249% (0.38 0.02 19.89) = 0.007% HB3 TRP 27 - HN LEU 104 15.36 +/- 0.55 0.028% * 0.5940% (0.99 0.02 0.02) = 0.000% HB3 PHE 60 - HN LEU 104 14.51 +/- 0.71 0.041% * 0.3393% (0.57 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 104 13.38 +/- 0.52 0.065% * 0.1050% (0.18 0.02 0.02) = 0.000% Distance limit 4.63 A violated in 0 structures by 0.00 A, kept. Peak 1223 (1.83, 9.38, 128.74 ppm): 9 chemical-shift based assignments, quality = 0.922, support = 5.35, residual support = 34.0: HG12 ILE 103 - HN LEU 104 4.53 +/- 0.30 59.177% * 83.5535% (0.97 5.68 37.37) = 90.998% kept QB LYS+ 102 - HN LEU 104 5.04 +/- 0.32 32.561% * 14.9468% (0.49 2.01 0.31) = 8.957% kept HB VAL 41 - HN LEU 104 6.96 +/- 1.33 7.891% * 0.3050% (1.00 0.02 0.02) = 0.044% HB2 LEU 71 - HN LEU 104 11.30 +/- 0.46 0.255% * 0.1040% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HN LEU 104 14.53 +/- 0.41 0.054% * 0.2885% (0.95 0.02 0.02) = 0.000% HG LEU 123 - HN LEU 104 16.46 +/- 0.69 0.026% * 0.2331% (0.76 0.02 0.02) = 0.000% HG2 PRO 93 - HN LEU 104 18.37 +/- 0.28 0.013% * 0.2215% (0.73 0.02 0.02) = 0.000% QB LYS+ 65 - HN LEU 104 17.27 +/- 0.21 0.019% * 0.1145% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - HN LEU 104 22.73 +/- 0.38 0.004% * 0.2331% (0.76 0.02 0.02) = 0.000% Distance limit 4.53 A violated in 0 structures by 0.00 A, kept. Peak 1224 (1.41, 8.62, 122.05 ppm): 11 chemical-shift based assignments, quality = 0.606, support = 1.56, residual support = 24.0: QB LEU 98 - HN ILE 103 4.24 +/- 0.09 99.697% * 87.5254% (0.61 1.56 23.98) = 99.995% kept HD3 LYS+ 121 - HN ILE 103 12.51 +/- 1.02 0.173% * 1.6588% (0.90 0.02 0.02) = 0.003% HB2 LEU 80 - HN ILE 103 17.73 +/- 0.96 0.019% * 1.8130% (0.98 0.02 0.02) = 0.000% HG LEU 80 - HN ILE 103 17.51 +/- 1.23 0.022% * 1.4135% (0.76 0.02 0.02) = 0.000% QB ALA 110 - HN ILE 103 17.87 +/- 0.42 0.018% * 1.4810% (0.80 0.02 0.02) = 0.000% HB3 LEU 67 - HN ILE 103 16.86 +/- 0.95 0.026% * 0.7604% (0.41 0.02 0.02) = 0.000% HG12 ILE 19 - HN ILE 103 19.82 +/- 0.60 0.010% * 1.6044% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ILE 103 19.85 +/- 0.26 0.010% * 1.6044% (0.87 0.02 0.02) = 0.000% QB ALA 61 - HN ILE 103 19.13 +/- 0.27 0.012% * 1.0471% (0.57 0.02 0.02) = 0.000% QG LYS+ 66 - HN ILE 103 19.72 +/- 0.85 0.010% * 0.4612% (0.25 0.02 0.02) = 0.000% QB ALA 12 - HN ILE 103 24.88 +/- 1.64 0.003% * 0.6309% (0.34 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 A, kept. Peak 1225 (0.73, 8.62, 122.05 ppm): 7 chemical-shift based assignments, quality = 0.772, support = 5.16, residual support = 33.0: QD2 LEU 104 - HN ILE 103 4.39 +/- 0.33 30.038% * 81.4948% (1.00 5.71 37.37) = 67.044% kept QD1 LEU 98 - HN ILE 103 3.79 +/- 0.33 67.906% * 17.7186% (0.31 4.02 23.98) = 32.952% kept QG1 VAL 41 - HN ILE 103 7.33 +/- 0.20 1.369% * 0.0565% (0.20 0.02 0.02) = 0.002% QG1 VAL 43 - HN ILE 103 8.35 +/- 0.58 0.663% * 0.0973% (0.34 0.02 0.02) = 0.002% QD1 ILE 19 - HN ILE 103 17.07 +/- 0.70 0.009% * 0.2753% (0.97 0.02 0.02) = 0.000% QG2 VAL 18 - HN ILE 103 16.75 +/- 0.42 0.009% * 0.1615% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HN ILE 103 18.18 +/- 0.37 0.006% * 0.1960% (0.69 0.02 0.02) = 0.000% Distance limit 4.55 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 = 6.84, residual support = 218.6: QD1 LEU 104 - HN LEU 104 4.05 +/- 0.06 94.898% * 97.1077% (0.41 6.84 218.67) = 99.985% kept QG2 VAL 41 - HN LEU 104 7.01 +/- 0.18 3.528% * 0.1367% (0.20 0.02 0.02) = 0.005% QD1 LEU 63 - HN LEU 104 9.40 +/- 0.38 0.633% * 0.6665% (0.97 0.02 0.02) = 0.005% QD2 LEU 63 - HN LEU 104 9.94 +/- 0.94 0.518% * 0.5015% (0.73 0.02 0.02) = 0.003% QD1 LEU 73 - HN LEU 104 10.61 +/- 0.52 0.305% * 0.6665% (0.97 0.02 0.02) = 0.002% QD2 LEU 115 - HN LEU 104 13.08 +/- 0.51 0.086% * 0.4744% (0.69 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 104 15.45 +/- 0.73 0.032% * 0.4468% (0.65 0.02 0.02) = 0.000% Distance limit 4.57 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 = 0.579, support = 4.19, residual support = 19.5: QD1 LEU 98 - HN ASP- 105 4.74 +/- 0.85 40.227% * 61.7766% (0.95 1.99 4.88) = 52.357% kept QD2 LEU 104 - HN ASP- 105 4.31 +/- 0.18 59.741% * 37.8525% (0.18 6.60 35.59) = 47.643% kept QG2 ILE 19 - HN ASP- 105 15.26 +/- 0.24 0.032% * 0.3710% (0.57 0.02 0.02) = 0.000% Distance limit 4.66 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 = 130.0: HG3 LYS+ 106 - HN LYS+ 106 3.10 +/- 0.56 97.361% * 95.5522% (0.90 4.04 130.04) = 99.996% kept HD3 LYS+ 121 - HN LYS+ 106 7.24 +/- 1.36 1.808% * 0.0924% (0.18 0.02 0.02) = 0.002% QB LEU 98 - HN LYS+ 106 8.94 +/- 0.10 0.266% * 0.2170% (0.41 0.02 0.02) = 0.001% HG LEU 98 - HN LYS+ 106 8.70 +/- 0.89 0.364% * 0.1175% (0.22 0.02 0.02) = 0.000% HB VAL 42 - HN LYS+ 106 11.16 +/- 0.36 0.069% * 0.5266% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 106 12.44 +/- 1.40 0.035% * 0.5231% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 106 14.62 +/- 0.42 0.014% * 0.5093% (0.97 0.02 0.02) = 0.000% HB3 PRO 93 - HN LYS+ 106 12.94 +/- 0.39 0.031% * 0.1800% (0.34 0.02 0.02) = 0.000% QB ALA 84 - HN LYS+ 106 13.39 +/- 0.26 0.025% * 0.1629% (0.31 0.02 0.02) = 0.000% HB3 LEU 73 - HN LYS+ 106 16.85 +/- 0.37 0.006% * 0.5266% (1.00 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 106 15.11 +/- 0.66 0.013% * 0.0814% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 106 20.12 +/- 0.50 0.002% * 0.5266% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 106 20.88 +/- 0.54 0.002% * 0.5173% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LYS+ 106 18.26 +/- 0.29 0.004% * 0.1044% (0.20 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 106 26.08 +/- 1.39 0.000% * 0.3625% (0.69 0.02 0.02) = 0.000% Distance limit 4.64 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 = 2.84, residual support = 19.8: QG1 VAL 107 - HN LYS+ 106 3.92 +/- 0.21 99.759% * 97.0360% (0.53 2.84 19.84) = 99.998% kept HG LEU 63 - HN LYS+ 106 11.71 +/- 0.46 0.148% * 0.9443% (0.73 0.02 0.02) = 0.001% QG2 VAL 24 - HN LYS+ 106 17.24 +/- 0.49 0.015% * 1.1281% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 112 - HN LYS+ 106 15.28 +/- 0.67 0.031% * 0.4014% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 112 - HN LYS+ 106 14.98 +/- 1.07 0.034% * 0.2007% (0.15 0.02 0.02) = 0.000% QG1 VAL 24 - HN LYS+ 106 18.15 +/- 1.32 0.013% * 0.2895% (0.22 0.02 0.02) = 0.000% Distance limit 4.79 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 = 60.5: QG1 VAL 108 - HN VAL 108 3.73 +/- 0.04 99.862% * 99.3901% (0.98 4.20 60.49) = 100.000% kept QD1 LEU 40 - HN VAL 108 12.34 +/- 0.23 0.076% * 0.2352% (0.49 0.02 0.02) = 0.000% HB3 LEU 63 - HN VAL 108 13.82 +/- 0.53 0.039% * 0.2542% (0.53 0.02 0.02) = 0.000% QD2 LEU 67 - HN VAL 108 15.52 +/- 1.39 0.022% * 0.1205% (0.25 0.02 0.02) = 0.000% Distance limit 4.38 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 = 0.996, support = 2.86, residual support = 7.8: QG2 ILE 89 - HN ALA 91 3.45 +/- 0.16 91.080% * 95.7517% (1.00 2.87 7.83) = 99.629% kept QG1 VAL 83 - HN TRP 27 5.24 +/- 0.53 8.778% * 3.6985% (0.07 1.70 5.45) = 0.371% QG1 VAL 83 - HN ALA 91 11.38 +/- 0.33 0.073% * 0.3515% (0.53 0.02 0.02) = 0.000% QG2 ILE 89 - HN TRP 27 11.92 +/- 0.43 0.057% * 0.0825% (0.12 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 91 18.52 +/- 0.54 0.004% * 0.1031% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HN TRP 27 16.40 +/- 0.40 0.008% * 0.0127% (0.02 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 1232 (1.26, 10.11, 128.03 ppm): 10 chemical-shift based assignments, quality = 0.447, support = 5.32, residual support = 39.5: HG3 LYS+ 99 - HN GLU- 100 3.48 +/- 0.28 66.787% * 94.9887% (0.45 5.34 39.66) = 99.689% kept QB ALA 34 - HN GLU- 100 4.10 +/- 0.50 29.542% * 0.5763% (0.73 0.02 0.02) = 0.268% HG3 LYS+ 38 - HN GLU- 100 6.53 +/- 0.80 2.294% * 0.7866% (0.99 0.02 0.02) = 0.028% QG2 THR 39 - HN GLU- 100 6.81 +/- 0.35 1.209% * 0.7507% (0.95 0.02 0.02) = 0.014% HG LEU 71 - HN GLU- 100 9.96 +/- 0.93 0.150% * 0.2978% (0.38 0.02 0.02) = 0.001% HG13 ILE 19 - HN GLU- 100 16.38 +/- 0.71 0.006% * 0.5134% (0.65 0.02 0.02) = 0.000% QG2 ILE 56 - HN GLU- 100 18.44 +/- 0.34 0.003% * 0.7117% (0.90 0.02 0.02) = 0.000% QG2 THR 23 - HN GLU- 100 17.83 +/- 1.11 0.004% * 0.2978% (0.38 0.02 0.02) = 0.000% QB ALA 91 - HN GLU- 100 21.03 +/- 0.92 0.001% * 0.7507% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 74 - HN GLU- 100 18.80 +/- 0.63 0.003% * 0.3263% (0.41 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 1233 (1.37, 7.29, 121.74 ppm): 15 chemical-shift based assignments, quality = 0.566, support = 0.75, residual support = 5.07: QB ALA 84 - HN LYS+ 81 4.23 +/- 0.06 99.717% * 70.7750% (0.57 0.75 5.07) = 99.992% kept HB3 LEU 73 - HN LYS+ 81 13.64 +/- 0.71 0.094% * 3.0773% (0.92 0.02 0.02) = 0.004% HB3 PRO 93 - HN LYS+ 81 15.78 +/- 0.43 0.038% * 2.0219% (0.61 0.02 0.02) = 0.001% HG LEU 98 - HN LYS+ 81 16.60 +/- 1.00 0.029% * 1.4946% (0.45 0.02 0.02) = 0.001% HB VAL 42 - HN LYS+ 81 18.74 +/- 0.45 0.013% * 2.8917% (0.87 0.02 0.02) = 0.001% HG3 LYS+ 106 - HN LYS+ 81 19.40 +/- 1.15 0.012% * 3.3336% (1.00 0.02 0.02) = 0.001% HB3 ASP- 44 - HN LYS+ 81 15.59 +/- 0.26 0.040% * 0.7422% (0.22 0.02 0.02) = 0.000% QB LEU 98 - HN LYS+ 81 16.14 +/- 0.50 0.033% * 0.6597% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LYS+ 81 21.23 +/- 1.53 0.007% * 2.6693% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LYS+ 81 24.02 +/- 1.20 0.003% * 3.1535% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LYS+ 81 25.45 +/- 1.31 0.002% * 2.8917% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LYS+ 81 25.99 +/- 0.53 0.002% * 3.2676% (0.98 0.02 0.02) = 0.000% QB ALA 12 - HN LYS+ 81 24.09 +/- 2.16 0.004% * 1.3705% (0.41 0.02 0.02) = 0.000% HB2 LEU 63 - HN LYS+ 81 21.82 +/- 0.54 0.005% * 0.5144% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HN LYS+ 81 29.61 +/- 0.83 0.001% * 1.1371% (0.34 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.07 A, kept. Peak 1234 (0.08, 7.91, 118.70 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 5.88, residual support = 215.4: QD1 ILE 89 - HN ILE 89 3.57 +/- 0.10 94.583% * 99.3834% (0.92 5.88 215.49) = 99.979% kept QG2 VAL 83 - HN ILE 89 5.80 +/- 0.14 5.313% * 0.3652% (1.00 0.02 0.02) = 0.021% QD2 LEU 31 - HN ILE 89 11.20 +/- 0.42 0.104% * 0.2514% (0.69 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 1235 (1.34, 7.91, 118.70 ppm): 12 chemical-shift based assignments, quality = 0.38, support = 3.43, residual support = 8.69: QB ALA 88 - HN ILE 89 3.49 +/- 0.13 54.004% * 56.2608% (0.34 4.17 7.16) = 63.933% kept QB ALA 84 - HN ILE 89 3.60 +/- 0.17 45.686% * 37.5130% (0.45 2.11 11.41) = 36.063% kept HB3 LEU 80 - HN ILE 89 9.66 +/- 1.15 0.162% * 0.7756% (0.98 0.02 0.02) = 0.003% HG LEU 98 - HN ILE 89 10.93 +/- 0.47 0.059% * 0.4480% (0.57 0.02 0.02) = 0.001% HB3 ASP- 44 - HN ILE 89 12.32 +/- 0.31 0.028% * 0.6609% (0.84 0.02 0.02) = 0.000% HB3 PRO 93 - HN ILE 89 11.82 +/- 0.20 0.036% * 0.3253% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 111 - HN ILE 89 14.38 +/- 1.01 0.012% * 0.7756% (0.98 0.02 0.02) = 0.000% HB2 LEU 31 - HN ILE 89 15.47 +/- 0.40 0.007% * 0.7895% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HN ILE 89 17.95 +/- 0.21 0.003% * 0.7304% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ILE 89 19.70 +/- 0.37 0.002% * 0.6336% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ILE 89 23.94 +/- 0.85 0.001% * 0.5435% (0.69 0.02 0.02) = 0.000% QB ALA 124 - HN ILE 89 24.64 +/- 0.74 0.000% * 0.5435% (0.69 0.02 0.02) = 0.000% Distance limit 3.66 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 = 0.675, support = 3.85, residual support = 34.4: QB ALA 91 - HN GLN 90 4.34 +/- 0.35 60.302% * 61.1777% (0.84 3.04 32.54) = 72.646% kept HG12 ILE 89 - HN GLN 90 4.70 +/- 0.17 38.631% * 35.9520% (0.25 5.99 39.38) = 27.349% kept HG2 LYS+ 74 - HN GLN 90 11.05 +/- 1.17 0.290% * 0.4443% (0.92 0.02 0.02) = 0.003% QG2 ILE 56 - HN GLN 90 9.26 +/- 0.27 0.643% * 0.1807% (0.38 0.02 0.02) = 0.002% HG3 LYS+ 111 - HN GLN 90 13.17 +/- 1.30 0.086% * 0.0953% (0.20 0.02 0.02) = 0.000% HG13 ILE 19 - HN GLN 90 19.82 +/- 1.02 0.007% * 0.4813% (1.00 0.02 0.02) = 0.000% QG2 THR 39 - HN GLN 90 19.32 +/- 0.66 0.008% * 0.4020% (0.84 0.02 0.02) = 0.000% HG LEU 71 - HN GLN 90 20.30 +/- 1.17 0.006% * 0.4317% (0.90 0.02 0.02) = 0.000% QB ALA 34 - HN GLN 90 16.44 +/- 0.68 0.021% * 0.1072% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 99 - HN GLN 90 21.95 +/- 0.67 0.004% * 0.4553% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN GLN 90 27.07 +/- 0.58 0.001% * 0.2725% (0.57 0.02 0.02) = 0.000% Distance limit 4.80 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 4.02 +/- 0.11 99.626% * 98.2034% (0.73 5.58 89.66) = 99.998% kept HB3 GLU- 79 - HN GLN 90 10.71 +/- 1.20 0.355% * 0.4747% (0.98 0.02 0.02) = 0.002% HB3 GLU- 29 - HN GLN 90 20.78 +/- 1.31 0.006% * 0.4344% (0.90 0.02 0.02) = 0.000% HG3 GLU- 29 - HN GLN 90 20.45 +/- 0.94 0.006% * 0.2548% (0.53 0.02 0.02) = 0.000% QB GLU- 36 - HN GLN 90 24.01 +/- 0.78 0.002% * 0.4832% (1.00 0.02 0.02) = 0.000% HG3 GLU- 100 - HN GLN 90 22.99 +/- 0.57 0.003% * 0.0747% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 90 26.47 +/- 0.92 0.001% * 0.0747% (0.15 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 1239 (0.77, 9.36, 127.59 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 4.96, residual support = 32.1: QD2 LEU 73 - HN PHE 72 3.24 +/- 0.63 90.165% * 98.4024% (0.87 4.96 32.09) = 99.979% kept QG2 VAL 18 - HN PHE 72 5.41 +/- 0.47 7.547% * 0.1560% (0.34 0.02 3.19) = 0.013% QG1 VAL 41 - HN PHE 72 7.23 +/- 0.19 1.061% * 0.3496% (0.76 0.02 0.02) = 0.004% QG1 VAL 43 - HN PHE 72 7.14 +/- 0.42 1.077% * 0.2590% (0.57 0.02 0.02) = 0.003% HG LEU 31 - HN PHE 72 10.95 +/- 0.88 0.083% * 0.4415% (0.97 0.02 0.02) = 0.000% QG2 THR 46 - HN PHE 72 12.12 +/- 0.45 0.051% * 0.1141% (0.25 0.02 0.02) = 0.000% QD1 ILE 56 - HN PHE 72 14.75 +/- 0.27 0.015% * 0.2775% (0.61 0.02 0.02) = 0.000% Distance limit 4.54 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 = 2.59, residual support = 40.5: QB ALA 64 - HN PHE 72 4.18 +/- 0.43 99.969% * 99.8647% (1.00 2.59 40.46) = 100.000% kept QB ALA 47 - HN PHE 72 16.53 +/- 0.21 0.031% * 0.1353% (0.18 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.03 A, kept. Peak 1241 (2.00, 8.48, 121.30 ppm): 10 chemical-shift based assignments, quality = 0.707, support = 2.61, residual support = 7.4: HB ILE 19 - HN LYS+ 74 4.25 +/- 0.28 98.435% * 95.9634% (0.71 2.61 7.40) = 99.992% kept HB2 GLN 17 - HN LYS+ 74 9.19 +/- 0.31 1.034% * 0.4465% (0.43 0.02 0.02) = 0.005% QB GLU- 15 - HN LYS+ 74 11.51 +/- 0.53 0.273% * 0.4465% (0.43 0.02 0.02) = 0.001% HB3 GLU- 25 - HN LYS+ 74 13.32 +/- 0.51 0.116% * 0.5894% (0.57 0.02 0.02) = 0.001% QB GLU- 114 - HN LYS+ 74 17.37 +/- 0.59 0.023% * 0.7345% (0.71 0.02 0.02) = 0.000% HG2 PRO 68 - HN LYS+ 74 17.40 +/- 0.72 0.023% * 0.7215% (0.69 0.02 0.02) = 0.000% HG3 PRO 58 - HN LYS+ 74 16.66 +/- 0.31 0.029% * 0.2763% (0.27 0.02 0.02) = 0.000% HB3 PRO 68 - HN LYS+ 74 16.67 +/- 1.41 0.034% * 0.1836% (0.18 0.02 0.02) = 0.000% HB2 LEU 115 - HN LYS+ 74 17.20 +/- 0.50 0.024% * 0.2511% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN LYS+ 74 20.28 +/- 0.72 0.009% * 0.3873% (0.37 0.02 0.02) = 0.000% Distance limit 4.58 A violated in 0 structures by 0.00 A, kept. Peak 1242 (0.60, 8.48, 121.30 ppm): 7 chemical-shift based assignments, quality = 0.373, support = 5.62, residual support = 39.0: QD1 LEU 73 - HN LYS+ 74 4.57 +/- 0.10 92.913% * 97.2195% (0.37 5.62 39.05) = 99.962% kept QD2 LEU 80 - HN LYS+ 74 7.81 +/- 0.54 4.057% * 0.5899% (0.64 0.02 0.02) = 0.026% QG1 VAL 83 - HN LYS+ 74 9.94 +/- 0.50 0.928% * 0.5027% (0.54 0.02 0.02) = 0.005% QD1 LEU 63 - HN LYS+ 74 10.13 +/- 0.53 0.856% * 0.3460% (0.37 0.02 0.02) = 0.003% QG2 ILE 89 - HN LYS+ 74 9.71 +/- 0.31 1.046% * 0.1152% (0.12 0.02 0.02) = 0.001% QD1 LEU 104 - HN LYS+ 74 14.40 +/- 0.27 0.096% * 0.6563% (0.71 0.02 0.02) = 0.001% QD2 LEU 115 - HN LYS+ 74 14.29 +/- 0.54 0.103% * 0.5705% (0.61 0.02 0.02) = 0.001% Distance limit 4.58 A violated in 0 structures by 0.04 A, kept. Peak 1243 (1.33, 8.52, 119.25 ppm): 12 chemical-shift based assignments, quality = 0.341, support = 4.72, residual support = 29.0: QG2 THR 77 - HN ASP- 78 4.05 +/- 0.06 88.173% * 92.1926% (0.34 4.73 29.05) = 99.950% kept HB3 LEU 80 - HN ASP- 78 7.39 +/- 0.88 2.983% * 0.7857% (0.69 0.02 1.57) = 0.029% QB ALA 84 - HN ASP- 78 6.02 +/- 0.33 8.604% * 0.1765% (0.15 0.02 0.02) = 0.019% QB ALA 88 - HN ASP- 78 12.33 +/- 0.31 0.111% * 0.8306% (0.73 0.02 0.02) = 0.001% HB3 ASP- 44 - HN ASP- 78 12.81 +/- 0.15 0.088% * 0.5128% (0.45 0.02 0.02) = 0.001% HG2 LYS+ 111 - HN ASP- 78 18.85 +/- 1.18 0.009% * 1.0259% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - HN ASP- 78 19.10 +/- 0.42 0.008% * 0.9554% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HN ASP- 78 18.95 +/- 0.36 0.008% * 0.6476% (0.57 0.02 0.02) = 0.000% HG LEU 98 - HN ASP- 78 17.89 +/- 0.54 0.012% * 0.2547% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN ASP- 78 25.60 +/- 0.52 0.001% * 1.1439% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN ASP- 78 29.01 +/- 0.51 0.001% * 1.1212% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HN ASP- 78 28.04 +/- 0.64 0.001% * 0.3531% (0.31 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 A, kept. Peak 1244 (0.36, 8.52, 119.25 ppm): 3 chemical-shift based assignments, quality = 0.921, support = 0.0199, residual support = 0.0199: QB ALA 47 - HN ASP- 78 4.95 +/- 0.39 99.745% * 32.6601% (0.92 0.02 0.02) = 99.731% kept QG1 VAL 42 - HN ASP- 78 13.83 +/- 0.22 0.229% * 34.6797% (0.98 0.02 0.02) = 0.243% HG2 LYS+ 112 - HN ASP- 78 20.09 +/- 1.37 0.026% * 32.6601% (0.92 0.02 0.02) = 0.026% Distance limit 4.53 A violated in 13 structures by 0.46 A, eliminated. Peak unassigned. Peak 1245 (4.26, 8.52, 119.25 ppm): 10 chemical-shift based assignments, quality = 0.593, support = 4.39, residual support = 25.4: HB THR 77 - HN ASP- 78 4.01 +/- 0.14 78.035% * 38.0245% (0.45 4.73 29.05) = 69.606% kept HA GLU- 79 - HN ASP- 78 4.99 +/- 0.12 21.498% * 60.2649% (0.92 3.64 16.99) = 30.392% kept HA1 GLY 51 - HN ASP- 78 12.27 +/- 0.50 0.097% * 0.3582% (1.00 0.02 0.02) = 0.001% HA SER 85 - HN ASP- 78 11.17 +/- 0.38 0.174% * 0.1609% (0.45 0.02 0.02) = 0.001% HA ASP- 44 - HN ASP- 78 11.52 +/- 0.10 0.141% * 0.1347% (0.38 0.02 0.02) = 0.000% HA ALA 57 - HN ASP- 78 13.82 +/- 0.27 0.047% * 0.3219% (0.90 0.02 0.02) = 0.000% HA ILE 103 - HN ASP- 78 20.90 +/- 0.27 0.004% * 0.2032% (0.57 0.02 0.02) = 0.000% HA THR 39 - HN ASP- 78 25.83 +/- 0.20 0.001% * 0.3464% (0.97 0.02 0.02) = 0.000% HA SER 117 - HN ASP- 78 26.31 +/- 0.34 0.001% * 0.0629% (0.18 0.02 0.02) = 0.000% HA MET 11 - HN ASP- 78 31.74 +/- 2.41 0.000% * 0.1224% (0.34 0.02 0.02) = 0.000% Distance limit 4.31 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 = 38.5: O HA ASP- 78 - HN ASP- 78 2.82 +/- 0.03 99.717% * 99.1973% (1.00 4.57 38.52) = 99.999% kept HA LEU 80 - HN ASP- 78 7.92 +/- 0.47 0.231% * 0.2112% (0.49 0.02 1.57) = 0.000% HA THR 23 - HN ASP- 78 10.46 +/- 0.44 0.040% * 0.3765% (0.87 0.02 0.02) = 0.000% HB THR 23 - HN ASP- 78 12.82 +/- 0.64 0.012% * 0.1480% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HN ASP- 78 22.21 +/- 0.21 0.000% * 0.0670% (0.15 0.02 0.02) = 0.000% Distance limit 3.86 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 = 7.97, residual support = 216.4: O HA ILE 119 - HN ILE 119 2.81 +/- 0.02 73.180% * 59.0973% (1.00 8.32 246.69) = 85.723% kept O HA THR 118 - HN ILE 119 3.56 +/- 0.02 17.874% * 40.2930% (0.97 5.88 34.32) = 14.276% kept HA VAL 75 - HN CYS 21 4.03 +/- 0.22 8.919% * 0.0079% (0.06 0.02 2.50) = 0.001% HA2 GLY 109 - HN ILE 119 13.45 +/- 0.37 0.006% * 0.1032% (0.73 0.02 0.02) = 0.000% HA ALA 84 - HN CYS 21 11.55 +/- 0.42 0.016% * 0.0403% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HN ILE 119 20.19 +/- 0.30 0.001% * 0.1274% (0.90 0.02 0.02) = 0.000% HB2 TRP 49 - HN CYS 21 18.18 +/- 0.57 0.001% * 0.0445% (0.31 0.02 0.02) = 0.000% HA ILE 119 - HN CYS 21 19.16 +/- 0.35 0.001% * 0.0449% (0.32 0.02 0.02) = 0.000% HA2 GLY 109 - HN CYS 21 18.41 +/- 0.87 0.001% * 0.0326% (0.23 0.02 0.02) = 0.000% HB2 TRP 49 - HN ILE 119 24.06 +/- 0.34 0.000% * 0.1408% (0.99 0.02 0.02) = 0.000% HA THR 118 - HN CYS 21 20.87 +/- 0.39 0.000% * 0.0433% (0.30 0.02 0.02) = 0.000% HA VAL 75 - HN ILE 119 19.79 +/- 0.21 0.001% * 0.0249% (0.18 0.02 0.02) = 0.000% Distance limit 3.27 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 = 5.2, residual support = 31.1: HB2 CYS 53 - HN ARG+ 54 3.36 +/- 0.08 90.482% * 98.0277% (0.72 5.20 31.15) = 99.982% kept HD3 PRO 52 - HN ARG+ 54 5.21 +/- 0.30 7.049% * 0.1373% (0.26 0.02 0.02) = 0.011% HD2 PRO 58 - HN ARG+ 54 7.12 +/- 0.17 1.024% * 0.4557% (0.87 0.02 0.02) = 0.005% HD2 PRO 58 - HN ASP- 62 6.76 +/- 0.10 1.388% * 0.0853% (0.16 0.02 0.02) = 0.001% HB2 CYS 53 - HN ASP- 62 11.97 +/- 0.41 0.046% * 0.0706% (0.14 0.02 0.02) = 0.000% HA VAL 83 - HN ARG+ 54 23.37 +/- 0.52 0.001% * 0.4282% (0.82 0.02 0.02) = 0.000% HD3 PRO 52 - HN ASP- 62 16.80 +/- 0.65 0.006% * 0.0257% (0.05 0.02 0.02) = 0.000% HA GLU- 100 - HN ASP- 62 22.20 +/- 0.39 0.001% * 0.0772% (0.15 0.02 0.02) = 0.000% HA GLN 30 - HN ASP- 62 19.78 +/- 0.44 0.002% * 0.0315% (0.06 0.02 0.02) = 0.000% HA GLU- 100 - HN ARG+ 54 30.67 +/- 0.32 0.000% * 0.4124% (0.79 0.02 0.02) = 0.000% HA VAL 83 - HN ASP- 62 23.38 +/- 0.52 0.001% * 0.0801% (0.15 0.02 0.02) = 0.000% HA GLN 30 - HN ARG+ 54 26.94 +/- 0.54 0.000% * 0.1684% (0.32 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 1250 (0.76, 7.72, 117.18 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 1.42, residual support = 3.4: QG2 VAL 18 - HN ALA 61 4.34 +/- 0.21 97.081% * 93.9812% (0.95 1.42 3.40) = 99.970% kept QG2 THR 46 - HN ALA 61 9.23 +/- 0.38 1.137% * 1.2101% (0.87 0.02 0.02) = 0.015% QG1 VAL 43 - HN ALA 61 10.88 +/- 0.24 0.409% * 1.3919% (1.00 0.02 0.02) = 0.006% QD1 ILE 19 - HN ALA 61 10.98 +/- 1.19 0.496% * 0.7340% (0.53 0.02 0.02) = 0.004% QD2 LEU 73 - HN ALA 61 9.91 +/- 0.41 0.728% * 0.3479% (0.25 0.02 0.02) = 0.003% QG1 VAL 41 - HN ALA 61 13.86 +/- 0.27 0.094% * 1.2878% (0.92 0.02 0.02) = 0.001% QD2 LEU 104 - HN ALA 61 16.05 +/- 0.41 0.040% * 0.5236% (0.38 0.02 0.02) = 0.000% HG LEU 31 - HN ALA 61 18.65 +/- 0.67 0.016% * 0.5236% (0.38 0.02 0.02) = 0.000% Distance limit 4.60 A violated in 0 structures by 0.00 A, kept. Peak 1251 (2.15, 8.36, 120.50 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 4.39, residual support = 45.5: QB GLU- 36 - HN ASN 35 4.44 +/- 0.12 95.097% * 98.1777% (0.92 4.39 45.51) = 99.988% kept HB2 LYS+ 38 - HN ASN 35 7.72 +/- 0.21 3.480% * 0.1348% (0.28 0.02 0.02) = 0.005% HB3 GLU- 29 - HN ASN 35 9.60 +/- 0.28 0.974% * 0.4804% (0.99 0.02 0.02) = 0.005% HG3 GLU- 29 - HN ASN 35 10.93 +/- 0.25 0.433% * 0.3520% (0.73 0.02 0.02) = 0.002% HB3 GLU- 79 - HN ASN 35 20.00 +/- 0.76 0.012% * 0.4204% (0.87 0.02 0.02) = 0.000% HB2 GLN 90 - HN ASN 35 24.38 +/- 0.88 0.004% * 0.4347% (0.90 0.02 0.02) = 0.000% Distance limit 4.81 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 = 45.2: O QB MET 11 - HN MET 11 2.88 +/- 0.48 99.807% * 95.9228% (0.69 3.00 45.17) = 100.000% kept QG GLU- 14 - HN MET 11 10.45 +/- 1.66 0.133% * 0.1436% (0.15 0.02 0.02) = 0.000% QG GLU- 15 - HN MET 11 11.82 +/- 2.05 0.055% * 0.2321% (0.25 0.02 0.02) = 0.000% HG3 GLU- 36 - HN MET 11 19.44 +/- 3.72 0.003% * 0.8075% (0.87 0.02 0.02) = 0.000% HB2 GLU- 79 - HN MET 11 29.60 +/- 3.22 0.000% * 0.6760% (0.73 0.02 0.02) = 0.000% HG3 GLU- 25 - HN MET 11 25.62 +/- 3.39 0.000% * 0.1842% (0.20 0.02 0.02) = 0.000% HB2 ASP- 44 - HN MET 11 26.63 +/- 1.92 0.000% * 0.1630% (0.18 0.02 0.02) = 0.000% QG GLU- 114 - HN MET 11 34.52 +/- 1.45 0.000% * 0.7455% (0.80 0.02 0.02) = 0.000% HG2 MET 92 - HN MET 11 38.92 +/- 2.46 0.000% * 0.8075% (0.87 0.02 0.02) = 0.000% HG2 PRO 52 - HN MET 11 38.12 +/- 2.35 0.000% * 0.3176% (0.34 0.02 0.02) = 0.000% Distance limit 4.13 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 = 45.2: HG2 MET 11 - HN MET 11 3.77 +/- 0.62 99.809% * 97.3782% (0.92 3.31 45.17) = 99.999% kept HB2 GLU- 14 - HN MET 11 11.78 +/- 1.39 0.162% * 0.6025% (0.95 0.02 0.02) = 0.001% HB2 PRO 68 - HN MET 11 19.07 +/- 3.56 0.011% * 0.3100% (0.49 0.02 0.02) = 0.000% QB GLN 32 - HN MET 11 18.96 +/- 2.86 0.016% * 0.1771% (0.28 0.02 0.02) = 0.000% HG2 PRO 58 - HN MET 11 32.60 +/- 1.74 0.000% * 0.6243% (0.98 0.02 0.02) = 0.000% HB VAL 24 - HN MET 11 28.84 +/- 3.16 0.001% * 0.1418% (0.22 0.02 0.02) = 0.000% HG3 PRO 52 - HN MET 11 36.45 +/- 2.30 0.000% * 0.6243% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - HN MET 11 33.11 +/- 2.24 0.000% * 0.1418% (0.22 0.02 0.02) = 0.000% Distance limit 4.30 A violated in 0 structures by 0.00 A, kept. Peak 1254 (1.91, 8.48, 122.27 ppm): 8 chemical-shift based assignments, quality = 0.923, support = 3.31, residual support = 45.2: HG3 MET 11 - HN MET 11 2.84 +/- 0.49 99.936% * 98.0255% (0.92 3.31 45.17) = 100.000% kept HB3 GLU- 14 - HN MET 11 11.05 +/- 1.26 0.062% * 0.4900% (0.76 0.02 0.02) = 0.000% HB3 GLN 30 - HN MET 11 20.86 +/- 2.35 0.001% * 0.2187% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN MET 11 23.78 +/- 3.32 0.001% * 0.1269% (0.20 0.02 0.02) = 0.000% HB3 PRO 58 - HN MET 11 30.84 +/- 1.71 0.000% * 0.4404% (0.69 0.02 0.02) = 0.000% HB2 LEU 40 - HN MET 11 24.59 +/- 2.34 0.000% * 0.0989% (0.15 0.02 0.02) = 0.000% HB3 MET 96 - HN MET 11 31.32 +/- 1.90 0.000% * 0.2875% (0.45 0.02 0.02) = 0.000% HB2 MET 92 - HN MET 11 38.75 +/- 2.23 0.000% * 0.3121% (0.49 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 1255 (1.55, 8.48, 122.27 ppm): 7 chemical-shift based assignments, quality = 0.932, support = 0.0192, residual support = 0.0192: HG2 LYS+ 33 - HN MET 11 17.54 +/- 2.74 79.995% * 22.9200% (1.00 0.02 0.02) = 87.916% kept HD3 LYS+ 74 - HN MET 11 26.60 +/- 2.49 8.576% * 12.0587% (0.53 0.02 0.02) = 4.959% kept QG LYS+ 81 - HN MET 11 30.77 +/- 2.65 3.458% * 19.1444% (0.84 0.02 0.02) = 3.174% kept HG LEU 104 - HN MET 11 29.44 +/- 2.27 3.864% * 8.6021% (0.38 0.02 0.02) = 1.594% HG2 LYS+ 106 - HN MET 11 35.42 +/- 2.13 1.344% * 17.5161% (0.76 0.02 0.02) = 1.129% HB3 LYS+ 121 - HN MET 11 33.12 +/- 1.88 2.039% * 8.6021% (0.38 0.02 0.02) = 0.841% HB3 LYS+ 111 - HN MET 11 39.27 +/- 1.80 0.725% * 11.1564% (0.49 0.02 0.02) = 0.388% Distance limit 4.34 A violated in 20 structures by 12.74 A, eliminated. Peak unassigned. Peak 1256 (2.08, 8.37, 125.10 ppm): 8 chemical-shift based assignments, quality = 0.72, support = 3.61, residual support = 12.5: HG2 MET 11 - HN ALA 12 3.89 +/- 0.23 98.767% * 97.8530% (0.72 3.61 12.53) = 99.993% kept HB2 GLU- 14 - HN ALA 12 8.74 +/- 1.19 1.154% * 0.5413% (0.72 0.02 0.02) = 0.006% HB2 PRO 68 - HN ALA 12 15.76 +/- 3.36 0.077% * 0.1508% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - HN ALA 12 29.20 +/- 1.52 0.001% * 0.5317% (0.71 0.02 0.02) = 0.000% HG3 PRO 52 - HN ALA 12 33.35 +/- 1.67 0.000% * 0.5317% (0.71 0.02 0.02) = 0.000% HB2 PRO 93 - HN ALA 12 29.93 +/- 1.65 0.001% * 0.2230% (0.30 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN ALA 12 35.00 +/- 1.82 0.000% * 0.0950% (0.13 0.02 0.02) = 0.000% HB VAL 108 - HN ALA 12 36.55 +/- 1.34 0.000% * 0.0734% (0.10 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.00 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 2.80 +/- 0.23 99.990% * 93.3825% (0.68 2.30 12.33) = 100.000% kept HG3 LYS+ 33 - HN ALA 12 15.68 +/- 2.02 0.005% * 0.8122% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 12 18.83 +/- 1.98 0.001% * 0.7700% (0.65 0.02 0.02) = 0.000% HB3 LEU 73 - HN ALA 12 18.87 +/- 1.73 0.001% * 0.7172% (0.60 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 12 21.21 +/- 1.34 0.001% * 0.7700% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 12 20.72 +/- 1.73 0.001% * 0.3849% (0.32 0.02 0.02) = 0.000% QB LEU 98 - HN ALA 12 22.85 +/- 1.41 0.000% * 0.6235% (0.52 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 12 31.20 +/- 1.69 0.000% * 0.6875% (0.58 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 12 27.26 +/- 2.06 0.000% * 0.2387% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 12 31.61 +/- 1.45 0.000% * 0.5208% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 12 31.11 +/- 2.43 0.000% * 0.3530% (0.30 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 12 36.27 +/- 1.44 0.000% * 0.6235% (0.52 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 12 30.20 +/- 1.59 0.000% * 0.1162% (0.10 0.02 0.02) = 0.000% Distance limit 3.45 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 = 5.13: QB ALA 12 - HN SER 13 2.66 +/- 0.44 99.980% * 91.5358% (0.95 1.76 5.13) = 100.000% kept HG3 LYS+ 33 - HN SER 13 14.17 +/- 1.74 0.007% * 1.0389% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - HN SER 13 15.88 +/- 1.52 0.004% * 0.9173% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN SER 13 16.13 +/- 1.44 0.003% * 0.9849% (0.90 0.02 0.02) = 0.000% HB VAL 42 - HN SER 13 18.58 +/- 1.05 0.001% * 0.9849% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN SER 13 17.40 +/- 1.46 0.002% * 0.4924% (0.45 0.02 0.02) = 0.000% QB LEU 98 - HN SER 13 20.95 +/- 1.18 0.001% * 0.7975% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - HN SER 13 24.37 +/- 1.69 0.000% * 0.3053% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN SER 13 29.57 +/- 1.53 0.000% * 0.8794% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN SER 13 29.20 +/- 1.07 0.000% * 0.6661% (0.61 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN SER 13 29.06 +/- 2.08 0.000% * 0.4515% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN SER 13 33.38 +/- 1.06 0.000% * 0.7975% (0.73 0.02 0.02) = 0.000% HB3 PRO 93 - HN SER 13 27.01 +/- 1.42 0.000% * 0.1486% (0.14 0.02 0.02) = 0.000% Distance limit 4.06 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 = 6.73: QB SER 13 - HN GLU- 14 3.56 +/- 0.54 99.872% * 95.5739% (0.45 2.47 6.73) = 99.999% kept HB3 SER 37 - HN GLU- 14 13.26 +/- 1.89 0.064% * 1.0002% (0.58 0.02 0.02) = 0.001% HB THR 39 - HN GLU- 14 13.25 +/- 1.69 0.062% * 0.8225% (0.48 0.02 0.02) = 0.001% HB THR 118 - HN GLU- 14 25.27 +/- 0.89 0.001% * 1.1948% (0.70 0.02 0.02) = 0.000% HA ILE 89 - HN GLU- 14 27.98 +/- 1.30 0.001% * 1.0002% (0.58 0.02 0.02) = 0.000% HB3 SER 82 - HN GLU- 14 26.55 +/- 1.78 0.001% * 0.4085% (0.24 0.02 0.02) = 0.000% Distance limit 4.67 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 = 0.519, support = 3.79, residual support = 41.5: QG GLU- 14 - HN GLU- 14 3.45 +/- 0.85 70.934% * 72.3960% (0.53 4.07 47.07) = 87.839% kept QG GLU- 15 - HN GLU- 14 4.41 +/- 0.92 28.247% * 25.1671% (0.42 1.78 1.53) = 12.160% kept QB MET 11 - HN GLU- 14 8.04 +/- 0.67 0.753% * 0.0922% (0.14 0.02 0.02) = 0.001% HB3 PHE 72 - HN GLU- 14 12.77 +/- 1.21 0.036% * 0.3892% (0.58 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLU- 14 14.47 +/- 1.94 0.022% * 0.3384% (0.51 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 14 17.72 +/- 1.05 0.006% * 0.3384% (0.51 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 14 24.22 +/- 0.69 0.001% * 0.4619% (0.69 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 14 26.00 +/- 1.76 0.001% * 0.4179% (0.62 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 14 25.53 +/- 1.06 0.001% * 0.1162% (0.17 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 14 30.88 +/- 1.40 0.000% * 0.2827% (0.42 0.02 0.02) = 0.000% Distance limit 4.06 A violated in 0 structures by 0.00 A, kept. Peak 1261 (2.08, 8.32, 122.30 ppm): 8 chemical-shift based assignments, quality = 0.695, support = 3.81, residual support = 47.1: O HB2 GLU- 14 - HN GLU- 14 3.48 +/- 0.16 99.590% * 97.9582% (0.70 3.81 47.07) = 99.998% kept HG2 MET 11 - HN GLU- 14 9.37 +/- 0.82 0.319% * 0.5156% (0.70 0.02 0.02) = 0.002% HB2 PRO 68 - HN GLU- 14 12.31 +/- 2.42 0.089% * 0.1434% (0.19 0.02 0.02) = 0.000% HG2 PRO 58 - HN GLU- 14 24.06 +/- 0.84 0.001% * 0.5054% (0.68 0.02 0.02) = 0.000% HG3 PRO 52 - HN GLU- 14 27.86 +/- 1.20 0.000% * 0.5054% (0.68 0.02 0.02) = 0.000% HB2 PRO 93 - HN GLU- 14 24.32 +/- 1.20 0.001% * 0.2120% (0.29 0.02 0.02) = 0.000% HB2 ARG+ 54 - HN GLU- 14 29.84 +/- 1.24 0.000% * 0.0903% (0.12 0.02 0.02) = 0.000% HB VAL 108 - HN GLU- 14 31.05 +/- 0.98 0.000% * 0.0698% (0.09 0.02 0.02) = 0.000% Distance limit 4.02 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 = 47.1: O HB3 GLU- 14 - HN GLU- 14 2.82 +/- 0.36 99.879% * 98.4624% (0.62 3.87 47.07) = 99.999% kept HG3 MET 11 - HN GLU- 14 9.46 +/- 0.74 0.117% * 0.4119% (0.51 0.02 0.02) = 0.000% HB2 LEU 40 - HN GLU- 14 17.10 +/- 1.42 0.003% * 0.4335% (0.53 0.02 0.02) = 0.000% HB3 MET 96 - HN GLU- 14 22.80 +/- 1.23 0.000% * 0.5660% (0.70 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN GLU- 14 29.61 +/- 1.25 0.000% * 0.1263% (0.16 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 1263 (2.20, 7.69, 115.83 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.63, residual support = 83.5: QG GLN 17 - HN GLN 17 2.66 +/- 0.58 99.799% * 98.8402% (1.00 5.63 83.54) = 99.999% kept HB VAL 70 - HN GLN 17 8.48 +/- 1.12 0.190% * 0.3451% (0.98 0.02 0.02) = 0.001% HB2 MET 96 - HN GLN 17 15.93 +/- 0.65 0.004% * 0.2278% (0.65 0.02 0.02) = 0.000% HB2 GLU- 25 - HN GLN 17 19.78 +/- 0.59 0.001% * 0.3490% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN GLN 17 17.09 +/- 1.12 0.002% * 0.0979% (0.28 0.02 0.02) = 0.000% HG2 GLU- 100 - HN GLN 17 18.24 +/- 1.25 0.002% * 0.0784% (0.22 0.02 0.02) = 0.000% HB3 ASP- 76 - HN GLN 17 18.41 +/- 0.99 0.002% * 0.0617% (0.18 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 1264 (2.01, 7.69, 115.83 ppm): 9 chemical-shift based assignments, quality = 0.923, support = 4.69, residual support = 67.9: O HB2 GLN 17 - HN GLN 17 3.85 +/- 0.05 60.442% * 70.3297% (0.92 5.29 83.54) = 81.110% kept QB GLU- 15 - HN GLN 17 4.24 +/- 0.27 35.053% * 28.2165% (0.92 2.12 0.76) = 18.873% kept HB ILE 19 - HN GLN 17 6.72 +/- 0.46 2.389% * 0.2306% (0.80 0.02 0.02) = 0.011% HB3 PRO 68 - HN GLN 17 8.31 +/- 2.34 1.584% * 0.1630% (0.57 0.02 0.02) = 0.005% HG2 PRO 68 - HN GLN 17 9.70 +/- 1.73 0.368% * 0.2091% (0.73 0.02 0.02) = 0.001% HG3 GLN 30 - HN GLN 17 10.66 +/- 0.92 0.157% * 0.0641% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLN 17 19.76 +/- 0.85 0.003% * 0.2873% (1.00 0.02 0.02) = 0.000% QB GLU- 114 - HN GLN 17 20.27 +/- 0.66 0.003% * 0.2498% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLN 17 24.31 +/- 0.72 0.001% * 0.2498% (0.87 0.02 0.02) = 0.000% Distance limit 3.96 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 = 83.5: O HB3 GLN 17 - HN GLN 17 3.17 +/- 0.30 98.799% * 98.6152% (0.98 5.29 83.54) = 99.997% kept QB LYS+ 65 - HN GLN 17 7.63 +/- 0.49 0.636% * 0.2761% (0.73 0.02 0.02) = 0.002% HB2 LEU 71 - HN GLN 17 8.59 +/- 1.06 0.419% * 0.2906% (0.76 0.02 0.02) = 0.001% QB LYS+ 66 - HN GLN 17 9.88 +/- 0.34 0.123% * 0.0666% (0.18 0.02 0.02) = 0.000% HB VAL 43 - HN GLN 17 14.53 +/- 0.53 0.013% * 0.1057% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 99 - HN GLN 17 16.68 +/- 1.04 0.006% * 0.1427% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - HN GLN 17 19.64 +/- 1.06 0.002% * 0.2306% (0.61 0.02 0.02) = 0.000% HG2 PRO 93 - HN GLN 17 20.08 +/- 0.65 0.002% * 0.1427% (0.38 0.02 0.02) = 0.000% QD LYS+ 81 - HN GLN 17 22.46 +/- 0.49 0.001% * 0.1297% (0.34 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 1266 (2.01, 8.66, 110.73 ppm): 12 chemical-shift based assignments, quality = 0.975, support = 2.57, residual support = 7.67: QB GLU- 15 - HN GLY 16 2.41 +/- 0.38 98.522% * 95.2410% (0.98 2.57 7.67) = 99.991% kept HB3 PRO 68 - HN GLY 16 7.09 +/- 2.18 0.677% * 0.5934% (0.78 0.02 0.02) = 0.004% HB2 GLN 17 - HN GLY 16 6.21 +/- 0.09 0.509% * 0.7411% (0.98 0.02 18.49) = 0.004% HB ILE 19 - HN GLY 16 7.88 +/- 0.56 0.141% * 0.4196% (0.55 0.02 0.02) = 0.001% HG2 PRO 68 - HN GLY 16 8.77 +/- 1.57 0.097% * 0.3607% (0.47 0.02 0.02) = 0.000% HG3 GLN 30 - HN GLY 16 10.81 +/- 1.01 0.022% * 0.3047% (0.40 0.02 0.02) = 0.000% HB2 GLN 30 - HN GLY 16 10.34 +/- 0.97 0.031% * 0.1298% (0.17 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLY 16 20.27 +/- 1.05 0.000% * 0.7010% (0.92 0.02 0.02) = 0.000% QB GLU- 114 - HN GLY 16 20.92 +/- 0.80 0.000% * 0.4794% (0.63 0.02 0.02) = 0.000% HB3 GLU- 100 - HN GLY 16 18.14 +/- 2.03 0.001% * 0.1650% (0.22 0.02 0.02) = 0.000% HB ILE 119 - HN GLY 16 18.27 +/- 0.63 0.001% * 0.1298% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 111 - HN GLY 16 25.41 +/- 0.80 0.000% * 0.7345% (0.97 0.02 0.02) = 0.000% Distance limit 4.24 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 = 51.1: QG GLN 17 - HN VAL 18 3.46 +/- 0.08 99.777% * 98.7512% (0.70 5.81 51.09) = 99.999% kept HB VAL 70 - HN VAL 18 10.01 +/- 0.83 0.193% * 0.3028% (0.62 0.02 0.02) = 0.001% HB2 MET 96 - HN VAL 18 14.54 +/- 0.56 0.019% * 0.1167% (0.24 0.02 0.02) = 0.000% HB2 GLU- 25 - HN VAL 18 19.57 +/- 0.44 0.003% * 0.3910% (0.81 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN VAL 18 19.85 +/- 0.72 0.003% * 0.3215% (0.66 0.02 0.02) = 0.000% HG3 GLU- 29 - HN VAL 18 18.16 +/- 0.53 0.005% * 0.1167% (0.24 0.02 0.02) = 0.000% Distance limit 4.37 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 = 77.4: O HB VAL 18 - HN VAL 18 2.51 +/- 0.37 99.418% * 97.8724% (0.70 4.99 77.43) = 99.999% kept HB2 LEU 67 - HN VAL 18 8.57 +/- 0.73 0.123% * 0.5109% (0.91 0.02 0.02) = 0.001% HB ILE 19 - HN VAL 18 6.51 +/- 0.16 0.432% * 0.1202% (0.21 0.02 20.28) = 0.001% HG3 PRO 58 - HN VAL 18 13.74 +/- 0.48 0.006% * 0.4986% (0.89 0.02 0.02) = 0.000% HG2 PRO 68 - HN VAL 18 11.80 +/- 1.66 0.019% * 0.1502% (0.27 0.02 0.02) = 0.000% HB2 LEU 115 - HN VAL 18 17.09 +/- 0.77 0.002% * 0.5109% (0.91 0.02 0.02) = 0.000% HB3 ARG+ 54 - HN VAL 18 19.27 +/- 0.65 0.001% * 0.2421% (0.43 0.02 0.02) = 0.000% QB GLU- 114 - HN VAL 18 18.36 +/- 0.82 0.001% * 0.0946% (0.17 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.01 A, kept. Peak 1269 (1.81, 8.27, 122.56 ppm): 10 chemical-shift based assignments, quality = 0.329, support = 5.47, residual support = 51.1: HB3 GLN 17 - HN VAL 18 3.67 +/- 0.02 96.279% * 93.7818% (0.33 5.47 51.09) = 99.963% kept QB LYS+ 65 - HN VAL 18 6.66 +/- 0.62 3.156% * 0.9012% (0.87 0.02 0.02) = 0.031% QB LYS+ 66 - HN VAL 18 9.77 +/- 0.48 0.286% * 0.8393% (0.81 0.02 0.02) = 0.003% HB2 LEU 71 - HN VAL 18 10.37 +/- 0.62 0.204% * 0.8716% (0.84 0.02 0.02) = 0.002% HB VAL 41 - HN VAL 18 13.75 +/- 1.17 0.041% * 0.6500% (0.62 0.02 0.02) = 0.000% HG2 PRO 93 - HN VAL 18 16.42 +/- 0.75 0.013% * 0.9960% (0.96 0.02 0.02) = 0.000% QB LYS+ 102 - HN VAL 18 20.31 +/- 1.00 0.004% * 0.9698% (0.93 0.02 0.02) = 0.000% HG LEU 123 - HN VAL 18 17.47 +/- 0.79 0.009% * 0.2506% (0.24 0.02 0.02) = 0.000% HG12 ILE 103 - HN VAL 18 19.61 +/- 0.88 0.004% * 0.4891% (0.47 0.02 0.02) = 0.000% HB3 PRO 52 - HN VAL 18 19.96 +/- 0.73 0.004% * 0.2506% (0.24 0.02 0.02) = 0.000% Distance limit 4.01 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 = 0.913, support = 5.19, residual support = 77.4: QG2 VAL 18 - HN VAL 18 2.26 +/- 0.49 97.502% * 98.2742% (0.91 5.19 77.43) = 99.995% kept QD1 ILE 19 - HN VAL 18 5.47 +/- 1.13 2.259% * 0.2104% (0.51 0.02 20.28) = 0.005% QD2 LEU 73 - HN VAL 18 6.88 +/- 0.60 0.196% * 0.0997% (0.24 0.02 0.02) = 0.000% QG2 THR 46 - HN VAL 18 10.26 +/- 0.66 0.020% * 0.3470% (0.84 0.02 0.02) = 0.000% QG1 VAL 43 - HN VAL 18 10.58 +/- 0.63 0.016% * 0.3991% (0.96 0.02 0.02) = 0.000% QG1 VAL 41 - HN VAL 18 12.30 +/- 0.50 0.005% * 0.3692% (0.89 0.02 0.02) = 0.000% HG LEU 31 - HN VAL 18 15.91 +/- 0.73 0.001% * 0.1501% (0.36 0.02 0.02) = 0.000% QD2 LEU 104 - HN VAL 18 16.68 +/- 0.69 0.001% * 0.1501% (0.36 0.02 0.02) = 0.000% Distance limit 3.42 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 = 8.15: QB ALA 64 - HN VAL 18 3.27 +/- 0.33 99.970% * 99.8615% (0.84 2.25 8.15) = 100.000% kept QD1 LEU 115 - HN VAL 18 12.95 +/- 0.75 0.030% * 0.1385% (0.13 0.02 0.02) = 0.000% Distance limit 4.28 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 = 0.441, support = 4.28, residual support = 16.4: HN PHE 59 - HN PHE 60 2.91 +/- 0.03 86.355% * 94.7893% (0.44 4.28 16.43) = 99.967% kept QE PHE 59 - HN THR 118 4.32 +/- 0.33 8.969% * 0.1606% (0.16 0.02 5.90) = 0.018% QE PHE 59 - HN PHE 60 5.09 +/- 0.61 3.922% * 0.2842% (0.28 0.02 16.43) = 0.014% HN HIS 122 - HN THR 118 6.85 +/- 0.12 0.514% * 0.2120% (0.21 0.02 0.38) = 0.001% HN PHE 59 - HN THR 118 9.92 +/- 0.22 0.056% * 0.2505% (0.25 0.02 5.90) = 0.000% HN LYS+ 66 - HN PHE 60 8.59 +/- 0.23 0.132% * 0.0821% (0.08 0.02 0.02) = 0.000% HN HIS 122 - HN PHE 60 11.55 +/- 0.38 0.023% * 0.3752% (0.37 0.02 0.02) = 0.000% HN LYS+ 66 - HN GLU- 15 12.68 +/- 0.53 0.013% * 0.1758% (0.18 0.02 0.02) = 0.000% QE PHE 59 - HN GLU- 15 17.56 +/- 0.69 0.002% * 0.6089% (0.61 0.02 0.02) = 0.000% HN PHE 59 - HN GLU- 15 19.50 +/- 0.85 0.001% * 0.9497% (0.95 0.02 0.02) = 0.000% HH2 TRP 87 - HN PHE 60 17.42 +/- 0.61 0.002% * 0.3402% (0.34 0.02 0.02) = 0.000% HN HIS 122 - HN GLU- 15 20.74 +/- 0.82 0.001% * 0.8039% (0.80 0.02 0.02) = 0.000% HN LYS+ 66 - HN THR 118 13.48 +/- 0.60 0.009% * 0.0464% (0.05 0.02 0.02) = 0.000% HH2 TRP 87 - HN GLU- 15 21.65 +/- 1.02 0.001% * 0.7290% (0.73 0.02 0.02) = 0.000% HH2 TRP 87 - HN THR 118 17.71 +/- 0.42 0.002% * 0.1923% (0.19 0.02 0.02) = 0.000% Distance limit 3.24 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 = 5.28, residual support = 41.9: HN ALA 61 - HN PHE 60 2.60 +/- 0.04 99.973% * 95.0280% (0.47 5.28 41.86) = 100.000% kept HN ALA 61 - HN GLU- 15 15.37 +/- 0.90 0.003% * 0.7711% (1.00 0.02 0.02) = 0.000% HN ALA 61 - HN THR 118 12.49 +/- 0.32 0.008% * 0.2034% (0.26 0.02 0.02) = 0.000% HN TRP 27 - HN GLU- 15 17.03 +/- 0.68 0.001% * 0.5893% (0.76 0.02 0.02) = 0.000% HN ALA 91 - HN PHE 60 15.82 +/- 0.39 0.002% * 0.3567% (0.46 0.02 0.02) = 0.000% HN THR 39 - HN GLU- 15 14.34 +/- 1.67 0.005% * 0.1526% (0.20 0.02 0.02) = 0.000% HE3 TRP 87 - HN PHE 60 16.19 +/- 0.50 0.002% * 0.3122% (0.40 0.02 0.02) = 0.000% HE3 TRP 87 - HN THR 118 16.20 +/- 0.37 0.002% * 0.1764% (0.23 0.02 0.02) = 0.000% HN ALA 91 - HN THR 118 18.12 +/- 0.74 0.001% * 0.2016% (0.26 0.02 0.02) = 0.000% HN TRP 27 - HN PHE 60 19.26 +/- 0.34 0.001% * 0.2750% (0.36 0.02 0.02) = 0.000% HE3 TRP 87 - HN GLU- 15 23.67 +/- 0.84 0.000% * 0.6689% (0.87 0.02 0.02) = 0.000% HD1 TRP 87 - HN PHE 60 17.24 +/- 0.55 0.001% * 0.0630% (0.08 0.02 0.02) = 0.000% HN ALA 91 - HN GLU- 15 27.74 +/- 0.62 0.000% * 0.7643% (0.99 0.02 0.02) = 0.000% HN THR 39 - HN PHE 60 19.38 +/- 0.28 0.001% * 0.0712% (0.09 0.02 0.02) = 0.000% HD1 TRP 87 - HN GLU- 15 22.78 +/- 0.78 0.000% * 0.1350% (0.18 0.02 0.02) = 0.000% HN TRP 27 - HN THR 118 24.96 +/- 0.47 0.000% * 0.1554% (0.20 0.02 0.02) = 0.000% HD1 TRP 87 - HN THR 118 19.80 +/- 0.41 0.001% * 0.0356% (0.05 0.02 0.02) = 0.000% HN THR 39 - HN THR 118 20.87 +/- 0.26 0.000% * 0.0402% (0.05 0.02 0.02) = 0.000% Distance limit 3.45 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 = 70.2: O HB3 PHE 60 - HN PHE 60 2.43 +/- 0.27 99.915% * 95.5098% (0.47 4.63 70.20) = 100.000% kept HB2 PHE 97 - HN THR 118 9.26 +/- 0.28 0.040% * 0.1225% (0.14 0.02 0.02) = 0.000% QE LYS+ 106 - HN THR 118 10.92 +/- 0.63 0.016% * 0.2203% (0.25 0.02 2.23) = 0.000% HB3 PHE 60 - HN THR 118 11.28 +/- 0.78 0.012% * 0.2329% (0.26 0.02 0.02) = 0.000% HB2 PHE 97 - HN PHE 60 11.97 +/- 0.25 0.008% * 0.2168% (0.25 0.02 0.02) = 0.000% HB3 PHE 60 - HN GLU- 15 16.17 +/- 1.22 0.002% * 0.8831% (1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HN PHE 60 14.38 +/- 1.06 0.003% * 0.3899% (0.44 0.02 0.02) = 0.000% HB3 TRP 27 - HN GLU- 15 17.04 +/- 0.75 0.001% * 0.4298% (0.49 0.02 0.02) = 0.000% HB3 TRP 27 - HN PHE 60 16.93 +/- 0.43 0.001% * 0.2006% (0.23 0.02 0.02) = 0.000% HB2 ASN 35 - HN GLU- 15 17.83 +/- 1.34 0.001% * 0.2202% (0.25 0.02 0.02) = 0.000% HB2 PHE 97 - HN GLU- 15 20.64 +/- 0.73 0.000% * 0.4646% (0.53 0.02 0.02) = 0.000% QE LYS+ 106 - HN GLU- 15 23.88 +/- 1.43 0.000% * 0.8353% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - HN THR 118 22.34 +/- 0.54 0.000% * 0.1134% (0.13 0.02 0.02) = 0.000% HB2 ASN 35 - HN PHE 60 22.29 +/- 0.45 0.000% * 0.1028% (0.12 0.02 0.02) = 0.000% HB2 ASN 35 - HN THR 118 24.05 +/- 0.35 0.000% * 0.0581% (0.07 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1275 (3.15, 8.20, 120.98 ppm): 6 chemical-shift based assignments, quality = 0.39, support = 4.01, residual support = 16.4: HB3 PHE 59 - HN PHE 60 2.47 +/- 0.27 99.914% * 96.9698% (0.39 4.01 16.43) = 100.000% kept HB3 PHE 59 - HN THR 118 8.48 +/- 0.24 0.085% * 0.2734% (0.22 0.02 5.90) = 0.000% HB3 PHE 59 - HN GLU- 15 19.63 +/- 0.79 0.000% * 1.0368% (0.84 0.02 0.02) = 0.000% HB3 TRP 49 - HN PHE 60 17.92 +/- 0.20 0.001% * 0.4639% (0.37 0.02 0.02) = 0.000% HB3 TRP 49 - HN GLU- 15 28.75 +/- 1.32 0.000% * 0.9939% (0.80 0.02 0.02) = 0.000% HB3 TRP 49 - HN THR 118 24.47 +/- 0.31 0.000% * 0.2621% (0.21 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 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 = 2.93, residual support = 5.1: T HN SER 117 - HN THR 118 2.56 +/- 0.08 99.983% * 95.6255% (0.17 2.93 5.10) = 100.000% kept T HN SER 117 - HN PHE 60 11.52 +/- 0.34 0.012% * 1.1801% (0.30 0.02 0.02) = 0.000% HN GLY 16 - HN PHE 60 14.24 +/- 0.53 0.004% * 1.3129% (0.34 0.02 0.02) = 0.000% HN GLY 16 - HN THR 118 20.51 +/- 0.73 0.000% * 0.7250% (0.19 0.02 0.02) = 0.000% HN SER 82 - HN PHE 60 21.61 +/- 0.37 0.000% * 0.7450% (0.19 0.02 0.02) = 0.000% HN SER 82 - HN THR 118 26.07 +/- 0.30 0.000% * 0.4114% (0.11 0.02 0.02) = 0.000% Distance limit 3.25 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 = 4.15, residual support = 36.1: QG2 THR 118 - HN THR 118 3.68 +/- 0.02 98.462% * 99.1353% (0.13 4.15 36.07) = 99.986% kept QG2 THR 118 - HN PHE 60 7.38 +/- 0.26 1.538% * 0.8647% (0.23 0.02 0.02) = 0.014% Distance limit 4.06 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 = 0.145, support = 4.24, residual support = 54.0: O HA PHE 60 - HN PHE 60 2.84 +/- 0.01 18.315% * 77.5788% (0.22 4.64 70.20) = 56.191% kept O HB THR 118 - HN THR 118 2.29 +/- 0.07 66.270% * 15.1152% (0.05 3.81 36.07) = 39.614% kept QB SER 117 - HN THR 118 2.98 +/- 0.27 15.377% * 6.8976% (0.03 3.13 5.10) = 4.195% kept HB THR 118 - HN PHE 60 8.57 +/- 0.29 0.025% * 0.1438% (0.09 0.02 0.02) = 0.000% HA PHE 60 - HN THR 118 10.08 +/- 0.46 0.010% * 0.1848% (0.12 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 12.04 +/- 0.30 0.003% * 0.0798% (0.05 0.02 0.02) = 0.000% Distance limit 3.11 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 = 0.145, support = 3.76, residual support = 36.0: O HA THR 118 - HN THR 118 2.85 +/- 0.01 91.301% * 36.2788% (0.14 3.68 36.07) = 94.994% kept HA ILE 119 - HN THR 118 5.08 +/- 0.06 2.846% * 61.1461% (0.17 5.29 34.32) = 4.991% kept HD3 PRO 58 - HN PHE 60 4.54 +/- 0.08 5.591% * 0.0818% (0.06 0.02 0.02) = 0.013% HA ILE 119 - HN PHE 60 8.18 +/- 0.16 0.165% * 0.4190% (0.30 0.02 0.02) = 0.002% HA THR 118 - HN PHE 60 11.11 +/- 0.23 0.026% * 0.3570% (0.26 0.02 0.02) = 0.000% HA2 GLY 109 - HN PHE 60 12.19 +/- 0.36 0.015% * 0.2094% (0.15 0.02 0.02) = 0.000% HA2 GLY 109 - HN THR 118 12.08 +/- 0.34 0.016% * 0.1157% (0.08 0.02 0.02) = 0.000% HA VAL 75 - HN PHE 60 13.03 +/- 0.22 0.010% * 0.1753% (0.13 0.02 0.02) = 0.000% HD3 PRO 58 - HN THR 118 11.36 +/- 0.24 0.023% * 0.0452% (0.03 0.02 0.02) = 0.000% HA ALA 84 - HN PHE 60 16.46 +/- 0.37 0.002% * 0.3022% (0.22 0.02 0.02) = 0.000% HB2 TRP 49 - HN PHE 60 17.37 +/- 0.23 0.002% * 0.3902% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HN THR 118 19.53 +/- 0.28 0.001% * 0.1669% (0.12 0.02 0.02) = 0.000% HA VAL 75 - HN THR 118 20.08 +/- 0.30 0.001% * 0.0968% (0.07 0.02 0.02) = 0.000% HB2 TRP 49 - HN THR 118 23.88 +/- 0.35 0.000% * 0.2155% (0.16 0.02 0.02) = 0.000% Distance limit 3.48 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 = 0.96, support = 0.0194, residual support = 15.9: O HA PHE 59 - HN PHE 60 3.63 +/- 0.00 90.216% * 16.0661% (0.99 0.02 16.43) = 97.025% kept HA ASP- 113 - HN THR 118 6.66 +/- 0.25 2.448% * 7.8708% (0.48 0.02 0.02) = 1.290% HA ILE 56 - HN PHE 60 5.65 +/- 0.20 6.491% * 2.4844% (0.15 0.02 0.02) = 1.080% HA PHE 59 - HN THR 118 8.32 +/- 0.24 0.633% * 12.9479% (0.80 0.02 5.90) = 0.549% HA ASP- 113 - HN PHE 60 13.26 +/- 0.33 0.039% * 9.7663% (0.60 0.02 0.02) = 0.025% HA ILE 56 - HN THR 118 10.98 +/- 0.23 0.119% * 2.0022% (0.12 0.02 0.02) = 0.016% HA TRP 87 - HN PHE 60 17.98 +/- 0.47 0.006% * 9.7663% (0.60 0.02 0.02) = 0.004% HA TRP 87 - HN THR 118 18.30 +/- 0.40 0.006% * 7.8708% (0.48 0.02 0.02) = 0.003% HA LYS+ 99 - HN PHE 60 17.29 +/- 0.26 0.008% * 4.4769% (0.28 0.02 0.02) = 0.002% HA LYS+ 99 - HN THR 118 16.84 +/- 0.39 0.009% * 3.6080% (0.22 0.02 0.02) = 0.002% HA PHE 59 - HN GLU- 15 18.95 +/- 0.69 0.005% * 6.3895% (0.39 0.02 0.02) = 0.002% HA LYS+ 99 - HN GLU- 15 17.95 +/- 1.31 0.007% * 1.7805% (0.11 0.02 0.02) = 0.001% HA ASN 35 - HN GLU- 15 17.77 +/- 1.49 0.008% * 1.1215% (0.07 0.02 0.02) = 0.001% HA ASN 35 - HN PHE 60 21.66 +/- 0.41 0.002% * 2.8199% (0.17 0.02 0.02) = 0.000% HA ASN 35 - HN THR 118 22.62 +/- 0.35 0.002% * 2.2726% (0.14 0.02 0.02) = 0.000% HA TRP 87 - HN GLU- 15 25.54 +/- 0.76 0.001% * 3.8841% (0.24 0.02 0.02) = 0.000% HA ILE 56 - HN GLU- 15 22.48 +/- 0.92 0.002% * 0.9881% (0.06 0.02 0.02) = 0.000% HA ASP- 113 - HN GLU- 15 29.60 +/- 0.73 0.000% * 3.8841% (0.24 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 20 structures by 0.54 A, eliminated. Peak unassigned. Peak 1283 (3.91, 8.18, 120.93 ppm): 15 chemical-shift based assignments, quality = 0.857, support = 4.39, residual support = 59.4: O HA PHE 60 - HN PHE 60 2.84 +/- 0.01 55.804% * 78.9905% (0.96 4.64 70.20) = 83.433% kept QB SER 117 - HN THR 118 2.98 +/- 0.27 43.842% * 19.9633% (0.36 3.13 5.10) = 16.566% kept HA LYS+ 121 - HN THR 118 6.87 +/- 0.16 0.284% * 0.0498% (0.14 0.02 8.17) = 0.000% HA PHE 60 - HN THR 118 10.08 +/- 0.46 0.030% * 0.2746% (0.77 0.02 0.02) = 0.000% QB SER 117 - HN PHE 60 12.04 +/- 0.30 0.010% * 0.1583% (0.44 0.02 0.02) = 0.000% HB THR 94 - HN PHE 60 11.02 +/- 0.22 0.016% * 0.0478% (0.13 0.02 0.02) = 0.000% HA PHE 60 - HN GLU- 15 15.52 +/- 0.66 0.002% * 0.1355% (0.38 0.02 0.02) = 0.000% HA2 GLY 51 - HN PHE 60 14.76 +/- 0.14 0.003% * 0.0786% (0.22 0.02 0.02) = 0.000% HA LYS+ 121 - HN PHE 60 14.29 +/- 0.27 0.003% * 0.0618% (0.17 0.02 0.02) = 0.000% HB THR 94 - HN THR 118 13.25 +/- 0.26 0.006% * 0.0385% (0.11 0.02 0.02) = 0.000% HA2 GLY 51 - HN THR 118 21.19 +/- 0.23 0.000% * 0.0634% (0.18 0.02 0.02) = 0.000% QB SER 117 - HN GLU- 15 24.72 +/- 0.60 0.000% * 0.0630% (0.18 0.02 0.02) = 0.000% HA LYS+ 121 - HN GLU- 15 23.88 +/- 0.88 0.000% * 0.0246% (0.07 0.02 0.02) = 0.000% HB THR 94 - HN GLU- 15 23.42 +/- 0.64 0.000% * 0.0190% (0.05 0.02 0.02) = 0.000% HA2 GLY 51 - HN GLU- 15 27.70 +/- 1.32 0.000% * 0.0313% (0.09 0.02 0.02) = 0.000% Distance limit 3.14 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 = 0.443, support = 2.98, residual support = 14.0: QG GLU- 15 - HN GLU- 15 3.22 +/- 0.75 52.463% * 14.0661% (0.32 2.30 10.15) = 38.834% kept QG GLU- 14 - HN GLU- 15 3.57 +/- 0.80 36.488% * 17.3069% (0.36 2.46 1.53) = 33.232% kept HG12 ILE 119 - HN THR 118 4.30 +/- 0.26 8.369% * 63.3404% (0.72 4.56 34.32) = 27.897% kept HB2 ASP- 44 - HN PHE 60 6.15 +/- 0.33 1.110% * 0.3443% (0.89 0.02 2.42) = 0.020% HG12 ILE 119 - HN PHE 60 6.97 +/- 0.45 0.581% * 0.3443% (0.89 0.02 0.02) = 0.011% HB3 PHE 72 - HN PHE 60 8.43 +/- 0.83 0.189% * 0.3705% (0.96 0.02 7.54) = 0.004% HB2 ASP- 105 - HN THR 118 6.67 +/- 0.35 0.626% * 0.0419% (0.11 0.02 5.42) = 0.001% HB3 PHE 72 - HN GLU- 15 10.39 +/- 1.05 0.051% * 0.1474% (0.38 0.02 0.02) = 0.000% QB MET 11 - HN GLU- 15 10.01 +/- 0.96 0.059% * 0.0521% (0.13 0.02 0.02) = 0.000% HB2 ASP- 44 - HN THR 118 13.66 +/- 0.45 0.008% * 0.2775% (0.72 0.02 0.02) = 0.000% QG GLU- 15 - HN PHE 60 15.27 +/- 0.84 0.005% * 0.3074% (0.79 0.02 0.02) = 0.000% QG GLN 90 - HN PHE 60 15.72 +/- 0.43 0.004% * 0.3806% (0.98 0.02 0.02) = 0.000% HB3 PHE 72 - HN THR 118 15.26 +/- 0.80 0.005% * 0.2986% (0.77 0.02 0.02) = 0.000% HG3 MET 92 - HN PHE 60 14.33 +/- 0.50 0.006% * 0.1578% (0.41 0.02 0.02) = 0.000% QG GLU- 14 - HN PHE 60 16.66 +/- 1.29 0.003% * 0.3544% (0.91 0.02 0.02) = 0.000% HB2 ASP- 105 - HN PHE 60 12.45 +/- 0.32 0.015% * 0.0520% (0.13 0.02 0.02) = 0.000% HB2 ASP- 44 - HN GLU- 15 15.55 +/- 0.63 0.004% * 0.1369% (0.35 0.02 0.02) = 0.000% QG GLN 90 - HN THR 118 18.03 +/- 0.94 0.002% * 0.3067% (0.79 0.02 0.02) = 0.000% HB2 GLU- 29 - HN GLU- 15 14.86 +/- 0.88 0.006% * 0.0803% (0.21 0.02 0.02) = 0.000% HG3 MET 92 - HN THR 118 17.06 +/- 0.54 0.002% * 0.1272% (0.33 0.02 0.02) = 0.000% QG GLU- 15 - HN THR 118 20.68 +/- 0.91 0.001% * 0.2478% (0.64 0.02 0.02) = 0.000% HB2 GLU- 29 - HN PHE 60 21.33 +/- 0.52 0.001% * 0.2020% (0.52 0.02 0.02) = 0.000% QG GLU- 14 - HN THR 118 23.66 +/- 1.14 0.000% * 0.2856% (0.74 0.02 0.02) = 0.000% HG12 ILE 119 - HN GLU- 15 21.53 +/- 0.58 0.001% * 0.1369% (0.35 0.02 0.02) = 0.000% QG GLN 90 - HN GLU- 15 24.68 +/- 1.41 0.000% * 0.1513% (0.39 0.02 0.02) = 0.000% QB MET 11 - HN PHE 60 24.56 +/- 1.40 0.000% * 0.1310% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HN THR 118 26.98 +/- 0.60 0.000% * 0.1628% (0.42 0.02 0.02) = 0.000% HB2 ASP- 105 - HN GLU- 15 23.26 +/- 0.70 0.000% * 0.0207% (0.05 0.02 0.02) = 0.000% QB MET 11 - HN THR 118 30.57 +/- 1.62 0.000% * 0.1056% (0.27 0.02 0.02) = 0.000% HG3 MET 92 - HN GLU- 15 28.81 +/- 1.37 0.000% * 0.0628% (0.16 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 1287 (1.99, 8.18, 120.93 ppm): 30 chemical-shift based assignments, quality = 0.208, support = 1.76, residual support = 7.02: O QB GLU- 15 - HN GLU- 15 2.91 +/- 0.31 87.531% * 10.0107% (0.06 2.09 10.15) = 68.128% kept QB GLU- 114 - HN THR 118 4.51 +/- 0.19 7.486% * 44.3016% (0.48 1.16 0.39) = 25.786% kept HB2 LEU 115 - HN THR 118 5.36 +/- 0.12 2.554% * 29.9592% (0.69 0.55 0.02) = 5.950% kept HG3 PRO 58 - HN PHE 60 6.65 +/- 0.06 0.692% * 1.3983% (0.89 0.02 0.02) = 0.075% HB2 LEU 115 - HN PHE 60 7.72 +/- 0.39 0.287% * 1.3525% (0.86 0.02 0.02) = 0.030% HB VAL 18 - HN PHE 60 8.24 +/- 0.71 0.247% * 0.3888% (0.25 0.02 3.09) = 0.007% HB2 GLN 17 - HN GLU- 15 6.81 +/- 0.60 0.754% * 0.0957% (0.06 0.02 0.76) = 0.006% HB ILE 19 - HN GLU- 15 8.88 +/- 0.53 0.136% * 0.4259% (0.27 0.02 0.02) = 0.005% HB2 LEU 67 - HN PHE 60 9.87 +/- 0.73 0.069% * 0.7589% (0.48 0.02 0.02) = 0.004% QB GLU- 114 - HN PHE 60 10.70 +/- 0.54 0.040% * 0.9457% (0.60 0.02 0.02) = 0.003% HG3 PRO 58 - HN THR 118 13.00 +/- 0.34 0.013% * 1.1269% (0.72 0.02 0.02) = 0.001% HB ILE 19 - HN PHE 60 13.03 +/- 0.36 0.012% * 1.0710% (0.68 0.02 0.02) = 0.001% HG2 PRO 68 - HN GLU- 15 11.97 +/- 2.16 0.028% * 0.4739% (0.30 0.02 0.02) = 0.001% HB2 LEU 67 - HN GLU- 15 11.74 +/- 1.11 0.032% * 0.3018% (0.19 0.02 0.02) = 0.001% HB VAL 18 - HN GLU- 15 10.41 +/- 0.58 0.053% * 0.1546% (0.10 0.02 0.02) = 0.001% HB2 GLN 17 - HN PHE 60 11.52 +/- 0.79 0.032% * 0.2406% (0.15 0.02 0.02) = 0.001% HG2 PRO 68 - HN PHE 60 14.70 +/- 0.80 0.006% * 1.1916% (0.76 0.02 0.02) = 0.001% HB2 LEU 67 - HN THR 118 13.49 +/- 1.41 0.011% * 0.6116% (0.39 0.02 0.02) = 0.001% HG2 PRO 68 - HN THR 118 17.58 +/- 1.59 0.003% * 0.9603% (0.61 0.02 0.02) = 0.000% QB GLU- 15 - HN PHE 60 15.18 +/- 0.55 0.005% * 0.2406% (0.15 0.02 0.02) = 0.000% HB VAL 18 - HN THR 118 17.15 +/- 1.37 0.003% * 0.3133% (0.20 0.02 0.02) = 0.000% HB ILE 19 - HN THR 118 20.40 +/- 0.31 0.001% * 0.8631% (0.55 0.02 0.02) = 0.000% HG3 PRO 58 - HN GLU- 15 21.41 +/- 1.08 0.001% * 0.5561% (0.35 0.02 0.02) = 0.000% HB3 GLU- 25 - HN GLU- 15 19.86 +/- 1.10 0.001% * 0.1724% (0.11 0.02 0.02) = 0.000% HB2 GLN 17 - HN THR 118 20.25 +/- 0.80 0.001% * 0.1939% (0.12 0.02 0.02) = 0.000% HB2 LEU 115 - HN GLU- 15 24.39 +/- 0.78 0.000% * 0.5379% (0.34 0.02 0.02) = 0.000% QB GLU- 15 - HN THR 118 20.59 +/- 0.88 0.001% * 0.1939% (0.12 0.02 0.02) = 0.000% HB3 GLU- 25 - HN PHE 60 24.19 +/- 0.33 0.000% * 0.4335% (0.28 0.02 0.02) = 0.000% QB GLU- 114 - HN GLU- 15 24.30 +/- 0.71 0.000% * 0.3761% (0.24 0.02 0.02) = 0.000% HB3 GLU- 25 - HN THR 118 29.96 +/- 0.47 0.000% * 0.3494% (0.22 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.0999, support = 0.0177, residual support = 0.0177: QG1 ILE 56 - HN PHE 60 4.57 +/- 0.23 91.002% * 0.7483% (0.09 0.02 0.02) = 79.954% kept HG3 PRO 93 - HN PHE 60 9.06 +/- 0.39 1.589% * 2.8896% (0.36 0.02 0.02) = 5.392% kept HB2 LEU 123 - HN THR 118 9.05 +/- 0.47 1.602% * 1.7109% (0.21 0.02 0.02) = 3.219% kept HD2 LYS+ 111 - HN THR 118 10.31 +/- 0.78 0.781% * 2.0944% (0.26 0.02 0.02) = 1.920% HB2 LEU 73 - HN GLU- 15 13.35 +/- 0.61 0.157% * 7.8187% (0.97 0.02 0.02) = 1.445% QG1 ILE 56 - HN THR 118 8.26 +/- 0.28 2.764% * 0.4228% (0.05 0.02 0.02) = 1.372% QD LYS+ 106 - HN THR 118 10.87 +/- 1.06 0.628% * 1.7847% (0.22 0.02 2.23) = 1.316% HB2 LEU 73 - HN PHE 60 12.02 +/- 0.26 0.294% * 3.6490% (0.45 0.02 0.86) = 1.260% HB3 MET 92 - HN PHE 60 12.25 +/- 0.31 0.255% * 3.7811% (0.47 0.02 0.02) = 1.132% HD2 LYS+ 111 - HN PHE 60 14.08 +/- 0.81 0.113% * 3.7063% (0.46 0.02 0.02) = 0.492% HB2 LEU 123 - HN PHE 60 14.06 +/- 0.70 0.124% * 3.0277% (0.37 0.02 0.02) = 0.441% QD LYS+ 106 - HN PHE 60 14.16 +/- 0.61 0.109% * 3.1583% (0.39 0.02 0.02) = 0.404% QD LYS+ 99 - HN GLU- 15 16.73 +/- 1.30 0.044% * 6.4873% (0.80 0.02 0.02) = 0.333% QD LYS+ 99 - HN THR 118 13.96 +/- 0.54 0.119% * 1.7109% (0.21 0.02 0.02) = 0.238% HB3 MET 92 - HN THR 118 14.62 +/- 0.58 0.090% * 2.1367% (0.26 0.02 0.02) = 0.225% QD LYS+ 99 - HN PHE 60 15.67 +/- 0.50 0.060% * 3.0277% (0.37 0.02 0.02) = 0.214% HG3 PRO 93 - HN THR 118 14.33 +/- 0.25 0.100% * 1.6329% (0.20 0.02 0.02) = 0.192% QD LYS+ 38 - HN GLU- 15 17.61 +/- 2.10 0.038% * 1.8037% (0.22 0.02 0.02) = 0.080% HB2 LEU 73 - HN THR 118 18.13 +/- 0.40 0.024% * 2.0621% (0.25 0.02 0.02) = 0.059% QD LYS+ 102 - HN THR 118 17.05 +/- 1.21 0.039% * 1.2097% (0.15 0.02 0.02) = 0.055% HB2 LEU 123 - HN GLU- 15 22.88 +/- 1.02 0.006% * 6.4873% (0.80 0.02 0.02) = 0.049% QD LYS+ 106 - HN GLU- 15 23.09 +/- 1.10 0.006% * 6.7671% (0.84 0.02 0.02) = 0.047% HG3 PRO 93 - HN GLU- 15 24.01 +/- 0.98 0.005% * 6.1915% (0.76 0.02 0.02) = 0.034% QD LYS+ 102 - HN PHE 60 20.25 +/- 0.90 0.013% * 2.1407% (0.26 0.02 0.02) = 0.032% QD LYS+ 102 - HN GLU- 15 23.80 +/- 1.30 0.005% * 4.5868% (0.57 0.02 0.02) = 0.026% QG1 ILE 56 - HN GLU- 15 19.97 +/- 0.69 0.014% * 1.6033% (0.20 0.02 0.02) = 0.026% HB3 MET 92 - HN GLU- 15 26.99 +/- 0.99 0.002% * 8.1017% (1.00 0.02 0.02) = 0.022% HD2 LYS+ 111 - HN GLU- 15 30.85 +/- 1.28 0.001% * 7.9413% (0.98 0.02 0.02) = 0.009% QD LYS+ 38 - HN PHE 60 21.99 +/- 0.38 0.008% * 0.8418% (0.10 0.02 0.02) = 0.008% QD LYS+ 38 - HN THR 118 21.55 +/- 0.57 0.009% * 0.4757% (0.06 0.02 0.02) = 0.005% Distance limit 4.35 A violated in 7 structures by 0.21 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 1289 (1.41, 8.20, 120.98 ppm): 33 chemical-shift based assignments, quality = 0.245, support = 2.66, residual support = 41.7: QB ALA 61 - HN PHE 60 4.14 +/- 0.05 77.042% * 72.6165% (0.25 2.67 41.86) = 99.643% kept HG12 ILE 19 - HN GLU- 15 6.92 +/- 0.63 4.215% * 1.8509% (0.84 0.02 0.02) = 0.139% QB ALA 12 - HN GLU- 15 6.96 +/- 1.08 5.942% * 0.8317% (0.38 0.02 0.02) = 0.088% HD3 LYS+ 121 - HN THR 118 6.97 +/- 1.43 7.747% * 0.5395% (0.24 0.02 8.17) = 0.074% QB ALA 110 - HN PHE 60 7.76 +/- 0.50 1.972% * 0.7904% (0.36 0.02 0.02) = 0.028% QG LYS+ 66 - HN PHE 60 8.49 +/- 0.62 1.140% * 0.2303% (0.10 0.02 0.02) = 0.005% HB3 LYS+ 74 - HN PHE 60 10.65 +/- 0.27 0.266% * 0.9275% (0.42 0.02 0.02) = 0.004% QB ALA 61 - HN GLU- 15 12.09 +/- 0.94 0.149% * 1.1659% (0.53 0.02 0.02) = 0.003% QB ALA 110 - HN THR 118 10.08 +/- 0.33 0.378% * 0.4466% (0.20 0.02 0.02) = 0.003% HB3 LEU 67 - HN GLU- 15 11.73 +/- 1.29 0.191% * 0.8317% (0.38 0.02 0.02) = 0.003% HB3 LYS+ 74 - HN GLU- 15 13.59 +/- 0.92 0.068% * 1.9873% (0.90 0.02 0.02) = 0.002% HB3 LEU 67 - HN PHE 60 11.28 +/- 0.38 0.193% * 0.3882% (0.18 0.02 0.02) = 0.001% HD3 LYS+ 121 - HN PHE 60 14.36 +/- 0.72 0.045% * 0.9547% (0.43 0.02 0.02) = 0.001% HG12 ILE 19 - HN PHE 60 14.46 +/- 0.67 0.044% * 0.8638% (0.39 0.02 0.02) = 0.001% QB ALA 61 - HN THR 118 12.21 +/- 0.23 0.117% * 0.3075% (0.14 0.02 0.02) = 0.001% QG LYS+ 66 - HN GLU- 15 13.68 +/- 0.69 0.062% * 0.4934% (0.22 0.02 0.02) = 0.001% QB LEU 98 - HN PHE 60 14.44 +/- 0.23 0.043% * 0.6690% (0.30 0.02 0.02) = 0.001% QG LYS+ 66 - HN THR 118 11.30 +/- 0.75 0.203% * 0.1301% (0.06 0.02 0.02) = 0.000% QB LEU 98 - HN GLU- 15 17.30 +/- 0.95 0.015% * 1.4335% (0.65 0.02 0.02) = 0.000% QB LEU 98 - HN THR 118 14.30 +/- 0.25 0.045% * 0.3781% (0.17 0.02 0.02) = 0.000% HB2 LEU 80 - HN PHE 60 17.72 +/- 1.64 0.014% * 1.0251% (0.46 0.02 0.02) = 0.000% HB3 LEU 67 - HN THR 118 14.16 +/- 1.11 0.054% * 0.2193% (0.10 0.02 0.02) = 0.000% HG LEU 80 - HN PHE 60 17.46 +/- 1.30 0.015% * 0.7510% (0.34 0.02 0.02) = 0.000% HB2 LEU 80 - HN GLU- 15 21.41 +/- 1.28 0.004% * 2.1964% (0.99 0.02 0.02) = 0.000% HG LEU 80 - HN GLU- 15 20.27 +/- 0.97 0.006% * 1.6091% (0.73 0.02 0.02) = 0.000% QB ALA 110 - HN GLU- 15 21.56 +/- 0.71 0.004% * 1.6935% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN GLU- 15 24.01 +/- 1.68 0.002% * 2.0456% (0.92 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN THR 118 19.32 +/- 0.38 0.007% * 0.5241% (0.24 0.02 0.02) = 0.000% QB ALA 12 - HN PHE 60 20.48 +/- 1.22 0.006% * 0.3882% (0.18 0.02 0.02) = 0.000% HG12 ILE 19 - HN THR 118 21.77 +/- 0.74 0.004% * 0.4882% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - HN THR 118 23.08 +/- 1.24 0.003% * 0.5793% (0.26 0.02 0.02) = 0.000% HG LEU 80 - HN THR 118 23.04 +/- 1.19 0.003% * 0.4244% (0.19 0.02 0.02) = 0.000% QB ALA 12 - HN THR 118 26.44 +/- 1.45 0.001% * 0.2193% (0.10 0.02 0.02) = 0.000% Distance limit 4.41 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 2.02 +/- 0.09 99.450% * 96.3398% (0.89 3.83 26.10) = 99.998% kept QG2 THR 23 - HN LEU 80 5.69 +/- 1.10 0.351% * 0.4974% (0.89 0.02 7.45) = 0.002% QG2 THR 39 - HN ALA 34 6.20 +/- 0.41 0.131% * 0.1558% (0.28 0.02 7.97) = 0.000% QG2 THR 77 - HN LEU 80 7.63 +/- 0.78 0.048% * 0.1117% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN ALA 34 8.94 +/- 0.49 0.014% * 0.2948% (0.52 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 13.52 +/- 1.02 0.001% * 0.5554% (0.99 0.02 0.02) = 0.000% QB ALA 91 - HN LEU 80 11.90 +/- 0.96 0.003% * 0.1395% (0.25 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 14.20 +/- 0.78 0.001% * 0.3644% (0.65 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 15.15 +/- 0.45 0.001% * 0.4501% (0.80 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 18.42 +/- 0.38 0.000% * 0.4069% (0.72 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 17.63 +/- 0.39 0.000% * 0.1247% (0.22 0.02 0.02) = 0.000% QG2 THR 39 - HN LEU 80 18.84 +/- 0.57 0.000% * 0.1395% (0.25 0.02 0.02) = 0.000% QB ALA 91 - HN ALA 34 21.45 +/- 0.53 0.000% * 0.1558% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 38 - HN LEU 80 26.22 +/- 0.75 0.000% * 0.2640% (0.47 0.02 0.02) = 0.000% Distance limit 2.84 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 = 0.551, support = 3.54, residual support = 25.4: O HA ALA 34 - HN ALA 34 2.77 +/- 0.02 96.949% * 46.5982% (0.56 3.63 26.10) = 97.497% kept HA LYS+ 81 - HN LEU 80 5.21 +/- 0.27 2.358% * 49.1272% (0.47 4.60 30.56) = 2.500% HA ASN 28 - HN ALA 34 7.43 +/- 0.13 0.264% * 0.3464% (0.76 0.02 0.02) = 0.002% HA GLU- 36 - HN ALA 34 7.12 +/- 0.05 0.340% * 0.1864% (0.41 0.02 0.02) = 0.001% HA1 GLY 101 - HN ALA 34 9.76 +/- 1.47 0.072% * 0.1701% (0.37 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 80 12.32 +/- 0.62 0.013% * 0.3103% (0.68 0.02 0.45) = 0.000% HA ARG+ 54 - HN LEU 80 21.46 +/- 1.11 0.000% * 0.3980% (0.88 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 20.11 +/- 0.57 0.001% * 0.2385% (0.52 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 20.21 +/- 0.53 0.001% * 0.2299% (0.51 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 21.56 +/- 0.32 0.000% * 0.3292% (0.72 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 22.93 +/- 1.30 0.000% * 0.4184% (0.92 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 20.14 +/- 2.22 0.001% * 0.1524% (0.34 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 22.37 +/- 0.77 0.000% * 0.2948% (0.65 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 28.57 +/- 0.45 0.000% * 0.4443% (0.98 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 24.39 +/- 0.63 0.000% * 0.1669% (0.37 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 24.89 +/- 0.41 0.000% * 0.1130% (0.25 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 25.54 +/- 0.90 0.000% * 0.1012% (0.22 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 33.48 +/- 0.89 0.000% * 0.3748% (0.82 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.96, support = 6.77, residual support = 45.5: O HA LYS+ 33 - HN ALA 34 3.63 +/- 0.01 76.710% * 77.3260% (0.99 6.85 47.66) = 95.510% kept HA GLN 32 - HN ALA 34 4.82 +/- 0.08 13.994% * 19.8641% (0.34 5.11 0.41) = 4.476% kept HB2 SER 37 - HN ALA 34 5.79 +/- 0.68 6.259% * 0.0399% (0.17 0.02 0.32) = 0.004% HA GLU- 29 - HN ALA 34 7.38 +/- 0.20 1.100% * 0.2259% (0.99 0.02 0.02) = 0.004% HB2 SER 82 - HN LEU 80 7.37 +/- 0.64 1.285% * 0.1931% (0.85 0.02 0.31) = 0.004% HA VAL 70 - HN ALA 34 8.79 +/- 0.33 0.392% * 0.1825% (0.80 0.02 0.02) = 0.001% HA SER 48 - HN LEU 80 11.26 +/- 1.07 0.116% * 0.1238% (0.54 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 34 12.32 +/- 0.72 0.054% * 0.2234% (0.98 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 14.71 +/- 0.63 0.018% * 0.2023% (0.89 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 13.23 +/- 0.35 0.033% * 0.0766% (0.34 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 16.18 +/- 0.45 0.010% * 0.2001% (0.88 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 19.23 +/- 1.07 0.004% * 0.2156% (0.94 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 20.35 +/- 0.59 0.003% * 0.2023% (0.89 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 16.22 +/- 0.96 0.011% * 0.0404% (0.18 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 18.54 +/- 0.57 0.004% * 0.0696% (0.30 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 21.99 +/- 0.47 0.002% * 0.1635% (0.72 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 21.37 +/- 0.41 0.002% * 0.0855% (0.37 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 24.44 +/- 0.34 0.001% * 0.1825% (0.80 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 24.91 +/- 0.58 0.001% * 0.1382% (0.61 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 26.39 +/- 0.76 0.001% * 0.1635% (0.72 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 23.46 +/- 0.83 0.001% * 0.0358% (0.16 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 27.06 +/- 0.64 0.000% * 0.0451% (0.20 0.02 0.02) = 0.000% Distance limit 4.00 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 3.36 +/- 0.29 92.220% * 92.8804% (0.76 5.76 47.66) = 99.980% kept QB ALA 84 - HN LEU 80 5.41 +/- 0.39 6.588% * 0.2291% (0.54 0.02 0.02) = 0.018% HB3 LEU 73 - HN ALA 34 9.38 +/- 0.51 0.222% * 0.3782% (0.89 0.02 0.02) = 0.001% QB LEU 98 - HN ALA 34 8.09 +/- 0.22 0.520% * 0.0739% (0.17 0.02 0.02) = 0.000% HB VAL 42 - HN ALA 34 10.69 +/- 0.35 0.097% * 0.3523% (0.83 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 80 11.27 +/- 0.50 0.074% * 0.3388% (0.80 0.02 0.02) = 0.000% HG LEU 98 - HN ALA 34 10.66 +/- 0.68 0.109% * 0.2053% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN ALA 34 14.30 +/- 1.50 0.021% * 0.3893% (0.92 0.02 0.02) = 0.000% QB ALA 12 - HN ALA 34 14.15 +/- 2.04 0.035% * 0.1583% (0.37 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 80 15.44 +/- 1.11 0.012% * 0.2444% (0.58 0.02 0.02) = 0.000% QB ALA 84 - HN ALA 34 15.56 +/- 0.44 0.010% * 0.2558% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN ALA 34 16.87 +/- 0.83 0.006% * 0.4208% (1.00 0.02 0.02) = 0.000% HB VAL 42 - HN LEU 80 17.18 +/- 0.60 0.006% * 0.3155% (0.75 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 80 16.10 +/- 0.85 0.009% * 0.1839% (0.44 0.02 0.02) = 0.000% HB3 ASP- 44 - HN LEU 80 14.31 +/- 0.74 0.018% * 0.0942% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN ALA 34 18.99 +/- 1.13 0.004% * 0.3523% (0.83 0.02 0.02) = 0.000% HB3 ASP- 44 - HN ALA 34 15.33 +/- 0.58 0.012% * 0.1052% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 80 19.08 +/- 1.47 0.004% * 0.2887% (0.68 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 80 19.60 +/- 1.21 0.003% * 0.3769% (0.89 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 80 15.55 +/- 0.47 0.011% * 0.0662% (0.16 0.02 0.02) = 0.000% HB2 LEU 63 - HN ALA 34 16.26 +/- 0.47 0.008% * 0.0739% (0.17 0.02 0.02) = 0.000% QB ALA 124 - HN ALA 34 19.72 +/- 1.36 0.003% * 0.1583% (0.37 0.02 0.02) = 0.000% HB3 PRO 93 - HN ALA 34 21.54 +/- 0.53 0.001% * 0.2728% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 65 - HN LEU 80 23.28 +/- 1.55 0.001% * 0.3155% (0.75 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 80 23.94 +/- 1.06 0.001% * 0.3487% (0.82 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 80 21.64 +/- 2.26 0.002% * 0.1418% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 80 25.91 +/- 1.14 0.000% * 0.3646% (0.86 0.02 0.02) = 0.000% HB2 LEU 63 - HN LEU 80 20.32 +/- 0.67 0.002% * 0.0662% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN ALA 34 28.56 +/- 0.40 0.000% * 0.4070% (0.96 0.02 0.02) = 0.000% QB ALA 124 - HN LEU 80 28.58 +/- 0.84 0.000% * 0.1418% (0.34 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 7 structures by 0.16 A, kept. Peak 1295 (1.87, 8.08, 121.56 ppm): 26 chemical-shift based assignments, quality = 0.724, support = 5.94, residual support = 47.6: QB LYS+ 33 - HN ALA 34 2.73 +/- 0.16 95.803% * 93.0687% (0.72 5.95 47.66) = 99.985% kept QB LYS+ 81 - HN LEU 80 5.27 +/- 0.37 2.114% * 0.3350% (0.78 0.02 30.56) = 0.008% HB3 GLN 30 - HN ALA 34 5.29 +/- 0.19 1.947% * 0.2962% (0.69 0.02 0.28) = 0.006% HB3 LYS+ 38 - HN ALA 34 9.07 +/- 0.20 0.075% * 0.3740% (0.87 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 80 10.79 +/- 1.13 0.029% * 0.3092% (0.72 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 13.14 +/- 0.66 0.008% * 0.2653% (0.61 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 16.01 +/- 0.39 0.002% * 0.3867% (0.89 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 15.20 +/- 0.32 0.003% * 0.2268% (0.52 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 16.51 +/- 0.65 0.002% * 0.3463% (0.80 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 15.69 +/- 1.11 0.003% * 0.2032% (0.47 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 16.14 +/- 0.26 0.002% * 0.2615% (0.61 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 15.89 +/- 0.61 0.003% * 0.2099% (0.49 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 16.68 +/- 0.62 0.002% * 0.2804% (0.65 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 18.95 +/- 1.03 0.001% * 0.3727% (0.86 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 19.74 +/- 0.55 0.001% * 0.3740% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 20.14 +/- 0.58 0.001% * 0.2032% (0.47 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 21.52 +/- 0.68 0.000% * 0.2342% (0.54 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 21.58 +/- 1.13 0.000% * 0.2186% (0.51 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 23.45 +/- 0.91 0.000% * 0.3452% (0.80 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 24.28 +/- 0.40 0.000% * 0.4161% (0.96 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 26.14 +/- 0.51 0.000% * 0.3350% (0.78 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 25.26 +/- 0.51 0.000% * 0.2268% (0.52 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 23.91 +/- 0.33 0.000% * 0.1471% (0.34 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 23.75 +/- 0.78 0.000% * 0.1317% (0.30 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 27.75 +/- 0.62 0.000% * 0.1880% (0.44 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 30.11 +/- 0.42 0.000% * 0.2441% (0.56 0.02 0.02) = 0.000% Distance limit 3.27 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 = 0.492, support = 7.23, residual support = 80.8: O HA LEU 80 - HN LEU 80 2.44 +/- 0.27 95.858% * 51.8192% (0.50 7.32 81.74) = 98.867% kept HA THR 23 - HN LEU 80 4.58 +/- 1.11 3.214% * 8.9620% (0.85 0.74 7.45) = 0.573% HA ASP- 78 - HN LEU 80 6.75 +/- 0.70 0.732% * 38.4093% (0.94 2.86 1.57) = 0.560% HB THR 23 - HN LEU 80 7.12 +/- 1.16 0.191% * 0.1010% (0.36 0.02 7.45) = 0.000% HA THR 23 - HN ALA 34 15.76 +/- 0.19 0.002% * 0.1996% (0.70 0.02 0.02) = 0.000% HB THR 23 - HN ALA 34 15.03 +/- 0.72 0.002% * 0.0835% (0.29 0.02 0.02) = 0.000% HA LEU 80 - HN ALA 34 17.58 +/- 1.03 0.001% * 0.1171% (0.41 0.02 0.02) = 0.000% HA ASP- 105 - HN ALA 34 17.33 +/- 0.18 0.001% * 0.0390% (0.14 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 23.64 +/- 0.42 0.000% * 0.2221% (0.78 0.02 0.02) = 0.000% HA ASP- 105 - HN LEU 80 22.31 +/- 0.57 0.000% * 0.0471% (0.17 0.02 0.02) = 0.000% Distance limit 3.94 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 = 5.37, residual support = 47.9: O HA GLU- 79 - HN LEU 80 3.02 +/- 0.24 98.833% * 95.9730% (0.76 5.37 47.93) = 99.997% kept HA THR 39 - HN ALA 34 7.56 +/- 0.30 0.470% * 0.3204% (0.68 0.02 7.97) = 0.002% HB THR 77 - HN LEU 80 8.65 +/- 0.90 0.563% * 0.1379% (0.29 0.02 0.02) = 0.001% HA SER 85 - HN LEU 80 10.47 +/- 0.29 0.069% * 0.1379% (0.29 0.02 0.02) = 0.000% HA ILE 103 - HN ALA 34 12.78 +/- 0.26 0.019% * 0.1519% (0.32 0.02 0.02) = 0.000% HA ASP- 44 - HN LEU 80 12.90 +/- 0.69 0.024% * 0.1114% (0.24 0.02 0.02) = 0.000% HA ALA 57 - HN LEU 80 17.49 +/- 0.83 0.004% * 0.4379% (0.93 0.02 0.02) = 0.000% HA1 GLY 51 - HN LEU 80 18.56 +/- 1.03 0.003% * 0.4226% (0.89 0.02 0.02) = 0.000% HA ASP- 44 - HN ALA 34 15.43 +/- 0.30 0.006% * 0.0921% (0.20 0.02 0.02) = 0.000% HA ALA 57 - HN ALA 34 21.14 +/- 0.39 0.001% * 0.3621% (0.77 0.02 0.02) = 0.000% HA GLU- 79 - HN ALA 34 20.74 +/- 0.53 0.001% * 0.2958% (0.63 0.02 0.02) = 0.000% HA ILE 103 - HN LEU 80 19.39 +/- 0.50 0.002% * 0.1837% (0.39 0.02 0.02) = 0.000% HA MET 11 - HN ALA 34 19.00 +/- 2.27 0.002% * 0.0822% (0.17 0.02 0.02) = 0.000% HA THR 39 - HN LEU 80 23.51 +/- 0.42 0.000% * 0.3875% (0.82 0.02 0.02) = 0.000% HA SER 85 - HN ALA 34 21.07 +/- 0.47 0.001% * 0.1140% (0.24 0.02 0.02) = 0.000% HB THR 77 - HN ALA 34 22.64 +/- 0.43 0.001% * 0.1140% (0.24 0.02 0.02) = 0.000% HA1 GLY 51 - HN ALA 34 30.06 +/- 0.43 0.000% * 0.3494% (0.74 0.02 0.02) = 0.000% HA SER 117 - HN ALA 34 24.91 +/- 0.32 0.000% * 0.1027% (0.22 0.02 0.02) = 0.000% HA SER 117 - HN LEU 80 28.61 +/- 0.74 0.000% * 0.1242% (0.26 0.02 0.02) = 0.000% HA MET 11 - HN LEU 80 29.14 +/- 2.54 0.000% * 0.0995% (0.21 0.02 0.02) = 0.000% Distance limit 4.23 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 = 5.43, residual support = 47.9: HB3 GLU- 79 - HN LEU 80 2.11 +/- 0.47 99.122% * 96.6776% (0.79 5.43 47.93) = 99.997% kept QB GLU- 36 - HN ALA 34 5.70 +/- 0.24 0.704% * 0.3159% (0.70 0.02 0.02) = 0.002% HB3 GLU- 29 - HN ALA 34 8.11 +/- 0.32 0.073% * 0.3515% (0.78 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 10.09 +/- 1.21 0.029% * 0.3933% (0.87 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 9.93 +/- 0.23 0.023% * 0.2692% (0.60 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN ALA 34 9.04 +/- 0.24 0.043% * 0.1087% (0.24 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 14.02 +/- 0.87 0.002% * 0.4251% (0.94 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 13.07 +/- 0.77 0.003% * 0.3256% (0.72 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 18.36 +/- 0.65 0.000% * 0.2942% (0.65 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 20.88 +/- 0.55 0.000% * 0.3821% (0.85 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 23.44 +/- 0.87 0.000% * 0.3252% (0.72 0.02 0.02) = 0.000% HB2 LYS+ 38 - HN LEU 80 26.15 +/- 0.41 0.000% * 0.1315% (0.29 0.02 0.02) = 0.000% Distance limit 3.58 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 = 3.92, residual support = 18.3: T HN ASN 35 - HN ALA 34 2.67 +/- 0.04 99.991% * 97.8539% (0.80 3.92 18.29) = 100.000% kept HN ALA 12 - HN ALA 34 17.89 +/- 1.96 0.002% * 0.6183% (0.99 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 13.97 +/- 0.17 0.005% * 0.1389% (0.22 0.02 0.02) = 0.000% T HN ASN 35 - HN LEU 80 19.52 +/- 0.63 0.001% * 0.4474% (0.72 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 17.78 +/- 0.54 0.001% * 0.1244% (0.20 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 27.69 +/- 2.34 0.000% * 0.5538% (0.89 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 23.42 +/- 0.93 0.000% * 0.1244% (0.20 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 24.07 +/- 0.36 0.000% * 0.1389% (0.22 0.02 0.02) = 0.000% Distance limit 3.25 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 = 4.72, residual support = 30.6: HN LYS+ 81 - HN LEU 80 3.25 +/- 0.36 99.383% * 98.2042% (0.89 4.72 30.56) = 99.999% kept HE3 TRP 27 - HN ALA 34 8.49 +/- 0.27 0.391% * 0.1037% (0.22 0.02 0.02) = 0.000% HE3 TRP 27 - HN LEU 80 9.96 +/- 0.58 0.176% * 0.0929% (0.20 0.02 3.83) = 0.000% QD PHE 60 - HN ALA 34 13.80 +/- 0.35 0.021% * 0.3730% (0.80 0.02 0.02) = 0.000% QD PHE 60 - HN LEU 80 14.30 +/- 0.52 0.019% * 0.3341% (0.72 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 19.97 +/- 0.64 0.002% * 0.4648% (1.00 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 17.30 +/- 0.39 0.005% * 0.1438% (0.31 0.02 0.02) = 0.000% QD PHE 55 - HN LEU 80 21.29 +/- 0.98 0.002% * 0.0731% (0.16 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 23.95 +/- 0.67 0.001% * 0.1288% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HN ALA 34 26.16 +/- 0.35 0.000% * 0.0816% (0.17 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 1302 (3.85, 8.08, 121.56 ppm): 18 chemical-shift based assignments, quality = 0.642, support = 0.915, residual support = 3.18: HA GLN 30 - HN ALA 34 4.28 +/- 0.27 45.475% * 20.7236% (0.80 0.46 0.28) = 38.607% kept HB THR 39 - HN ALA 34 5.07 +/- 0.41 17.871% * 51.4088% (0.61 1.50 7.97) = 37.636% kept HB3 SER 37 - HN ALA 34 4.57 +/- 0.15 30.768% * 18.6725% (0.45 0.74 0.32) = 23.536% kept HB3 SER 82 - HN LEU 80 6.20 +/- 0.53 5.634% * 0.9344% (0.82 0.02 0.31) = 0.216% QB SER 13 - HN ALA 34 14.41 +/- 2.59 0.078% * 0.7311% (0.65 0.02 0.02) = 0.002% HA ILE 89 - HN LEU 80 12.02 +/- 0.72 0.101% * 0.4538% (0.40 0.02 0.02) = 0.002% HA GLN 30 - HN LEU 80 15.40 +/- 0.66 0.022% * 0.8105% (0.72 0.02 0.02) = 0.001% HD3 PRO 52 - HN LEU 80 16.74 +/- 1.24 0.015% * 0.8780% (0.78 0.02 0.02) = 0.001% HB3 SER 82 - HN ALA 34 18.80 +/- 0.80 0.006% * 1.0432% (0.92 0.02 0.02) = 0.000% HB2 CYS 53 - HN LEU 80 17.41 +/- 1.19 0.012% * 0.3799% (0.34 0.02 0.02) = 0.000% HA ILE 89 - HN ALA 34 20.49 +/- 0.36 0.004% * 0.5067% (0.45 0.02 0.02) = 0.000% HB THR 39 - HN LEU 80 21.18 +/- 0.46 0.003% * 0.6139% (0.54 0.02 0.02) = 0.000% QB SER 13 - HN LEU 80 22.66 +/- 1.50 0.002% * 0.6548% (0.58 0.02 0.02) = 0.000% HB3 SER 37 - HN LEU 80 22.33 +/- 0.60 0.002% * 0.4538% (0.40 0.02 0.02) = 0.000% HB THR 118 - HN ALA 34 20.46 +/- 0.26 0.004% * 0.1744% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HN ALA 34 27.91 +/- 0.80 0.001% * 0.9803% (0.87 0.02 0.02) = 0.000% HB2 CYS 53 - HN ALA 34 25.52 +/- 0.51 0.001% * 0.4241% (0.37 0.02 0.02) = 0.000% HB THR 118 - HN LEU 80 22.91 +/- 0.72 0.002% * 0.1562% (0.14 0.02 0.02) = 0.000% Distance limit 4.41 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 = 1.79, residual support = 5.15: HA LEU 31 - HN ALA 34 3.25 +/- 0.12 96.613% * 98.0056% (0.76 1.80 5.16) = 99.983% kept HA THR 77 - HN LEU 80 6.48 +/- 0.89 3.378% * 0.4803% (0.34 0.02 0.02) = 0.017% HA LEU 31 - HN LEU 80 15.67 +/- 0.59 0.008% * 0.9779% (0.68 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 20.30 +/- 0.44 0.002% * 0.5362% (0.37 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.301, support = 1.92, residual support = 4.17: HA ASP- 78 - HN LEU 80 6.75 +/- 0.70 11.437% * 86.6327% (0.40 2.86 1.57) = 55.474% kept HA THR 23 - HN LEU 80 4.58 +/- 1.11 79.771% * 9.9270% (0.18 0.74 7.45) = 44.336% kept HA VAL 41 - HN ALA 34 6.51 +/- 0.24 7.151% * 0.2642% (0.17 0.02 9.28) = 0.106% HA PHE 45 - HN LEU 80 8.95 +/- 0.79 1.558% * 0.9282% (0.61 0.02 0.02) = 0.081% HA PHE 45 - HN ALA 34 16.71 +/- 0.40 0.024% * 1.0363% (0.69 0.02 0.02) = 0.001% HA THR 23 - HN ALA 34 15.76 +/- 0.19 0.034% * 0.2986% (0.20 0.02 0.02) = 0.001% HA VAL 41 - HN LEU 80 17.18 +/- 0.42 0.021% * 0.2366% (0.16 0.02 0.02) = 0.000% HA ASP- 78 - HN ALA 34 23.64 +/- 0.42 0.003% * 0.6764% (0.45 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 3 structures by 0.20 A, kept. Peak 1305 (2.91, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.61, support = 4.3, residual support = 32.4: QE LYS+ 33 - HN ALA 34 4.65 +/- 0.34 58.543% * 36.2497% (0.52 5.14 47.66) = 67.207% kept HB2 ASP- 76 - HN LEU 80 5.19 +/- 0.64 31.916% * 22.7545% (0.75 2.27 0.92) = 22.999% kept HB2 ASP- 78 - HN LEU 80 6.39 +/- 0.37 7.806% * 39.5940% (0.88 3.36 1.57) = 9.788% kept HB2 ASN 28 - HN ALA 34 9.24 +/- 0.15 0.864% * 0.1103% (0.41 0.02 0.02) = 0.003% HB2 ASN 69 - HN ALA 34 12.22 +/- 1.10 0.207% * 0.1948% (0.72 0.02 0.02) = 0.001% HB2 ASN 28 - HN LEU 80 12.58 +/- 0.75 0.148% * 0.0988% (0.37 0.02 0.45) = 0.000% HB2 ASP- 86 - HN LEU 80 10.38 +/- 0.43 0.423% * 0.0325% (0.12 0.02 0.02) = 0.000% QE LYS+ 33 - HN LEU 80 17.60 +/- 1.64 0.021% * 0.1264% (0.47 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ALA 34 18.90 +/- 0.46 0.012% * 0.2240% (0.83 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 17.97 +/- 1.55 0.018% * 0.0746% (0.28 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 16.33 +/- 0.55 0.029% * 0.0363% (0.14 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 23.04 +/- 0.53 0.004% * 0.2629% (0.98 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 21.15 +/- 1.26 0.006% * 0.0668% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 26.65 +/- 0.78 0.002% * 0.1745% (0.65 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.04 A, kept. Peak 1306 (2.33, 8.08, 121.56 ppm): 14 chemical-shift based assignments, quality = 0.435, support = 5.31, residual support = 47.9: HB2 GLU- 79 - HN LEU 80 3.35 +/- 0.42 98.566% * 94.4719% (0.44 5.31 47.93) = 99.995% kept HG3 GLU- 36 - HN ALA 34 7.16 +/- 0.51 1.326% * 0.2784% (0.34 0.02 0.02) = 0.004% HG3 GLU- 25 - HN LEU 80 11.97 +/- 1.09 0.062% * 0.7165% (0.88 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ALA 34 14.55 +/- 0.30 0.017% * 0.8000% (0.98 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 16.56 +/- 1.05 0.008% * 0.6341% (0.78 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 80 16.65 +/- 1.41 0.010% * 0.2494% (0.30 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 19.39 +/- 0.76 0.003% * 0.3973% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 20.37 +/- 0.88 0.002% * 0.3005% (0.37 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 21.78 +/- 0.51 0.002% * 0.3355% (0.41 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 27.16 +/- 0.48 0.000% * 0.7080% (0.87 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 23.43 +/- 0.80 0.001% * 0.2744% (0.34 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 24.38 +/- 0.34 0.001% * 0.3063% (0.37 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 24.20 +/- 0.63 0.001% * 0.2494% (0.30 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 26.46 +/- 0.82 0.000% * 0.2784% (0.34 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.01 A, kept. Peak 1307 (2.14, 8.08, 121.56 ppm): 16 chemical-shift based assignments, quality = 0.775, support = 5.43, residual support = 47.9: HB3 GLU- 79 - HN LEU 80 2.11 +/- 0.47 97.540% * 97.2798% (0.78 5.43 47.93) = 99.996% kept QB GLU- 36 - HN ALA 34 5.70 +/- 0.24 0.639% * 0.3691% (0.80 0.02 0.02) = 0.002% QB GLN 32 - HN ALA 34 5.09 +/- 0.13 1.142% * 0.0807% (0.17 0.02 0.41) = 0.001% HB VAL 24 - HN LEU 80 6.40 +/- 1.19 0.516% * 0.0919% (0.20 0.02 9.57) = 0.000% HB3 GLU- 29 - HN ALA 34 8.11 +/- 0.32 0.066% * 0.2243% (0.49 0.02 0.02) = 0.000% HG3 GLU- 100 - HN ALA 34 9.36 +/- 1.07 0.041% * 0.2243% (0.49 0.02 0.02) = 0.000% HB2 GLN 90 - HN LEU 80 10.09 +/- 1.21 0.026% * 0.1274% (0.28 0.02 0.02) = 0.000% HG3 GLU- 29 - HN ALA 34 9.93 +/- 0.23 0.021% * 0.0807% (0.17 0.02 0.02) = 0.000% HB3 GLU- 29 - HN LEU 80 14.02 +/- 0.87 0.002% * 0.2009% (0.44 0.02 0.02) = 0.000% HG3 GLU- 29 - HN LEU 80 13.07 +/- 0.77 0.003% * 0.0723% (0.16 0.02 0.02) = 0.000% HB VAL 24 - HN ALA 34 15.06 +/- 0.24 0.002% * 0.1026% (0.22 0.02 0.02) = 0.000% HB3 GLU- 79 - HN ALA 34 18.36 +/- 0.65 0.000% * 0.3998% (0.87 0.02 0.02) = 0.000% QB GLU- 36 - HN LEU 80 20.88 +/- 0.55 0.000% * 0.3306% (0.72 0.02 0.02) = 0.000% QB GLN 32 - HN LEU 80 16.06 +/- 0.67 0.001% * 0.0723% (0.16 0.02 0.02) = 0.000% HG3 GLU- 100 - HN LEU 80 23.97 +/- 0.71 0.000% * 0.2009% (0.44 0.02 0.02) = 0.000% HB2 GLN 90 - HN ALA 34 23.44 +/- 0.87 0.000% * 0.1423% (0.31 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.682, support = 0.151, residual support = 0.151: QG1 VAL 75 - HN LEU 80 4.76 +/- 1.07 99.096% * 67.3089% (0.68 0.15 0.15) = 99.863% kept QG1 VAL 75 - HN ALA 34 12.96 +/- 0.48 0.789% * 9.9371% (0.76 0.02 0.02) = 0.117% QD1 LEU 115 - HN LEU 80 18.55 +/- 0.91 0.066% * 10.7509% (0.82 0.02 0.02) = 0.011% QD1 LEU 115 - HN ALA 34 19.70 +/- 0.58 0.048% * 12.0031% (0.92 0.02 0.02) = 0.009% Distance limit 4.59 A violated in 7 structures by 0.44 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 = 0.361, support = 6.59, residual support = 81.7: QD2 LEU 80 - HN LEU 80 2.75 +/- 0.92 64.959% * 63.2482% (0.40 6.39 81.74) = 82.441% kept QD1 LEU 80 - HN LEU 80 3.34 +/- 0.98 26.585% * 32.8441% (0.18 7.52 81.74) = 17.521% kept QG2 VAL 41 - HN ALA 34 4.78 +/- 0.38 5.955% * 0.1681% (0.34 0.02 9.28) = 0.020% QD1 LEU 73 - HN ALA 34 5.64 +/- 0.37 2.098% * 0.4116% (0.83 0.02 0.02) = 0.017% QD2 LEU 98 - HN ALA 34 8.06 +/- 0.70 0.219% * 0.0975% (0.20 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 80 9.99 +/- 0.35 0.048% * 0.3686% (0.75 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 34 10.40 +/- 0.30 0.047% * 0.1229% (0.25 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 14.11 +/- 1.08 0.008% * 0.4419% (0.89 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 13.78 +/- 0.62 0.009% * 0.4116% (0.83 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 34 12.57 +/- 0.41 0.015% * 0.2209% (0.45 0.02 0.02) = 0.000% QD1 LEU 80 - HN ALA 34 12.51 +/- 1.50 0.024% * 0.0975% (0.20 0.02 0.02) = 0.000% QG2 VAL 41 - HN LEU 80 12.55 +/- 0.41 0.013% * 0.1505% (0.30 0.02 0.02) = 0.000% QD2 LEU 98 - HN LEU 80 12.62 +/- 0.78 0.013% * 0.0873% (0.18 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 16.91 +/- 0.82 0.002% * 0.3686% (0.75 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 19.04 +/- 0.84 0.001% * 0.3958% (0.80 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 19.14 +/- 0.55 0.001% * 0.2399% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 19.86 +/- 0.69 0.001% * 0.2148% (0.44 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 19.93 +/- 0.36 0.001% * 0.1101% (0.22 0.02 0.02) = 0.000% Distance limit 4.00 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 = 0.504, support = 0.0192, residual support = 0.0192: HB3 LEU 104 - HN ALA 34 14.23 +/- 0.28 72.496% * 7.0378% (0.22 0.02 0.02) = 47.774% kept QD2 LEU 123 - HN ALA 34 19.92 +/- 0.80 9.930% * 31.5414% (1.00 0.02 0.02) = 29.328% kept HG3 LYS+ 121 - HN ALA 34 19.85 +/- 0.93 10.238% * 14.1725% (0.45 0.02 0.02) = 13.586% kept QD2 LEU 123 - HN LEU 80 26.11 +/- 0.74 1.927% * 28.2508% (0.89 0.02 0.02) = 5.098% kept HB3 LEU 104 - HN LEU 80 23.39 +/- 0.51 3.700% * 6.3036% (0.20 0.02 0.02) = 2.184% HG3 LYS+ 121 - HN LEU 80 26.77 +/- 1.36 1.709% * 12.6939% (0.40 0.02 0.02) = 2.031% Distance limit 4.44 A violated in 20 structures by 9.17 A, eliminated. Peak unassigned. Peak 1311 (1.87, 8.09, 121.65 ppm): 26 chemical-shift based assignments, quality = 0.74, support = 5.94, residual support = 47.6: QB LYS+ 33 - HN ALA 34 2.73 +/- 0.16 95.803% * 93.4107% (0.74 5.95 47.66) = 99.987% kept QB LYS+ 81 - HN LEU 80 5.27 +/- 0.37 2.114% * 0.4009% (0.94 0.02 30.56) = 0.009% HB3 GLN 30 - HN ALA 34 5.29 +/- 0.19 1.947% * 0.1366% (0.32 0.02 0.28) = 0.003% HB3 LYS+ 38 - HN ALA 34 9.07 +/- 0.20 0.075% * 0.2015% (0.47 0.02 0.02) = 0.000% HB3 GLN 90 - HN LEU 80 10.79 +/- 1.13 0.029% * 0.3938% (0.93 0.02 0.02) = 0.000% HB3 GLN 30 - HN LEU 80 13.14 +/- 0.66 0.008% * 0.1652% (0.39 0.02 0.02) = 0.000% HB ILE 103 - HN ALA 34 15.20 +/- 0.32 0.003% * 0.2660% (0.63 0.02 0.02) = 0.000% QB LYS+ 106 - HN LEU 80 16.51 +/- 0.65 0.002% * 0.4018% (0.95 0.02 0.02) = 0.000% QB LYS+ 106 - HN ALA 34 16.01 +/- 0.39 0.002% * 0.3322% (0.78 0.02 0.02) = 0.000% QB LYS+ 33 - HN LEU 80 16.68 +/- 0.62 0.002% * 0.3801% (0.89 0.02 0.02) = 0.000% HG3 PRO 68 - HN ALA 34 15.89 +/- 0.61 0.003% * 0.2539% (0.60 0.02 0.02) = 0.000% HB3 ASP- 105 - HN ALA 34 16.14 +/- 0.26 0.002% * 0.2882% (0.68 0.02 0.02) = 0.000% HB2 MET 92 - HN LEU 80 15.69 +/- 1.11 0.003% * 0.1117% (0.26 0.02 0.02) = 0.000% HB ILE 56 - HN LEU 80 18.95 +/- 1.03 0.001% * 0.3070% (0.72 0.02 0.02) = 0.000% QB LYS+ 81 - HN ALA 34 19.74 +/- 0.55 0.001% * 0.3315% (0.78 0.02 0.02) = 0.000% HB ILE 103 - HN LEU 80 20.14 +/- 0.58 0.001% * 0.3217% (0.76 0.02 0.02) = 0.000% HB3 ASP- 105 - HN LEU 80 21.52 +/- 0.68 0.000% * 0.3485% (0.82 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN LEU 80 21.58 +/- 1.13 0.000% * 0.3356% (0.79 0.02 0.02) = 0.000% HB3 GLN 90 - HN ALA 34 23.45 +/- 0.91 0.000% * 0.3256% (0.77 0.02 0.02) = 0.000% HB ILE 56 - HN ALA 34 24.28 +/- 0.40 0.000% * 0.2539% (0.60 0.02 0.02) = 0.000% HB3 LYS+ 38 - HN LEU 80 26.14 +/- 0.51 0.000% * 0.2437% (0.57 0.02 0.02) = 0.000% HG3 PRO 68 - HN LEU 80 27.75 +/- 0.62 0.000% * 0.3070% (0.72 0.02 0.02) = 0.000% HG2 ARG+ 54 - HN ALA 34 30.11 +/- 0.42 0.000% * 0.2775% (0.65 0.02 0.02) = 0.000% HB2 MET 92 - HN ALA 34 25.26 +/- 0.51 0.000% * 0.0924% (0.22 0.02 0.02) = 0.000% HB3 PRO 58 - HN LEU 80 23.75 +/- 0.78 0.000% * 0.0620% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HN ALA 34 23.91 +/- 0.33 0.000% * 0.0513% (0.12 0.02 0.02) = 0.000% Distance limit 3.47 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 2.02 +/- 0.09 99.572% * 91.9104% (0.24 3.83 26.10) = 99.994% kept QG2 THR 23 - HN LEU 80 5.69 +/- 1.10 0.351% * 1.2153% (0.61 0.02 7.45) = 0.005% QG2 THR 77 - HN LEU 80 7.63 +/- 0.78 0.048% * 1.5043% (0.76 0.02 0.02) = 0.001% HG2 LYS+ 38 - HN ALA 34 8.17 +/- 0.23 0.024% * 0.2397% (0.12 0.02 0.02) = 0.000% QB ALA 88 - HN LEU 80 12.48 +/- 0.41 0.002% * 0.7723% (0.39 0.02 0.02) = 0.000% QG2 THR 23 - HN ALA 34 13.52 +/- 1.02 0.001% * 1.0048% (0.51 0.02 0.02) = 0.000% QB ALA 34 - HN LEU 80 15.15 +/- 0.45 0.001% * 0.5798% (0.29 0.02 0.02) = 0.000% QG2 THR 77 - HN ALA 34 17.63 +/- 0.39 0.000% * 1.2438% (0.63 0.02 0.02) = 0.000% QG2 ILE 56 - HN LEU 80 14.20 +/- 0.78 0.001% * 0.3290% (0.17 0.02 0.02) = 0.000% QB ALA 88 - HN ALA 34 17.49 +/- 0.43 0.000% * 0.6386% (0.32 0.02 0.02) = 0.000% QG2 ILE 56 - HN ALA 34 18.42 +/- 0.38 0.000% * 0.2720% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN LEU 80 25.48 +/- 0.66 0.000% * 0.2899% (0.15 0.02 0.02) = 0.000% Distance limit 3.03 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 = 0.58, support = 6.37, residual support = 81.7: HG LEU 80 - HN LEU 80 4.08 +/- 0.82 37.267% * 71.7258% (0.76 6.42 81.74) = 64.092% kept O HB2 LEU 80 - HN LEU 80 3.57 +/- 0.18 61.462% * 24.3625% (0.26 6.28 81.74) = 35.903% kept HG LEU 73 - HN ALA 34 7.55 +/- 0.36 0.715% * 0.1928% (0.65 0.02 0.02) = 0.003% HG12 ILE 19 - HN ALA 34 9.60 +/- 0.65 0.171% * 0.1585% (0.54 0.02 0.02) = 0.001% HG LEU 40 - HN ALA 34 10.12 +/- 0.77 0.131% * 0.0787% (0.27 0.02 0.02) = 0.000% HB3 LEU 67 - HN ALA 34 12.84 +/- 0.54 0.028% * 0.2303% (0.78 0.02 0.02) = 0.000% HG LEU 73 - HN LEU 80 13.33 +/- 0.45 0.021% * 0.2332% (0.79 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 80 10.50 +/- 0.48 0.092% * 0.0431% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN ALA 34 13.58 +/- 1.26 0.024% * 0.1676% (0.57 0.02 0.02) = 0.000% HG LEU 80 - HN ALA 34 14.94 +/- 0.78 0.013% * 0.1848% (0.63 0.02 0.02) = 0.000% QB ALA 110 - HN LEU 80 15.93 +/- 0.94 0.008% * 0.2133% (0.72 0.02 0.02) = 0.000% HG12 ILE 19 - HN LEU 80 15.74 +/- 0.33 0.008% * 0.1918% (0.65 0.02 0.02) = 0.000% QB ALA 61 - HN LEU 80 16.77 +/- 0.58 0.005% * 0.2641% (0.89 0.02 0.02) = 0.000% QB ALA 61 - HN ALA 34 16.67 +/- 0.38 0.006% * 0.2183% (0.74 0.02 0.02) = 0.000% HG LEU 67 - HN ALA 34 14.48 +/- 1.11 0.016% * 0.0576% (0.20 0.02 0.02) = 0.000% QG LYS+ 66 - HN ALA 34 17.87 +/- 0.73 0.004% * 0.2227% (0.75 0.02 0.02) = 0.000% HB2 LEU 80 - HN ALA 34 16.08 +/- 0.77 0.007% * 0.0642% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN ALA 34 14.76 +/- 0.51 0.012% * 0.0356% (0.12 0.02 0.02) = 0.000% HB3 LEU 67 - HN LEU 80 23.01 +/- 0.77 0.001% * 0.2785% (0.94 0.02 0.02) = 0.000% QB ALA 110 - HN ALA 34 21.27 +/- 0.55 0.001% * 0.1764% (0.60 0.02 0.02) = 0.000% QG LYS+ 66 - HN LEU 80 23.56 +/- 0.81 0.001% * 0.2694% (0.91 0.02 0.02) = 0.000% HG LEU 40 - HN LEU 80 20.86 +/- 1.30 0.002% * 0.0952% (0.32 0.02 0.02) = 0.000% HG2 LYS+ 102 - HN LEU 80 23.62 +/- 0.82 0.001% * 0.2027% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - HN LEU 80 21.55 +/- 1.09 0.001% * 0.0952% (0.32 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN ALA 34 19.58 +/- 1.21 0.002% * 0.0404% (0.14 0.02 0.02) = 0.000% HB3 LEU 115 - HN ALA 34 22.06 +/- 0.74 0.001% * 0.0787% (0.27 0.02 0.02) = 0.000% HG LEU 67 - HN LEU 80 24.00 +/- 0.93 0.001% * 0.0696% (0.24 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 80 26.62 +/- 0.91 0.000% * 0.0489% (0.17 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.01 A, kept. Peak 1314 (0.76, 8.09, 121.65 ppm): 18 chemical-shift based assignments, quality = 0.747, support = 0.768, residual support = 8.8: QG1 VAL 41 - HN ALA 34 4.47 +/- 0.15 71.359% * 48.4290% (0.78 0.75 9.28) = 88.625% kept HG LEU 31 - HN ALA 34 6.27 +/- 0.52 10.999% * 39.1444% (0.51 0.94 5.16) = 11.041% kept QD2 LEU 73 - HN ALA 34 6.36 +/- 0.56 9.775% * 0.6300% (0.38 0.02 0.02) = 0.158% QG2 THR 46 - HN LEU 80 8.05 +/- 0.77 2.704% * 0.9495% (0.57 0.02 0.02) = 0.066% QG1 VAL 43 - HN ALA 34 8.18 +/- 0.25 1.919% * 1.1948% (0.72 0.02 0.02) = 0.059% QG1 VAL 43 - HN LEU 80 10.53 +/- 0.52 0.436% * 1.4451% (0.87 0.02 0.02) = 0.016% QD1 ILE 19 - HN ALA 34 8.49 +/- 0.57 1.630% * 0.3599% (0.22 0.02 0.02) = 0.015% QD2 LEU 73 - HN LEU 80 11.55 +/- 0.45 0.247% * 0.7620% (0.46 0.02 0.02) = 0.005% QG2 VAL 18 - HN ALA 34 12.54 +/- 0.39 0.146% * 0.9399% (0.57 0.02 0.02) = 0.004% HG LEU 31 - HN LEU 80 13.03 +/- 1.12 0.132% * 1.0127% (0.61 0.02 0.02) = 0.003% QG2 VAL 18 - HN LEU 80 13.89 +/- 0.65 0.081% * 1.1367% (0.69 0.02 0.02) = 0.002% QG1 VAL 41 - HN LEU 80 14.95 +/- 0.48 0.052% * 1.5620% (0.94 0.02 0.02) = 0.002% QD2 LEU 104 - HN ALA 34 10.90 +/- 0.55 0.350% * 0.2267% (0.14 0.02 0.02) = 0.002% QD1 ILE 19 - HN LEU 80 13.31 +/- 0.62 0.106% * 0.4352% (0.26 0.02 0.02) = 0.001% QG2 THR 46 - HN ALA 34 16.59 +/- 0.58 0.027% * 0.7850% (0.47 0.02 0.02) = 0.001% QD1 ILE 56 - HN LEU 80 17.77 +/- 0.79 0.018% * 0.3903% (0.24 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 80 19.58 +/- 0.78 0.010% * 0.2742% (0.17 0.02 0.02) = 0.000% QD1 ILE 56 - HN ALA 34 20.45 +/- 0.28 0.008% * 0.3227% (0.20 0.02 0.02) = 0.000% Distance limit 4.46 A violated in 0 structures by 0.00 A, kept. Peak 1315 (0.59, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.848, support = 6.39, residual support = 81.7: QD2 LEU 80 - HN LEU 80 2.75 +/- 0.92 93.525% * 97.1076% (0.85 6.39 81.74) = 99.985% kept QD1 LEU 73 - HN ALA 34 5.64 +/- 0.37 3.895% * 0.2745% (0.77 0.02 0.02) = 0.012% QG1 VAL 83 - HN LEU 80 5.76 +/- 0.54 2.274% * 0.0845% (0.24 0.02 0.02) = 0.002% QD1 LEU 73 - HN LEU 80 9.99 +/- 0.35 0.093% * 0.3320% (0.93 0.02 0.02) = 0.000% QD1 LEU 104 - HN ALA 34 10.40 +/- 0.30 0.094% * 0.1924% (0.54 0.02 0.02) = 0.000% QD2 LEU 80 - HN ALA 34 12.57 +/- 0.41 0.031% * 0.2512% (0.70 0.02 0.02) = 0.000% QD1 LEU 63 - HN ALA 34 13.78 +/- 0.62 0.016% * 0.2745% (0.77 0.02 0.02) = 0.000% QG1 VAL 83 - HN ALA 34 11.87 +/- 0.67 0.042% * 0.0698% (0.20 0.02 0.02) = 0.000% QD2 LEU 63 - HN ALA 34 14.11 +/- 1.08 0.016% * 0.1256% (0.35 0.02 0.02) = 0.000% QD1 LEU 63 - HN LEU 80 16.91 +/- 0.82 0.005% * 0.3320% (0.93 0.02 0.02) = 0.000% QD2 LEU 115 - HN ALA 34 19.14 +/- 0.55 0.002% * 0.2585% (0.72 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 80 19.86 +/- 0.69 0.002% * 0.3127% (0.87 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 80 19.93 +/- 0.36 0.002% * 0.2327% (0.65 0.02 0.02) = 0.000% QD2 LEU 63 - HN LEU 80 19.04 +/- 0.84 0.002% * 0.1519% (0.42 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 1316 (0.46, 8.09, 121.65 ppm): 4 chemical-shift based assignments, quality = 0.46, support = 0.151, residual support = 0.151: QG1 VAL 75 - HN LEU 80 4.76 +/- 1.07 99.096% * 79.2075% (0.46 0.15 0.15) = 99.904% kept QG1 VAL 75 - HN ALA 34 12.96 +/- 0.48 0.789% * 8.6599% (0.38 0.02 0.02) = 0.087% QD1 LEU 115 - HN LEU 80 18.55 +/- 0.91 0.066% * 6.6414% (0.29 0.02 0.02) = 0.006% QD1 LEU 115 - HN ALA 34 19.70 +/- 0.58 0.048% * 5.4912% (0.24 0.02 0.02) = 0.003% Distance limit 4.40 A violated in 10 structures by 0.55 A, eliminated. Peak unassigned. Peak 1317 (4.12, 8.09, 121.65 ppm): 20 chemical-shift based assignments, quality = 0.617, support = 3.58, residual support = 25.7: O HA ALA 34 - HN ALA 34 2.77 +/- 0.02 96.886% * 59.7554% (0.63 3.63 26.10) = 98.582% kept HA LYS+ 81 - HN LEU 80 5.21 +/- 0.27 2.356% * 35.2854% (0.29 4.60 30.56) = 1.416% HA ASN 28 - HN ALA 34 7.43 +/- 0.13 0.264% * 0.3888% (0.74 0.02 0.02) = 0.002% HA GLU- 36 - HN ALA 34 7.12 +/- 0.05 0.340% * 0.0915% (0.17 0.02 0.02) = 0.001% HA1 GLY 101 - HN ALA 34 9.76 +/- 1.47 0.072% * 0.2493% (0.47 0.02 0.02) = 0.000% HA ASN 28 - HN LEU 80 12.32 +/- 0.62 0.013% * 0.4702% (0.89 0.02 0.45) = 0.000% HA THR 26 - HN ALA 34 10.15 +/- 0.19 0.041% * 0.0720% (0.14 0.02 0.02) = 0.000% HA THR 26 - HN LEU 80 11.18 +/- 0.76 0.024% * 0.0871% (0.17 0.02 0.02) = 0.000% HA ALA 34 - HN LEU 80 20.21 +/- 0.53 0.001% * 0.3980% (0.76 0.02 0.02) = 0.000% HA1 GLY 101 - HN LEU 80 20.14 +/- 2.22 0.001% * 0.3015% (0.57 0.02 0.02) = 0.000% HA ARG+ 54 - HN LEU 80 21.46 +/- 1.11 0.000% * 0.4152% (0.79 0.02 0.02) = 0.000% HA LEU 115 - HN ALA 34 21.56 +/- 0.32 0.000% * 0.3794% (0.72 0.02 0.02) = 0.000% HA LEU 115 - HN LEU 80 22.37 +/- 0.77 0.000% * 0.4589% (0.87 0.02 0.02) = 0.000% HA ALA 124 - HN ALA 34 22.93 +/- 1.30 0.000% * 0.2984% (0.57 0.02 0.02) = 0.000% HA LYS+ 81 - HN ALA 34 20.11 +/- 0.57 0.001% * 0.1269% (0.24 0.02 0.02) = 0.000% HA GLU- 114 - HN LEU 80 25.54 +/- 0.90 0.000% * 0.2229% (0.42 0.02 0.02) = 0.000% HA GLU- 114 - HN ALA 34 24.89 +/- 0.41 0.000% * 0.1843% (0.35 0.02 0.02) = 0.000% HA ARG+ 54 - HN ALA 34 28.57 +/- 0.45 0.000% * 0.3433% (0.65 0.02 0.02) = 0.000% HA GLU- 36 - HN LEU 80 24.39 +/- 0.63 0.000% * 0.1107% (0.21 0.02 0.02) = 0.000% HA ALA 124 - HN LEU 80 33.48 +/- 0.89 0.000% * 0.3610% (0.69 0.02 0.02) = 0.000% Distance limit 3.71 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 = 1.79, residual support = 5.15: HA LEU 31 - HN ALA 34 3.25 +/- 0.12 96.613% * 97.5074% (0.60 1.80 5.16) = 99.977% kept HA THR 77 - HN LEU 80 6.48 +/- 0.89 3.378% * 0.6452% (0.36 0.02 0.02) = 0.023% HA LEU 31 - HN LEU 80 15.67 +/- 0.59 0.008% * 1.3139% (0.72 0.02 0.02) = 0.000% HA THR 77 - HN ALA 34 20.30 +/- 0.44 0.002% * 0.5335% (0.29 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.626, support = 4.48, residual support = 35.2: QE LYS+ 33 - HN ALA 34 4.65 +/- 0.34 58.543% * 40.4320% (0.60 5.14 47.66) = 73.180% kept HB2 ASP- 76 - HN LEU 80 5.19 +/- 0.64 31.916% * 17.1326% (0.57 2.27 0.92) = 16.905% kept HB2 ASP- 78 - HN LEU 80 6.39 +/- 0.37 7.806% * 41.0542% (0.93 3.36 1.57) = 9.908% kept HB2 ASN 28 - HN ALA 34 9.24 +/- 0.15 0.864% * 0.1332% (0.51 0.02 0.02) = 0.004% HB2 ASP- 86 - HN LEU 80 10.38 +/- 0.43 0.423% * 0.0693% (0.26 0.02 0.02) = 0.001% HB2 ASN 28 - HN LEU 80 12.58 +/- 0.75 0.148% * 0.1611% (0.61 0.02 0.45) = 0.001% HB2 ASN 69 - HN ALA 34 12.22 +/- 1.10 0.207% * 0.1003% (0.38 0.02 0.02) = 0.001% QE LYS+ 33 - HN LEU 80 17.60 +/- 1.64 0.021% * 0.1904% (0.72 0.02 0.02) = 0.000% QE LYS+ 65 - HN ALA 34 17.97 +/- 1.55 0.018% * 0.1003% (0.38 0.02 0.02) = 0.000% HB2 ASP- 86 - HN ALA 34 16.33 +/- 0.55 0.029% * 0.0573% (0.22 0.02 0.02) = 0.000% HB2 ASP- 76 - HN ALA 34 18.90 +/- 0.46 0.012% * 0.1249% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HN LEU 80 21.15 +/- 1.26 0.006% * 0.1213% (0.46 0.02 0.02) = 0.000% HB2 ASP- 78 - HN ALA 34 23.04 +/- 0.53 0.004% * 0.2019% (0.77 0.02 0.02) = 0.000% HB2 ASN 69 - HN LEU 80 26.65 +/- 0.78 0.002% * 0.1213% (0.46 0.02 0.02) = 0.000% Distance limit 4.29 A violated in 0 structures by 0.03 A, kept. Peak 1320 (2.33, 8.09, 121.65 ppm): 14 chemical-shift based assignments, quality = 0.46, support = 5.31, residual support = 47.9: HB2 GLU- 79 - HN LEU 80 3.35 +/- 0.42 98.566% * 95.2388% (0.46 5.31 47.93) = 99.996% kept HG3 GLU- 36 - HN ALA 34 7.16 +/- 0.51 1.326% * 0.2078% (0.27 0.02 0.02) = 0.003% HG3 GLU- 25 - HN LEU 80 11.97 +/- 1.09 0.062% * 0.7224% (0.93 0.02 0.02) = 0.000% HG3 GLU- 25 - HN ALA 34 14.55 +/- 0.30 0.017% * 0.5973% (0.77 0.02 0.02) = 0.000% HG2 PRO 52 - HN LEU 80 16.56 +/- 1.05 0.008% * 0.6393% (0.82 0.02 0.02) = 0.000% HG2 MET 92 - HN LEU 80 16.65 +/- 1.41 0.010% * 0.2514% (0.32 0.02 0.02) = 0.000% HB2 GLU- 79 - HN ALA 34 19.39 +/- 0.76 0.003% * 0.2966% (0.38 0.02 0.02) = 0.000% QG GLU- 114 - HN LEU 80 20.37 +/- 0.88 0.002% * 0.3030% (0.39 0.02 0.02) = 0.000% QG GLU- 114 - HN ALA 34 21.78 +/- 0.51 0.002% * 0.2505% (0.32 0.02 0.02) = 0.000% HB2 PRO 58 - HN LEU 80 23.43 +/- 0.80 0.001% * 0.2766% (0.36 0.02 0.02) = 0.000% HG2 PRO 52 - HN ALA 34 27.16 +/- 0.48 0.000% * 0.5285% (0.68 0.02 0.02) = 0.000% HG3 GLU- 36 - HN LEU 80 24.20 +/- 0.63 0.001% * 0.2514% (0.32 0.02 0.02) = 0.000% HB2 PRO 58 - HN ALA 34 24.38 +/- 0.34 0.001% * 0.2287% (0.29 0.02 0.02) = 0.000% HG2 MET 92 - HN ALA 34 26.46 +/- 0.82 0.000% * 0.2078% (0.27 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.05 A, kept. Peak 1321 (4.01, 8.09, 121.65 ppm): 22 chemical-shift based assignments, quality = 0.761, support = 6.78, residual support = 45.9: O HA LYS+ 33 - HN ALA 34 3.63 +/- 0.01 76.710% * 80.0514% (0.78 6.85 47.66) = 96.337% kept HA GLN 32 - HN ALA 34 4.82 +/- 0.08 13.994% * 16.6136% (0.22 5.11 0.41) = 3.647% kept HB2 SER 82 - HN LEU 80 7.37 +/- 0.64 1.285% * 0.2537% (0.85 0.02 0.31) = 0.005% HB2 SER 37 - HN ALA 34 5.79 +/- 0.68 6.259% * 0.0521% (0.17 0.02 0.32) = 0.005% HA GLU- 29 - HN ALA 34 7.38 +/- 0.20 1.100% * 0.2257% (0.75 0.02 0.02) = 0.004% HA VAL 70 - HN ALA 34 8.79 +/- 0.33 0.392% * 0.2029% (0.68 0.02 0.02) = 0.001% HA SER 48 - HN LEU 80 11.26 +/- 1.07 0.116% * 0.1488% (0.50 0.02 0.02) = 0.000% HA VAL 18 - HN ALA 34 12.32 +/- 0.72 0.054% * 0.2212% (0.74 0.02 0.02) = 0.000% HA GLU- 29 - HN LEU 80 14.71 +/- 0.63 0.018% * 0.2730% (0.91 0.02 0.02) = 0.000% HA ALA 88 - HN LEU 80 13.23 +/- 0.35 0.033% * 0.0873% (0.29 0.02 0.02) = 0.000% HA VAL 18 - HN LEU 80 16.18 +/- 0.45 0.010% * 0.2676% (0.89 0.02 0.02) = 0.000% HB2 SER 82 - HN ALA 34 19.23 +/- 1.07 0.004% * 0.2097% (0.70 0.02 0.02) = 0.000% HA LYS+ 33 - HN LEU 80 20.35 +/- 0.59 0.003% * 0.2829% (0.95 0.02 0.02) = 0.000% HD2 PRO 52 - HN LEU 80 16.22 +/- 0.96 0.011% * 0.0436% (0.15 0.02 0.02) = 0.000% HA VAL 70 - HN LEU 80 21.99 +/- 0.47 0.002% * 0.2454% (0.82 0.02 0.02) = 0.000% HA GLN 32 - HN LEU 80 18.54 +/- 0.57 0.004% * 0.0786% (0.26 0.02 0.02) = 0.000% HA GLN 116 - HN ALA 34 24.44 +/- 0.34 0.001% * 0.2029% (0.68 0.02 0.02) = 0.000% HA ALA 88 - HN ALA 34 21.37 +/- 0.41 0.002% * 0.0722% (0.24 0.02 0.02) = 0.000% HA GLN 116 - HN LEU 80 26.39 +/- 0.76 0.001% * 0.2454% (0.82 0.02 0.02) = 0.000% HA SER 48 - HN ALA 34 24.91 +/- 0.58 0.001% * 0.1230% (0.41 0.02 0.02) = 0.000% HB2 SER 37 - HN LEU 80 23.46 +/- 0.83 0.001% * 0.0630% (0.21 0.02 0.02) = 0.000% HD2 PRO 52 - HN ALA 34 27.06 +/- 0.64 0.000% * 0.0361% (0.12 0.02 0.02) = 0.000% Distance limit 4.33 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 = 0.316, support = 0.0195, residual support = 0.172: HN GLN 30 - HN ALA 34 6.09 +/- 0.18 79.483% * 5.3388% (0.17 0.02 0.28) = 58.933% kept HN GLU- 29 - HN ALA 34 8.35 +/- 0.13 11.990% * 18.4898% (0.61 0.02 0.02) = 30.788% kept HN ASP- 86 - HN LEU 80 9.56 +/- 0.29 5.513% * 6.0789% (0.20 0.02 0.02) = 4.654% kept HN GLU- 29 - HN LEU 80 12.04 +/- 0.64 1.413% * 16.5608% (0.54 0.02 0.02) = 3.249% kept HN VAL 18 - HN ALA 34 14.75 +/- 0.62 0.421% * 22.1363% (0.72 0.02 0.02) = 1.295% HN GLN 30 - HN LEU 80 12.90 +/- 0.63 0.939% * 4.7818% (0.16 0.02 0.02) = 0.624% HN VAL 18 - HN LEU 80 17.93 +/- 0.43 0.126% * 19.8269% (0.65 0.02 0.02) = 0.348% T HN ASP- 86 - HN ALA 34 18.21 +/- 0.53 0.115% * 6.7869% (0.22 0.02 0.02) = 0.108% Distance limit 3.77 A violated in 20 structures by 2.11 A, eliminated. Peak unassigned. Peak 1323 (8.28, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.221, support = 0.0194, residual support = 0.16: HN GLN 30 - HN ALA 34 6.09 +/- 0.18 79.483% * 3.7410% (0.11 0.02 0.28) = 54.423% kept HN GLU- 29 - HN ALA 34 8.35 +/- 0.13 11.990% * 14.5433% (0.41 0.02 0.02) = 31.915% kept HN ASP- 86 - HN LEU 80 9.56 +/- 0.29 5.513% * 5.8551% (0.17 0.02 0.02) = 5.908% kept HN GLU- 29 - HN LEU 80 12.04 +/- 0.64 1.413% * 17.5897% (0.50 0.02 0.02) = 4.548% kept HN VAL 18 - HN ALA 34 14.75 +/- 0.62 0.421% * 22.1344% (0.63 0.02 0.02) = 1.707% HN GLN 30 - HN LEU 80 12.90 +/- 0.63 0.939% * 4.5246% (0.13 0.02 0.02) = 0.778% HN VAL 18 - HN LEU 80 17.93 +/- 0.43 0.126% * 26.7708% (0.76 0.02 0.02) = 0.620% T HN ASP- 86 - HN ALA 34 18.21 +/- 0.53 0.115% * 4.8411% (0.14 0.02 0.02) = 0.102% Distance limit 3.75 A violated in 20 structures by 2.13 A, eliminated. Peak unassigned. Peak 1325 (8.38, 8.09, 121.65 ppm): 8 chemical-shift based assignments, quality = 0.537, support = 3.92, residual support = 18.3: T HN ASN 35 - HN ALA 34 2.67 +/- 0.04 99.991% * 96.8341% (0.54 3.92 18.29) = 100.000% kept HN ALA 12 - HN ALA 34 17.89 +/- 1.96 0.002% * 0.7180% (0.78 0.02 0.02) = 0.000% HN PHE 97 - HN ALA 34 13.97 +/- 0.17 0.005% * 0.2221% (0.24 0.02 0.02) = 0.000% T HN ASN 35 - HN LEU 80 19.52 +/- 0.63 0.001% * 0.5979% (0.65 0.02 0.02) = 0.000% HN PHE 97 - HN LEU 80 17.78 +/- 0.54 0.001% * 0.2686% (0.29 0.02 0.02) = 0.000% HN ALA 12 - HN LEU 80 27.69 +/- 2.34 0.000% * 0.8684% (0.94 0.02 0.02) = 0.000% HN LEU 115 - HN LEU 80 23.42 +/- 0.93 0.000% * 0.2686% (0.29 0.02 0.02) = 0.000% HN LEU 115 - HN ALA 34 24.07 +/- 0.36 0.000% * 0.2221% (0.24 0.02 0.02) = 0.000% Distance limit 3.53 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 = 4.72, residual support = 30.6: HN LYS+ 81 - HN LEU 80 3.25 +/- 0.36 99.385% * 98.5289% (0.94 4.72 30.56) = 100.000% kept HE3 TRP 27 - HN ALA 34 8.49 +/- 0.27 0.391% * 0.0538% (0.12 0.02 0.02) = 0.000% HE3 TRP 27 - HN LEU 80 9.96 +/- 0.58 0.176% * 0.0650% (0.15 0.02 3.83) = 0.000% QD PHE 60 - HN LEU 80 14.30 +/- 0.52 0.019% * 0.3780% (0.85 0.02 0.02) = 0.000% QD PHE 60 - HN ALA 34 13.80 +/- 0.35 0.021% * 0.3125% (0.70 0.02 0.02) = 0.000% HN LYS+ 66 - HN ALA 34 17.30 +/- 0.39 0.005% * 0.1433% (0.32 0.02 0.02) = 0.000% HN LYS+ 81 - HN ALA 34 19.97 +/- 0.64 0.002% * 0.3454% (0.78 0.02 0.02) = 0.000% HN LYS+ 66 - HN LEU 80 23.95 +/- 0.67 0.001% * 0.1733% (0.39 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 1327 (1.34, 8.16, 121.97 ppm): 13 chemical-shift based assignments, quality = 0.654, support = 1.73, residual support = 4.34: HG2 LYS+ 111 - HN GLU- 114 4.61 +/- 1.00 71.028% * 66.0132% (0.73 1.58 4.88) = 87.333% kept HB2 LYS+ 112 - HN GLU- 114 5.67 +/- 0.20 27.559% * 24.6346% (0.15 2.78 0.58) = 12.646% kept HB3 PRO 93 - HN GLU- 114 10.71 +/- 0.47 0.599% * 0.8777% (0.76 0.02 0.02) = 0.010% HB3 ASP- 44 - HN GLU- 114 13.44 +/- 0.59 0.166% * 1.1485% (1.00 0.02 0.02) = 0.004% HB2 LEU 63 - HN GLU- 114 13.43 +/- 0.58 0.160% * 1.1258% (0.98 0.02 0.02) = 0.003% HG3 LYS+ 106 - HN GLU- 114 12.15 +/- 0.69 0.327% * 0.2557% (0.22 0.02 0.02) = 0.002% QB ALA 124 - HN GLU- 114 16.47 +/- 0.74 0.050% * 1.1084% (0.97 0.02 0.02) = 0.001% QB ALA 84 - HN GLU- 114 16.22 +/- 0.40 0.051% * 0.9196% (0.80 0.02 0.02) = 0.001% HG LEU 98 - HN GLU- 114 17.08 +/- 0.97 0.041% * 1.0300% (0.90 0.02 0.02) = 0.001% HB3 LEU 80 - HN GLU- 114 23.27 +/- 1.12 0.006% * 1.0602% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HN GLU- 114 21.82 +/- 0.41 0.009% * 0.5149% (0.45 0.02 0.02) = 0.000% HB2 LEU 31 - HN GLU- 114 25.89 +/- 0.46 0.003% * 0.9196% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 38 - HN GLU- 114 28.28 +/- 0.51 0.002% * 0.3918% (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 : 734 with multiple volume contributions : 229 eliminated by violation filter : 54 Peaks: selected : 1094 without assignment : 65 with assignment : 1029 with unique assignment : 818 with multiple assignment : 211 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 : 900 Atoms with eliminated volume contribution > 2.5: HN ALA 34 2.7 HN ALA 57 3.9 HN ASP- 62 2.7 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 = 0.57, support = 3.26, residual support = 46.5: O T HB2 GLU- 14 - HA GLU- 14 2.66 +/- 0.18 89.144% * 21.9790% (0.39 2.96 47.07) = 70.592% kept * O T HG2 MET 11 - HA MET 11 3.89 +/- 0.32 10.750% * 75.9285% (1.00 4.00 45.17) = 29.407% kept T HB2 GLU- 14 - HA MET 11 10.57 +/- 1.45 0.045% * 0.3788% (1.00 0.02 0.02) = 0.001% T HG2 MET 11 - HA GLU- 14 10.61 +/- 1.12 0.039% * 0.1490% (0.39 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 14 12.10 +/- 2.71 0.019% * 0.0414% (0.11 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 17.26 +/- 3.86 0.003% * 0.1056% (0.28 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 22.49 +/- 0.82 0.000% * 0.1460% (0.38 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 31.10 +/- 1.90 0.000% * 0.3721% (0.98 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 26.44 +/- 0.96 0.000% * 0.1460% (0.38 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 23.01 +/- 1.00 0.000% * 0.0612% (0.16 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 35.19 +/- 1.99 0.000% * 0.3721% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 31.78 +/- 1.93 0.000% * 0.1561% (0.41 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 28.06 +/- 1.19 0.000% * 0.0261% (0.07 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 36.90 +/- 2.18 0.000% * 0.0665% (0.18 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 14 30.21 +/- 0.78 0.000% * 0.0202% (0.05 0.02 0.02) = 0.000% HB VAL 108 - HA MET 11 38.26 +/- 1.61 0.000% * 0.0514% (0.14 0.02 0.02) = 0.000% Distance limit 3.67 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 = 0.783, support = 3.64, residual support = 45.8: * O T HG3 MET 11 - HA MET 11 3.27 +/- 0.66 34.279% * 77.2598% (1.00 4.00 45.17) = 65.565% kept O T HB3 GLU- 14 - HA GLU- 14 2.81 +/- 0.24 65.600% * 21.2028% (0.37 2.96 47.07) = 34.434% kept T HB3 GLU- 14 - HA MET 11 9.86 +/- 1.31 0.082% * 0.3654% (0.95 0.02 0.02) = 0.001% T HG3 MET 11 - HA GLU- 14 10.74 +/- 0.79 0.029% * 0.1516% (0.39 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 14 13.83 +/- 1.45 0.007% * 0.0265% (0.07 0.02 0.02) = 0.000% HB2 LEU 40 - HA GLU- 14 17.35 +/- 1.48 0.001% * 0.0468% (0.12 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 11 19.65 +/- 2.01 0.001% * 0.0677% (0.18 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 22.90 +/- 2.57 0.000% * 0.1192% (0.31 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 22.34 +/- 1.04 0.000% * 0.1041% (0.27 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 20.83 +/- 0.80 0.000% * 0.0680% (0.18 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 29.85 +/- 1.62 0.000% * 0.2654% (0.69 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 29.31 +/- 1.94 0.000% * 0.1732% (0.45 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 28.96 +/- 0.99 0.000% * 0.0421% (0.11 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 37.42 +/- 1.91 0.000% * 0.1074% (0.28 0.02 0.02) = 0.000% Distance limit 4.63 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 = 0.586, support = 3.45, residual support = 43.7: * O T HA MET 11 - HG2 MET 11 3.89 +/- 0.32 10.308% * 64.8561% (1.00 4.00 45.17) = 47.888% kept O T HA GLU- 14 - HB2 GLU- 14 2.66 +/- 0.18 84.816% * 7.3815% (0.15 2.96 47.07) = 44.846% kept HA ALA 12 - HG2 MET 11 4.86 +/- 0.91 4.132% * 24.5441% (0.53 2.88 12.53) = 7.264% kept HA ALA 12 - HB2 GLU- 14 7.38 +/- 1.09 0.318% * 0.0639% (0.20 0.02 0.02) = 0.001% T HA MET 11 - HB2 GLU- 14 10.57 +/- 1.45 0.042% * 0.1214% (0.37 0.02 0.02) = 0.000% T HA GLU- 14 - HG2 MET 11 10.61 +/- 1.12 0.036% * 0.1333% (0.41 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 ARG+ 54 7.00 +/- 0.34 0.301% * 0.0118% (0.04 0.02 0.02) = 0.000% HA ALA 57 - HB2 ARG+ 54 9.74 +/- 0.10 0.037% * 0.0048% (0.01 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 14 15.97 +/- 1.83 0.003% * 0.0591% (0.18 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 18.52 +/- 1.43 0.001% * 0.1212% (0.37 0.02 0.02) = 0.000% HA THR 39 - HG2 MET 11 21.79 +/- 2.41 0.000% * 0.1578% (0.49 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 16.08 +/- 0.30 0.002% * 0.0313% (0.10 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 16.51 +/- 0.52 0.002% * 0.0307% (0.09 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 23.30 +/- 1.31 0.000% * 0.1121% (0.35 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 28.43 +/- 2.04 0.000% * 0.3236% (1.00 0.02 0.02) = 0.000% HA GLU- 79 - HB2 GLU- 14 22.32 +/- 1.75 0.000% * 0.0688% (0.21 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 24.98 +/- 1.51 0.000% * 0.1190% (0.37 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 14 19.26 +/- 1.69 0.001% * 0.0187% (0.06 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 31.48 +/- 2.09 0.000% * 0.2993% (0.92 0.02 0.02) = 0.000% HA GLU- 79 - HG2 MET 11 31.53 +/- 3.60 0.000% * 0.1836% (0.57 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 27.94 +/- 1.40 0.000% * 0.1190% (0.37 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 34.89 +/- 2.85 0.000% * 0.3179% (0.98 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 23.81 +/- 0.61 0.000% * 0.0307% (0.09 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ARG+ 54 22.13 +/- 0.67 0.000% * 0.0178% (0.05 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 27.96 +/- 1.40 0.000% * 0.0591% (0.18 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 37.41 +/- 2.73 0.000% * 0.3179% (0.98 0.02 0.02) = 0.000% HA ALA 57 - HG2 MET 11 28.83 +/- 2.17 0.000% * 0.0500% (0.15 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 14 28.37 +/- 1.87 0.000% * 0.0456% (0.14 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 26.73 +/- 0.28 0.000% * 0.0289% (0.09 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 36.93 +/- 2.78 0.000% * 0.1578% (0.49 0.02 0.02) = 0.000% HA1 GLY 51 - HG2 MET 11 37.94 +/- 2.85 0.000% * 0.1217% (0.38 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 27.45 +/- 0.54 0.000% * 0.0153% (0.05 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 28.06 +/- 1.19 0.000% * 0.0129% (0.04 0.02 0.02) = 0.000% HA THR 39 - HB2 ARG+ 54 30.50 +/- 0.38 0.000% * 0.0153% (0.05 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 36.90 +/- 2.18 0.000% * 0.0314% (0.10 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 33.70 +/- 1.90 0.000% * 0.0165% (0.05 0.02 0.02) = 0.000% Distance limit 3.71 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 = 0.91, support = 3.3, residual support = 45.2: * O T QB MET 11 - HG2 MET 11 2.23 +/- 0.11 62.245% * 69.6261% (1.00 3.31 45.17) = 88.695% kept O T QG GLU- 14 - HB2 GLU- 14 2.45 +/- 0.13 35.849% * 14.7510% (0.21 3.31 47.07) = 10.822% kept T QG GLU- 15 - HB2 GLU- 14 5.34 +/- 0.85 1.812% * 12.9938% (0.27 2.27 1.53) = 0.482% T QG GLU- 14 - HG2 MET 11 10.09 +/- 1.61 0.061% * 0.2380% (0.57 0.02 0.02) = 0.000% T QG GLU- 15 - HG2 MET 11 11.28 +/- 1.91 0.006% * 0.3053% (0.73 0.02 0.02) = 0.000% T QB MET 11 - HB2 GLU- 14 9.90 +/- 1.18 0.012% * 0.1574% (0.37 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 11.51 +/- 1.44 0.005% * 0.0766% (0.18 0.02 0.02) = 0.000% HG2 MET 92 - HB2 ARG+ 54 10.70 +/- 1.03 0.006% * 0.0153% (0.04 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 15.99 +/- 1.49 0.001% * 0.0955% (0.23 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 MET 11 20.02 +/- 3.66 0.000% * 0.1578% (0.38 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 GLU- 14 16.74 +/- 2.46 0.001% * 0.0591% (0.14 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 21.09 +/- 1.78 0.000% * 0.2046% (0.49 0.02 0.02) = 0.000% QG GLU- 114 - HB2 ARG+ 54 13.98 +/- 0.67 0.001% * 0.0125% (0.03 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 15.79 +/- 0.25 0.001% * 0.0247% (0.06 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 25.96 +/- 2.06 0.000% * 0.2550% (0.61 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 GLU- 14 20.04 +/- 1.60 0.000% * 0.0393% (0.09 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 17.71 +/- 0.71 0.000% * 0.0167% (0.04 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 15.88 +/- 0.31 0.000% * 0.0063% (0.01 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 24.25 +/- 1.93 0.000% * 0.0647% (0.15 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 20.12 +/- 0.78 0.000% * 0.0198% (0.05 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 11 29.42 +/- 3.35 0.000% * 0.1048% (0.25 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 14 25.54 +/- 1.36 0.000% * 0.0486% (0.12 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 23.32 +/- 1.49 0.000% * 0.0243% (0.06 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 33.04 +/- 2.61 0.000% * 0.1728% (0.41 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 ARG+ 54 20.68 +/- 0.81 0.000% * 0.0101% (0.02 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 14 28.24 +/- 1.72 0.000% * 0.0591% (0.14 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 25.19 +/- 0.76 0.000% * 0.0295% (0.07 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 24.96 +/- 1.79 0.000% * 0.0230% (0.05 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 11 33.80 +/- 1.46 0.000% * 0.1298% (0.31 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 31.78 +/- 1.72 0.000% * 0.0649% (0.15 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 11 38.21 +/- 2.59 0.000% * 0.1578% (0.38 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 33.02 +/- 2.01 0.000% * 0.0406% (0.10 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB2 ARG+ 54 37.32 +/- 0.95 0.000% * 0.0153% (0.04 0.02 0.02) = 0.000% Distance limit 2.41 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 = 0.864, support = 3.79, residual support = 45.6: * O T HG3 MET 11 - HG2 MET 11 1.75 +/- 0.00 49.997% * 77.6891% (1.00 4.00 45.17) = 79.008% kept O T HB3 GLU- 14 - HB2 GLU- 14 1.75 +/- 0.00 49.998% * 20.6408% (0.35 3.00 47.07) = 20.992% kept T HB3 GLU- 14 - HG2 MET 11 10.69 +/- 1.23 0.001% * 0.3675% (0.95 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 GLU- 14 11.31 +/- 1.40 0.001% * 0.1455% (0.37 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLU- 14 12.42 +/- 1.64 0.001% * 0.0255% (0.07 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ARG+ 54 11.22 +/- 0.28 0.001% * 0.0168% (0.04 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ARG+ 54 12.98 +/- 0.78 0.000% * 0.0104% (0.03 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 GLU- 14 17.16 +/- 1.58 0.000% * 0.0449% (0.12 0.02 0.02) = 0.000% HB3 MET 96 - HB2 GLU- 14 21.44 +/- 1.25 0.000% * 0.0999% (0.26 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 MET 11 20.96 +/- 2.38 0.000% * 0.0680% (0.18 0.02 0.02) = 0.000% T HB3 PRO 58 - HB2 GLU- 14 21.13 +/- 1.60 0.000% * 0.0652% (0.17 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 11 24.17 +/- 2.24 0.000% * 0.1199% (0.31 0.02 0.02) = 0.000% HB3 MET 96 - HB2 ARG+ 54 20.27 +/- 0.30 0.000% * 0.0258% (0.07 0.02 0.02) = 0.000% HB3 MET 96 - HG2 MET 11 30.94 +/- 1.95 0.000% * 0.2668% (0.69 0.02 0.02) = 0.000% T HB3 PRO 58 - HG2 MET 11 29.60 +/- 1.99 0.000% * 0.1742% (0.45 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLU- 14 28.19 +/- 1.48 0.000% * 0.0404% (0.10 0.02 0.02) = 0.000% T HB3 GLU- 14 - HB2 ARG+ 54 28.79 +/- 1.86 0.000% * 0.0355% (0.09 0.02 0.02) = 0.000% HB2 MET 92 - HG2 MET 11 38.14 +/- 2.31 0.000% * 0.1080% (0.28 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 ARG+ 54 26.99 +/- 0.49 0.000% * 0.0116% (0.03 0.02 0.02) = 0.000% T HB3 GLN 30 - HB2 ARG+ 54 27.21 +/- 0.52 0.000% * 0.0066% (0.02 0.02 0.02) = 0.000% T HG3 MET 11 - HB2 ARG+ 54 37.25 +/- 2.63 0.000% * 0.0376% (0.10 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 = 0.839, support = 3.77, residual support = 43.6: * O T HA MET 11 - HG3 MET 11 3.27 +/- 0.66 32.693% * 65.1053% (1.00 4.00 45.17) = 78.526% kept O T HA GLU- 14 - HB3 GLU- 14 2.81 +/- 0.24 60.331% * 7.0250% (0.15 2.96 47.07) = 15.636% kept HA ALA 12 - HG3 MET 11 4.65 +/- 0.87 6.344% * 24.9347% (0.53 2.91 12.53) = 5.836% kept HA ALA 12 - HB3 GLU- 14 6.67 +/- 1.02 0.522% * 0.0608% (0.19 0.02 0.02) = 0.001% T HA MET 11 - HB3 GLU- 14 9.86 +/- 1.31 0.077% * 0.1156% (0.36 0.02 0.02) = 0.000% T HA GLU- 14 - HG3 MET 11 10.74 +/- 0.79 0.027% * 0.1338% (0.41 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 14 16.26 +/- 1.74 0.002% * 0.0563% (0.17 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 14 19.25 +/- 1.50 0.001% * 0.1153% (0.35 0.02 0.02) = 0.000% HA THR 39 - HG3 MET 11 21.80 +/- 2.33 0.000% * 0.1585% (0.49 0.02 0.02) = 0.000% HA ASP- 44 - HG3 MET 11 28.44 +/- 1.98 0.000% * 0.3248% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 14 23.79 +/- 1.43 0.000% * 0.1067% (0.33 0.02 0.02) = 0.000% HA GLU- 79 - HB3 GLU- 14 22.71 +/- 1.94 0.000% * 0.0654% (0.20 0.02 0.02) = 0.000% HB THR 77 - HB3 GLU- 14 25.58 +/- 1.66 0.000% * 0.1133% (0.35 0.02 0.02) = 0.000% HA GLU- 79 - HG3 MET 11 31.28 +/- 3.58 0.000% * 0.1843% (0.57 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 14 20.13 +/- 1.64 0.001% * 0.0178% (0.05 0.02 0.02) = 0.000% HA ILE 103 - HG3 MET 11 31.43 +/- 1.90 0.000% * 0.3005% (0.92 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 14 28.41 +/- 1.55 0.000% * 0.1133% (0.35 0.02 0.02) = 0.000% HB THR 77 - HG3 MET 11 34.77 +/- 2.86 0.000% * 0.3191% (0.98 0.02 0.02) = 0.000% HA SER 85 - HG3 MET 11 37.22 +/- 2.67 0.000% * 0.3191% (0.98 0.02 0.02) = 0.000% HA ASP- 86 - HB3 GLU- 14 28.35 +/- 1.60 0.000% * 0.0563% (0.17 0.02 0.02) = 0.000% HA ALA 57 - HG3 MET 11 28.99 +/- 2.15 0.000% * 0.0502% (0.15 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 14 29.14 +/- 1.92 0.000% * 0.0434% (0.13 0.02 0.02) = 0.000% HA ASP- 86 - HG3 MET 11 36.70 +/- 2.70 0.000% * 0.1585% (0.49 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 MET 11 38.01 +/- 2.87 0.000% * 0.1222% (0.38 0.02 0.02) = 0.000% Distance limit 4.12 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 = 0.799, support = 3.31, residual support = 45.6: * O T QB MET 11 - HG3 MET 11 2.52 +/- 0.10 37.087% * 80.8645% (1.00 3.31 45.17) = 74.809% kept O T QG GLU- 14 - HB3 GLU- 14 2.31 +/- 0.13 62.171% * 16.2422% (0.20 3.31 47.07) = 25.189% kept T QG GLU- 15 - HB3 GLU- 14 5.48 +/- 0.83 0.693% * 0.1259% (0.26 0.02 1.53) = 0.002% T QG GLU- 14 - HG3 MET 11 10.09 +/- 1.46 0.017% * 0.2764% (0.57 0.02 0.02) = 0.000% T QB MET 11 - HB3 GLU- 14 9.32 +/- 1.03 0.018% * 0.1733% (0.36 0.02 0.02) = 0.000% T QG GLU- 15 - HG3 MET 11 11.38 +/- 1.92 0.007% * 0.3545% (0.73 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 14 12.29 +/- 1.40 0.004% * 0.0844% (0.17 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 MET 11 19.75 +/- 3.52 0.000% * 0.1832% (0.38 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 14 16.75 +/- 1.56 0.001% * 0.1051% (0.22 0.02 0.02) = 0.000% T HG3 GLU- 36 - HB3 GLU- 14 16.50 +/- 2.45 0.001% * 0.0651% (0.13 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 MET 11 21.18 +/- 1.76 0.000% * 0.2377% (0.49 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 MET 11 26.00 +/- 2.01 0.000% * 0.2961% (0.61 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 GLU- 14 20.47 +/- 1.80 0.000% * 0.0432% (0.09 0.02 0.02) = 0.000% QG GLN 90 - HB3 GLU- 14 24.76 +/- 2.00 0.000% * 0.0713% (0.15 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 MET 11 29.20 +/- 3.34 0.000% * 0.1217% (0.25 0.02 0.02) = 0.000% QG GLN 90 - HG3 MET 11 32.90 +/- 2.51 0.000% * 0.2007% (0.41 0.02 0.02) = 0.000% QG GLU- 114 - HB3 GLU- 14 26.26 +/- 1.14 0.000% * 0.0535% (0.11 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 14 24.17 +/- 1.19 0.000% * 0.0267% (0.05 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 14 29.01 +/- 1.68 0.000% * 0.0651% (0.13 0.02 0.02) = 0.000% QG GLU- 114 - HG3 MET 11 33.92 +/- 1.46 0.000% * 0.1507% (0.31 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 MET 11 32.02 +/- 1.67 0.000% * 0.0753% (0.15 0.02 0.02) = 0.000% HG2 MET 92 - HG3 MET 11 38.25 +/- 2.60 0.000% * 0.1832% (0.38 0.02 0.02) = 0.000% Distance limit 2.60 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 = 0.864, support = 3.79, residual support = 45.6: * O T HG2 MET 11 - HG3 MET 11 1.75 +/- 0.00 49.998% * 77.3692% (1.00 4.00 45.17) = 79.008% kept O T HB2 GLU- 14 - HB3 GLU- 14 1.75 +/- 0.00 49.999% * 20.5558% (0.35 3.00 47.07) = 20.992% kept T HB2 GLU- 14 - HG3 MET 11 11.31 +/- 1.40 0.001% * 0.3860% (1.00 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 GLU- 14 10.69 +/- 1.23 0.001% * 0.1373% (0.36 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 GLU- 14 13.58 +/- 2.44 0.000% * 0.0382% (0.10 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 MET 11 18.32 +/- 3.13 0.000% * 0.1076% (0.28 0.02 0.02) = 0.000% HG2 PRO 58 - HB3 GLU- 14 23.57 +/- 1.49 0.000% * 0.1346% (0.35 0.02 0.02) = 0.000% HG3 PRO 52 - HB3 GLU- 14 26.58 +/- 1.71 0.000% * 0.1346% (0.35 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLU- 14 23.17 +/- 1.77 0.000% * 0.0565% (0.15 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 MET 11 31.68 +/- 2.01 0.000% * 0.3792% (0.98 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 MET 11 35.72 +/- 2.51 0.000% * 0.3792% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 MET 11 32.40 +/- 2.35 0.000% * 0.1590% (0.41 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLU- 14 28.79 +/- 1.86 0.000% * 0.0241% (0.06 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 MET 11 37.25 +/- 2.63 0.000% * 0.0677% (0.18 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLU- 14 30.38 +/- 1.41 0.000% * 0.0186% (0.05 0.02 0.02) = 0.000% HB VAL 108 - HG3 MET 11 39.21 +/- 1.88 0.000% * 0.0524% (0.14 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 = 0.908, support = 3.39, residual support = 45.4: * O T HA MET 11 - QB MET 11 2.31 +/- 0.15 52.377% * 82.4169% (1.00 3.37 45.17) = 89.413% kept O T HA GLU- 14 - QG GLU- 14 2.50 +/- 0.56 43.926% * 11.6200% (0.13 3.56 47.07) = 10.572% kept HA ALA 12 - QB MET 11 4.06 +/- 0.29 2.345% * 0.2572% (0.53 0.02 12.53) = 0.012% T HA GLU- 14 - QG GLU- 15 4.93 +/- 0.58 0.867% * 0.0484% (0.10 0.02 1.53) = 0.001% HA ALA 12 - QG GLU- 14 6.66 +/- 1.27 0.326% * 0.0835% (0.17 0.02 0.02) = 0.001% T HA MET 11 - QG GLU- 14 9.44 +/- 1.73 0.034% * 0.1586% (0.32 0.02 0.02) = 0.000% HA ALA 12 - QG GLU- 15 8.32 +/- 1.64 0.061% * 0.0620% (0.13 0.02 0.02) = 0.000% T HA GLU- 14 - QB MET 11 9.23 +/- 0.79 0.016% * 0.2010% (0.41 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 10.32 +/- 2.11 0.017% * 0.1179% (0.24 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 15 9.92 +/- 1.59 0.013% * 0.0574% (0.12 0.02 0.02) = 0.000% HA THR 39 - HG3 GLU- 36 9.94 +/- 1.33 0.011% * 0.0296% (0.06 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 14 14.60 +/- 1.99 0.002% * 0.0772% (0.16 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 15.45 +/- 0.95 0.001% * 0.1176% (0.24 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 16.77 +/- 1.37 0.000% * 0.1583% (0.32 0.02 0.02) = 0.000% HA THR 39 - QB MET 11 18.80 +/- 2.25 0.000% * 0.2379% (0.49 0.02 0.02) = 0.000% HA MET 11 - HG3 GLU- 36 18.31 +/- 3.56 0.001% * 0.0609% (0.12 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 17.77 +/- 1.43 0.000% * 0.1088% (0.22 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 21.12 +/- 1.51 0.000% * 0.1464% (0.30 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 25.14 +/- 1.37 0.000% * 0.4878% (1.00 0.02 0.02) = 0.000% HA ILE 103 - HG3 GLU- 36 17.75 +/- 0.42 0.000% * 0.0562% (0.12 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 14 20.05 +/- 1.57 0.000% * 0.0898% (0.18 0.02 0.02) = 0.000% HA ALA 12 - HG3 GLU- 36 18.18 +/- 2.67 0.000% * 0.0320% (0.07 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 22.42 +/- 1.49 0.000% * 0.1555% (0.32 0.02 0.02) = 0.000% HA GLU- 14 - HG3 GLU- 36 17.52 +/- 2.43 0.000% * 0.0250% (0.05 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 27.63 +/- 1.69 0.000% * 0.4513% (0.92 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 14 17.31 +/- 1.52 0.000% * 0.0245% (0.05 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 22.78 +/- 1.04 0.000% * 0.1155% (0.24 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 15 16.89 +/- 0.75 0.000% * 0.0182% (0.04 0.02 0.02) = 0.000% HA GLU- 79 - QG GLU- 15 21.35 +/- 1.21 0.000% * 0.0667% (0.14 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 25.15 +/- 1.45 0.000% * 0.1555% (0.32 0.02 0.02) = 0.000% T HA GLU- 79 - QB MET 11 28.21 +/- 2.69 0.000% * 0.2768% (0.57 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 24.48 +/- 1.50 0.000% * 0.1155% (0.24 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 31.11 +/- 2.03 0.000% * 0.4792% (0.98 0.02 0.02) = 0.000% HA ASP- 44 - HG3 GLU- 36 22.32 +/- 0.63 0.000% * 0.0608% (0.12 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 33.25 +/- 1.88 0.000% * 0.4792% (0.98 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 25.21 +/- 1.51 0.000% * 0.0772% (0.16 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 24.03 +/- 1.67 0.000% * 0.0574% (0.12 0.02 0.02) = 0.000% HA ALA 57 - QB MET 11 25.58 +/- 1.59 0.000% * 0.0754% (0.15 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 14 25.34 +/- 1.79 0.000% * 0.0595% (0.12 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 32.76 +/- 1.94 0.000% * 0.2379% (0.49 0.02 0.02) = 0.000% HA SER 85 - HG3 GLU- 36 27.16 +/- 0.75 0.000% * 0.0597% (0.12 0.02 0.02) = 0.000% HA ASP- 86 - HG3 GLU- 36 24.45 +/- 0.95 0.000% * 0.0296% (0.06 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 15 26.12 +/- 0.83 0.000% * 0.0442% (0.09 0.02 0.02) = 0.000% HA1 GLY 51 - QB MET 11 33.87 +/- 2.12 0.000% * 0.1835% (0.38 0.02 0.02) = 0.000% HB THR 77 - HG3 GLU- 36 29.43 +/- 0.50 0.000% * 0.0597% (0.12 0.02 0.02) = 0.000% T HA GLU- 79 - HG3 GLU- 36 26.90 +/- 0.56 0.000% * 0.0345% (0.07 0.02 0.02) = 0.000% HA ALA 57 - HG3 GLU- 36 27.69 +/- 0.97 0.000% * 0.0094% (0.02 0.02 0.02) = 0.000% HA1 GLY 51 - HG3 GLU- 36 36.95 +/- 0.71 0.000% * 0.0229% (0.05 0.02 0.02) = 0.000% Distance limit 4.12 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 = 0.894, support = 3.31, residual support = 45.5: * O T HG2 MET 11 - QB MET 11 2.23 +/- 0.11 62.201% * 73.1972% (1.00 3.31 45.17) = 84.291% kept O T HB2 GLU- 14 - QG GLU- 14 2.45 +/- 0.13 35.818% * 23.6844% (0.32 3.31 47.07) = 15.705% kept T HB2 GLU- 14 - QG GLU- 15 5.34 +/- 0.85 1.812% * 0.1063% (0.24 0.02 1.53) = 0.004% T HG2 MET 11 - QG GLU- 14 10.09 +/- 1.61 0.061% * 0.1434% (0.32 0.02 0.02) = 0.000% T HB2 GLU- 14 - QB MET 11 9.90 +/- 1.18 0.012% * 0.4410% (1.00 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLU- 15 7.95 +/- 1.86 0.083% * 0.0296% (0.07 0.02 0.02) = 0.000% T HG2 MET 11 - QG GLU- 15 11.28 +/- 1.91 0.006% * 0.1065% (0.24 0.02 0.02) = 0.000% HB2 PRO 68 - QB MET 11 15.47 +/- 2.98 0.002% * 0.1229% (0.28 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLU- 14 11.83 +/- 2.29 0.005% * 0.0399% (0.09 0.02 0.02) = 0.000% T HB2 GLU- 14 - HG3 GLU- 36 16.74 +/- 2.46 0.001% * 0.0549% (0.12 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 14 20.32 +/- 1.48 0.000% * 0.1406% (0.32 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLU- 15 19.27 +/- 0.81 0.000% * 0.1044% (0.24 0.02 0.02) = 0.000% T HG2 MET 11 - HG3 GLU- 36 20.02 +/- 3.66 0.000% * 0.0551% (0.12 0.02 0.02) = 0.000% HG2 PRO 58 - QB MET 11 27.81 +/- 1.63 0.000% * 0.4332% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 14 20.13 +/- 1.59 0.000% * 0.0590% (0.13 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 14 23.13 +/- 1.53 0.000% * 0.1406% (0.32 0.02 0.02) = 0.000% HB2 PRO 93 - QG GLU- 15 19.76 +/- 0.82 0.000% * 0.0438% (0.10 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLU- 15 23.20 +/- 0.90 0.000% * 0.1044% (0.24 0.02 0.02) = 0.000% HB2 PRO 68 - HG3 GLU- 36 17.95 +/- 2.09 0.000% * 0.0153% (0.03 0.02 0.02) = 0.000% HG3 PRO 52 - QB MET 11 31.76 +/- 1.77 0.000% * 0.4332% (0.98 0.02 0.02) = 0.000% HB2 PRO 93 - QB MET 11 28.75 +/- 1.68 0.000% * 0.1817% (0.41 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 14 24.96 +/- 1.79 0.000% * 0.0251% (0.06 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QG GLU- 15 25.19 +/- 0.76 0.000% * 0.0187% (0.04 0.02 0.02) = 0.000% T HB2 ARG+ 54 - QB MET 11 33.02 +/- 2.01 0.000% * 0.0774% (0.18 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 15 24.67 +/- 1.00 0.000% * 0.0144% (0.03 0.02 0.02) = 0.000% T HG2 PRO 58 - HG3 GLU- 36 30.88 +/- 1.07 0.000% * 0.0540% (0.12 0.02 0.02) = 0.000% HB VAL 108 - QG GLU- 14 26.66 +/- 1.29 0.000% * 0.0194% (0.04 0.02 0.02) = 0.000% T HG3 PRO 52 - HG3 GLU- 36 32.65 +/- 0.68 0.000% * 0.0540% (0.12 0.02 0.02) = 0.000% HB2 PRO 93 - HG3 GLU- 36 28.64 +/- 0.88 0.000% * 0.0226% (0.05 0.02 0.02) = 0.000% HB VAL 108 - QB MET 11 34.63 +/- 1.36 0.000% * 0.0598% (0.14 0.02 0.02) = 0.000% HB VAL 108 - HG3 GLU- 36 30.60 +/- 0.68 0.000% * 0.0075% (0.02 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG3 GLU- 36 37.32 +/- 0.95 0.000% * 0.0096% (0.02 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 = 0.765, support = 3.31, residual support = 45.8: * O T HG3 MET 11 - QB MET 11 2.52 +/- 0.10 37.075% * 74.7333% (1.00 3.31 45.17) = 66.038% kept O T HB3 GLU- 14 - QG GLU- 14 2.31 +/- 0.13 62.151% * 22.9255% (0.31 3.31 47.07) = 33.960% kept T HB3 GLU- 14 - QG GLU- 15 5.48 +/- 0.83 0.693% * 0.1029% (0.23 0.02 1.53) = 0.002% T HB3 GLU- 14 - QB MET 11 9.32 +/- 1.03 0.018% * 0.4268% (0.95 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 14 10.09 +/- 1.46 0.017% * 0.1464% (0.32 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 15 11.38 +/- 1.92 0.007% * 0.1088% (0.24 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 15 10.10 +/- 1.63 0.017% * 0.0191% (0.04 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 11.19 +/- 1.41 0.006% * 0.0336% (0.07 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLU- 14 11.42 +/- 1.76 0.007% * 0.0256% (0.06 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 15.66 +/- 1.60 0.001% * 0.0452% (0.10 0.02 0.02) = 0.000% T HB3 GLU- 14 - HG3 GLU- 36 16.50 +/- 2.45 0.001% * 0.0532% (0.12 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 GLU- 36 11.76 +/- 0.35 0.004% * 0.0098% (0.02 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 17.36 +/- 1.15 0.000% * 0.0747% (0.17 0.02 0.02) = 0.000% HB2 LEU 40 - HG3 GLU- 36 13.93 +/- 1.13 0.001% * 0.0174% (0.04 0.02 0.02) = 0.000% HB3 GLN 30 - QB MET 11 18.44 +/- 1.72 0.000% * 0.0790% (0.18 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 19.42 +/- 1.49 0.000% * 0.1006% (0.22 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 GLU- 36 19.75 +/- 3.52 0.000% * 0.0562% (0.12 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 20.97 +/- 2.11 0.000% * 0.1393% (0.31 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 18.96 +/- 1.47 0.000% * 0.0657% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 17.82 +/- 0.83 0.000% * 0.0488% (0.11 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 27.30 +/- 1.31 0.000% * 0.3100% (0.69 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 26.17 +/- 1.66 0.000% * 0.2023% (0.45 0.02 0.02) = 0.000% HB3 MET 96 - HG3 GLU- 36 21.09 +/- 0.35 0.000% * 0.0386% (0.09 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 25.31 +/- 1.52 0.000% * 0.0407% (0.09 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 24.68 +/- 0.93 0.000% * 0.0302% (0.07 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 33.89 +/- 1.60 0.000% * 0.1255% (0.28 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 GLU- 36 29.79 +/- 1.17 0.000% * 0.0252% (0.06 0.02 0.02) = 0.000% HB2 MET 92 - HG3 GLU- 36 32.12 +/- 0.53 0.000% * 0.0156% (0.03 0.02 0.02) = 0.000% Distance limit 3.04 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 2.13 +/- 0.01 99.998% * 92.4662% (0.82 2.00 12.33) = 100.000% kept HG3 LYS+ 33 - HA ALA 12 15.40 +/- 1.77 0.001% * 0.9247% (0.82 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 12 17.93 +/- 1.69 0.000% * 0.8766% (0.78 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 12 17.78 +/- 1.75 0.000% * 0.8165% (0.72 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 12 20.48 +/- 1.12 0.000% * 0.8766% (0.78 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 12 19.38 +/- 1.84 0.000% * 0.4382% (0.39 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 12 22.41 +/- 1.19 0.000% * 0.7098% (0.63 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 12 26.09 +/- 2.09 0.000% * 0.2718% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 12 30.97 +/- 1.55 0.000% * 0.7827% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 12 31.00 +/- 1.28 0.000% * 0.5929% (0.53 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 12 30.73 +/- 2.21 0.000% * 0.4019% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 12 35.32 +/- 1.44 0.000% * 0.7098% (0.63 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 12 29.03 +/- 1.74 0.000% * 0.1323% (0.12 0.02 0.02) = 0.000% Distance limit 3.38 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 2.13 +/- 0.01 96.911% * 95.7393% (0.82 2.00 12.33) = 99.989% kept HA MET 11 - QB ALA 12 3.89 +/- 0.27 2.807% * 0.2752% (0.24 0.02 12.53) = 0.008% HA GLU- 14 - QB ALA 12 5.92 +/- 0.71 0.281% * 1.0441% (0.89 0.02 0.02) = 0.003% HA LEU 104 - QB ALA 12 24.33 +/- 1.58 0.000% * 1.0441% (0.89 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 12 20.57 +/- 1.42 0.000% * 0.2457% (0.21 0.02 0.02) = 0.000% HA ASP- 86 - QB ALA 12 27.48 +/- 1.95 0.000% * 0.9898% (0.85 0.02 0.02) = 0.000% HA TRP 87 - QB ALA 12 25.66 +/- 1.84 0.000% * 0.2752% (0.24 0.02 0.02) = 0.000% HB THR 77 - QB ALA 12 25.79 +/- 1.88 0.000% * 0.1933% (0.17 0.02 0.02) = 0.000% HA SER 85 - QB ALA 12 27.83 +/- 1.89 0.000% * 0.1933% (0.17 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.926, support = 1.99, residual support = 10.1: * O T QB SER 13 - HA SER 13 2.47 +/- 0.13 77.019% * 58.1010% (1.00 1.93 7.39) = 85.111% kept O T HB3 SER 37 - HA SER 37 3.05 +/- 0.01 22.291% * 35.1089% (0.51 2.31 25.49) = 14.885% kept HB THR 39 - HA SER 37 5.80 +/- 0.20 0.471% * 0.3205% (0.53 0.02 3.07) = 0.003% HD3 PRO 52 - HA THR 46 7.26 +/- 0.63 0.158% * 0.1241% (0.21 0.02 0.02) = 0.000% HA ILE 89 - HA THR 46 9.51 +/- 0.45 0.025% * 0.3442% (0.57 0.02 0.02) = 0.000% T HB3 SER 37 - HA SER 13 14.40 +/- 2.43 0.003% * 0.5687% (0.95 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 14.62 +/- 2.16 0.003% * 0.5998% (1.00 0.02 0.02) = 0.000% T QB SER 13 - HA SER 37 14.53 +/- 3.08 0.005% * 0.3212% (0.53 0.02 0.02) = 0.000% HA GLN 30 - HA SER 37 10.33 +/- 0.31 0.015% * 0.0893% (0.15 0.02 0.02) = 0.000% HA GLN 30 - HA SER 13 13.75 +/- 2.54 0.007% * 0.1671% (0.28 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 14.72 +/- 0.26 0.002% * 0.2207% (0.37 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 15.89 +/- 0.39 0.001% * 0.3156% (0.52 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 21.18 +/- 0.29 0.000% * 0.3630% (0.60 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 22.76 +/- 0.98 0.000% * 0.3638% (0.61 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 23.60 +/- 0.41 0.000% * 0.3442% (0.57 0.02 0.02) = 0.000% HA GLN 30 - HA THR 46 19.38 +/- 0.57 0.000% * 0.1012% (0.17 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 23.31 +/- 0.27 0.000% * 0.1948% (0.32 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 28.17 +/- 2.32 0.000% * 0.5215% (0.87 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 26.90 +/- 1.15 0.000% * 0.3646% (0.61 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 25.61 +/- 0.83 0.000% * 0.2786% (0.46 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 26.49 +/- 0.43 0.000% * 0.3039% (0.51 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 29.81 +/- 1.55 0.000% * 0.5687% (0.95 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 13 31.00 +/- 1.59 0.000% * 0.2051% (0.34 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 37 33.62 +/- 0.76 0.000% * 0.1096% (0.18 0.02 0.02) = 0.000% Distance limit 3.03 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 = 0.927, support = 1.99, residual support = 10.2: * O T HA SER 13 - QB SER 13 2.47 +/- 0.13 76.743% * 57.1329% (1.00 1.93 7.39) = 84.522% kept O T HA SER 37 - HB3 SER 37 3.05 +/- 0.01 22.207% * 36.1414% (0.53 2.31 25.49) = 15.471% kept HA GLU- 15 - QB SER 13 6.63 +/- 1.11 0.387% * 0.5911% (1.00 0.02 0.02) = 0.004% HA ASN 35 - HB3 SER 37 5.79 +/- 0.13 0.471% * 0.1230% (0.21 0.02 0.02) = 0.001% HA LEU 40 - HB3 SER 37 7.64 +/- 0.17 0.089% * 0.5226% (0.88 0.02 0.02) = 0.001% HA GLU- 15 - HB3 SER 37 11.08 +/- 1.50 0.015% * 0.5525% (0.93 0.02 0.02) = 0.000% HA GLN 17 - QB SER 13 10.54 +/- 0.99 0.016% * 0.3347% (0.57 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 SER 37 8.23 +/- 0.46 0.058% * 0.0748% (0.13 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 14.40 +/- 2.43 0.003% * 0.5525% (0.93 0.02 0.02) = 0.000% T HA SER 37 - QB SER 13 14.53 +/- 3.08 0.005% * 0.3347% (0.57 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 14.72 +/- 0.84 0.002% * 0.3128% (0.53 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 17.52 +/- 2.39 0.001% * 0.5592% (0.95 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 19.63 +/- 0.93 0.000% * 0.5898% (1.00 0.02 0.02) = 0.000% HA ASN 35 - QB SER 13 18.13 +/- 2.75 0.001% * 0.1316% (0.22 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 22.81 +/- 0.29 0.000% * 0.5513% (0.93 0.02 0.02) = 0.000% HA LEU 123 - HB3 SER 37 19.50 +/- 1.06 0.000% * 0.1885% (0.32 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 22.76 +/- 0.98 0.000% * 0.3824% (0.65 0.02 0.02) = 0.000% HA LYS+ 99 - QB SER 13 19.18 +/- 2.45 0.000% * 0.0800% (0.14 0.02 0.02) = 0.000% HA LEU 123 - QB SER 13 21.96 +/- 1.93 0.000% * 0.2016% (0.34 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 23.60 +/- 0.41 0.000% * 0.3574% (0.60 0.02 0.02) = 0.000% HA ILE 56 - QB SER 13 24.14 +/- 0.83 0.000% * 0.1474% (0.25 0.02 0.02) = 0.000% HA ILE 56 - HB3 SER 37 25.58 +/- 0.25 0.000% * 0.1378% (0.23 0.02 0.02) = 0.000% Distance limit 3.02 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 = 0.963, support = 3.02, residual support = 47.0: * O T HB2 GLU- 14 - HA GLU- 14 2.66 +/- 0.18 89.140% * 63.8135% (1.00 2.96 47.07) = 93.996% kept O T HG2 MET 11 - HA MET 11 3.89 +/- 0.32 10.749% * 33.7987% (0.39 4.00 45.17) = 6.004% kept T HG2 MET 11 - HA GLU- 14 10.61 +/- 1.12 0.039% * 0.4306% (1.00 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA MET 11 10.57 +/- 1.45 0.045% * 0.1694% (0.39 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 14 12.10 +/- 2.71 0.019% * 0.1332% (0.31 0.02 0.02) = 0.000% QB GLN 32 - HA GLU- 14 15.69 +/- 1.34 0.002% * 0.0666% (0.15 0.02 0.02) = 0.000% HB2 PRO 68 - HA MET 11 17.26 +/- 3.86 0.003% * 0.0523% (0.12 0.02 0.02) = 0.000% HG2 PRO 58 - HA GLU- 14 22.49 +/- 0.82 0.000% * 0.4278% (0.99 0.02 0.02) = 0.000% QB GLN 32 - HA MET 11 18.10 +/- 2.53 0.002% * 0.0261% (0.06 0.02 0.02) = 0.000% HG3 PRO 52 - HA GLU- 14 26.44 +/- 0.96 0.000% * 0.4278% (0.99 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 14 23.01 +/- 1.00 0.000% * 0.1620% (0.38 0.02 0.02) = 0.000% HG2 PRO 58 - HA MET 11 31.10 +/- 1.90 0.000% * 0.1679% (0.39 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA GLU- 14 28.06 +/- 1.19 0.000% * 0.0666% (0.15 0.02 0.02) = 0.000% HG3 PRO 52 - HA MET 11 35.19 +/- 1.99 0.000% * 0.1679% (0.39 0.02 0.02) = 0.000% HB2 PRO 93 - HA MET 11 31.78 +/- 1.93 0.000% * 0.0636% (0.15 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA MET 11 36.90 +/- 2.18 0.000% * 0.0261% (0.06 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.842, support = 3.52, residual support = 46.7: * O T QG GLU- 14 - HA GLU- 14 2.50 +/- 0.56 44.843% * 79.6327% (1.00 3.56 47.07) = 79.744% kept O T QB MET 11 - HA MET 11 2.31 +/- 0.15 54.156% * 16.7418% (0.22 3.37 45.17) = 20.247% kept T QG GLU- 15 - HA GLU- 14 4.93 +/- 0.58 0.924% * 0.4313% (0.97 0.02 1.53) = 0.009% T QG GLU- 14 - HA MET 11 9.44 +/- 1.73 0.036% * 0.1754% (0.39 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 14 9.23 +/- 0.79 0.017% * 0.2530% (0.57 0.02 0.02) = 0.000% T QG GLU- 15 - HA MET 11 10.32 +/- 2.11 0.018% * 0.1693% (0.38 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLU- 14 11.90 +/- 1.11 0.005% * 0.4430% (0.99 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA GLU- 14 16.65 +/- 0.79 0.000% * 0.4460% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 14 15.09 +/- 1.25 0.001% * 0.1379% (0.31 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 11 20.25 +/- 1.69 0.000% * 0.1738% (0.39 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 14 23.21 +/- 0.74 0.000% * 0.3070% (0.69 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 14 25.34 +/- 1.79 0.000% * 0.4313% (0.97 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 11 19.37 +/- 2.66 0.000% * 0.0541% (0.12 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA MET 11 25.21 +/- 1.70 0.000% * 0.1750% (0.39 0.02 0.02) = 0.000% QG GLN 90 - HA MET 11 32.26 +/- 2.07 0.000% * 0.1693% (0.38 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 14 29.63 +/- 1.32 0.000% * 0.0995% (0.22 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 11 31.12 +/- 1.98 0.000% * 0.1205% (0.27 0.02 0.02) = 0.000% HG3 MET 92 - HA MET 11 38.23 +/- 2.32 0.000% * 0.0390% (0.09 0.02 0.02) = 0.000% Distance limit 3.71 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 = 0.959, support = 2.84, residual support = 45.1: * O T HA GLU- 14 - HB2 GLU- 14 2.66 +/- 0.18 85.101% * 62.0328% (1.00 2.96 47.07) = 95.900% kept O T HA MET 11 - HG2 MET 11 3.89 +/- 0.32 10.345% * 12.9182% (0.15 4.00 45.17) = 2.428% HA ALA 12 - HG2 MET 11 4.86 +/- 0.91 4.149% * 22.1546% (0.37 2.88 12.53) = 1.670% HA ALA 12 - HB2 GLU- 14 7.38 +/- 1.09 0.320% * 0.4112% (0.98 0.02 0.02) = 0.002% T HA MET 11 - HB2 GLU- 14 10.57 +/- 1.45 0.043% * 0.1725% (0.41 0.02 0.02) = 0.000% T HA GLU- 14 - HG2 MET 11 10.61 +/- 1.12 0.036% * 0.1571% (0.37 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 14 18.52 +/- 1.43 0.001% * 0.1575% (0.38 0.02 0.02) = 0.000% HA LEU 104 - HB2 GLU- 14 24.76 +/- 1.31 0.000% * 0.3359% (0.80 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ARG+ 54 16.08 +/- 0.30 0.002% * 0.0232% (0.06 0.02 0.02) = 0.000% HB THR 77 - HB2 ARG+ 54 16.51 +/- 0.52 0.002% * 0.0190% (0.05 0.02 0.02) = 0.000% HA ASP- 86 - HB2 GLU- 14 27.96 +/- 1.40 0.000% * 0.4158% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 14 23.30 +/- 1.31 0.000% * 0.0934% (0.22 0.02 0.02) = 0.000% HB THR 77 - HB2 GLU- 14 24.98 +/- 1.51 0.000% * 0.1295% (0.31 0.02 0.02) = 0.000% HA SER 85 - HB2 GLU- 14 27.94 +/- 1.40 0.000% * 0.1295% (0.31 0.02 0.02) = 0.000% HA TRP 87 - HB2 GLU- 14 25.53 +/- 1.46 0.000% * 0.0568% (0.14 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ARG+ 54 27.45 +/- 0.54 0.000% * 0.0612% (0.15 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ARG+ 54 28.06 +/- 1.19 0.000% * 0.0617% (0.15 0.02 0.02) = 0.000% HA ASP- 44 - HG2 MET 11 28.43 +/- 2.04 0.000% * 0.0590% (0.14 0.02 0.02) = 0.000% HA LEU 104 - HG2 MET 11 32.36 +/- 1.99 0.000% * 0.1258% (0.30 0.02 0.02) = 0.000% HA LEU 104 - HB2 ARG+ 54 27.76 +/- 0.30 0.000% * 0.0494% (0.12 0.02 0.02) = 0.000% HA SER 85 - HB2 ARG+ 54 23.81 +/- 0.61 0.000% * 0.0190% (0.05 0.02 0.02) = 0.000% HA ASP- 86 - HG2 MET 11 36.93 +/- 2.78 0.000% * 0.1557% (0.37 0.02 0.02) = 0.000% HA ALA 12 - HB2 ARG+ 54 33.70 +/- 1.90 0.000% * 0.0605% (0.14 0.02 0.02) = 0.000% HA ILE 103 - HG2 MET 11 31.48 +/- 2.09 0.000% * 0.0350% (0.08 0.02 0.02) = 0.000% HA ILE 103 - HB2 ARG+ 54 26.73 +/- 0.28 0.000% * 0.0137% (0.03 0.02 0.02) = 0.000% HA TRP 87 - HB2 ARG+ 54 24.70 +/- 0.54 0.000% * 0.0083% (0.02 0.02 0.02) = 0.000% HB THR 77 - HG2 MET 11 34.89 +/- 2.85 0.000% * 0.0485% (0.12 0.02 0.02) = 0.000% HA SER 85 - HG2 MET 11 37.41 +/- 2.73 0.000% * 0.0485% (0.12 0.02 0.02) = 0.000% HA TRP 87 - HG2 MET 11 34.71 +/- 2.54 0.000% * 0.0213% (0.05 0.02 0.02) = 0.000% T HA MET 11 - HB2 ARG+ 54 36.90 +/- 2.18 0.000% * 0.0254% (0.06 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.769, support = 3.23, residual support = 45.4: * O T QG GLU- 14 - HB2 GLU- 14 2.45 +/- 0.13 35.850% * 51.9904% (1.00 3.31 47.07) = 71.332% kept O T QB MET 11 - HG2 MET 11 2.23 +/- 0.11 62.247% * 11.0305% (0.21 3.31 45.17) = 26.278% kept T QG GLU- 15 - HB2 GLU- 14 5.34 +/- 0.85 1.812% * 34.4590% (0.97 2.27 1.53) = 2.390% T QG GLU- 14 - HG2 MET 11 10.09 +/- 1.61 0.061% * 0.1176% (0.37 0.02 0.02) = 0.000% T QB MET 11 - HB2 GLU- 14 9.90 +/- 1.18 0.012% * 0.1778% (0.57 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLU- 14 11.51 +/- 1.44 0.005% * 0.3114% (0.99 0.02 0.02) = 0.000% T QG GLU- 15 - HG2 MET 11 11.28 +/- 1.91 0.006% * 0.1135% (0.36 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLU- 14 15.99 +/- 1.49 0.001% * 0.3134% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 GLU- 14 13.44 +/- 1.41 0.002% * 0.0970% (0.31 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ARG+ 54 11.53 +/- 0.84 0.004% * 0.0103% (0.03 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 ARG+ 54 15.79 +/- 0.25 0.001% * 0.0461% (0.15 0.02 0.02) = 0.000% T HG12 ILE 119 - HB2 ARG+ 54 15.88 +/- 0.31 0.000% * 0.0317% (0.10 0.02 0.02) = 0.000% QG GLN 90 - HB2 GLU- 14 24.25 +/- 1.93 0.000% * 0.3032% (0.97 0.02 0.02) = 0.000% HB3 PHE 72 - HG2 MET 11 21.09 +/- 1.78 0.000% * 0.1166% (0.37 0.02 0.02) = 0.000% QG GLN 90 - HB2 ARG+ 54 17.71 +/- 0.71 0.000% * 0.0446% (0.14 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLU- 14 23.32 +/- 1.49 0.000% * 0.2158% (0.69 0.02 0.02) = 0.000% HB2 GLU- 29 - HG2 MET 11 20.66 +/- 3.24 0.000% * 0.0363% (0.12 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 ARG+ 54 20.12 +/- 0.78 0.000% * 0.0458% (0.15 0.02 0.02) = 0.000% HB2 ASP- 44 - HG2 MET 11 25.96 +/- 2.06 0.000% * 0.1174% (0.37 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 ARG+ 54 24.96 +/- 1.79 0.000% * 0.0462% (0.15 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 ARG+ 54 25.19 +/- 0.76 0.000% * 0.0446% (0.14 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 14 28.89 +/- 1.81 0.000% * 0.0699% (0.22 0.02 0.02) = 0.000% QG GLN 90 - HG2 MET 11 33.04 +/- 2.61 0.000% * 0.1135% (0.36 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 MET 11 31.78 +/- 1.72 0.000% * 0.0808% (0.26 0.02 0.02) = 0.000% T QB MET 11 - HB2 ARG+ 54 33.02 +/- 2.01 0.000% * 0.0262% (0.08 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ARG+ 54 30.56 +/- 0.77 0.000% * 0.0143% (0.05 0.02 0.02) = 0.000% HG3 MET 92 - HG2 MET 11 38.86 +/- 2.69 0.000% * 0.0262% (0.08 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 = 0.886, support = 3.54, residual support = 46.8: * O T HA GLU- 14 - QG GLU- 14 2.50 +/- 0.56 43.936% * 84.1503% (1.00 3.56 47.07) = 86.896% kept O T HA MET 11 - QB MET 11 2.31 +/- 0.15 52.394% * 10.6237% (0.13 3.37 45.17) = 13.082% kept T HA GLU- 14 - QG GLU- 15 4.93 +/- 0.58 0.868% * 0.4156% (0.88 0.02 1.53) = 0.008% HA ALA 12 - QB MET 11 4.06 +/- 0.29 2.346% * 0.1502% (0.32 0.02 12.53) = 0.008% HA ALA 12 - QG GLU- 14 6.66 +/- 1.27 0.326% * 0.4629% (0.98 0.02 0.02) = 0.004% HA ALA 12 - QG GLU- 15 8.32 +/- 1.64 0.061% * 0.4073% (0.86 0.02 0.02) = 0.001% T HA MET 11 - QG GLU- 14 9.44 +/- 1.73 0.034% * 0.1942% (0.41 0.02 0.02) = 0.000% T HA MET 11 - QG GLU- 15 10.32 +/- 2.11 0.017% * 0.1708% (0.36 0.02 0.02) = 0.000% T HA GLU- 14 - QB MET 11 9.23 +/- 0.79 0.016% * 0.1533% (0.32 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 15 15.45 +/- 0.95 0.001% * 0.1560% (0.33 0.02 0.02) = 0.000% T HA ASP- 44 - QG GLU- 14 16.77 +/- 1.37 0.000% * 0.1773% (0.38 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 15 18.49 +/- 1.34 0.000% * 0.3327% (0.70 0.02 0.02) = 0.000% HA LEU 104 - QG GLU- 14 22.42 +/- 1.49 0.000% * 0.3782% (0.80 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 15 17.77 +/- 1.43 0.000% * 0.0925% (0.20 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 15 24.03 +/- 1.67 0.000% * 0.4119% (0.87 0.02 0.02) = 0.000% HA ASP- 86 - QG GLU- 14 25.21 +/- 1.51 0.000% * 0.4681% (0.99 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 14 21.12 +/- 1.51 0.000% * 0.1052% (0.22 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 14 22.42 +/- 1.49 0.000% * 0.1458% (0.31 0.02 0.02) = 0.000% HB THR 77 - QG GLU- 15 22.78 +/- 1.04 0.000% * 0.1283% (0.27 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 14 25.15 +/- 1.45 0.000% * 0.1458% (0.31 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 15 21.38 +/- 1.51 0.000% * 0.0562% (0.12 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 15 24.48 +/- 1.50 0.000% * 0.1283% (0.27 0.02 0.02) = 0.000% HA TRP 87 - QG GLU- 14 23.06 +/- 1.55 0.000% * 0.0639% (0.14 0.02 0.02) = 0.000% HA LEU 104 - QB MET 11 28.33 +/- 1.77 0.000% * 0.1227% (0.26 0.02 0.02) = 0.000% T HA ASP- 44 - QB MET 11 25.14 +/- 1.37 0.000% * 0.0575% (0.12 0.02 0.02) = 0.000% HA ASP- 86 - QB MET 11 32.76 +/- 1.94 0.000% * 0.1519% (0.32 0.02 0.02) = 0.000% HA ILE 103 - QB MET 11 27.63 +/- 1.69 0.000% * 0.0341% (0.07 0.02 0.02) = 0.000% HB THR 77 - QB MET 11 31.11 +/- 2.03 0.000% * 0.0473% (0.10 0.02 0.02) = 0.000% HA SER 85 - QB MET 11 33.25 +/- 1.88 0.000% * 0.0473% (0.10 0.02 0.02) = 0.000% HA TRP 87 - QB MET 11 30.71 +/- 1.74 0.000% * 0.0207% (0.04 0.02 0.02) = 0.000% Distance limit 4.25 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 = 0.893, support = 3.31, residual support = 46.8: * O T HB3 GLU- 14 - QG GLU- 14 2.31 +/- 0.13 62.169% * 74.1278% (1.00 3.31 47.07) = 84.508% kept O T HG3 MET 11 - QB MET 11 2.52 +/- 0.10 37.086% * 22.7725% (0.31 3.31 45.17) = 15.487% kept T HB3 GLU- 14 - QG GLU- 15 5.48 +/- 0.83 0.693% * 0.3941% (0.88 0.02 1.53) = 0.005% T HG3 MET 11 - QG GLU- 14 10.09 +/- 1.46 0.017% * 0.4237% (0.95 0.02 0.02) = 0.000% T HG3 MET 11 - QG GLU- 15 11.38 +/- 1.92 0.007% * 0.3728% (0.83 0.02 0.02) = 0.000% T HB3 GLU- 14 - QB MET 11 9.32 +/- 1.03 0.018% * 0.1454% (0.32 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 15 11.19 +/- 1.41 0.006% * 0.1918% (0.43 0.02 0.02) = 0.000% HB2 LEU 40 - QG GLU- 14 15.66 +/- 1.60 0.001% * 0.2180% (0.49 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 15 17.36 +/- 1.15 0.000% * 0.3418% (0.76 0.02 0.02) = 0.000% HB3 MET 96 - QG GLU- 14 19.42 +/- 1.49 0.000% * 0.3885% (0.87 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 15 17.82 +/- 0.83 0.000% * 0.1096% (0.24 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLU- 14 18.96 +/- 1.47 0.000% * 0.1245% (0.28 0.02 0.02) = 0.000% HB2 LEU 40 - QB MET 11 20.97 +/- 2.11 0.000% * 0.0708% (0.16 0.02 0.02) = 0.000% HB3 MET 96 - QB MET 11 27.30 +/- 1.31 0.000% * 0.1261% (0.28 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 14 25.31 +/- 1.52 0.000% * 0.0691% (0.15 0.02 0.02) = 0.000% T HB2 MET 92 - QG GLU- 15 24.68 +/- 0.93 0.000% * 0.0608% (0.14 0.02 0.02) = 0.000% HB3 PRO 58 - QB MET 11 26.17 +/- 1.66 0.000% * 0.0404% (0.09 0.02 0.02) = 0.000% HB2 MET 92 - QB MET 11 33.89 +/- 1.60 0.000% * 0.0224% (0.05 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.997, support = 2.18, residual support = 9.36: * O T QG GLU- 15 - HA GLU- 15 2.54 +/- 0.55 92.078% * 42.6389% (1.00 2.12 10.15) = 90.846% kept T QG GLU- 14 - HA GLU- 15 4.61 +/- 0.86 7.449% * 53.0882% (0.97 2.74 1.53) = 9.151% kept HB3 PHE 72 - HA GLU- 15 8.13 +/- 1.12 0.344% * 0.3707% (0.92 0.02 0.02) = 0.003% HB3 PHE 72 - HA LEU 40 10.26 +/- 0.30 0.035% * 0.2998% (0.75 0.02 0.02) = 0.000% T QG GLU- 15 - HA LEU 40 11.70 +/- 1.47 0.016% * 0.3247% (0.81 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 15 11.72 +/- 0.96 0.016% * 0.2916% (0.73 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 15 13.49 +/- 0.39 0.007% * 0.3936% (0.98 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LEU 40 13.32 +/- 0.32 0.007% * 0.3183% (0.79 0.02 0.02) = 0.000% T QG GLU- 14 - HA LEU 40 15.92 +/- 1.68 0.004% * 0.3134% (0.78 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLU- 15 13.46 +/- 0.87 0.008% * 0.0795% (0.20 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASN 35 13.26 +/- 1.68 0.007% * 0.0745% (0.19 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 40 15.48 +/- 0.60 0.003% * 0.1709% (0.43 0.02 0.02) = 0.000% HB3 PHE 72 - HA ASN 35 15.00 +/- 0.39 0.004% * 0.0687% (0.17 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASN 35 16.81 +/- 1.96 0.003% * 0.0719% (0.18 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 40 19.36 +/- 0.80 0.001% * 0.2817% (0.70 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 40 15.51 +/- 0.43 0.003% * 0.0643% (0.16 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 15 19.66 +/- 0.58 0.001% * 0.2113% (0.53 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASN 35 12.53 +/- 0.20 0.011% * 0.0147% (0.04 0.02 0.02) = 0.000% T QB MET 11 - HA LEU 40 21.41 +/- 1.90 0.001% * 0.2358% (0.59 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 15 22.82 +/- 1.51 0.000% * 0.3483% (0.87 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ASN 35 17.97 +/- 0.42 0.001% * 0.0730% (0.18 0.02 0.02) = 0.000% T QB MET 11 - HA ASN 35 21.13 +/- 2.29 0.001% * 0.0541% (0.13 0.02 0.02) = 0.000% QG GLN 90 - HA ASN 35 21.25 +/- 1.12 0.000% * 0.0646% (0.16 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASN 35 22.69 +/- 0.70 0.000% * 0.0392% (0.10 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 40 24.52 +/- 0.41 0.000% * 0.0439% (0.11 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 15 26.95 +/- 0.91 0.000% * 0.0543% (0.14 0.02 0.02) = 0.000% HG3 MET 92 - HA ASN 35 28.87 +/- 0.69 0.000% * 0.0101% (0.03 0.02 0.02) = 0.000% Distance limit 3.49 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 = 3.12, residual support = 10.2: * O T QB GLU- 15 - HA GLU- 15 2.41 +/- 0.15 89.061% * 91.8790% (1.00 3.12 10.15) = 99.993% kept HB3 GLU- 100 - HA ASN 35 4.53 +/- 1.41 10.056% * 0.0243% (0.04 0.02 0.02) = 0.003% T HB2 GLN 17 - HA GLU- 15 6.13 +/- 0.15 0.358% * 0.5885% (1.00 0.02 0.76) = 0.003% HB ILE 19 - HA GLU- 15 6.89 +/- 0.49 0.180% * 0.3332% (0.57 0.02 0.02) = 0.001% T HB3 PRO 68 - HA GLU- 15 9.39 +/- 2.27 0.056% * 0.4712% (0.80 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 40 7.51 +/- 0.82 0.116% * 0.1060% (0.18 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 15 9.42 +/- 1.09 0.034% * 0.2419% (0.41 0.02 0.02) = 0.000% T QB GLU- 15 - HA LEU 40 11.89 +/- 1.73 0.008% * 0.4759% (0.81 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 15 11.14 +/- 1.63 0.013% * 0.2865% (0.49 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLU- 15 9.44 +/- 1.01 0.035% * 0.1031% (0.18 0.02 0.02) = 0.000% T HB3 PRO 68 - HA LEU 40 12.96 +/- 0.74 0.004% * 0.3811% (0.65 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 40 10.21 +/- 0.67 0.017% * 0.0833% (0.14 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 40 12.51 +/- 0.24 0.005% * 0.2694% (0.46 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 40 13.10 +/- 1.48 0.005% * 0.2317% (0.39 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 40 12.41 +/- 0.82 0.005% * 0.1957% (0.33 0.02 0.02) = 0.000% T HB2 GLN 17 - HA LEU 40 16.00 +/- 0.60 0.001% * 0.4759% (0.81 0.02 0.02) = 0.000% HB2 GLN 30 - HA ASN 35 9.50 +/- 0.37 0.025% * 0.0191% (0.03 0.02 0.02) = 0.000% QB GLU- 114 - HA LEU 40 15.66 +/- 0.49 0.001% * 0.3079% (0.52 0.02 0.02) = 0.000% HG3 GLN 30 - HA ASN 35 11.39 +/- 0.67 0.008% * 0.0449% (0.08 0.02 0.02) = 0.000% QB GLU- 15 - HA ASN 35 13.69 +/- 1.75 0.003% * 0.1091% (0.19 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 15 18.57 +/- 1.02 0.000% * 0.5567% (0.95 0.02 0.02) = 0.000% HB ILE 19 - HA ASN 35 14.43 +/- 0.45 0.002% * 0.0618% (0.10 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 40 20.08 +/- 0.53 0.000% * 0.4502% (0.76 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LEU 40 21.10 +/- 0.84 0.000% * 0.4717% (0.80 0.02 0.02) = 0.000% HB ILE 119 - HA LEU 40 15.94 +/- 0.46 0.001% * 0.0833% (0.14 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ASN 35 16.92 +/- 0.68 0.001% * 0.1032% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLU- 15 18.84 +/- 2.09 0.000% * 0.1310% (0.22 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 15 22.34 +/- 0.76 0.000% * 0.3807% (0.65 0.02 0.02) = 0.000% HB3 PRO 68 - HA ASN 35 17.83 +/- 0.58 0.001% * 0.0874% (0.15 0.02 0.02) = 0.000% HB2 GLN 17 - HA ASN 35 19.78 +/- 0.61 0.000% * 0.1091% (0.19 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 15 26.81 +/- 0.79 0.000% * 0.5833% (0.99 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 15 20.39 +/- 0.59 0.000% * 0.1031% (0.18 0.02 0.02) = 0.000% HG2 PRO 68 - HA ASN 35 18.59 +/- 1.16 0.000% * 0.0531% (0.09 0.02 0.02) = 0.000% QB GLU- 114 - HA ASN 35 21.21 +/- 0.50 0.000% * 0.0706% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ASN 35 27.15 +/- 0.96 0.000% * 0.1081% (0.18 0.02 0.02) = 0.000% HB ILE 119 - HA ASN 35 23.32 +/- 0.48 0.000% * 0.0191% (0.03 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.986, support = 2.19, residual support = 9.4: * O T HA GLU- 15 - QG GLU- 15 2.54 +/- 0.55 83.624% * 30.0515% (1.00 2.12 10.15) = 88.805% kept T HA GLU- 15 - QG GLU- 14 4.61 +/- 0.86 5.806% * 34.1121% (0.88 2.74 1.53) = 6.998% kept HA SER 13 - QG GLU- 14 4.94 +/- 0.63 3.586% * 32.6128% (0.88 2.62 6.73) = 4.132% kept HA SER 13 - QG GLU- 15 5.60 +/- 1.47 6.130% * 0.2830% (1.00 0.02 0.02) = 0.061% HA GLN 17 - QG GLU- 15 6.97 +/- 0.47 0.287% * 0.1602% (0.57 0.02 0.76) = 0.002% HA SER 13 - QB MET 11 6.59 +/- 0.54 0.367% * 0.0682% (0.24 0.02 0.02) = 0.001% HA GLN 17 - QG GLU- 14 8.10 +/- 1.12 0.109% * 0.1410% (0.50 0.02 0.02) = 0.001% HA SER 37 - QG GLU- 15 10.41 +/- 1.59 0.030% * 0.1602% (0.57 0.02 0.02) = 0.000% T HA LEU 40 - QG GLU- 15 11.70 +/- 1.47 0.013% * 0.2677% (0.95 0.02 0.02) = 0.000% HA SER 37 - QG GLU- 14 14.43 +/- 2.25 0.008% * 0.1410% (0.50 0.02 0.02) = 0.000% T HA GLU- 15 - QB MET 11 11.72 +/- 0.96 0.012% * 0.0682% (0.24 0.02 0.02) = 0.000% T HA LEU 40 - QG GLU- 14 15.92 +/- 1.68 0.003% * 0.2356% (0.83 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 15 16.10 +/- 0.78 0.002% * 0.2824% (1.00 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 15 13.26 +/- 1.68 0.006% * 0.0630% (0.22 0.02 0.02) = 0.000% HA PRO 58 - QG GLU- 14 16.89 +/- 1.53 0.001% * 0.2485% (0.88 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 15 13.49 +/- 1.52 0.005% * 0.0383% (0.14 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 15 17.10 +/- 1.40 0.002% * 0.0965% (0.34 0.02 0.02) = 0.000% T HA ASN 35 - QG GLU- 14 16.81 +/- 1.96 0.002% * 0.0554% (0.20 0.02 0.02) = 0.000% HA GLN 17 - QB MET 11 15.51 +/- 1.25 0.003% * 0.0386% (0.14 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 15 19.03 +/- 0.91 0.001% * 0.1831% (0.65 0.02 0.02) = 0.000% HA THR 46 - QG GLU- 14 18.88 +/- 1.56 0.001% * 0.1611% (0.57 0.02 0.02) = 0.000% HA SER 37 - QB MET 11 16.83 +/- 2.75 0.002% * 0.0386% (0.14 0.02 0.02) = 0.000% HA LYS+ 99 - QG GLU- 14 17.47 +/- 1.77 0.001% * 0.0337% (0.12 0.02 0.02) = 0.000% HA LEU 123 - QG GLU- 14 21.06 +/- 1.07 0.000% * 0.0849% (0.30 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 15 20.13 +/- 0.74 0.000% * 0.0706% (0.25 0.02 0.02) = 0.000% T HA LEU 40 - QB MET 11 21.41 +/- 1.90 0.000% * 0.0645% (0.23 0.02 0.02) = 0.000% HA ILE 56 - QG GLU- 14 21.03 +/- 1.46 0.000% * 0.0621% (0.22 0.02 0.02) = 0.000% HA PRO 58 - QB MET 11 24.42 +/- 1.61 0.000% * 0.0681% (0.24 0.02 0.02) = 0.000% T HA ASN 35 - QB MET 11 21.13 +/- 2.29 0.000% * 0.0152% (0.05 0.02 0.02) = 0.000% HA LEU 123 - QB MET 11 25.69 +/- 2.30 0.000% * 0.0233% (0.08 0.02 0.02) = 0.000% HA THR 46 - QB MET 11 27.62 +/- 1.76 0.000% * 0.0441% (0.16 0.02 0.02) = 0.000% HA LYS+ 99 - QB MET 11 22.91 +/- 1.84 0.000% * 0.0092% (0.03 0.02 0.02) = 0.000% HA ILE 56 - QB MET 11 29.05 +/- 1.57 0.000% * 0.0170% (0.06 0.02 0.02) = 0.000% Distance limit 3.84 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 = 83.5: * O T HB2 GLN 17 - HA GLN 17 2.55 +/- 0.06 99.299% * 96.8891% (1.00 4.00 83.54) = 99.997% kept T QB GLU- 15 - HA GLN 17 6.67 +/- 0.21 0.321% * 0.4844% (1.00 0.02 0.76) = 0.002% T HB3 PRO 68 - HA GLN 17 8.71 +/- 2.41 0.169% * 0.3879% (0.80 0.02 0.02) = 0.001% HB ILE 19 - HA GLN 17 7.79 +/- 0.30 0.127% * 0.2743% (0.57 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLN 17 9.56 +/- 1.97 0.065% * 0.2358% (0.49 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLN 17 12.51 +/- 0.86 0.008% * 0.1992% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HA GLN 17 12.25 +/- 0.60 0.008% * 0.0848% (0.18 0.02 0.02) = 0.000% QB GLU- 114 - HA GLN 17 18.96 +/- 0.73 0.001% * 0.3134% (0.65 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 17 15.93 +/- 0.66 0.002% * 0.0848% (0.18 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLN 17 21.20 +/- 0.71 0.000% * 0.4583% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLN 17 22.51 +/- 0.85 0.000% * 0.4802% (0.99 0.02 0.02) = 0.000% HB3 GLU- 100 - HA GLN 17 20.91 +/- 1.32 0.000% * 0.1079% (0.22 0.02 0.02) = 0.000% Distance limit 3.11 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 = 83.5: * O T QG GLN 17 - HA GLN 17 2.95 +/- 0.51 99.704% * 97.6147% (0.76 4.31 83.54) = 99.999% kept T HB VAL 70 - HA GLN 17 8.86 +/- 1.01 0.281% * 0.4947% (0.84 0.02 0.02) = 0.001% HB2 MET 96 - HA GLN 17 15.71 +/- 0.45 0.006% * 0.5870% (0.99 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 17 17.73 +/- 0.99 0.003% * 0.3353% (0.57 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 17 19.72 +/- 0.97 0.002% * 0.3831% (0.65 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 17 18.46 +/- 0.66 0.003% * 0.2020% (0.34 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLN 17 21.14 +/- 0.44 0.001% * 0.3831% (0.65 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.205, support = 3.64, residual support = 53.3: * O T HA GLN 17 - HB2 GLN 17 2.55 +/- 0.06 41.087% * 61.7938% (0.24 4.00 83.54) = 58.810% kept O T HA GLU- 15 - QB GLU- 15 2.41 +/- 0.15 58.004% * 30.6532% (0.15 3.12 10.15) = 41.184% kept HA SER 13 - QB GLU- 15 5.59 +/- 0.45 0.410% * 0.1963% (0.15 0.02 0.02) = 0.002% T HA GLN 17 - HB3 PRO 68 8.71 +/- 2.41 0.074% * 0.7752% (0.61 0.02 0.02) = 0.001% T HA GLN 17 - QB GLU- 15 6.67 +/- 0.21 0.128% * 0.3468% (0.27 0.02 0.76) = 0.001% T HA GLU- 15 - HB2 GLN 17 6.13 +/- 0.15 0.217% * 0.1749% (0.14 0.02 0.76) = 0.001% T HA GLU- 15 - HB3 PRO 68 9.39 +/- 2.27 0.033% * 0.4389% (0.34 0.02 0.02) = 0.000% HA SER 37 - QB GLU- 15 10.72 +/- 1.90 0.011% * 0.3468% (0.27 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 68 13.20 +/- 2.92 0.004% * 0.4389% (0.34 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 17 10.99 +/- 0.74 0.007% * 0.1749% (0.14 0.02 0.02) = 0.000% HA PRO 58 - HB2 GLN 17 11.34 +/- 0.88 0.006% * 0.1626% (0.13 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 68 14.66 +/- 0.71 0.001% * 0.7752% (0.61 0.02 0.02) = 0.000% T HA LEU 40 - HB3 PRO 68 12.96 +/- 0.74 0.003% * 0.2909% (0.23 0.02 0.02) = 0.000% T HA LEU 40 - QB GLU- 15 11.89 +/- 1.73 0.005% * 0.1302% (0.10 0.02 0.02) = 0.000% HA VAL 42 - HB3 PRO 68 14.57 +/- 0.50 0.001% * 0.4702% (0.37 0.02 0.02) = 0.000% HA VAL 42 - QB GLU- 15 12.87 +/- 1.22 0.003% * 0.2103% (0.16 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 17 13.55 +/- 0.41 0.002% * 0.1874% (0.15 0.02 0.02) = 0.000% HA PRO 58 - HB3 PRO 68 15.67 +/- 0.90 0.001% * 0.4078% (0.32 0.02 0.02) = 0.000% HA THR 46 - HB2 GLN 17 15.56 +/- 0.84 0.001% * 0.3062% (0.24 0.02 0.02) = 0.000% HA PRO 58 - QB GLU- 15 15.90 +/- 0.61 0.001% * 0.1825% (0.14 0.02 0.02) = 0.000% HA SER 37 - HB2 GLN 17 18.49 +/- 0.87 0.000% * 0.3090% (0.24 0.02 0.02) = 0.000% T HA LEU 40 - HB2 GLN 17 16.00 +/- 0.60 0.001% * 0.1160% (0.09 0.02 0.02) = 0.000% HA THR 46 - QB GLU- 15 19.21 +/- 0.59 0.000% * 0.3437% (0.27 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 68 22.86 +/- 0.92 0.000% * 0.7683% (0.60 0.02 0.02) = 0.000% Distance limit 3.45 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 = 83.5: * O T QG GLN 17 - HB2 GLN 17 2.37 +/- 0.05 98.610% * 88.4947% (0.18 4.31 83.54) = 99.991% kept T QG GLN 17 - QB GLU- 15 5.20 +/- 0.62 1.109% * 0.4606% (0.21 0.02 0.76) = 0.006% T HB VAL 70 - HB3 PRO 68 7.48 +/- 0.68 0.120% * 1.1252% (0.51 0.02 0.02) = 0.002% T QG GLN 17 - HB3 PRO 68 9.01 +/- 2.19 0.073% * 1.0295% (0.46 0.02 0.02) = 0.001% T HB VAL 70 - QB GLU- 15 8.58 +/- 1.51 0.068% * 0.5034% (0.23 0.02 0.02) = 0.000% T HB VAL 70 - HB2 GLN 17 11.10 +/- 0.93 0.011% * 0.4485% (0.20 0.02 0.02) = 0.000% T HG2 GLU- 100 - QB GLU- 15 15.20 +/- 2.07 0.002% * 0.3899% (0.18 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB3 PRO 68 17.14 +/- 1.15 0.001% * 0.8715% (0.39 0.02 0.02) = 0.000% HB2 MET 96 - QB GLU- 15 16.39 +/- 1.18 0.001% * 0.5973% (0.27 0.02 0.02) = 0.000% HB2 MET 96 - HB3 PRO 68 19.09 +/- 0.51 0.000% * 1.3352% (0.60 0.02 0.02) = 0.000% HB2 MET 96 - HB2 GLN 17 16.58 +/- 0.48 0.001% * 0.5322% (0.24 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLN 17 16.58 +/- 1.09 0.001% * 0.3040% (0.14 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 PRO 68 18.64 +/- 1.22 0.000% * 0.4595% (0.21 0.02 0.02) = 0.000% T HB2 GLU- 25 - QB GLU- 15 17.91 +/- 0.97 0.001% * 0.3899% (0.18 0.02 0.02) = 0.000% HB3 ASP- 76 - QB GLU- 15 19.41 +/- 0.73 0.000% * 0.3412% (0.15 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB2 GLN 17 20.18 +/- 0.46 0.000% * 0.3473% (0.16 0.02 0.02) = 0.000% HB2 ASP- 105 - QB GLU- 15 19.09 +/- 1.21 0.000% * 0.2056% (0.09 0.02 0.02) = 0.000% T HG2 GLU- 100 - HB2 GLN 17 21.36 +/- 0.88 0.000% * 0.3473% (0.16 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 PRO 68 25.37 +/- 1.53 0.000% * 0.7627% (0.34 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 GLN 17 20.23 +/- 0.65 0.000% * 0.1831% (0.08 0.02 0.02) = 0.000% T HB2 GLU- 25 - HB3 PRO 68 26.43 +/- 1.43 0.000% * 0.8715% (0.39 0.02 0.02) = 0.000% Distance limit 2.71 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 = 0.748, support = 4.14, residual support = 79.4: * O T HA GLN 17 - QG GLN 17 2.95 +/- 0.51 64.254% * 89.0179% (0.76 4.31 83.54) = 95.003% kept HA GLU- 15 - QG GLN 17 4.03 +/- 1.06 34.068% * 8.8281% (0.43 0.76 0.76) = 4.995% kept HA SER 13 - QG GLN 17 8.40 +/- 1.09 0.232% * 0.2337% (0.43 0.02 0.02) = 0.001% HA LEU 40 - HB VAL 70 6.50 +/- 0.63 0.944% * 0.0317% (0.06 0.02 32.76) = 0.000% T HA GLN 17 - HB VAL 70 8.86 +/- 1.01 0.135% * 0.0845% (0.16 0.02 0.02) = 0.000% HA VAL 42 - HB VAL 70 7.65 +/- 0.29 0.218% * 0.0513% (0.09 0.02 1.24) = 0.000% HA PRO 58 - QG GLN 17 11.41 +/- 1.22 0.019% * 0.2172% (0.40 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 17 12.49 +/- 0.69 0.014% * 0.2503% (0.46 0.02 0.02) = 0.000% HA GLU- 15 - HB VAL 70 9.82 +/- 1.27 0.073% * 0.0479% (0.09 0.02 0.02) = 0.000% HA SER 37 - QG GLN 17 15.49 +/- 1.61 0.005% * 0.4128% (0.76 0.02 0.02) = 0.000% HA THR 46 - QG GLN 17 15.14 +/- 0.58 0.004% * 0.4091% (0.76 0.02 0.02) = 0.000% HA SER 37 - HB VAL 70 12.18 +/- 0.48 0.015% * 0.0845% (0.16 0.02 0.02) = 0.000% HA LEU 40 - QG GLN 17 14.04 +/- 1.05 0.008% * 0.1549% (0.29 0.02 0.02) = 0.000% HA PRO 58 - HB VAL 70 14.07 +/- 0.72 0.006% * 0.0445% (0.08 0.02 0.02) = 0.000% HA SER 13 - HB VAL 70 15.72 +/- 1.78 0.004% * 0.0479% (0.09 0.02 0.02) = 0.000% HA THR 46 - HB VAL 70 18.30 +/- 0.52 0.001% * 0.0838% (0.16 0.02 0.02) = 0.000% Distance limit 3.51 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 = 83.5: * O T HB2 GLN 17 - QG GLN 17 2.37 +/- 0.05 97.889% * 96.4483% (0.76 4.31 83.54) = 99.993% kept T QB GLU- 15 - QG GLN 17 5.20 +/- 0.62 1.100% * 0.4472% (0.76 0.02 0.76) = 0.005% HB ILE 19 - QG GLN 17 6.53 +/- 1.46 0.476% * 0.2532% (0.43 0.02 0.02) = 0.001% T HB3 PRO 68 - QG GLN 17 9.01 +/- 2.19 0.072% * 0.3581% (0.61 0.02 0.02) = 0.000% T HB3 PRO 68 - HB VAL 70 7.48 +/- 0.68 0.119% * 0.0734% (0.13 0.02 0.02) = 0.000% HG2 PRO 68 - HB VAL 70 7.49 +/- 1.09 0.159% * 0.0446% (0.08 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLN 17 10.17 +/- 1.81 0.029% * 0.2177% (0.37 0.02 0.02) = 0.000% T QB GLU- 15 - HB VAL 70 8.58 +/- 1.51 0.068% * 0.0916% (0.16 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLN 17 10.46 +/- 2.01 0.023% * 0.1839% (0.31 0.02 0.02) = 0.000% HB2 GLN 30 - QG GLN 17 10.66 +/- 1.69 0.019% * 0.0783% (0.13 0.02 0.02) = 0.000% T HB2 GLN 17 - HB VAL 70 11.10 +/- 0.93 0.011% * 0.0916% (0.16 0.02 0.02) = 0.000% HB ILE 19 - HB VAL 70 10.66 +/- 0.65 0.013% * 0.0519% (0.09 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLN 17 17.98 +/- 1.74 0.001% * 0.4230% (0.72 0.02 0.02) = 0.000% HG3 GLN 30 - HB VAL 70 12.99 +/- 0.65 0.004% * 0.0377% (0.06 0.02 0.02) = 0.000% HB2 GLN 30 - HB VAL 70 11.33 +/- 0.51 0.009% * 0.0160% (0.03 0.02 0.02) = 0.000% QB GLU- 114 - QG GLN 17 18.87 +/- 0.71 0.000% * 0.2893% (0.49 0.02 0.02) = 0.000% QB GLU- 114 - HB VAL 70 15.61 +/- 0.58 0.001% * 0.0593% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG GLN 17 22.14 +/- 0.95 0.000% * 0.4433% (0.76 0.02 0.02) = 0.000% HB ILE 119 - QG GLN 17 16.70 +/- 0.96 0.001% * 0.0783% (0.13 0.02 0.02) = 0.000% T HB3 GLU- 100 - HB VAL 70 13.60 +/- 1.13 0.003% * 0.0204% (0.03 0.02 0.02) = 0.000% HB ILE 119 - HB VAL 70 12.85 +/- 0.57 0.004% * 0.0160% (0.03 0.02 0.02) = 0.000% T HB3 GLU- 100 - QG GLN 17 19.49 +/- 1.68 0.000% * 0.0996% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB VAL 70 20.39 +/- 0.82 0.000% * 0.0908% (0.16 0.02 0.02) = 0.000% T HB3 GLU- 25 - HB VAL 70 22.09 +/- 0.69 0.000% * 0.0867% (0.15 0.02 0.02) = 0.000% Distance limit 2.54 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 = 3.71, residual support = 77.4: * O T HB VAL 18 - HA VAL 18 2.72 +/- 0.35 99.790% * 98.3302% (1.00 3.71 77.43) = 99.999% kept HB2 LEU 67 - HA VAL 18 8.02 +/- 0.66 0.185% * 0.4757% (0.90 0.02 0.02) = 0.001% HB2 LEU 40 - HA VAL 18 12.01 +/- 0.93 0.016% * 0.1810% (0.34 0.02 0.02) = 0.000% HG3 PRO 58 - HA VAL 18 14.71 +/- 0.32 0.005% * 0.2582% (0.49 0.02 0.02) = 0.000% HB2 LEU 115 - HA VAL 18 16.53 +/- 0.56 0.003% * 0.2791% (0.53 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA VAL 18 19.81 +/- 0.45 0.001% * 0.4757% (0.90 0.02 0.02) = 0.000% Distance limit 3.55 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 = 4.28, residual support = 77.4: * O T QG1 VAL 18 - HA VAL 18 2.54 +/- 0.15 99.098% * 98.1534% (1.00 4.28 77.43) = 99.996% kept QD1 LEU 71 - HA VAL 18 6.93 +/- 1.15 0.707% * 0.3835% (0.84 0.02 0.02) = 0.003% T QG1 VAL 70 - HA VAL 18 8.77 +/- 0.87 0.098% * 0.4500% (0.98 0.02 0.02) = 0.000% HB3 LEU 63 - HA VAL 18 8.45 +/- 0.69 0.090% * 0.3154% (0.69 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 18 13.49 +/- 0.84 0.005% * 0.3835% (0.84 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 18 16.33 +/- 0.47 0.002% * 0.2235% (0.49 0.02 0.02) = 0.000% QG1 VAL 108 - HA VAL 18 17.35 +/- 0.68 0.001% * 0.0909% (0.20 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.00 A, kept. Peak 72 (0.75, 4.00, 62.64 ppm): 7 chemical-shift based assignments, quality = 0.954, support = 4.03, residual support = 67.9: * O T QG2 VAL 18 - HA VAL 18 2.57 +/- 0.49 80.073% * 54.6598% (1.00 3.96 77.43) = 83.330% kept QD1 ILE 19 - HA VAL 18 4.39 +/- 1.38 19.725% * 44.3848% (0.73 4.42 20.28) = 16.669% kept QG1 VAL 43 - HA VAL 18 8.34 +/- 0.59 0.122% * 0.2552% (0.92 0.02 0.02) = 0.001% QG2 THR 46 - HA VAL 18 9.71 +/- 0.46 0.036% * 0.2709% (0.98 0.02 0.02) = 0.000% T QG1 VAL 41 - HA VAL 18 10.13 +/- 0.50 0.033% * 0.2112% (0.76 0.02 0.02) = 0.000% T QD2 LEU 104 - HA VAL 18 14.81 +/- 0.62 0.003% * 0.1565% (0.57 0.02 0.02) = 0.000% HG LEU 31 - HA VAL 18 13.19 +/- 0.73 0.006% * 0.0615% (0.22 0.02 0.02) = 0.000% Distance limit 3.04 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 = 3.71, residual support = 77.4: * O T HA VAL 18 - HB VAL 18 2.72 +/- 0.35 99.969% * 96.7392% (1.00 3.71 77.43) = 100.000% kept HA VAL 70 - HB VAL 18 11.51 +/- 1.33 0.018% * 0.3585% (0.69 0.02 0.02) = 0.000% HA SER 48 - HB VAL 18 15.40 +/- 0.70 0.004% * 0.3790% (0.73 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 18 17.16 +/- 1.25 0.002% * 0.4937% (0.95 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 18 17.39 +/- 0.96 0.002% * 0.5207% (1.00 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 18 16.71 +/- 1.14 0.002% * 0.3585% (0.69 0.02 0.02) = 0.000% HD2 PRO 52 - HB VAL 18 16.61 +/- 0.74 0.002% * 0.1451% (0.28 0.02 0.02) = 0.000% HB2 SER 82 - HB VAL 18 21.86 +/- 0.77 0.000% * 0.5173% (0.99 0.02 0.02) = 0.000% HA GLN 32 - HB VAL 18 18.86 +/- 1.30 0.001% * 0.2340% (0.45 0.02 0.02) = 0.000% HA ALA 88 - HB VAL 18 21.56 +/- 0.84 0.000% * 0.2540% (0.49 0.02 0.02) = 0.000% Distance limit 3.79 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 = 77.4: * O T QG1 VAL 18 - HB VAL 18 2.11 +/- 0.01 99.910% * 97.7146% (1.00 3.44 77.43) = 100.000% kept QD1 LEU 71 - HB VAL 18 8.96 +/- 1.24 0.034% * 0.4746% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - HB VAL 18 8.59 +/- 1.24 0.035% * 0.3903% (0.69 0.02 0.02) = 0.000% QG1 VAL 70 - HB VAL 18 10.00 +/- 1.47 0.018% * 0.5569% (0.98 0.02 0.02) = 0.000% QD1 LEU 123 - HB VAL 18 13.42 +/- 1.36 0.002% * 0.4746% (0.84 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 18 17.46 +/- 1.65 0.000% * 0.2766% (0.49 0.02 0.02) = 0.000% QG1 VAL 108 - HB VAL 18 16.90 +/- 1.00 0.000% * 0.1124% (0.20 0.02 0.02) = 0.000% Distance limit 2.90 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 = 77.4: * O T QG2 VAL 18 - HB VAL 18 2.12 +/- 0.01 99.593% * 97.4364% (1.00 3.18 77.43) = 99.998% kept QD1 ILE 19 - HB VAL 18 6.04 +/- 1.09 0.359% * 0.4451% (0.73 0.02 20.28) = 0.002% QG2 THR 46 - HB VAL 18 8.73 +/- 0.44 0.021% * 0.6008% (0.98 0.02 0.02) = 0.000% QG1 VAL 43 - HB VAL 18 9.37 +/- 1.31 0.020% * 0.5658% (0.92 0.02 0.02) = 0.000% T QG1 VAL 41 - HB VAL 18 11.77 +/- 1.30 0.004% * 0.4684% (0.76 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 18 15.99 +/- 1.55 0.001% * 0.3470% (0.57 0.02 0.02) = 0.000% HG LEU 31 - HB VAL 18 15.03 +/- 1.30 0.001% * 0.1365% (0.22 0.02 0.02) = 0.000% Distance limit 2.85 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 = 4.28, residual support = 77.4: * O T HA VAL 18 - QG1 VAL 18 2.54 +/- 0.15 99.931% * 97.1606% (1.00 4.28 77.43) = 100.000% kept T HA VAL 70 - QG1 VAL 18 10.05 +/- 0.68 0.029% * 0.3122% (0.69 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 18 11.43 +/- 0.49 0.014% * 0.3300% (0.73 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 18 13.35 +/- 0.82 0.005% * 0.4534% (1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 18 13.85 +/- 0.91 0.004% * 0.4299% (0.95 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 18 14.32 +/- 0.53 0.003% * 0.3122% (0.69 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 18 12.81 +/- 0.59 0.007% * 0.1264% (0.28 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 18 16.38 +/- 0.68 0.002% * 0.4504% (0.99 0.02 0.02) = 0.000% HA GLN 32 - QG1 VAL 18 14.87 +/- 0.96 0.003% * 0.2037% (0.45 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 18 16.41 +/- 0.41 0.001% * 0.2212% (0.49 0.02 0.02) = 0.000% Distance limit 3.35 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 = 77.4: * O T HB VAL 18 - QG1 VAL 18 2.11 +/- 0.01 99.961% * 98.2026% (1.00 3.44 77.43) = 100.000% kept HB2 LEU 67 - QG1 VAL 18 8.49 +/- 0.69 0.027% * 0.5121% (0.90 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 18 11.11 +/- 0.45 0.005% * 0.2779% (0.49 0.02 0.02) = 0.000% HB2 LEU 40 - QG1 VAL 18 11.62 +/- 1.06 0.004% * 0.1948% (0.34 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 18 12.83 +/- 0.56 0.002% * 0.3004% (0.53 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 18 14.40 +/- 0.42 0.001% * 0.5121% (0.90 0.02 0.02) = 0.000% Distance limit 2.91 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 = 3.81, residual support = 77.4: * O T QG2 VAL 18 - QG1 VAL 18 2.00 +/- 0.06 98.784% * 97.8501% (1.00 3.81 77.43) = 99.995% kept QD1 ILE 19 - QG1 VAL 18 4.77 +/- 0.81 0.962% * 0.3733% (0.73 0.02 20.28) = 0.004% QG2 THR 46 - QG1 VAL 18 5.96 +/- 0.39 0.150% * 0.5039% (0.98 0.02 0.02) = 0.001% QG1 VAL 43 - QG1 VAL 18 6.76 +/- 0.79 0.087% * 0.4745% (0.92 0.02 0.02) = 0.000% T QG1 VAL 41 - QG1 VAL 18 9.32 +/- 0.80 0.011% * 0.3928% (0.76 0.02 0.02) = 0.000% T QD2 LEU 104 - QG1 VAL 18 13.07 +/- 0.92 0.001% * 0.2910% (0.57 0.02 0.02) = 0.000% HG LEU 31 - QG1 VAL 18 11.28 +/- 0.96 0.004% * 0.1144% (0.22 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 = 3.95, residual support = 77.4: * O T HA VAL 18 - QG2 VAL 18 2.57 +/- 0.49 97.958% * 93.8759% (1.00 3.96 77.43) = 99.995% kept HA VAL 70 - QG1 VAL 41 6.03 +/- 0.22 0.930% * 0.2492% (0.52 0.02 2.72) = 0.003% HA LYS+ 33 - QG1 VAL 41 7.34 +/- 0.17 0.291% * 0.3432% (0.72 0.02 0.02) = 0.001% HA GLN 32 - QG1 VAL 41 6.76 +/- 0.28 0.473% * 0.1626% (0.34 0.02 0.02) = 0.001% HA GLU- 29 - QG1 VAL 41 9.37 +/- 0.26 0.066% * 0.3620% (0.76 0.02 0.02) = 0.000% T HA VAL 18 - QG1 VAL 41 10.13 +/- 0.50 0.052% * 0.3628% (0.76 0.02 0.02) = 0.000% HA VAL 70 - QG2 VAL 18 9.49 +/- 0.54 0.050% * 0.3261% (0.69 0.02 0.02) = 0.000% HA SER 48 - QG2 VAL 18 12.73 +/- 0.73 0.013% * 0.3447% (0.73 0.02 0.02) = 0.000% HA VAL 70 - QD2 LEU 104 9.31 +/- 0.43 0.083% * 0.0501% (0.11 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 18 13.02 +/- 0.45 0.009% * 0.3261% (0.69 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 18 15.00 +/- 0.52 0.004% * 0.4737% (1.00 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 18 14.71 +/- 0.43 0.005% * 0.4491% (0.95 0.02 0.02) = 0.000% HB2 SER 82 - QG1 VAL 41 15.51 +/- 0.85 0.003% * 0.3596% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 VAL 18 13.32 +/- 0.79 0.009% * 0.1320% (0.28 0.02 0.02) = 0.000% HA ALA 88 - QG1 VAL 41 14.90 +/- 0.42 0.004% * 0.1766% (0.37 0.02 0.02) = 0.000% HA LYS+ 33 - QD2 LEU 104 13.20 +/- 0.53 0.009% * 0.0690% (0.15 0.02 0.02) = 0.000% HA GLN 32 - QG2 VAL 18 16.06 +/- 0.47 0.003% * 0.2128% (0.45 0.02 0.02) = 0.000% HB2 SER 82 - QG2 VAL 18 18.43 +/- 0.82 0.001% * 0.4705% (0.99 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 41 16.76 +/- 0.26 0.002% * 0.2492% (0.52 0.02 0.02) = 0.000% HA GLN 32 - QD2 LEU 104 12.28 +/- 0.72 0.014% * 0.0327% (0.07 0.02 0.02) = 0.000% T HA VAL 18 - QD2 LEU 104 14.81 +/- 0.62 0.005% * 0.0729% (0.15 0.02 0.02) = 0.000% HA ALA 88 - QG2 VAL 18 17.77 +/- 0.59 0.001% * 0.2311% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - QD2 LEU 104 15.77 +/- 0.71 0.003% * 0.0728% (0.15 0.02 0.02) = 0.000% HA GLN 116 - QD2 LEU 104 14.94 +/- 0.49 0.004% * 0.0501% (0.11 0.02 0.02) = 0.000% HA SER 48 - QG1 VAL 41 19.91 +/- 0.41 0.001% * 0.2634% (0.55 0.02 0.02) = 0.000% HA ALA 88 - QD2 LEU 104 15.53 +/- 0.57 0.003% * 0.0355% (0.07 0.02 0.02) = 0.000% HB2 SER 82 - QD2 LEU 104 19.26 +/- 0.82 0.001% * 0.0723% (0.15 0.02 0.02) = 0.000% HD2 PRO 52 - QG1 VAL 41 20.46 +/- 0.56 0.001% * 0.1009% (0.21 0.02 0.02) = 0.000% HA SER 48 - QD2 LEU 104 23.54 +/- 0.51 0.000% * 0.0530% (0.11 0.02 0.02) = 0.000% HD2 PRO 52 - QD2 LEU 104 22.34 +/- 0.56 0.000% * 0.0203% (0.04 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 82 (1.96, 0.75, 22.78 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 3.18, residual support = 77.4: * O T HB VAL 18 - QG2 VAL 18 2.12 +/- 0.01 99.216% * 95.8084% (1.00 3.18 77.43) = 99.998% kept HB2 LEU 40 - QG1 VAL 41 5.19 +/- 0.11 0.462% * 0.1571% (0.26 0.02 18.21) = 0.001% HB2 LEU 67 - QG2 VAL 18 6.94 +/- 0.68 0.098% * 0.5405% (0.90 0.02 0.02) = 0.001% HB2 LEU 40 - QD2 LEU 104 6.30 +/- 0.63 0.183% * 0.0316% (0.05 0.02 0.02) = 0.000% HB2 LEU 67 - QG1 VAL 41 9.70 +/- 0.60 0.011% * 0.4131% (0.69 0.02 0.02) = 0.000% HG3 PRO 58 - QG2 VAL 18 9.78 +/- 0.21 0.010% * 0.2934% (0.49 0.02 0.02) = 0.000% T HB VAL 18 - QG1 VAL 41 11.77 +/- 1.30 0.004% * 0.4606% (0.76 0.02 0.02) = 0.000% HB2 LEU 40 - QG2 VAL 18 11.18 +/- 0.76 0.005% * 0.2056% (0.34 0.02 0.02) = 0.000% HB2 LEU 115 - QG2 VAL 18 12.13 +/- 0.53 0.003% * 0.3171% (0.53 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG2 VAL 18 14.15 +/- 0.43 0.001% * 0.5405% (0.90 0.02 0.02) = 0.000% HB2 LEU 67 - QD2 LEU 104 11.76 +/- 1.02 0.004% * 0.0831% (0.14 0.02 0.02) = 0.000% HB2 LEU 115 - QG1 VAL 41 15.92 +/- 0.37 0.001% * 0.2423% (0.40 0.02 0.02) = 0.000% T HB VAL 18 - QD2 LEU 104 15.99 +/- 1.55 0.001% * 0.0926% (0.15 0.02 0.02) = 0.000% HB2 LEU 115 - QD2 LEU 104 14.78 +/- 0.53 0.001% * 0.0487% (0.08 0.02 0.02) = 0.000% HG3 PRO 58 - QG1 VAL 41 18.99 +/- 0.21 0.000% * 0.2242% (0.37 0.02 0.02) = 0.000% HB3 ARG+ 54 - QG1 VAL 41 22.79 +/- 0.28 0.000% * 0.4131% (0.69 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 104 19.97 +/- 0.45 0.000% * 0.0451% (0.07 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 104 24.06 +/- 0.40 0.000% * 0.0831% (0.14 0.02 0.02) = 0.000% Distance limit 2.81 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 = 0.985, support = 3.75, residual support = 76.3: * O T QG1 VAL 18 - QG2 VAL 18 2.00 +/- 0.06 86.699% * 86.8156% (1.00 3.81 77.43) = 98.518% kept O T HB3 LEU 104 - QD2 LEU 104 2.79 +/- 0.13 12.167% * 9.2816% (0.07 5.44 218.67) = 1.478% QD1 LEU 71 - QG1 VAL 41 4.74 +/- 0.63 0.734% * 0.2911% (0.64 0.02 2.75) = 0.003% QG1 VAL 70 - QG1 VAL 41 6.08 +/- 0.38 0.118% * 0.3416% (0.75 0.02 2.72) = 0.001% HB3 LEU 63 - QG2 VAL 18 6.41 +/- 0.75 0.102% * 0.3133% (0.69 0.02 0.02) = 0.000% QD1 LEU 71 - QG2 VAL 18 7.74 +/- 1.04 0.039% * 0.3809% (0.84 0.02 0.02) = 0.000% QG1 VAL 70 - QG2 VAL 18 8.06 +/- 0.72 0.024% * 0.4470% (0.98 0.02 0.02) = 0.000% T HB3 LEU 104 - QG1 VAL 41 7.34 +/- 0.28 0.036% * 0.1697% (0.37 0.02 0.02) = 0.000% T QG1 VAL 18 - QG1 VAL 41 9.32 +/- 0.80 0.010% * 0.3485% (0.76 0.02 0.02) = 0.000% QG1 VAL 70 - QD2 LEU 104 7.36 +/- 0.68 0.042% * 0.0687% (0.15 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 10.53 +/- 0.68 0.004% * 0.3809% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 10.17 +/- 0.52 0.005% * 0.2394% (0.52 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 12.41 +/- 0.63 0.002% * 0.2911% (0.64 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 104 9.92 +/- 0.76 0.007% * 0.0585% (0.13 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 10.96 +/- 0.81 0.003% * 0.0585% (0.13 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 14.15 +/- 0.56 0.001% * 0.2220% (0.49 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 11.37 +/- 0.46 0.003% * 0.0481% (0.11 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 13.07 +/- 0.92 0.001% * 0.0701% (0.15 0.02 0.02) = 0.000% QG1 VAL 108 - QG2 VAL 18 13.58 +/- 0.73 0.001% * 0.0903% (0.20 0.02 0.02) = 0.000% QG1 VAL 108 - QG1 VAL 41 13.92 +/- 0.64 0.001% * 0.0690% (0.15 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 104 12.92 +/- 0.25 0.001% * 0.0139% (0.03 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 = 129.2: * O T HB ILE 19 - HA ILE 19 3.00 +/- 0.01 97.433% * 97.7862% (1.00 4.75 129.25) = 99.994% kept HB2 GLN 17 - HA ILE 19 5.62 +/- 0.22 2.320% * 0.2332% (0.57 0.02 0.02) = 0.006% QB GLU- 15 - HA ILE 19 8.36 +/- 0.43 0.219% * 0.2332% (0.57 0.02 0.02) = 0.001% HG2 PRO 68 - HA ILE 19 15.49 +/- 1.22 0.006% * 0.4083% (0.99 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA ILE 19 14.83 +/- 0.69 0.007% * 0.3148% (0.76 0.02 0.02) = 0.000% HB3 PRO 68 - HA ILE 19 14.34 +/- 1.93 0.011% * 0.0917% (0.22 0.02 0.02) = 0.000% QB GLU- 114 - HA ILE 19 20.44 +/- 0.62 0.001% * 0.4083% (0.99 0.02 0.02) = 0.000% HG3 PRO 58 - HA ILE 19 17.68 +/- 0.37 0.002% * 0.1693% (0.41 0.02 0.02) = 0.000% HB2 LEU 115 - HA ILE 19 20.05 +/- 0.54 0.001% * 0.1546% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA ILE 19 23.82 +/- 0.71 0.000% * 0.2005% (0.49 0.02 0.02) = 0.000% Distance limit 3.40 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 = 129.2: * O T HG12 ILE 19 - HA ILE 19 3.48 +/- 0.18 92.076% * 97.4591% (1.00 5.31 129.25) = 99.982% kept HB3 LYS+ 74 - HA ILE 19 5.58 +/- 0.36 6.108% * 0.2077% (0.57 0.02 7.40) = 0.014% T HG LEU 73 - HA ILE 19 7.22 +/- 0.59 1.378% * 0.1251% (0.34 0.02 4.59) = 0.002% QB ALA 61 - HA ILE 19 9.31 +/- 0.39 0.264% * 0.3182% (0.87 0.02 0.02) = 0.001% T HG LEU 80 - HA ILE 19 12.87 +/- 1.11 0.043% * 0.3595% (0.98 0.02 0.02) = 0.000% HB3 LEU 67 - HA ILE 19 12.56 +/- 1.09 0.052% * 0.2664% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - HA ILE 19 13.97 +/- 1.32 0.027% * 0.2803% (0.76 0.02 0.02) = 0.000% QG LYS+ 66 - HA ILE 19 14.15 +/- 0.64 0.021% * 0.1930% (0.53 0.02 0.02) = 0.000% QB ALA 110 - HA ILE 19 16.55 +/- 0.55 0.008% * 0.3636% (0.99 0.02 0.02) = 0.000% QB LEU 98 - HA ILE 19 14.36 +/- 0.32 0.019% * 0.1132% (0.31 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ILE 19 22.31 +/- 0.91 0.001% * 0.2225% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ILE 19 22.98 +/- 0.91 0.001% * 0.0915% (0.25 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.03 A, kept. Peak 88 (1.25, 4.18, 60.49 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 129.2: * O T HG13 ILE 19 - HA ILE 19 2.31 +/- 0.32 99.694% * 97.5158% (1.00 4.75 129.25) = 99.999% kept T HG LEU 71 - HA ILE 19 8.52 +/- 1.19 0.179% * 0.3684% (0.90 0.02 0.02) = 0.001% HG2 LYS+ 74 - HA ILE 19 8.00 +/- 0.60 0.089% * 0.3792% (0.92 0.02 7.40) = 0.000% QG2 THR 39 - HA ILE 19 10.95 +/- 0.52 0.012% * 0.3431% (0.84 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 19 10.52 +/- 0.35 0.019% * 0.0914% (0.22 0.02 0.02) = 0.000% T QG2 ILE 56 - HA ILE 19 13.03 +/- 0.34 0.005% * 0.1542% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 19 18.10 +/- 1.14 0.001% * 0.3886% (0.95 0.02 0.02) = 0.000% QB ALA 91 - HA ILE 19 18.60 +/- 0.35 0.001% * 0.3431% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 19 20.37 +/- 0.65 0.000% * 0.2326% (0.57 0.02 0.02) = 0.000% HG12 ILE 89 - HA ILE 19 18.13 +/- 0.28 0.001% * 0.1024% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA ILE 19 24.00 +/- 0.58 0.000% * 0.0813% (0.20 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.01 A, kept. Peak 89 (0.74, 4.18, 60.49 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.88, residual support = 129.2: * T QD1 ILE 19 - HA ILE 19 2.86 +/- 0.23 96.719% * 98.5788% (1.00 4.88 129.25) = 99.990% kept QG2 VAL 18 - HA ILE 19 5.22 +/- 0.40 3.086% * 0.2932% (0.73 0.02 20.28) = 0.009% QG2 THR 46 - HA ILE 19 9.52 +/- 0.46 0.080% * 0.3373% (0.84 0.02 0.02) = 0.000% QG1 VAL 43 - HA ILE 19 9.62 +/- 0.66 0.081% * 0.1965% (0.49 0.02 0.02) = 0.000% QG1 VAL 41 - HA ILE 19 11.53 +/- 0.32 0.024% * 0.1246% (0.31 0.02 0.02) = 0.000% QD2 LEU 104 - HA ILE 19 17.16 +/- 0.54 0.002% * 0.3897% (0.97 0.02 0.02) = 0.000% QD1 LEU 98 - HA ILE 19 14.11 +/- 0.37 0.007% * 0.0799% (0.20 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.03 A, kept. Peak 90 (4.18, 2.00, 37.78 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 129.2: * O T HA ILE 19 - HB ILE 19 3.00 +/- 0.01 99.876% * 98.9808% (1.00 4.75 129.25) = 100.000% kept HA THR 26 - HB ILE 19 9.49 +/- 0.55 0.107% * 0.1040% (0.25 0.02 0.02) = 0.000% T HA GLU- 25 - HB ILE 19 13.33 +/- 0.47 0.013% * 0.3849% (0.92 0.02 0.02) = 0.000% HA CYS 53 - HB ILE 19 17.29 +/- 0.38 0.003% * 0.3739% (0.90 0.02 0.02) = 0.000% T HA SER 82 - HB ILE 19 19.25 +/- 0.67 0.001% * 0.1565% (0.38 0.02 0.02) = 0.000% Distance limit 3.96 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 = 1.0, support = 4.3, residual support = 129.2: * O T HG12 ILE 19 - HB ILE 19 2.39 +/- 0.21 94.981% * 96.8778% (1.00 4.30 129.25) = 99.991% kept T HG LEU 73 - HB ILE 19 4.45 +/- 0.64 4.587% * 0.1537% (0.34 0.02 4.59) = 0.008% HB3 LYS+ 74 - HB ILE 19 6.17 +/- 0.39 0.377% * 0.2552% (0.57 0.02 7.40) = 0.001% QB ALA 61 - HB ILE 19 10.24 +/- 0.26 0.017% * 0.3910% (0.87 0.02 0.02) = 0.000% T HG LEU 80 - HB ILE 19 11.70 +/- 1.04 0.010% * 0.4418% (0.98 0.02 0.02) = 0.000% T HB3 LEU 67 - HB ILE 19 11.35 +/- 1.02 0.012% * 0.3273% (0.73 0.02 0.02) = 0.000% HB2 LEU 80 - HB ILE 19 12.87 +/- 1.23 0.005% * 0.3445% (0.76 0.02 0.02) = 0.000% QB LEU 98 - HB ILE 19 11.85 +/- 0.32 0.007% * 0.1391% (0.31 0.02 0.02) = 0.000% QG LYS+ 66 - HB ILE 19 14.16 +/- 0.61 0.002% * 0.2371% (0.53 0.02 0.02) = 0.000% QB ALA 110 - HB ILE 19 16.54 +/- 0.53 0.001% * 0.4467% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB ILE 19 20.54 +/- 0.94 0.000% * 0.2734% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB ILE 19 20.13 +/- 0.90 0.000% * 0.1124% (0.25 0.02 0.02) = 0.000% Distance limit 3.26 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 = 129.2: * O T HG13 ILE 19 - HB ILE 19 2.88 +/- 0.16 96.992% * 97.0649% (1.00 4.00 129.25) = 99.987% kept T HG LEU 71 - HB ILE 19 6.04 +/- 1.26 2.460% * 0.4353% (0.90 0.02 0.02) = 0.011% T HG2 LYS+ 74 - HB ILE 19 8.28 +/- 0.59 0.203% * 0.4480% (0.92 0.02 7.40) = 0.001% QG2 THR 39 - HB ILE 19 9.10 +/- 0.48 0.107% * 0.4054% (0.84 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 19 8.09 +/- 0.34 0.215% * 0.1081% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB ILE 19 15.41 +/- 1.12 0.005% * 0.4591% (0.95 0.02 0.02) = 0.000% QG2 ILE 56 - HB ILE 19 13.15 +/- 0.31 0.011% * 0.1821% (0.38 0.02 0.02) = 0.000% QB ALA 91 - HB ILE 19 18.10 +/- 0.36 0.002% * 0.4054% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB ILE 19 17.69 +/- 0.61 0.002% * 0.2748% (0.57 0.02 0.02) = 0.000% HG12 ILE 89 - HB ILE 19 16.51 +/- 0.41 0.003% * 0.1210% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB ILE 19 23.42 +/- 0.49 0.000% * 0.0960% (0.20 0.02 0.02) = 0.000% Distance limit 3.49 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 = 4.13, residual support = 129.2: * O T QD1 ILE 19 - HB ILE 19 2.64 +/- 0.36 98.464% * 98.3237% (1.00 4.13 129.25) = 99.995% kept QG2 VAL 18 - HB ILE 19 5.82 +/- 0.23 1.111% * 0.3458% (0.73 0.02 20.28) = 0.004% QG1 VAL 43 - HB ILE 19 7.57 +/- 0.68 0.290% * 0.2318% (0.49 0.02 0.02) = 0.001% QG2 THR 46 - HB ILE 19 10.10 +/- 0.43 0.042% * 0.3978% (0.84 0.02 0.02) = 0.000% QG1 VAL 41 - HB ILE 19 9.11 +/- 0.31 0.076% * 0.1470% (0.31 0.02 0.02) = 0.000% QD2 LEU 104 - HB ILE 19 14.97 +/- 0.53 0.004% * 0.4596% (0.97 0.02 0.02) = 0.000% QD1 LEU 98 - HB ILE 19 11.96 +/- 0.33 0.014% * 0.0942% (0.20 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.10 A, kept. Peak 95 (4.18, 1.42, 27.25 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 129.2: * O T HA ILE 19 - HG12 ILE 19 3.48 +/- 0.18 96.266% * 98.1593% (1.00 5.31 129.25) = 99.996% kept T HA ILE 19 - HG LEU 73 7.22 +/- 0.59 1.430% * 0.1207% (0.33 0.02 4.59) = 0.002% HA GLU- 25 - HG LEU 80 8.52 +/- 0.91 0.612% * 0.1399% (0.38 0.02 0.02) = 0.001% HA SER 82 - HG LEU 80 8.07 +/- 0.92 0.840% * 0.0569% (0.15 0.02 0.31) = 0.001% HA THR 26 - HG12 ILE 19 10.00 +/- 0.60 0.198% * 0.0921% (0.25 0.02 0.02) = 0.000% HA THR 26 - HG LEU 80 9.30 +/- 0.58 0.293% * 0.0378% (0.10 0.02 0.02) = 0.000% HA GLU- 25 - HG12 ILE 19 14.23 +/- 0.52 0.022% * 0.3410% (0.92 0.02 0.02) = 0.000% T HA ILE 19 - HG LEU 80 12.87 +/- 1.11 0.045% * 0.1515% (0.41 0.02 0.02) = 0.000% HA THR 26 - HG LEU 73 9.75 +/- 0.47 0.215% * 0.0301% (0.08 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 73 12.34 +/- 0.42 0.051% * 0.1114% (0.30 0.02 0.02) = 0.000% HA CYS 53 - HG12 ILE 19 19.11 +/- 0.60 0.004% * 0.3313% (0.90 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 80 17.43 +/- 1.08 0.007% * 0.1359% (0.37 0.02 0.02) = 0.000% HA CYS 53 - HG LEU 73 17.22 +/- 0.31 0.007% * 0.1082% (0.29 0.02 0.02) = 0.000% HA SER 82 - HG LEU 73 17.17 +/- 0.72 0.007% * 0.0453% (0.12 0.02 0.02) = 0.000% HA SER 82 - HG12 ILE 19 21.22 +/- 0.72 0.002% * 0.1387% (0.38 0.02 0.02) = 0.000% Distance limit 3.76 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 = 4.3, residual support = 129.2: * O T HB ILE 19 - HG12 ILE 19 2.39 +/- 0.21 94.796% * 95.5241% (1.00 4.30 129.25) = 99.991% kept T HB ILE 19 - HG LEU 73 4.45 +/- 0.64 4.572% * 0.1451% (0.33 0.02 4.59) = 0.007% QB GLU- 15 - HG12 ILE 19 6.38 +/- 0.76 0.321% * 0.2516% (0.57 0.02 0.02) = 0.001% HB2 GLN 17 - HG12 ILE 19 6.91 +/- 0.72 0.198% * 0.2516% (0.57 0.02 0.02) = 0.001% HB3 GLU- 25 - HG LEU 80 9.36 +/- 1.10 0.037% * 0.1393% (0.31 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 73 9.88 +/- 1.21 0.026% * 0.0822% (0.18 0.02 0.02) = 0.000% T HB ILE 19 - HG LEU 80 11.70 +/- 1.04 0.010% * 0.1823% (0.41 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 73 10.60 +/- 0.56 0.016% * 0.0822% (0.18 0.02 0.02) = 0.000% HG2 PRO 68 - HG12 ILE 19 14.31 +/- 1.45 0.002% * 0.4405% (0.99 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 19 14.22 +/- 0.94 0.003% * 0.3396% (0.76 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 19 12.95 +/- 2.17 0.005% * 0.0989% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 73 13.39 +/- 0.57 0.003% * 0.1109% (0.25 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 73 15.33 +/- 0.39 0.002% * 0.1439% (0.32 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 73 16.83 +/- 0.75 0.001% * 0.1439% (0.32 0.02 0.02) = 0.000% QB GLU- 114 - HG12 ILE 19 20.93 +/- 0.87 0.000% * 0.4405% (0.99 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 80 17.77 +/- 1.13 0.001% * 0.1032% (0.23 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 80 19.39 +/- 1.11 0.000% * 0.1807% (0.41 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 73 14.55 +/- 0.91 0.002% * 0.0323% (0.07 0.02 0.02) = 0.000% QB GLU- 15 - HG LEU 80 18.11 +/- 1.10 0.001% * 0.1032% (0.23 0.02 0.02) = 0.000% HG3 PRO 58 - HG12 ILE 19 19.73 +/- 0.63 0.000% * 0.1827% (0.41 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 73 17.61 +/- 0.52 0.001% * 0.0545% (0.12 0.02 0.02) = 0.000% HB2 LEU 115 - HG12 ILE 19 21.14 +/- 0.82 0.000% * 0.1668% (0.38 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 73 18.82 +/- 0.25 0.000% * 0.0597% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 73 20.78 +/- 0.93 0.000% * 0.0706% (0.16 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 80 20.97 +/- 1.20 0.000% * 0.0684% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG12 ILE 19 24.97 +/- 0.87 0.000% * 0.2163% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG LEU 80 22.18 +/- 1.10 0.000% * 0.0887% (0.20 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 80 25.17 +/- 1.21 0.000% * 0.1807% (0.41 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 80 22.63 +/- 1.26 0.000% * 0.0749% (0.17 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 80 24.50 +/- 1.48 0.000% * 0.0406% (0.09 0.02 0.02) = 0.000% Distance limit 3.23 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 = 4.3, residual support = 129.2: * O T HG13 ILE 19 - HG12 ILE 19 1.75 +/- 0.00 99.239% * 95.0303% (1.00 4.30 129.25) = 99.998% kept T HG LEU 71 - HG12 ILE 19 5.65 +/- 1.08 0.280% * 0.3965% (0.90 0.02 0.02) = 0.001% T HG LEU 71 - HG LEU 73 5.33 +/- 1.17 0.291% * 0.1295% (0.29 0.02 0.02) = 0.000% T HG13 ILE 19 - HG LEU 73 7.09 +/- 0.79 0.033% * 0.1444% (0.33 0.02 4.59) = 0.000% QB ALA 34 - HG LEU 73 5.62 +/- 0.33 0.097% * 0.0321% (0.07 0.02 0.02) = 0.000% QG2 THR 39 - HG12 ILE 19 8.65 +/- 0.89 0.008% * 0.3693% (0.84 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 73 7.81 +/- 0.42 0.013% * 0.1206% (0.27 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG LEU 80 9.34 +/- 1.58 0.007% * 0.1674% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 74 - HG12 ILE 19 10.36 +/- 0.72 0.003% * 0.4081% (0.92 0.02 7.40) = 0.000% HG2 LYS+ 74 - HG LEU 73 8.75 +/- 0.59 0.007% * 0.1333% (0.30 0.02 39.05) = 0.000% QB ALA 34 - HG12 ILE 19 8.28 +/- 0.53 0.010% * 0.0984% (0.22 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 80 10.03 +/- 1.20 0.004% * 0.0452% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 73 11.94 +/- 1.04 0.001% * 0.1366% (0.31 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 80 12.32 +/- 0.78 0.001% * 0.1515% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG12 ILE 19 15.75 +/- 1.12 0.000% * 0.4182% (0.95 0.02 0.02) = 0.000% T HG13 ILE 19 - HG LEU 80 14.06 +/- 1.08 0.000% * 0.1813% (0.41 0.02 0.02) = 0.000% T HG LEU 71 - HG LEU 80 15.05 +/- 1.60 0.000% * 0.1626% (0.37 0.02 0.02) = 0.000% QG2 ILE 56 - HG12 ILE 19 14.70 +/- 0.54 0.000% * 0.1659% (0.38 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 73 12.49 +/- 0.45 0.001% * 0.0542% (0.12 0.02 0.02) = 0.000% QB ALA 34 - HG LEU 80 12.42 +/- 0.73 0.001% * 0.0404% (0.09 0.02 0.02) = 0.000% QG2 ILE 56 - HG LEU 80 13.67 +/- 0.93 0.000% * 0.0681% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG12 ILE 19 17.30 +/- 0.74 0.000% * 0.2503% (0.57 0.02 0.02) = 0.000% QG2 THR 39 - HG LEU 80 16.27 +/- 0.63 0.000% * 0.1515% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 73 15.12 +/- 0.62 0.000% * 0.0817% (0.18 0.02 0.02) = 0.000% HG12 ILE 89 - HG LEU 73 13.30 +/- 0.64 0.001% * 0.0360% (0.08 0.02 0.02) = 0.000% QB ALA 91 - HG LEU 73 16.42 +/- 0.58 0.000% * 0.1206% (0.27 0.02 0.02) = 0.000% QB ALA 91 - HG12 ILE 19 19.98 +/- 0.36 0.000% * 0.3693% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG LEU 80 20.02 +/- 1.50 0.000% * 0.1715% (0.39 0.02 0.02) = 0.000% HG12 ILE 89 - HG12 ILE 19 18.71 +/- 0.55 0.000% * 0.1102% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG LEU 80 22.87 +/- 0.96 0.000% * 0.1027% (0.23 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 80 21.86 +/- 1.55 0.000% * 0.0359% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG12 ILE 19 25.37 +/- 0.79 0.000% * 0.0875% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG LEU 73 21.26 +/- 0.77 0.000% * 0.0286% (0.06 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 = 4.2, residual support = 129.2: * O T QD1 ILE 19 - HG12 ILE 19 2.16 +/- 0.01 93.418% * 96.8379% (1.00 4.20 129.25) = 99.994% kept QG1 VAL 43 - HG LEU 73 4.02 +/- 0.80 5.479% * 0.0734% (0.16 0.02 8.22) = 0.004% T QD1 ILE 19 - HG LEU 73 5.56 +/- 0.76 0.483% * 0.1508% (0.33 0.02 4.59) = 0.001% QG2 VAL 18 - HG12 ILE 19 6.60 +/- 0.45 0.125% * 0.3352% (0.73 0.02 20.28) = 0.000% QG1 VAL 41 - HG LEU 73 5.88 +/- 0.40 0.244% * 0.0465% (0.10 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 73 7.14 +/- 0.36 0.075% * 0.1095% (0.24 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 80 8.46 +/- 0.87 0.032% * 0.1582% (0.34 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 80 7.92 +/- 0.98 0.048% * 0.0922% (0.20 0.02 0.02) = 0.000% QG1 VAL 43 - HG12 ILE 19 9.14 +/- 0.76 0.018% * 0.2247% (0.49 0.02 0.02) = 0.000% QG1 VAL 41 - HG12 ILE 19 9.70 +/- 0.49 0.012% * 0.1425% (0.31 0.02 0.02) = 0.000% QG2 THR 46 - HG12 ILE 19 11.79 +/- 0.46 0.004% * 0.3856% (0.84 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 73 8.29 +/- 0.52 0.031% * 0.0298% (0.06 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 73 10.52 +/- 0.44 0.007% * 0.1259% (0.27 0.02 0.02) = 0.000% T QD1 ILE 19 - HG LEU 80 11.63 +/- 0.84 0.004% * 0.1893% (0.41 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 73 11.61 +/- 0.64 0.004% * 0.1455% (0.32 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 80 12.59 +/- 1.11 0.003% * 0.1375% (0.30 0.02 0.02) = 0.000% QD2 LEU 104 - HG12 ILE 19 15.70 +/- 0.66 0.001% * 0.4455% (0.97 0.02 0.02) = 0.000% T QD1 LEU 98 - HG LEU 80 10.88 +/- 1.00 0.007% * 0.0375% (0.08 0.02 0.02) = 0.000% QG1 VAL 41 - HG LEU 80 12.13 +/- 0.87 0.003% * 0.0584% (0.13 0.02 0.02) = 0.000% T QD1 LEU 98 - HG12 ILE 19 13.27 +/- 0.43 0.002% * 0.0914% (0.20 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 80 16.87 +/- 1.17 0.000% * 0.1827% (0.40 0.02 0.02) = 0.000% Distance limit 2.93 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 = 129.2: * O T HA ILE 19 - HG13 ILE 19 2.31 +/- 0.32 99.784% * 98.7774% (1.00 4.75 129.25) = 100.000% kept T HA ILE 19 - HG LEU 71 8.52 +/- 1.19 0.180% * 0.0596% (0.14 0.02 0.02) = 0.000% HA THR 26 - HG13 ILE 19 10.85 +/- 0.51 0.018% * 0.1037% (0.25 0.02 0.02) = 0.000% HA GLU- 25 - HG13 ILE 19 15.15 +/- 0.43 0.002% * 0.3841% (0.92 0.02 0.02) = 0.000% T HA CYS 53 - HG13 ILE 19 18.47 +/- 0.59 0.001% * 0.3731% (0.90 0.02 0.02) = 0.000% HA THR 26 - HG LEU 71 11.28 +/- 1.29 0.012% * 0.0149% (0.04 0.02 0.02) = 0.000% HA GLU- 25 - HG LEU 71 14.59 +/- 1.27 0.002% * 0.0551% (0.13 0.02 0.02) = 0.000% HA SER 82 - HG13 ILE 19 21.72 +/- 0.68 0.000% * 0.1562% (0.38 0.02 0.02) = 0.000% T HA CYS 53 - HG LEU 71 21.29 +/- 0.91 0.000% * 0.0535% (0.13 0.02 0.02) = 0.000% HA SER 82 - HG LEU 71 21.77 +/- 1.12 0.000% * 0.0224% (0.05 0.02 0.02) = 0.000% Distance limit 3.68 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 = 129.2: * O T HB ILE 19 - HG13 ILE 19 2.88 +/- 0.16 91.977% * 96.9516% (1.00 4.00 129.25) = 99.989% kept HB2 GLN 17 - HG13 ILE 19 5.74 +/- 0.61 1.783% * 0.2744% (0.57 0.02 0.02) = 0.005% QB GLU- 15 - HG13 ILE 19 6.62 +/- 0.47 0.712% * 0.2744% (0.57 0.02 0.02) = 0.002% T HB ILE 19 - HG LEU 71 6.04 +/- 1.26 2.372% * 0.0695% (0.14 0.02 0.02) = 0.002% QB GLU- 15 - HG LEU 71 6.45 +/- 1.59 3.017% * 0.0393% (0.08 0.02 0.02) = 0.001% HG2 PRO 68 - HG13 ILE 19 14.42 +/- 1.47 0.007% * 0.4805% (0.99 0.02 0.02) = 0.000% HB2 GLN 17 - HG LEU 71 10.45 +/- 1.23 0.050% * 0.0393% (0.08 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 19 14.96 +/- 0.85 0.005% * 0.3705% (0.76 0.02 0.02) = 0.000% HB3 PRO 68 - HG13 ILE 19 13.07 +/- 2.19 0.015% * 0.1079% (0.22 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 71 12.76 +/- 1.18 0.015% * 0.0689% (0.14 0.02 0.02) = 0.000% HB3 PRO 68 - HG LEU 71 11.58 +/- 1.74 0.037% * 0.0155% (0.03 0.02 0.02) = 0.000% QB GLU- 114 - HG13 ILE 19 21.16 +/- 0.75 0.001% * 0.4805% (0.99 0.02 0.02) = 0.000% HB3 GLU- 25 - HG LEU 71 15.39 +/- 1.44 0.005% * 0.0531% (0.11 0.02 0.02) = 0.000% HG3 PRO 58 - HG13 ILE 19 19.00 +/- 0.56 0.001% * 0.1993% (0.41 0.02 0.02) = 0.000% HB2 LEU 115 - HG13 ILE 19 21.08 +/- 0.69 0.001% * 0.1819% (0.38 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 71 19.65 +/- 0.61 0.001% * 0.0689% (0.14 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG13 ILE 19 24.99 +/- 0.76 0.000% * 0.2360% (0.49 0.02 0.02) = 0.000% HB2 LEU 115 - HG LEU 71 20.75 +/- 0.71 0.001% * 0.0261% (0.05 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 71 21.36 +/- 0.86 0.001% * 0.0286% (0.06 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG LEU 71 24.45 +/- 0.82 0.000% * 0.0338% (0.07 0.02 0.02) = 0.000% Distance limit 3.39 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 = 4.3, residual support = 129.2: * O T HG12 ILE 19 - HG13 ILE 19 1.75 +/- 0.00 99.359% * 96.3841% (1.00 4.30 129.25) = 100.000% kept T HG12 ILE 19 - HG LEU 71 5.65 +/- 1.08 0.281% * 0.0643% (0.14 0.02 0.02) = 0.000% T HG LEU 73 - HG LEU 71 5.33 +/- 1.17 0.291% * 0.0219% (0.05 0.02 0.02) = 0.000% T HG LEU 73 - HG13 ILE 19 7.09 +/- 0.79 0.033% * 0.1530% (0.34 0.02 4.59) = 0.000% HB3 LYS+ 74 - HG13 ILE 19 7.62 +/- 0.46 0.016% * 0.2539% (0.57 0.02 7.40) = 0.000% QB ALA 61 - HG13 ILE 19 10.25 +/- 0.53 0.003% * 0.3890% (0.87 0.02 0.02) = 0.000% HB3 LEU 67 - HG13 ILE 19 11.74 +/- 0.98 0.001% * 0.3256% (0.73 0.02 0.02) = 0.000% HB3 LEU 67 - HG LEU 71 8.95 +/- 0.89 0.007% * 0.0467% (0.10 0.02 0.02) = 0.000% T HG LEU 80 - HG13 ILE 19 14.06 +/- 1.08 0.000% * 0.4396% (0.98 0.02 0.02) = 0.000% QG LYS+ 66 - HG13 ILE 19 14.06 +/- 0.75 0.000% * 0.2359% (0.53 0.02 0.02) = 0.000% HB2 LEU 80 - HG13 ILE 19 15.24 +/- 1.24 0.000% * 0.3427% (0.76 0.02 0.02) = 0.000% QB LEU 98 - HG LEU 71 9.58 +/- 0.62 0.004% * 0.0198% (0.04 0.02 0.02) = 0.000% QB LEU 98 - HG13 ILE 19 14.05 +/- 0.52 0.000% * 0.1384% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG LEU 71 11.64 +/- 1.16 0.001% * 0.0364% (0.08 0.02 0.02) = 0.000% QB ALA 110 - HG13 ILE 19 17.90 +/- 0.63 0.000% * 0.4445% (0.99 0.02 0.02) = 0.000% QB ALA 61 - HG LEU 71 12.83 +/- 0.83 0.001% * 0.0558% (0.12 0.02 0.02) = 0.000% T HG LEU 80 - HG LEU 71 15.05 +/- 1.60 0.000% * 0.0630% (0.14 0.02 0.02) = 0.000% QG LYS+ 66 - HG LEU 71 13.94 +/- 0.82 0.000% * 0.0338% (0.08 0.02 0.02) = 0.000% HB2 LEU 80 - HG LEU 71 16.27 +/- 1.45 0.000% * 0.0491% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG13 ILE 19 22.19 +/- 1.18 0.000% * 0.2720% (0.61 0.02 0.02) = 0.000% QB ALA 110 - HG LEU 71 19.01 +/- 0.73 0.000% * 0.0637% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 121 - HG LEU 71 18.30 +/- 1.39 0.000% * 0.0390% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG LEU 71 16.39 +/- 1.41 0.000% * 0.0160% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 102 - HG13 ILE 19 22.35 +/- 1.19 0.000% * 0.1118% (0.25 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 = 4.13, residual support = 129.2: * O T QD1 ILE 19 - HG13 ILE 19 2.16 +/- 0.01 98.007% * 98.0212% (1.00 4.13 129.25) = 99.998% kept T QD1 ILE 19 - HG LEU 71 5.13 +/- 1.14 1.324% * 0.0681% (0.14 0.02 0.02) = 0.001% QG2 VAL 18 - HG13 ILE 19 6.06 +/- 0.41 0.222% * 0.3448% (0.73 0.02 20.28) = 0.001% QG1 VAL 41 - HG LEU 71 5.93 +/- 0.70 0.333% * 0.0210% (0.04 0.02 2.75) = 0.000% QG1 VAL 43 - HG13 ILE 19 9.88 +/- 0.73 0.012% * 0.2311% (0.49 0.02 0.02) = 0.000% QG2 THR 46 - HG13 ILE 19 11.31 +/- 0.54 0.005% * 0.3966% (0.84 0.02 0.02) = 0.000% QG1 VAL 43 - HG LEU 71 7.83 +/- 0.64 0.049% * 0.0331% (0.07 0.02 0.02) = 0.000% QG2 VAL 18 - HG LEU 71 8.69 +/- 0.80 0.028% * 0.0494% (0.10 0.02 0.02) = 0.000% QG1 VAL 41 - HG13 ILE 19 10.84 +/- 0.53 0.006% * 0.1465% (0.31 0.02 0.02) = 0.000% QD2 LEU 104 - HG LEU 71 11.91 +/- 0.74 0.004% * 0.0657% (0.14 0.02 0.02) = 0.000% QD2 LEU 104 - HG13 ILE 19 16.67 +/- 0.62 0.000% * 0.4582% (0.97 0.02 0.02) = 0.000% QD1 LEU 98 - HG13 ILE 19 14.16 +/- 0.43 0.001% * 0.0940% (0.20 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 71 10.70 +/- 0.44 0.007% * 0.0135% (0.03 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 71 14.37 +/- 1.11 0.001% * 0.0568% (0.12 0.02 0.02) = 0.000% Distance limit 2.98 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 = 4.88, residual support = 129.2: * T HA ILE 19 - QD1 ILE 19 2.86 +/- 0.23 99.737% * 99.0086% (1.00 4.88 129.25) = 100.000% kept HA THR 26 - QD1 ILE 19 8.56 +/- 1.23 0.236% * 0.1011% (0.25 0.02 0.02) = 0.000% HA GLU- 25 - QD1 ILE 19 12.16 +/- 1.02 0.022% * 0.3744% (0.92 0.02 0.02) = 0.000% HA CYS 53 - QD1 ILE 19 15.99 +/- 0.80 0.003% * 0.3637% (0.90 0.02 0.02) = 0.000% HA SER 82 - QD1 ILE 19 18.01 +/- 0.65 0.002% * 0.1522% (0.38 0.02 0.02) = 0.000% Distance limit 3.39 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 = 4.13, residual support = 129.2: * O T HB ILE 19 - QD1 ILE 19 2.64 +/- 0.36 95.990% * 97.4627% (1.00 4.13 129.25) = 99.989% kept QB GLU- 15 - QD1 ILE 19 5.21 +/- 0.63 2.158% * 0.2673% (0.57 0.02 0.02) = 0.006% HB2 GLN 17 - QD1 ILE 19 5.50 +/- 0.99 1.784% * 0.2673% (0.57 0.02 0.02) = 0.005% HB3 GLU- 25 - QD1 ILE 19 12.06 +/- 1.36 0.022% * 0.3608% (0.76 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 ILE 19 11.95 +/- 1.07 0.013% * 0.4679% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 19 10.78 +/- 1.29 0.030% * 0.1051% (0.22 0.02 0.02) = 0.000% QB GLU- 114 - QD1 ILE 19 17.76 +/- 1.01 0.001% * 0.4679% (0.99 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 ILE 19 16.45 +/- 1.10 0.002% * 0.1941% (0.41 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 ILE 19 17.88 +/- 1.22 0.001% * 0.1772% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 ILE 19 21.10 +/- 1.32 0.000% * 0.2298% (0.49 0.02 0.02) = 0.000% Distance limit 3.28 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 = 4.2, residual support = 129.2: * O T HG12 ILE 19 - QD1 ILE 19 2.16 +/- 0.01 99.325% * 96.8033% (1.00 4.20 129.25) = 99.999% kept T HG LEU 73 - QD1 ILE 19 5.56 +/- 0.76 0.503% * 0.1574% (0.34 0.02 4.59) = 0.001% HB3 LYS+ 74 - QD1 ILE 19 6.91 +/- 0.36 0.098% * 0.2613% (0.57 0.02 7.40) = 0.000% HB3 LEU 67 - QD1 ILE 19 9.68 +/- 1.84 0.034% * 0.3351% (0.73 0.02 0.02) = 0.000% QB ALA 61 - QD1 ILE 19 9.10 +/- 0.92 0.022% * 0.4003% (0.87 0.02 0.02) = 0.000% T HG LEU 80 - QD1 ILE 19 11.63 +/- 0.84 0.005% * 0.4523% (0.98 0.02 0.02) = 0.000% QG LYS+ 66 - QD1 ILE 19 11.97 +/- 1.17 0.004% * 0.2428% (0.53 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 19 12.66 +/- 0.95 0.003% * 0.3527% (0.76 0.02 0.02) = 0.000% T QB LEU 98 - QD1 ILE 19 11.31 +/- 0.60 0.005% * 0.1424% (0.31 0.02 0.02) = 0.000% QB ALA 110 - QD1 ILE 19 15.30 +/- 0.82 0.001% * 0.4574% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 ILE 19 18.40 +/- 1.07 0.000% * 0.2799% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 19 18.07 +/- 0.97 0.000% * 0.1151% (0.25 0.02 0.02) = 0.000% Distance limit 3.50 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 = 4.13, residual support = 129.2: * O T HG13 ILE 19 - QD1 ILE 19 2.16 +/- 0.01 98.507% * 97.1540% (1.00 4.13 129.25) = 99.994% kept T HG LEU 71 - QD1 ILE 19 5.13 +/- 1.14 1.328% * 0.4220% (0.90 0.02 0.02) = 0.006% QG2 THR 39 - QD1 ILE 19 7.54 +/- 0.76 0.065% * 0.3931% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 74 - QD1 ILE 19 8.82 +/- 0.49 0.023% * 0.4344% (0.92 0.02 7.40) = 0.000% QB ALA 34 - QD1 ILE 19 7.34 +/- 0.55 0.071% * 0.1048% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 99 - QD1 ILE 19 13.66 +/- 1.20 0.002% * 0.4452% (0.95 0.02 0.02) = 0.000% QG2 ILE 56 - QD1 ILE 19 12.39 +/- 0.76 0.003% * 0.1766% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 19 14.90 +/- 0.83 0.001% * 0.2664% (0.57 0.02 0.02) = 0.000% QB ALA 91 - QD1 ILE 19 16.89 +/- 0.53 0.000% * 0.3931% (0.84 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 ILE 19 16.01 +/- 0.54 0.001% * 0.1173% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 ILE 19 21.40 +/- 0.94 0.000% * 0.0931% (0.20 0.02 0.02) = 0.000% Distance limit 3.23 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% * 97.4600% (1.00 2.31 14.85) = 100.000% kept HB3 LEU 31 - HA ALA 20 14.68 +/- 0.65 0.001% * 0.5457% (0.65 0.02 0.02) = 0.000% QG2 VAL 107 - HA ALA 20 14.66 +/- 0.42 0.001% * 0.4776% (0.57 0.02 0.02) = 0.000% HG13 ILE 119 - HA ALA 20 17.76 +/- 0.49 0.000% * 0.5794% (0.69 0.02 0.02) = 0.000% HG13 ILE 103 - HA ALA 20 17.82 +/- 0.51 0.000% * 0.1477% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA ALA 20 23.69 +/- 0.53 0.000% * 0.6754% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA ALA 20 21.70 +/- 1.47 0.000% * 0.1142% (0.14 0.02 0.02) = 0.000% Distance limit 3.36 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 99.993% * 99.5063% (1.00 2.31 14.85) = 100.000% kept HA LEU 71 - QB ALA 20 10.51 +/- 0.21 0.007% * 0.3232% (0.38 0.02 0.02) = 0.000% HA LYS+ 102 - QB ALA 20 19.70 +/- 0.34 0.000% * 0.1704% (0.20 0.02 0.02) = 0.000% Distance limit 3.13 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 = 2.74, residual support = 28.8: * O T HB2 CYS 21 - HA CYS 21 2.96 +/- 0.10 99.983% * 99.3184% (1.00 2.74 28.80) = 100.000% kept HB2 PHE 45 - HA CYS 21 12.69 +/- 0.30 0.017% * 0.2717% (0.38 0.02 0.02) = 0.000% QE LYS+ 111 - HA CYS 21 23.39 +/- 0.82 0.000% * 0.4099% (0.57 0.02 0.02) = 0.000% Distance limit 3.13 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 = 2.5, residual support = 28.8: * O T HB3 CYS 21 - HA CYS 21 2.35 +/- 0.11 99.999% * 99.4814% (0.69 2.50 28.80) = 100.000% kept HG2 MET 96 - HA CYS 21 15.44 +/- 0.63 0.001% * 0.5186% (0.45 0.02 0.02) = 0.000% Distance limit 3.71 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 = 2.44, residual support = 28.8: * O T HB3 CYS 21 - HB2 CYS 21 1.75 +/- 0.00 99.999% * 99.4675% (0.69 2.44 28.80) = 100.000% kept HG2 MET 96 - HB2 CYS 21 12.54 +/- 0.64 0.001% * 0.5325% (0.45 0.02 0.02) = 0.000% Distance limit 2.59 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 = 2.44, residual support = 28.8: * O T HB2 CYS 21 - HB3 CYS 21 1.75 +/- 0.00 99.999% * 99.2337% (0.69 2.44 28.80) = 100.000% kept HB2 PHE 45 - HB3 CYS 21 11.89 +/- 0.39 0.001% * 0.3055% (0.26 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 CYS 21 22.78 +/- 0.80 0.000% * 0.4608% (0.39 0.02 0.02) = 0.000% Distance limit 2.61 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 = 33.6: * O T HB2 HIS 22 - HA HIS 22 2.42 +/- 0.05 99.999% * 98.5669% (0.76 2.30 33.64) = 100.000% kept HA LEU 63 - HA HIS 22 20.59 +/- 0.57 0.000% * 1.0680% (0.94 0.02 0.02) = 0.000% HA2 GLY 101 - HA HIS 22 21.19 +/- 1.97 0.000% * 0.3651% (0.32 0.02 0.02) = 0.000% Distance limit 3.70 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 = 3.45, residual support = 33.6: * O T HB3 HIS 22 - HA HIS 22 3.02 +/- 0.02 99.999% * 99.5180% (0.95 3.45 33.64) = 100.000% kept HD3 ARG+ 54 - HA HIS 22 22.60 +/- 1.00 0.001% * 0.4820% (0.79 0.02 0.02) = 0.000% Distance limit 4.23 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 = 33.6: * O T HA HIS 22 - HB2 HIS 22 2.42 +/- 0.05 99.995% * 98.2505% (0.76 2.30 33.64) = 100.000% kept HA VAL 43 - HB2 HIS 22 12.86 +/- 0.71 0.005% * 0.8543% (0.76 0.02 0.02) = 0.000% HA ASN 69 - HB2 HIS 22 23.67 +/- 0.48 0.000% * 0.8951% (0.79 0.02 0.02) = 0.000% Distance limit 3.67 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 = 33.6: * O T HB3 HIS 22 - HB2 HIS 22 1.75 +/- 0.00 100.000% * 99.6098% (0.80 4.26 33.64) = 100.000% kept HD3 ARG+ 54 - HB2 HIS 22 22.86 +/- 1.31 0.000% * 0.3902% (0.67 0.02 0.02) = 0.000% Distance limit 2.72 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 = 3.45, residual support = 33.6: * O T HA HIS 22 - HB3 HIS 22 3.02 +/- 0.02 99.983% * 98.8266% (0.95 3.45 33.64) = 100.000% kept HA VAL 43 - HB3 HIS 22 12.99 +/- 0.48 0.016% * 0.5730% (0.95 0.02 0.02) = 0.000% HA ASN 69 - HB3 HIS 22 22.88 +/- 0.55 0.001% * 0.6004% (0.99 0.02 0.02) = 0.000% Distance limit 3.71 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 = 33.6: * O T HB2 HIS 22 - HB3 HIS 22 1.75 +/- 0.00 100.000% * 99.2220% (0.80 4.26 33.64) = 100.000% kept HA LEU 63 - HB3 HIS 22 22.23 +/- 0.50 0.000% * 0.5798% (1.00 0.02 0.02) = 0.000% HA2 GLY 101 - HB3 HIS 22 23.20 +/- 1.77 0.000% * 0.1982% (0.34 0.02 0.02) = 0.000% Distance limit 2.73 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 = 18.8: * O T QG2 THR 23 - HA THR 23 2.43 +/- 0.44 99.969% * 98.3922% (0.80 3.25 18.85) = 100.000% kept QG2 THR 77 - HA THR 23 10.91 +/- 0.39 0.020% * 0.1684% (0.22 0.02 0.02) = 0.000% QB ALA 34 - HA THR 23 13.68 +/- 0.16 0.005% * 0.5060% (0.67 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 23 16.48 +/- 0.42 0.002% * 0.3919% (0.52 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 23 15.40 +/- 0.71 0.003% * 0.1349% (0.18 0.02 0.02) = 0.000% T QG2 THR 39 - HA THR 23 17.56 +/- 0.51 0.001% * 0.1349% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA THR 23 24.24 +/- 0.55 0.000% * 0.2716% (0.36 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 134 (4.83, 1.28, 21.81 ppm): 12 chemical-shift based assignments, quality = 0.645, support = 3.02, residual support = 18.8: * O T HA THR 23 - QG2 THR 23 2.43 +/- 0.44 38.459% * 77.9250% (0.80 3.25 18.85) = 70.186% kept O HB THR 23 - QG2 THR 23 2.16 +/- 0.01 61.358% * 20.7475% (0.28 2.49 18.85) = 29.814% kept HA LEU 80 - QG2 THR 23 6.08 +/- 0.75 0.151% * 0.2463% (0.41 0.02 7.45) = 0.001% HA ASP- 78 - QG2 THR 23 10.68 +/- 0.68 0.004% * 0.5939% (0.99 0.02 0.02) = 0.000% HA ASP- 78 - QB ALA 91 8.57 +/- 1.19 0.024% * 0.0624% (0.10 0.02 0.02) = 0.000% HA LEU 80 - QB ALA 91 11.97 +/- 0.62 0.002% * 0.0259% (0.04 0.02 0.02) = 0.000% T HA THR 23 - QB ALA 91 15.40 +/- 0.71 0.000% * 0.0504% (0.08 0.02 0.02) = 0.000% T HA THR 23 - QG2 THR 39 17.56 +/- 0.51 0.000% * 0.1068% (0.18 0.02 0.02) = 0.000% HB THR 23 - QG2 THR 39 17.26 +/- 0.71 0.000% * 0.0371% (0.06 0.02 0.02) = 0.000% HA LEU 80 - QG2 THR 39 18.74 +/- 0.78 0.000% * 0.0548% (0.09 0.02 0.02) = 0.000% HA ASP- 78 - QG2 THR 39 22.48 +/- 0.46 0.000% * 0.1322% (0.22 0.02 0.02) = 0.000% HB THR 23 - QB ALA 91 17.46 +/- 0.69 0.000% * 0.0175% (0.03 0.02 0.02) = 0.000% Distance limit 3.00 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 = 63.5: * O T QG1 VAL 24 - HA VAL 24 2.65 +/- 0.46 99.939% * 98.4556% (1.00 3.41 63.49) = 100.000% kept HB3 LEU 31 - HA VAL 24 9.85 +/- 0.27 0.059% * 0.2589% (0.45 0.02 0.02) = 0.000% QG1 VAL 107 - HA VAL 24 17.51 +/- 0.54 0.002% * 0.4823% (0.84 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 24 23.33 +/- 0.56 0.000% * 0.2374% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA VAL 24 27.58 +/- 1.50 0.000% * 0.5659% (0.98 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.09 A, kept. Peak 138 (3.77, 1.10, 23.10 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.41, residual support = 63.5: * O T HA VAL 24 - QG1 VAL 24 2.65 +/- 0.46 99.997% * 99.2753% (1.00 3.41 63.49) = 100.000% kept HA LYS+ 38 - QG1 VAL 24 17.52 +/- 0.56 0.002% * 0.3766% (0.65 0.02 0.02) = 0.000% HA ALA 61 - QG1 VAL 24 18.34 +/- 0.98 0.001% * 0.1296% (0.22 0.02 0.02) = 0.000% HD2 PRO 68 - QG1 VAL 24 22.33 +/- 1.02 0.000% * 0.2185% (0.38 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 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 = 5.12, residual support = 126.6: * O T HB2 GLU- 25 - HA GLU- 25 2.96 +/- 0.04 99.967% * 98.3468% (1.00 5.12 126.59) = 100.000% kept T HB2 GLU- 25 - HA SER 82 12.94 +/- 0.75 0.015% * 0.1243% (0.32 0.02 0.02) = 0.000% HB2 MET 96 - HA GLU- 25 15.69 +/- 0.46 0.005% * 0.2173% (0.57 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 25 18.12 +/- 1.67 0.002% * 0.3762% (0.98 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 82 14.55 +/- 0.28 0.007% * 0.0704% (0.18 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 25 20.97 +/- 0.41 0.001% * 0.3631% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 25 20.61 +/- 0.36 0.001% * 0.1309% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 25 19.63 +/- 0.76 0.001% * 0.0672% (0.18 0.02 0.02) = 0.000% QG GLN 17 - HA SER 82 23.14 +/- 1.19 0.000% * 0.1219% (0.32 0.02 0.02) = 0.000% HB VAL 70 - HA SER 82 25.32 +/- 0.49 0.000% * 0.1176% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 82 27.31 +/- 0.88 0.000% * 0.0424% (0.11 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 82 24.97 +/- 0.75 0.000% * 0.0218% (0.06 0.02 0.02) = 0.000% Distance limit 3.36 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 = 126.6: * O T HB3 GLU- 25 - HA GLU- 25 2.78 +/- 0.05 99.904% * 96.8331% (1.00 5.00 126.59) = 100.000% kept HG3 GLN 30 - HA GLU- 25 9.45 +/- 0.57 0.071% * 0.0966% (0.25 0.02 0.02) = 0.000% T HB ILE 19 - HA GLU- 25 13.33 +/- 0.47 0.009% * 0.2960% (0.76 0.02 0.02) = 0.000% T HB3 GLU- 25 - HA SER 82 13.37 +/- 1.28 0.009% * 0.1255% (0.32 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 25 17.70 +/- 1.05 0.002% * 0.3664% (0.95 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 25 20.44 +/- 0.32 0.001% * 0.3664% (0.95 0.02 0.02) = 0.000% T HB ILE 19 - HA SER 82 19.25 +/- 0.67 0.001% * 0.0959% (0.25 0.02 0.02) = 0.000% QB GLU- 114 - HA GLU- 25 24.76 +/- 0.62 0.000% * 0.3235% (0.84 0.02 0.02) = 0.000% QB GLU- 114 - HA SER 82 21.05 +/- 0.54 0.001% * 0.1048% (0.27 0.02 0.02) = 0.000% HG3 GLN 30 - HA SER 82 18.09 +/- 1.11 0.001% * 0.0313% (0.08 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 25 25.72 +/- 1.33 0.000% * 0.2349% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 25 26.85 +/- 0.64 0.000% * 0.2661% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA SER 82 23.70 +/- 1.04 0.000% * 0.1125% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 25 29.11 +/- 0.90 0.000% * 0.3474% (0.90 0.02 0.02) = 0.000% QB GLU- 15 - HA SER 82 24.62 +/- 0.92 0.000% * 0.1187% (0.31 0.02 0.02) = 0.000% HB2 GLN 17 - HA SER 82 25.29 +/- 0.58 0.000% * 0.1187% (0.31 0.02 0.02) = 0.000% HG2 PRO 68 - HA SER 82 31.84 +/- 0.65 0.000% * 0.0862% (0.22 0.02 0.02) = 0.000% HB3 PRO 68 - HA SER 82 31.36 +/- 0.94 0.000% * 0.0761% (0.20 0.02 0.02) = 0.000% Distance limit 3.17 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 = 126.6: * O T HG2 GLU- 25 - HA GLU- 25 2.10 +/- 0.21 99.967% * 98.9747% (1.00 4.31 126.59) = 100.000% kept HB3 TRP 87 - HA SER 82 8.47 +/- 0.14 0.029% * 0.0667% (0.15 0.02 0.02) = 0.000% T HG2 GLU- 25 - HA SER 82 12.99 +/- 0.68 0.002% * 0.1487% (0.32 0.02 0.02) = 0.000% HB3 TRP 87 - HA GLU- 25 13.80 +/- 0.35 0.001% * 0.2058% (0.45 0.02 0.02) = 0.000% HB3 PHE 95 - HA GLU- 25 20.74 +/- 0.36 0.000% * 0.1565% (0.34 0.02 0.02) = 0.000% HB3 PHE 95 - HA SER 82 19.32 +/- 0.20 0.000% * 0.0507% (0.11 0.02 0.02) = 0.000% HG3 GLN 116 - HA GLU- 25 32.86 +/- 0.61 0.000% * 0.1722% (0.38 0.02 0.02) = 0.000% HG2 GLN 116 - HA GLU- 25 31.47 +/- 0.52 0.000% * 0.1276% (0.28 0.02 0.02) = 0.000% HG3 GLN 116 - HA SER 82 29.96 +/- 0.58 0.000% * 0.0558% (0.12 0.02 0.02) = 0.000% HG2 GLN 116 - HA SER 82 29.00 +/- 0.46 0.000% * 0.0413% (0.09 0.02 0.02) = 0.000% Distance limit 3.67 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 = 126.6: * O T HG3 GLU- 25 - HA GLU- 25 3.32 +/- 0.09 99.817% * 97.5716% (1.00 3.72 126.59) = 100.000% kept HB2 GLU- 79 - HA SER 82 10.37 +/- 0.35 0.111% * 0.1030% (0.20 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 25 12.76 +/- 0.68 0.033% * 0.3180% (0.61 0.02 0.02) = 0.000% T HG3 GLU- 25 - HA SER 82 13.93 +/- 0.85 0.019% * 0.1699% (0.32 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 25 16.38 +/- 0.86 0.008% * 0.2351% (0.45 0.02 0.02) = 0.000% HG2 PRO 52 - HA SER 82 18.92 +/- 0.63 0.003% * 0.1607% (0.31 0.02 0.02) = 0.000% HG2 MET 92 - HA SER 82 17.98 +/- 1.15 0.005% * 0.0762% (0.15 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 25 25.48 +/- 0.51 0.000% * 0.4960% (0.95 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 25 24.81 +/- 0.62 0.001% * 0.2759% (0.53 0.02 0.02) = 0.000% QG GLU- 114 - HA SER 82 20.66 +/- 0.61 0.002% * 0.0894% (0.17 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 25 25.09 +/- 1.18 0.001% * 0.2351% (0.45 0.02 0.02) = 0.000% HB2 PRO 58 - HA GLU- 25 28.63 +/- 0.34 0.000% * 0.1458% (0.28 0.02 0.02) = 0.000% HG3 GLU- 36 - HA SER 82 26.07 +/- 1.08 0.000% * 0.0762% (0.15 0.02 0.02) = 0.000% HB2 PRO 58 - HA SER 82 28.04 +/- 0.31 0.000% * 0.0472% (0.09 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 3 structures by 0.10 A, kept. Peak 145 (4.18, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.12, residual support = 126.6: * O T HA GLU- 25 - HB2 GLU- 25 2.96 +/- 0.04 99.978% * 99.1423% (1.00 5.12 126.59) = 100.000% kept T HA SER 82 - HB2 GLU- 25 12.94 +/- 0.75 0.015% * 0.2347% (0.61 0.02 0.02) = 0.000% HA ILE 19 - HB2 GLU- 25 14.69 +/- 0.43 0.007% * 0.3572% (0.92 0.02 0.02) = 0.000% HA CYS 53 - HB2 GLU- 25 25.11 +/- 0.49 0.000% * 0.2658% (0.69 0.02 0.02) = 0.000% Distance limit 3.60 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 = 5.12, residual support = 126.6: * O T HB3 GLU- 25 - HB2 GLU- 25 1.75 +/- 0.00 99.996% * 97.7376% (1.00 5.12 126.59) = 100.000% kept HG3 GLN 30 - HB2 GLU- 25 10.01 +/- 0.73 0.003% * 0.0951% (0.25 0.02 0.02) = 0.000% HB ILE 19 - HB2 GLU- 25 13.46 +/- 0.49 0.001% * 0.2915% (0.76 0.02 0.02) = 0.000% T QB GLU- 15 - HB2 GLU- 25 17.91 +/- 0.97 0.000% * 0.3608% (0.95 0.02 0.02) = 0.000% T HB2 GLN 17 - HB2 GLU- 25 20.18 +/- 0.46 0.000% * 0.3608% (0.95 0.02 0.02) = 0.000% QB GLU- 114 - HB2 GLU- 25 26.09 +/- 0.64 0.000% * 0.3186% (0.84 0.02 0.02) = 0.000% T HB3 PRO 68 - HB2 GLU- 25 26.43 +/- 1.43 0.000% * 0.2314% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HB2 GLU- 25 27.65 +/- 0.70 0.000% * 0.2620% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 25 30.29 +/- 0.85 0.000% * 0.3421% (0.90 0.02 0.02) = 0.000% Distance limit 2.45 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 = 4.44, residual support = 126.6: * O T HG2 GLU- 25 - HB2 GLU- 25 2.88 +/- 0.19 99.995% * 99.3537% (1.00 4.44 126.59) = 100.000% kept HB3 TRP 87 - HB2 GLU- 25 15.41 +/- 0.31 0.004% * 0.2008% (0.45 0.02 0.02) = 0.000% HB3 PHE 95 - HB2 GLU- 25 21.98 +/- 0.39 0.001% * 0.1528% (0.34 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 GLU- 25 33.86 +/- 0.71 0.000% * 0.1681% (0.38 0.02 0.02) = 0.000% HG2 GLN 116 - HB2 GLU- 25 32.45 +/- 0.61 0.000% * 0.1246% (0.28 0.02 0.02) = 0.000% Distance limit 3.30 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 = 3.86, residual support = 126.6: * O T HG3 GLU- 25 - HB2 GLU- 25 2.76 +/- 0.10 99.981% * 98.3432% (1.00 3.86 126.59) = 100.000% kept HB2 GLU- 79 - HB2 GLU- 25 11.93 +/- 0.60 0.017% * 0.3089% (0.61 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 GLU- 25 17.99 +/- 0.91 0.001% * 0.2283% (0.45 0.02 0.02) = 0.000% HG2 PRO 52 - HB2 GLU- 25 25.61 +/- 0.66 0.000% * 0.4818% (0.95 0.02 0.02) = 0.000% HG2 MET 92 - HB2 GLU- 25 25.53 +/- 1.40 0.000% * 0.2283% (0.45 0.02 0.02) = 0.000% QG GLU- 114 - HB2 GLU- 25 26.01 +/- 0.69 0.000% * 0.2679% (0.53 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 GLU- 25 28.82 +/- 0.41 0.000% * 0.1416% (0.28 0.02 0.02) = 0.000% Distance limit 2.95 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 = 126.6: * O T HA GLU- 25 - HB3 GLU- 25 2.78 +/- 0.05 99.986% * 99.1212% (1.00 5.00 126.59) = 100.000% kept T HA SER 82 - HB3 GLU- 25 13.37 +/- 1.28 0.009% * 0.2405% (0.61 0.02 0.02) = 0.000% T HA ILE 19 - HB3 GLU- 25 14.83 +/- 0.69 0.005% * 0.3660% (0.92 0.02 0.02) = 0.000% HA CYS 53 - HB3 GLU- 25 25.55 +/- 0.49 0.000% * 0.2723% (0.69 0.02 0.02) = 0.000% Distance limit 3.30 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 = 5.12, residual support = 126.6: * O T HB2 GLU- 25 - HB3 GLU- 25 1.75 +/- 0.00 100.000% * 98.8394% (1.00 5.12 126.59) = 100.000% kept T QG GLN 17 - HB3 GLU- 25 17.98 +/- 1.74 0.000% * 0.3781% (0.98 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLU- 25 17.51 +/- 0.48 0.000% * 0.2184% (0.57 0.02 0.02) = 0.000% T HB VAL 70 - HB3 GLU- 25 22.09 +/- 0.69 0.000% * 0.3649% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB3 GLU- 25 22.25 +/- 0.77 0.000% * 0.1316% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLU- 25 21.59 +/- 0.76 0.000% * 0.0676% (0.18 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 = 126.6: * O T HG2 GLU- 25 - HB3 GLU- 25 2.84 +/- 0.09 99.996% * 99.3545% (1.00 4.44 126.59) = 100.000% kept HB3 TRP 87 - HB3 GLU- 25 15.69 +/- 0.63 0.004% * 0.2006% (0.45 0.02 0.02) = 0.000% HB3 PHE 95 - HB3 GLU- 25 22.16 +/- 0.39 0.000% * 0.1526% (0.34 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 GLU- 25 34.10 +/- 0.72 0.000% * 0.1679% (0.38 0.02 0.02) = 0.000% HG2 GLN 116 - HB3 GLU- 25 32.67 +/- 0.62 0.000% * 0.1244% (0.28 0.02 0.02) = 0.000% Distance limit 3.32 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 = 126.6: * O T HG3 GLU- 25 - HB3 GLU- 25 2.30 +/- 0.06 99.995% * 98.3446% (1.00 3.87 126.59) = 100.000% kept HB2 GLU- 79 - HB3 GLU- 25 12.57 +/- 0.96 0.004% * 0.3086% (0.61 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 GLU- 25 17.44 +/- 1.06 0.001% * 0.2281% (0.45 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 GLU- 25 26.12 +/- 0.72 0.000% * 0.4813% (0.95 0.02 0.02) = 0.000% T QG GLU- 114 - HB3 GLU- 25 26.22 +/- 0.67 0.000% * 0.2677% (0.53 0.02 0.02) = 0.000% HG2 MET 92 - HB3 GLU- 25 26.01 +/- 1.32 0.000% * 0.2281% (0.45 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 25 29.09 +/- 0.44 0.000% * 0.1415% (0.28 0.02 0.02) = 0.000% Distance limit 2.49 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 = 126.6: * O T HA GLU- 25 - HG2 GLU- 25 2.10 +/- 0.21 99.997% * 98.9827% (1.00 4.31 126.59) = 100.000% kept T HA SER 82 - HG2 GLU- 25 12.99 +/- 0.68 0.002% * 0.2784% (0.61 0.02 0.02) = 0.000% HA ILE 19 - HG2 GLU- 25 16.63 +/- 0.40 0.000% * 0.4237% (0.92 0.02 0.02) = 0.000% HA CYS 53 - HG2 GLU- 25 26.87 +/- 0.45 0.000% * 0.3153% (0.69 0.02 0.02) = 0.000% Distance limit 3.70 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 = 4.44, residual support = 126.6: * O T HB2 GLU- 25 - HG2 GLU- 25 2.88 +/- 0.19 99.995% * 98.6616% (1.00 4.44 126.59) = 100.000% kept QG GLN 17 - HG2 GLU- 25 19.49 +/- 1.67 0.001% * 0.4361% (0.98 0.02 0.02) = 0.000% HB2 MET 96 - HG2 GLU- 25 17.67 +/- 0.51 0.002% * 0.2519% (0.57 0.02 0.02) = 0.000% HB VAL 70 - HG2 GLU- 25 22.79 +/- 0.48 0.000% * 0.4208% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 25 21.88 +/- 0.52 0.001% * 0.1517% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 GLU- 25 20.99 +/- 0.91 0.001% * 0.0779% (0.18 0.02 0.02) = 0.000% Distance limit 3.16 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 = 126.6: * O T HB3 GLU- 25 - HG2 GLU- 25 2.84 +/- 0.09 99.960% * 97.3988% (1.00 4.44 126.59) = 100.000% kept HG3 GLN 30 - HG2 GLU- 25 10.95 +/- 0.73 0.033% * 0.1094% (0.25 0.02 0.02) = 0.000% HB ILE 19 - HG2 GLU- 25 15.02 +/- 0.51 0.005% * 0.3352% (0.76 0.02 0.02) = 0.000% QB GLU- 15 - HG2 GLU- 25 18.90 +/- 1.07 0.001% * 0.4149% (0.95 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLU- 25 22.03 +/- 0.42 0.000% * 0.4149% (0.95 0.02 0.02) = 0.000% QB GLU- 114 - HG2 GLU- 25 26.52 +/- 0.62 0.000% * 0.3663% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLU- 25 27.35 +/- 1.30 0.000% * 0.2660% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 GLU- 25 28.54 +/- 0.69 0.000% * 0.3013% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 25 31.06 +/- 0.91 0.000% * 0.3933% (0.90 0.02 0.02) = 0.000% Distance limit 3.21 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 = 126.6: * O T HG3 GLU- 25 - HG2 GLU- 25 1.75 +/- 0.00 99.999% * 98.0735% (1.00 3.31 126.59) = 100.000% kept HB2 GLU- 79 - HG2 GLU- 25 14.00 +/- 0.66 0.000% * 0.3592% (0.61 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 GLU- 25 17.08 +/- 1.12 0.000% * 0.2655% (0.45 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 25 27.17 +/- 0.56 0.000% * 0.5602% (0.95 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 25 26.56 +/- 0.60 0.000% * 0.3115% (0.53 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 25 26.81 +/- 1.29 0.000% * 0.2655% (0.45 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 25 30.54 +/- 0.37 0.000% * 0.1646% (0.28 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 = 126.6: * O T HA GLU- 25 - HG3 GLU- 25 3.32 +/- 0.09 99.974% * 98.8228% (1.00 3.72 126.59) = 100.000% kept T HA SER 82 - HG3 GLU- 25 13.93 +/- 0.85 0.019% * 0.3221% (0.61 0.02 0.02) = 0.000% T HA ILE 19 - HG3 GLU- 25 16.87 +/- 0.48 0.006% * 0.4903% (0.92 0.02 0.02) = 0.000% HA CYS 53 - HG3 GLU- 25 27.54 +/- 0.46 0.000% * 0.3648% (0.69 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.04 A, kept. Peak 161 (2.20, 2.33, 37.82 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.86, residual support = 126.6: * O T HB2 GLU- 25 - HG3 GLU- 25 2.76 +/- 0.10 99.997% * 98.4659% (1.00 3.86 126.59) = 100.000% kept QG GLN 17 - HG3 GLU- 25 19.71 +/- 1.70 0.001% * 0.4998% (0.98 0.02 0.02) = 0.000% HB2 MET 96 - HG3 GLU- 25 18.96 +/- 0.48 0.001% * 0.2887% (0.57 0.02 0.02) = 0.000% HB VAL 70 - HG3 GLU- 25 23.68 +/- 0.44 0.000% * 0.4824% (0.95 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG3 GLU- 25 22.91 +/- 0.47 0.000% * 0.1739% (0.34 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 25 22.21 +/- 0.78 0.000% * 0.0893% (0.18 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.18 A, kept. Peak 162 (2.01, 2.33, 37.82 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.87, residual support = 126.6: * O T HB3 GLU- 25 - HG3 GLU- 25 2.30 +/- 0.06 99.992% * 97.0226% (1.00 3.87 126.59) = 100.000% kept HG3 GLN 30 - HG3 GLU- 25 11.46 +/- 0.51 0.007% * 0.1252% (0.25 0.02 0.02) = 0.000% HB ILE 19 - HG3 GLU- 25 15.47 +/- 0.57 0.001% * 0.3836% (0.76 0.02 0.02) = 0.000% QB GLU- 15 - HG3 GLU- 25 19.16 +/- 1.04 0.000% * 0.4749% (0.95 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 GLU- 25 22.30 +/- 0.44 0.000% * 0.4749% (0.95 0.02 0.02) = 0.000% T QB GLU- 114 - HG3 GLU- 25 27.63 +/- 0.64 0.000% * 0.4193% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 GLU- 25 27.94 +/- 1.49 0.000% * 0.3045% (0.61 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 GLU- 25 29.20 +/- 0.73 0.000% * 0.3448% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 GLU- 25 32.21 +/- 0.90 0.000% * 0.4502% (0.90 0.02 0.02) = 0.000% Distance limit 2.71 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 = 126.6: * O T HG2 GLU- 25 - HG3 GLU- 25 1.75 +/- 0.00 100.000% * 99.1364% (1.00 3.31 126.59) = 100.000% kept HB3 TRP 87 - HG3 GLU- 25 16.83 +/- 0.44 0.000% * 0.2684% (0.45 0.02 0.02) = 0.000% HB3 PHE 95 - HG3 GLU- 25 23.88 +/- 0.37 0.000% * 0.2042% (0.34 0.02 0.02) = 0.000% HG3 GLN 116 - HG3 GLU- 25 35.91 +/- 0.66 0.000% * 0.2246% (0.38 0.02 0.02) = 0.000% HG2 GLN 116 - HG3 GLU- 25 34.50 +/- 0.57 0.000% * 0.1664% (0.28 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 = 0.02, residual support = 28.2: * O T HB THR 26 - HA THR 26 2.97 +/- 0.04 99.999% * 36.7127% (1.00 0.02 28.17) = 100.000% kept HA ASP- 62 - HA THR 26 23.41 +/- 0.43 0.000% * 33.8901% (0.92 0.02 0.02) = 0.000% HA SER 117 - HA THR 26 30.36 +/- 0.43 0.000% * 29.3972% (0.80 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 20 structures by 0.57 A, eliminated. Peak unassigned. Peak 167 (1.50, 4.15, 66.74 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 2.97, residual support = 28.2: * O T QG2 THR 26 - HA THR 26 2.74 +/- 0.13 99.987% * 97.0927% (1.00 2.97 28.17) = 100.000% kept HB2 LYS+ 74 - HA THR 26 12.93 +/- 0.45 0.010% * 0.5867% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 26 21.12 +/- 1.51 0.001% * 0.6484% (0.99 0.02 0.02) = 0.000% T HB3 LEU 40 - HA THR 26 18.04 +/- 0.61 0.001% * 0.1819% (0.28 0.02 0.02) = 0.000% QD LYS+ 66 - HA THR 26 23.29 +/- 0.61 0.000% * 0.4232% (0.65 0.02 0.02) = 0.000% HG LEU 104 - HA THR 26 19.46 +/- 0.65 0.001% * 0.1295% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA THR 26 26.80 +/- 0.93 0.000% * 0.6313% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 121 - HA THR 26 25.89 +/- 0.60 0.000% * 0.1295% (0.20 0.02 0.02) = 0.000% QB ALA 120 - HA THR 26 25.56 +/- 0.42 0.000% * 0.0885% (0.14 0.02 0.02) = 0.000% HG LEU 115 - HA THR 26 26.61 +/- 1.27 0.000% * 0.0885% (0.14 0.02 0.02) = 0.000% Distance limit 3.07 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 = 0.999, support = 0.02, residual support = 28.1: * O T HA THR 26 - HB THR 26 2.97 +/- 0.04 99.660% * 22.7542% (1.00 0.02 28.17) = 99.896% kept HA ASN 28 - HB THR 26 7.98 +/- 0.11 0.270% * 7.0230% (0.31 0.02 0.13) = 0.084% HA ILE 19 - HB THR 26 10.30 +/- 0.35 0.059% * 5.6738% (0.25 0.02 0.02) = 0.015% HA ALA 34 - HB THR 26 14.72 +/- 0.36 0.007% * 11.0757% (0.49 0.02 0.02) = 0.003% HA1 GLY 101 - HB THR 26 17.86 +/- 2.20 0.003% * 15.6300% (0.69 0.02 0.02) = 0.002% HA CYS 53 - HB THR 26 21.59 +/- 0.52 0.001% * 11.0757% (0.49 0.02 0.02) = 0.000% HA GLU- 114 - HB THR 26 28.39 +/- 0.65 0.000% * 19.0059% (0.84 0.02 0.02) = 0.000% HA LEU 115 - HB THR 26 24.59 +/- 0.59 0.000% * 7.7616% (0.34 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 20 structures by 0.48 A, eliminated. Peak unassigned. 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 = 2.96, residual support = 28.2: * O T QG2 THR 26 - HB THR 26 2.16 +/- 0.01 99.995% * 97.0818% (1.00 2.96 28.17) = 100.000% kept HB2 LYS+ 74 - HB THR 26 11.43 +/- 0.48 0.005% * 0.5889% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB THR 26 20.61 +/- 1.57 0.000% * 0.6508% (0.99 0.02 0.02) = 0.000% HB3 LEU 40 - HB THR 26 19.06 +/- 0.62 0.000% * 0.1826% (0.28 0.02 0.02) = 0.000% QD LYS+ 66 - HB THR 26 23.28 +/- 0.66 0.000% * 0.4248% (0.65 0.02 0.02) = 0.000% HG LEU 104 - HB THR 26 20.45 +/- 0.75 0.000% * 0.1299% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB THR 26 27.07 +/- 0.86 0.000% * 0.6337% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB THR 26 26.06 +/- 0.66 0.000% * 0.1299% (0.20 0.02 0.02) = 0.000% HG LEU 115 - HB THR 26 25.70 +/- 1.26 0.000% * 0.0889% (0.14 0.02 0.02) = 0.000% T QB ALA 120 - HB THR 26 25.50 +/- 0.42 0.000% * 0.0889% (0.14 0.02 0.02) = 0.000% Distance limit 3.04 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 = 2.97, residual support = 28.2: * O T HA THR 26 - QG2 THR 26 2.74 +/- 0.13 98.880% * 97.7640% (1.00 2.97 28.17) = 99.998% kept HA ASN 28 - QG2 THR 26 6.44 +/- 0.10 0.611% * 0.2033% (0.31 0.02 0.13) = 0.001% HA ILE 19 - QG2 THR 26 6.79 +/- 0.34 0.471% * 0.1642% (0.25 0.02 0.02) = 0.001% HA ALA 34 - QG2 THR 26 10.76 +/- 0.33 0.028% * 0.3206% (0.49 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 THR 26 14.18 +/- 1.78 0.007% * 0.4524% (0.69 0.02 0.02) = 0.000% HA CYS 53 - QG2 THR 26 17.11 +/- 0.59 0.002% * 0.3206% (0.49 0.02 0.02) = 0.000% T HA LEU 115 - QG2 THR 26 19.26 +/- 0.61 0.001% * 0.2247% (0.34 0.02 0.02) = 0.000% T HA GLU- 114 - QG2 THR 26 22.56 +/- 0.67 0.000% * 0.5502% (0.84 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 A, kept. Peak 172 (4.23, 1.50, 23.02 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 2.96, residual support = 28.2: * O T HB THR 26 - QG2 THR 26 2.16 +/- 0.01 100.000% * 98.8475% (1.00 2.96 28.17) = 100.000% kept HA ASP- 62 - QG2 THR 26 17.27 +/- 0.42 0.000% * 0.6171% (0.92 0.02 0.02) = 0.000% T HA SER 117 - QG2 THR 26 23.68 +/- 0.54 0.000% * 0.5353% (0.80 0.02 0.02) = 0.000% Distance limit 2.78 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 = 96.7: * O T HB2 TRP 27 - HA TRP 27 2.97 +/- 0.02 99.983% * 99.3516% (1.00 4.44 96.70) = 100.000% kept HA THR 77 - HA TRP 27 12.77 +/- 0.38 0.016% * 0.2007% (0.45 0.02 0.02) = 0.000% HD2 PRO 93 - HA TRP 27 19.55 +/- 0.40 0.001% * 0.4477% (1.00 0.02 0.02) = 0.000% Distance limit 3.44 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 = 96.7: * O T HB3 TRP 27 - HA TRP 27 2.28 +/- 0.02 99.994% * 98.7356% (1.00 4.44 96.70) = 100.000% kept HB2 PHE 97 - HA TRP 27 15.36 +/- 0.37 0.001% * 0.4438% (1.00 0.02 0.02) = 0.000% QE LYS+ 106 - HA TRP 27 15.85 +/- 1.77 0.001% * 0.3056% (0.69 0.02 0.02) = 0.000% QE LYS+ 99 - HA TRP 27 14.30 +/- 0.37 0.002% * 0.1994% (0.45 0.02 0.02) = 0.000% HB3 PHE 60 - HA TRP 27 14.83 +/- 0.37 0.001% * 0.2165% (0.49 0.02 0.02) = 0.000% QE LYS+ 38 - HA TRP 27 16.96 +/- 0.50 0.001% * 0.0990% (0.22 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 = 96.7: * O T HA TRP 27 - HB2 TRP 27 2.97 +/- 0.02 99.996% * 98.9962% (1.00 4.44 96.70) = 100.000% kept HA ALA 91 - HB2 TRP 27 17.30 +/- 0.80 0.003% * 0.4118% (0.92 0.02 0.02) = 0.000% HA VAL 107 - HB2 TRP 27 19.76 +/- 0.45 0.001% * 0.3572% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HB2 TRP 27 23.60 +/- 0.48 0.000% * 0.2347% (0.53 0.02 0.02) = 0.000% Distance limit 3.68 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 = 96.7: * O T HB3 TRP 27 - HB2 TRP 27 1.75 +/- 0.00 99.999% * 98.8702% (1.00 4.97 96.70) = 100.000% kept QE LYS+ 106 - HB2 TRP 27 15.61 +/- 1.83 0.000% * 0.2730% (0.69 0.02 0.02) = 0.000% HB2 PHE 97 - HB2 TRP 27 16.33 +/- 0.40 0.000% * 0.3966% (1.00 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 TRP 27 16.00 +/- 0.38 0.000% * 0.1782% (0.45 0.02 0.02) = 0.000% HB3 PHE 60 - HB2 TRP 27 16.36 +/- 0.47 0.000% * 0.1935% (0.49 0.02 0.02) = 0.000% QE LYS+ 38 - HB2 TRP 27 18.39 +/- 0.61 0.000% * 0.0885% (0.22 0.02 0.02) = 0.000% Distance limit 2.73 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 = 96.7: * O T HA TRP 27 - HB3 TRP 27 2.28 +/- 0.02 99.999% * 98.9965% (1.00 4.44 96.70) = 100.000% kept HA ALA 91 - HB3 TRP 27 16.42 +/- 0.78 0.001% * 0.4117% (0.92 0.02 0.02) = 0.000% HA VAL 107 - HB3 TRP 27 18.63 +/- 0.48 0.000% * 0.3571% (0.80 0.02 0.02) = 0.000% HA PRO 52 - HB3 TRP 27 22.17 +/- 0.44 0.000% * 0.2346% (0.53 0.02 0.02) = 0.000% Distance limit 3.33 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 = 96.7: * O T HB2 TRP 27 - HB3 TRP 27 1.75 +/- 0.00 99.998% * 99.4211% (1.00 4.97 96.70) = 100.000% kept HA THR 77 - HB3 TRP 27 10.76 +/- 0.35 0.002% * 0.1792% (0.45 0.02 0.02) = 0.000% HD2 PRO 93 - HB3 TRP 27 18.16 +/- 0.41 0.000% * 0.3997% (1.00 0.02 0.02) = 0.000% Distance limit 2.72 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 = 3.8, residual support = 77.0: * O T HB2 ASN 28 - HA ASN 28 3.03 +/- 0.02 99.242% * 98.0013% (1.00 3.80 77.04) = 99.997% kept QE LYS+ 33 - HA ASN 28 8.97 +/- 1.47 0.250% * 0.5056% (0.98 0.02 0.02) = 0.001% T HB2 ASN 35 - HA ASN 28 7.58 +/- 0.37 0.428% * 0.2313% (0.45 0.02 0.02) = 0.001% HB2 ASP- 86 - HA ASN 28 10.27 +/- 0.44 0.069% * 0.4130% (0.80 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 28 14.80 +/- 0.52 0.008% * 0.0796% (0.15 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 28 18.19 +/- 0.44 0.002% * 0.2714% (0.53 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 28 20.85 +/- 1.49 0.001% * 0.4978% (0.97 0.02 0.02) = 0.000% Distance limit 3.35 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 = 4.07, residual support = 77.0: * O T HB3 ASN 28 - HA ASN 28 2.38 +/- 0.03 99.538% * 99.2462% (1.00 4.07 77.04) = 99.998% kept HG2 GLN 30 - HA ASN 28 5.98 +/- 0.41 0.462% * 0.4499% (0.92 0.02 7.65) = 0.002% QE LYS+ 121 - HA ASN 28 21.18 +/- 1.19 0.000% * 0.2185% (0.45 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASN 28 21.49 +/- 1.37 0.000% * 0.0854% (0.18 0.02 0.02) = 0.000% Distance limit 2.98 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 = 3.8, residual support = 77.0: * O T HA ASN 28 - HB2 ASN 28 3.03 +/- 0.02 93.404% * 96.4809% (1.00 3.80 77.04) = 99.989% kept HA THR 26 - HB2 ASN 28 5.42 +/- 0.24 3.001% * 0.1567% (0.31 0.02 0.13) = 0.005% HA ALA 34 - HB2 ASN 35 5.59 +/- 0.03 2.391% * 0.1494% (0.29 0.02 18.29) = 0.004% HA1 GLY 101 - HB2 ASN 35 7.33 +/- 1.23 0.716% * 0.1265% (0.25 0.02 0.02) = 0.001% T HA ASN 28 - HB2 ASN 35 7.58 +/- 0.37 0.403% * 0.1580% (0.31 0.02 0.02) = 0.001% HA ALA 34 - HB2 ASN 28 11.93 +/- 0.17 0.025% * 0.4804% (0.95 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ASN 28 12.66 +/- 2.17 0.027% * 0.4066% (0.80 0.02 0.02) = 0.000% HA THR 26 - HB2 ASN 35 12.10 +/- 0.18 0.023% * 0.0488% (0.10 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 28 14.94 +/- 0.50 0.007% * 0.0889% (0.18 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 28 25.32 +/- 0.45 0.000% * 0.5067% (1.00 0.02 0.02) = 0.000% HA LEU 115 - HB2 ASN 35 23.48 +/- 0.41 0.000% * 0.1576% (0.31 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 28 28.38 +/- 0.57 0.000% * 0.3285% (0.65 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 28 29.85 +/- 0.53 0.000% * 0.3285% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 35 24.59 +/- 1.48 0.000% * 0.0831% (0.16 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ASN 35 20.98 +/- 0.74 0.001% * 0.0277% (0.05 0.02 0.02) = 0.000% HA ALA 124 - HB2 ASN 28 30.83 +/- 1.35 0.000% * 0.2672% (0.53 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ASN 35 26.15 +/- 0.46 0.000% * 0.1022% (0.20 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 ASN 35 31.75 +/- 0.52 0.000% * 0.1022% (0.20 0.02 0.02) = 0.000% Distance limit 3.51 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 = 5.15, residual support = 77.0: * O T HB3 ASN 28 - HB2 ASN 28 1.75 +/- 0.00 99.957% * 99.1003% (1.00 5.15 77.04) = 100.000% kept HG2 GLN 30 - HB2 ASN 28 6.89 +/- 0.39 0.029% * 0.3551% (0.92 0.02 7.65) = 0.000% T HB3 ASN 28 - HB2 ASN 35 8.09 +/- 0.41 0.011% * 0.1197% (0.31 0.02 0.02) = 0.000% HG2 GLN 30 - HB2 ASN 35 9.86 +/- 0.27 0.003% * 0.1105% (0.29 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 35 19.33 +/- 1.37 0.000% * 0.0536% (0.14 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASN 28 23.84 +/- 1.22 0.000% * 0.1725% (0.45 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 35 19.78 +/- 1.36 0.000% * 0.0210% (0.05 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASN 28 24.38 +/- 1.32 0.000% * 0.0674% (0.18 0.02 0.02) = 0.000% Distance limit 2.44 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 = 4.07, residual support = 77.0: * O T HA ASN 28 - HB3 ASN 28 2.38 +/- 0.03 99.804% * 97.5808% (1.00 4.07 77.04) = 100.000% kept HA THR 26 - HB3 ASN 28 6.93 +/- 0.18 0.169% * 0.1479% (0.31 0.02 0.13) = 0.000% HA1 GLY 101 - HB3 ASN 28 11.10 +/- 2.18 0.016% * 0.3837% (0.80 0.02 0.02) = 0.000% HA ALA 34 - HB3 ASN 28 11.44 +/- 0.17 0.008% * 0.4533% (0.95 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 ASN 28 14.89 +/- 0.47 0.002% * 0.0839% (0.18 0.02 0.02) = 0.000% HA LEU 115 - HB3 ASN 28 24.57 +/- 0.55 0.000% * 0.4782% (1.00 0.02 0.02) = 0.000% HA GLU- 114 - HB3 ASN 28 27.44 +/- 0.65 0.000% * 0.3100% (0.65 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 ASN 28 29.92 +/- 0.63 0.000% * 0.3100% (0.65 0.02 0.02) = 0.000% HA ALA 124 - HB3 ASN 28 30.00 +/- 1.40 0.000% * 0.2521% (0.53 0.02 0.02) = 0.000% Distance limit 3.50 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 = 5.15, residual support = 77.0: * O T HB2 ASN 28 - HB3 ASN 28 1.75 +/- 0.00 99.980% * 98.5182% (1.00 5.15 77.04) = 100.000% kept QE LYS+ 33 - HB3 ASN 28 9.85 +/- 1.78 0.006% * 0.3748% (0.98 0.02 0.02) = 0.000% T HB2 ASN 35 - HB3 ASN 28 8.09 +/- 0.41 0.011% * 0.1715% (0.45 0.02 0.02) = 0.000% HB2 ASP- 86 - HB3 ASN 28 10.60 +/- 0.38 0.002% * 0.3062% (0.80 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 28 19.25 +/- 0.43 0.000% * 0.2012% (0.53 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 28 16.19 +/- 0.51 0.000% * 0.0590% (0.15 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASN 28 22.88 +/- 1.51 0.000% * 0.3691% (0.97 0.02 0.02) = 0.000% Distance limit 2.45 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 = 4.76, residual support = 88.1: * O T HB2 GLU- 29 - HA GLU- 29 2.95 +/- 0.14 99.307% * 96.8093% (1.00 4.76 88.13) = 99.999% kept T HB2 GLU- 29 - HA GLN 32 8.30 +/- 0.34 0.200% * 0.0912% (0.22 0.02 0.02) = 0.000% T HB2 GLU- 29 - HA LYS+ 33 8.75 +/- 0.46 0.146% * 0.1116% (0.27 0.02 0.02) = 0.000% QG GLU- 15 - HA LYS+ 33 10.06 +/- 1.67 0.126% * 0.0221% (0.05 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LYS+ 33 10.68 +/- 0.76 0.050% * 0.0419% (0.10 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLN 32 10.34 +/- 0.79 0.060% * 0.0342% (0.08 0.02 0.02) = 0.000% QG GLU- 14 - HA GLU- 29 13.81 +/- 1.68 0.012% * 0.1256% (0.31 0.02 0.02) = 0.000% QG GLU- 15 - HA GLU- 29 13.21 +/- 1.63 0.016% * 0.0805% (0.20 0.02 0.02) = 0.000% QG GLU- 14 - HA LYS+ 33 12.66 +/- 1.97 0.025% * 0.0345% (0.08 0.02 0.02) = 0.000% T HB3 PHE 72 - HA GLU- 29 15.46 +/- 0.48 0.005% * 0.1528% (0.37 0.02 0.02) = 0.000% HG2 GLU- 100 - HA GLU- 29 15.59 +/- 0.82 0.005% * 0.1528% (0.37 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLU- 29 18.12 +/- 0.63 0.002% * 0.1825% (0.45 0.02 0.02) = 0.000% T HB3 PHE 72 - HA LYS+ 33 14.35 +/- 0.62 0.008% * 0.0419% (0.10 0.02 0.02) = 0.000% QG GLN 90 - HA GLU- 29 19.09 +/- 1.77 0.002% * 0.1825% (0.45 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLU- 29 17.29 +/- 0.44 0.003% * 0.1132% (0.28 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 32 13.50 +/- 1.74 0.016% * 0.0180% (0.04 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 32 15.80 +/- 1.85 0.005% * 0.0281% (0.07 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 32 15.85 +/- 0.44 0.004% * 0.0342% (0.08 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLU- 29 22.80 +/- 0.30 0.000% * 0.2796% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 29 27.66 +/- 0.82 0.000% * 0.3990% (0.98 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLU- 29 26.60 +/- 0.76 0.000% * 0.3259% (0.80 0.02 0.02) = 0.000% HB2 ASP- 105 - HA GLN 32 20.36 +/- 0.37 0.001% * 0.0626% (0.15 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 33 21.15 +/- 0.27 0.001% * 0.0767% (0.19 0.02 0.02) = 0.000% HB2 ASP- 44 - HA LYS+ 33 18.18 +/- 0.40 0.002% * 0.0310% (0.08 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLN 32 18.33 +/- 0.48 0.002% * 0.0253% (0.06 0.02 0.02) = 0.000% QG GLN 90 - HA GLN 32 20.47 +/- 1.34 0.001% * 0.0409% (0.10 0.02 0.02) = 0.000% HB3 ASP- 76 - HA GLN 32 21.67 +/- 0.75 0.001% * 0.0409% (0.10 0.02 0.02) = 0.000% QG GLN 90 - HA LYS+ 33 22.63 +/- 1.41 0.001% * 0.0500% (0.12 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 33 22.56 +/- 0.76 0.001% * 0.0500% (0.12 0.02 0.02) = 0.000% HG12 ILE 119 - HA LYS+ 33 24.88 +/- 0.72 0.000% * 0.0894% (0.22 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 32 25.45 +/- 0.74 0.000% * 0.0730% (0.18 0.02 0.02) = 0.000% HG3 MET 92 - HA GLN 32 29.00 +/- 0.69 0.000% * 0.0894% (0.22 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 33 30.33 +/- 0.72 0.000% * 0.1094% (0.27 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 1 structures by 0.22 A, kept. Peak 194 (2.16, 4.00, 59.66 ppm): 18 chemical-shift based assignments, quality = 0.897, support = 4.93, residual support = 88.1: O HB3 GLU- 29 - HA GLU- 29 2.74 +/- 0.14 45.588% * 44.4238% (0.80 4.97 88.13) = 50.683% kept * O T HG3 GLU- 29 - HA GLU- 29 2.85 +/- 0.27 36.137% * 54.5173% (1.00 4.89 88.13) = 49.303% kept QB GLU- 36 - HA LYS+ 33 3.27 +/- 0.31 16.236% * 0.0298% (0.13 0.02 0.02) = 0.012% QB GLU- 36 - HA GLN 32 4.70 +/- 0.24 1.752% * 0.0243% (0.11 0.02 0.02) = 0.001% QB GLU- 36 - HA GLU- 29 8.65 +/- 0.29 0.043% * 0.1086% (0.49 0.02 0.02) = 0.000% HB3 GLU- 29 - HA LYS+ 33 8.08 +/- 0.55 0.072% * 0.0490% (0.22 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 32 8.00 +/- 0.22 0.070% * 0.0400% (0.18 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLN 32 8.62 +/- 0.43 0.044% * 0.0500% (0.22 0.02 0.02) = 0.000% T HG3 GLU- 29 - HA LYS+ 33 9.97 +/- 0.25 0.018% * 0.0612% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA LYS+ 33 9.51 +/- 0.39 0.025% * 0.0444% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 32 10.72 +/- 0.16 0.012% * 0.0363% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLU- 29 15.77 +/- 0.24 0.001% * 0.1620% (0.72 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 29 15.30 +/- 0.47 0.001% * 0.0917% (0.41 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 29 22.23 +/- 1.06 0.000% * 0.2110% (0.94 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLN 32 19.24 +/- 0.70 0.000% * 0.0205% (0.09 0.02 0.02) = 0.000% HB3 GLU- 79 - HA LYS+ 33 20.64 +/- 0.59 0.000% * 0.0251% (0.11 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLN 32 24.12 +/- 0.92 0.000% * 0.0473% (0.21 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 33 26.51 +/- 0.92 0.000% * 0.0579% (0.26 0.02 0.02) = 0.000% Distance limit 2.61 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 = 4.36, residual support = 88.1: * O T HG2 GLU- 29 - HA GLU- 29 2.53 +/- 0.47 99.815% * 97.5400% (1.00 4.36 88.13) = 100.000% kept T HG2 GLU- 29 - HA GLN 32 8.19 +/- 0.62 0.105% * 0.1002% (0.22 0.02 0.02) = 0.000% T HG2 GLU- 29 - HA LYS+ 33 9.12 +/- 0.51 0.059% * 0.1227% (0.27 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLU- 29 15.45 +/- 0.55 0.004% * 0.4318% (0.96 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 18.76 +/- 0.34 0.001% * 0.2894% (0.65 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLN 32 16.07 +/- 0.89 0.003% * 0.0967% (0.22 0.02 0.02) = 0.000% HG3 MET 96 - HA GLU- 29 16.47 +/- 0.64 0.003% * 0.0996% (0.22 0.02 0.02) = 0.000% HB3 ASP- 86 - HA LYS+ 33 19.77 +/- 0.82 0.001% * 0.1184% (0.26 0.02 0.02) = 0.000% HG3 MET 96 - HA GLN 32 14.98 +/- 0.55 0.005% * 0.0223% (0.05 0.02 0.02) = 0.000% HG3 MET 96 - HA LYS+ 33 16.80 +/- 0.48 0.002% * 0.0273% (0.06 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 20.47 +/- 0.47 0.001% * 0.0648% (0.14 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 29 25.82 +/- 0.43 0.000% * 0.2714% (0.61 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 26.82 +/- 1.10 0.000% * 0.2894% (0.65 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 21.79 +/- 0.38 0.000% * 0.0794% (0.18 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 23.11 +/- 0.79 0.000% * 0.1116% (0.25 0.02 0.02) = 0.000% HB3 ASP- 62 - HA LYS+ 33 24.09 +/- 0.49 0.000% * 0.0744% (0.17 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 26.45 +/- 1.16 0.000% * 0.0794% (0.18 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 22.91 +/- 0.73 0.000% * 0.0306% (0.07 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 22.15 +/- 0.80 0.000% * 0.0250% (0.06 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLN 32 25.70 +/- 0.56 0.000% * 0.0608% (0.14 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 26.81 +/- 0.99 0.000% * 0.0648% (0.14 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 3 structures by 0.10 A, kept. Peak 196 (4.00, 2.25, 30.32 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 4.76, residual support = 88.1: * O T HA GLU- 29 - HB2 GLU- 29 2.95 +/- 0.14 99.628% * 97.4340% (1.00 4.76 88.13) = 99.999% kept T HA LYS+ 33 - HB2 GLU- 29 8.75 +/- 0.46 0.147% * 0.3884% (0.95 0.02 0.02) = 0.001% T HA GLN 32 - HB2 GLU- 29 8.30 +/- 0.34 0.200% * 0.1841% (0.45 0.02 0.02) = 0.000% HA VAL 18 - HB2 GLU- 29 13.66 +/- 0.69 0.011% * 0.4106% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB2 GLU- 29 14.82 +/- 1.11 0.007% * 0.4069% (0.99 0.02 0.02) = 0.000% HA VAL 70 - HB2 GLU- 29 15.58 +/- 0.58 0.005% * 0.2820% (0.69 0.02 0.02) = 0.000% HA SER 48 - HB2 GLU- 29 21.33 +/- 0.96 0.001% * 0.2981% (0.73 0.02 0.02) = 0.000% HA ALA 88 - HB2 GLU- 29 20.90 +/- 0.65 0.001% * 0.1998% (0.49 0.02 0.02) = 0.000% HA GLN 116 - HB2 GLU- 29 28.61 +/- 0.69 0.000% * 0.2820% (0.69 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 GLU- 29 25.67 +/- 0.98 0.000% * 0.1141% (0.28 0.02 0.02) = 0.000% Distance limit 3.77 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 = 0.827, support = 4.75, residual support = 88.1: O HB3 GLU- 29 - HB2 GLU- 29 1.75 +/- 0.00 89.175% * 44.5551% (0.80 4.76 88.13) = 87.003% kept * O T HG3 GLU- 29 - HB2 GLU- 29 2.55 +/- 0.26 10.822% * 54.8438% (1.00 4.69 88.13) = 12.997% kept QB GLU- 36 - HB2 GLU- 29 10.51 +/- 0.62 0.002% * 0.1138% (0.49 0.02 0.02) = 0.000% T HB3 GLU- 79 - HB2 GLU- 29 13.31 +/- 0.76 0.000% * 0.0962% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 GLU- 29 17.27 +/- 0.41 0.000% * 0.1698% (0.73 0.02 0.02) = 0.000% T HB2 GLN 90 - HB2 GLU- 29 21.16 +/- 1.14 0.000% * 0.2213% (0.95 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 = 4.21, residual support = 88.1: * O T HG2 GLU- 29 - HB2 GLU- 29 2.82 +/- 0.28 99.989% * 98.4381% (1.00 4.21 88.13) = 100.000% kept HB3 ASP- 86 - HB2 GLU- 29 15.73 +/- 0.71 0.004% * 0.4517% (0.97 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 GLU- 29 17.35 +/- 0.65 0.002% * 0.3028% (0.65 0.02 0.02) = 0.000% HG3 MET 96 - HB2 GLU- 29 16.52 +/- 0.93 0.003% * 0.1042% (0.22 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 GLU- 29 24.44 +/- 0.49 0.000% * 0.2839% (0.61 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 GLU- 29 25.64 +/- 1.43 0.000% * 0.3028% (0.65 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 29 22.50 +/- 0.77 0.000% * 0.1167% (0.25 0.02 0.02) = 0.000% Distance limit 3.13 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 = 4.36, residual support = 88.1: * O T HA GLU- 29 - HG2 GLU- 29 2.53 +/- 0.47 99.827% * 97.2070% (1.00 4.36 88.13) = 99.999% kept T HA LYS+ 33 - HG2 GLU- 29 9.12 +/- 0.51 0.059% * 0.4227% (0.95 0.02 0.02) = 0.000% T HA GLN 32 - HG2 GLU- 29 8.19 +/- 0.62 0.105% * 0.2003% (0.45 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLU- 29 15.42 +/- 1.02 0.004% * 0.4429% (0.99 0.02 0.02) = 0.000% HA VAL 18 - HG2 GLU- 29 16.26 +/- 0.80 0.003% * 0.4469% (1.00 0.02 0.02) = 0.000% HA VAL 70 - HG2 GLU- 29 17.51 +/- 0.54 0.002% * 0.3070% (0.69 0.02 0.02) = 0.000% HA SER 48 - HG2 GLU- 29 23.48 +/- 0.98 0.000% * 0.3245% (0.73 0.02 0.02) = 0.000% HA ALA 88 - HG2 GLU- 29 22.32 +/- 0.43 0.000% * 0.2175% (0.49 0.02 0.02) = 0.000% HA GLN 116 - HG2 GLU- 29 31.08 +/- 0.54 0.000% * 0.3070% (0.69 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 GLU- 29 28.05 +/- 0.90 0.000% * 0.1242% (0.28 0.02 0.02) = 0.000% Distance limit 4.29 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 = 0.02, residual support = 88.1: * O T HB2 GLU- 29 - HG2 GLU- 29 2.82 +/- 0.28 99.970% * 16.9500% (1.00 0.02 88.13) = 99.991% kept QG GLU- 14 - HG2 GLU- 29 13.76 +/- 1.45 0.011% * 5.2316% (0.31 0.02 0.02) = 0.003% QG GLU- 15 - HG2 GLU- 29 13.91 +/- 1.61 0.010% * 3.3544% (0.20 0.02 0.02) = 0.002% HB3 PHE 72 - HG2 GLU- 29 16.71 +/- 0.61 0.003% * 6.3615% (0.38 0.02 0.02) = 0.001% HB3 ASP- 76 - HG2 GLU- 29 18.03 +/- 0.93 0.002% * 7.5992% (0.45 0.02 0.02) = 0.001% HG2 GLU- 100 - HG2 GLU- 29 18.01 +/- 1.10 0.002% * 6.3615% (0.38 0.02 0.02) = 0.001% QG GLN 90 - HG2 GLU- 29 19.76 +/- 1.89 0.001% * 7.5992% (0.45 0.02 0.02) = 0.001% HB2 ASP- 44 - HG2 GLU- 29 18.37 +/- 0.53 0.001% * 4.7127% (0.28 0.02 0.02) = 0.000% HB2 ASP- 105 - HG2 GLU- 29 24.87 +/- 0.36 0.000% * 11.6431% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - HG2 GLU- 29 28.46 +/- 1.09 0.000% * 16.6143% (0.98 0.02 0.02) = 0.000% HG12 ILE 119 - HG2 GLU- 29 28.24 +/- 0.71 0.000% * 13.5725% (0.80 0.02 0.02) = 0.000% Distance limit 2.48 A violated in 13 structures by 0.36 A, eliminated. Peak unassigned. Peak 206 (2.16, 2.43, 36.74 ppm): 6 chemical-shift based assignments, quality = 0.987, support = 4.46, residual support = 88.1: * O T HG3 GLU- 29 - HG2 GLU- 29 1.75 +/- 0.00 91.861% * 55.7619% (1.00 4.47 88.13) = 93.524% kept O T HB3 GLU- 29 - HG2 GLU- 29 2.67 +/- 0.22 8.136% * 43.5965% (0.80 4.36 88.13) = 6.476% kept T QB GLU- 36 - HG2 GLU- 29 10.29 +/- 0.52 0.002% * 0.1215% (0.49 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 29 15.03 +/- 0.60 0.000% * 0.1026% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 38 - HG2 GLU- 29 18.01 +/- 0.48 0.000% * 0.1813% (0.73 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 29 22.83 +/- 1.09 0.000% * 0.2361% (0.95 0.02 0.02) = 0.000% Distance limit 2.57 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 = 0.964, support = 4.84, residual support = 160.8: * O T HB2 GLN 30 - HA GLN 30 2.46 +/- 0.08 69.208% * 53.4350% (1.00 4.87 160.81) = 72.594% kept O T HG3 GLN 30 - HA GLN 30 2.86 +/- 0.32 30.766% * 45.3781% (0.87 4.77 160.81) = 27.406% kept HB3 GLU- 100 - HA GLN 30 13.29 +/- 1.58 0.004% * 0.2175% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - HA GLN 30 9.95 +/- 1.21 0.019% * 0.0384% (0.18 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLN 30 14.14 +/- 0.55 0.002% * 0.0384% (0.18 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLN 30 17.03 +/- 1.33 0.001% * 0.1068% (0.49 0.02 0.02) = 0.000% T HB2 PRO 93 - HA GLN 30 20.93 +/- 0.66 0.000% * 0.1243% (0.57 0.02 0.02) = 0.000% HB ILE 119 - HA GLN 30 24.07 +/- 0.60 0.000% * 0.2195% (1.00 0.02 0.02) = 0.000% HB VAL 108 - HA GLN 30 25.19 +/- 0.85 0.000% * 0.2026% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLN 30 29.76 +/- 0.52 0.000% * 0.1904% (0.87 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HA GLN 30 27.33 +/- 0.86 0.000% * 0.0489% (0.22 0.02 0.02) = 0.000% Distance limit 3.10 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 = 0.961, support = 4.98, residual support = 152.5: * O T HB3 GLN 30 - HA GLN 30 3.01 +/- 0.12 39.796% * 94.7157% (1.00 5.21 160.81) = 94.850% kept QB LYS+ 33 - HA GLN 30 2.83 +/- 0.49 60.193% * 3.4002% (0.25 0.75 0.02) = 5.150% kept HB3 LYS+ 38 - HA GLN 30 13.24 +/- 0.43 0.006% * 0.3440% (0.95 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 30 17.41 +/- 0.53 0.001% * 0.1495% (0.41 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLN 30 17.93 +/- 0.63 0.001% * 0.1365% (0.38 0.02 0.02) = 0.000% HG3 MET 11 - HA GLN 30 18.85 +/- 2.50 0.001% * 0.0637% (0.18 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 30 24.00 +/- 0.44 0.000% * 0.3037% (0.84 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 30 24.01 +/- 0.48 0.000% * 0.3037% (0.84 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 30 18.45 +/- 0.31 0.001% * 0.0637% (0.18 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 30 24.74 +/- 0.61 0.000% * 0.3509% (0.97 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 30 22.42 +/- 1.08 0.000% * 0.1122% (0.31 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 30 28.84 +/- 0.59 0.000% * 0.0561% (0.15 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 211 (2.73, 3.84, 58.37 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.87, residual support = 160.8: * O T HG2 GLN 30 - HA GLN 30 2.97 +/- 0.41 99.541% * 99.3394% (1.00 5.87 160.81) = 99.999% kept HB3 ASN 28 - HA GLN 30 7.69 +/- 0.03 0.456% * 0.3126% (0.92 0.02 7.65) = 0.001% QE LYS+ 121 - HA GLN 30 21.35 +/- 1.22 0.001% * 0.2326% (0.69 0.02 0.02) = 0.000% HB3 HIS 122 - HA GLN 30 19.78 +/- 1.11 0.002% * 0.1155% (0.34 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.01 A, kept. Peak 212 (3.84, 2.04, 28.09 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 160.8: * O T HA GLN 30 - HB2 GLN 30 2.46 +/- 0.08 99.758% * 98.6496% (1.00 4.87 160.81) = 100.000% kept HB THR 39 - HB2 GLN 30 7.63 +/- 0.73 0.150% * 0.1010% (0.25 0.02 0.02) = 0.000% HB3 SER 37 - HB2 GLN 30 8.19 +/- 0.45 0.082% * 0.0625% (0.15 0.02 0.02) = 0.000% QB SER 13 - HB2 GLN 30 13.16 +/- 2.12 0.008% * 0.1127% (0.28 0.02 0.02) = 0.000% HB3 SER 82 - HB2 GLN 30 16.36 +/- 0.87 0.001% * 0.2294% (0.57 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLN 30 21.95 +/- 0.60 0.000% * 0.3097% (0.76 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 GLN 30 24.48 +/- 0.92 0.000% * 0.4016% (0.99 0.02 0.02) = 0.000% HA ILE 89 - HB2 GLN 30 18.45 +/- 0.65 0.001% * 0.0625% (0.15 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 GLN 30 21.51 +/- 0.44 0.000% * 0.0710% (0.18 0.02 0.02) = 0.000% Distance limit 3.38 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 = 4.11, residual support = 160.8: * O T HB3 GLN 30 - HB2 GLN 30 1.75 +/- 0.00 99.295% * 97.4252% (1.00 4.11 160.81) = 99.999% kept QB LYS+ 33 - HB2 GLN 30 4.07 +/- 0.32 0.704% * 0.1182% (0.25 0.02 0.02) = 0.001% HB3 LYS+ 38 - HB2 GLN 30 13.20 +/- 0.59 0.001% * 0.4485% (0.95 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 GLN 30 15.75 +/- 0.68 0.000% * 0.1949% (0.41 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 GLN 30 17.09 +/- 0.67 0.000% * 0.1779% (0.38 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 30 16.48 +/- 0.49 0.000% * 0.0830% (0.18 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 30 21.62 +/- 0.41 0.000% * 0.3960% (0.84 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 30 21.65 +/- 0.49 0.000% * 0.3960% (0.84 0.02 0.02) = 0.000% HB2 MET 92 - HB2 GLN 30 22.69 +/- 0.66 0.000% * 0.4576% (0.97 0.02 0.02) = 0.000% HG3 MET 11 - HB2 GLN 30 19.36 +/- 2.19 0.000% * 0.0830% (0.18 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 GLN 30 20.91 +/- 1.13 0.000% * 0.1463% (0.31 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB2 GLN 30 26.61 +/- 0.58 0.000% * 0.0732% (0.15 0.02 0.02) = 0.000% Distance limit 2.60 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 = 6.06, residual support = 160.8: * O T HG2 GLN 30 - HB2 GLN 30 2.98 +/- 0.04 99.819% * 99.3600% (1.00 6.06 160.81) = 99.999% kept HB3 ASN 28 - HB2 GLN 30 8.57 +/- 0.20 0.177% * 0.3028% (0.92 0.02 7.65) = 0.001% QE LYS+ 121 - HB2 GLN 30 19.71 +/- 1.16 0.001% * 0.2253% (0.69 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 GLN 30 17.75 +/- 1.14 0.002% * 0.1119% (0.34 0.02 0.02) = 0.000% Distance limit 3.67 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 = 5.21, residual support = 160.8: * O T HA GLN 30 - HB3 GLN 30 3.01 +/- 0.12 99.678% * 98.7367% (1.00 5.21 160.81) = 100.000% kept HB THR 39 - HB3 GLN 30 8.77 +/- 0.56 0.179% * 0.0945% (0.25 0.02 0.02) = 0.000% HB3 SER 37 - HB3 GLN 30 9.35 +/- 0.28 0.116% * 0.0585% (0.15 0.02 0.02) = 0.000% HB3 SER 82 - HB3 GLN 30 14.74 +/- 0.86 0.008% * 0.2146% (0.57 0.02 0.02) = 0.000% QB SER 13 - HB3 GLN 30 14.45 +/- 2.02 0.014% * 0.1054% (0.28 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLN 30 21.66 +/- 0.62 0.001% * 0.2897% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HB3 GLN 30 17.26 +/- 0.64 0.003% * 0.0585% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HB3 GLN 30 23.81 +/- 0.91 0.000% * 0.3757% (0.99 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 GLN 30 21.58 +/- 0.44 0.001% * 0.0664% (0.18 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.994, support = 4.15, residual support = 160.8: * O T HB2 GLN 30 - HB3 GLN 30 1.75 +/- 0.00 95.989% * 47.8162% (1.00 4.11 160.81) = 95.743% kept O HG3 GLN 30 - HB3 GLN 30 2.98 +/- 0.04 4.008% * 50.9255% (0.87 5.05 160.81) = 4.257% kept HB3 GLU- 100 - HB3 GLN 30 13.39 +/- 1.39 0.001% * 0.2306% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - HB3 GLN 30 10.67 +/- 1.19 0.002% * 0.0408% (0.18 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 GLN 30 13.33 +/- 0.51 0.001% * 0.0408% (0.18 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 GLN 30 17.04 +/- 1.27 0.000% * 0.1133% (0.49 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 GLN 30 18.12 +/- 0.70 0.000% * 0.1317% (0.57 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 30 22.11 +/- 0.56 0.000% * 0.2327% (1.00 0.02 0.02) = 0.000% HB VAL 108 - HB3 GLN 30 22.40 +/- 0.87 0.000% * 0.2148% (0.92 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HB3 GLN 30 27.21 +/- 0.52 0.000% * 0.2019% (0.87 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 30 24.61 +/- 0.96 0.000% * 0.0518% (0.22 0.02 0.02) = 0.000% Distance limit 2.42 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 = 6.05, residual support = 160.8: * O T HG2 GLN 30 - HB3 GLN 30 2.63 +/- 0.20 99.749% * 99.3591% (1.00 6.05 160.81) = 99.999% kept HB3 ASN 28 - HB3 GLN 30 7.25 +/- 0.28 0.249% * 0.3032% (0.92 0.02 7.65) = 0.001% QE LYS+ 121 - HB3 GLN 30 19.86 +/- 1.16 0.001% * 0.2256% (0.69 0.02 0.02) = 0.000% HB3 HIS 122 - HB3 GLN 30 18.38 +/- 1.08 0.001% * 0.1121% (0.34 0.02 0.02) = 0.000% Distance limit 3.56 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 = 5.87, residual support = 160.8: * O T HA GLN 30 - HG2 GLN 30 2.97 +/- 0.41 99.773% * 98.8769% (1.00 5.87 160.81) = 100.000% kept HB THR 39 - HG2 GLN 30 10.39 +/- 0.81 0.119% * 0.0840% (0.25 0.02 0.02) = 0.000% HB3 SER 37 - HG2 GLN 30 10.59 +/- 0.49 0.069% * 0.0520% (0.15 0.02 0.02) = 0.000% HB3 SER 82 - HG2 GLN 30 14.77 +/- 1.16 0.014% * 0.1908% (0.57 0.02 0.02) = 0.000% QB SER 13 - HG2 GLN 30 13.68 +/- 1.90 0.020% * 0.0937% (0.28 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLN 30 22.09 +/- 0.69 0.001% * 0.2576% (0.76 0.02 0.02) = 0.000% HA ILE 89 - HG2 GLN 30 18.54 +/- 1.00 0.003% * 0.0520% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HG2 GLN 30 24.35 +/- 1.07 0.001% * 0.3340% (0.99 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLN 30 22.44 +/- 0.70 0.001% * 0.0590% (0.18 0.02 0.02) = 0.000% Distance limit 4.26 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 = 0.873, support = 6.4, residual support = 160.8: O T HG3 GLN 30 - HG2 GLN 30 1.75 +/- 0.00 95.988% * 47.4459% (0.87 6.42 160.81) = 95.653% kept * O T HB2 GLN 30 - HG2 GLN 30 2.98 +/- 0.04 4.009% * 51.6325% (1.00 6.06 160.81) = 4.347% kept QB GLU- 15 - HG2 GLN 30 10.69 +/- 1.15 0.002% * 0.0299% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 GLN 30 15.38 +/- 1.62 0.000% * 0.1689% (0.99 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 GLN 30 13.31 +/- 0.56 0.001% * 0.0299% (0.18 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 GLN 30 17.94 +/- 1.56 0.000% * 0.0830% (0.49 0.02 0.02) = 0.000% T HB2 PRO 93 - HG2 GLN 30 19.04 +/- 0.86 0.000% * 0.0965% (0.57 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLN 30 23.83 +/- 0.99 0.000% * 0.1704% (1.00 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLN 30 24.14 +/- 1.40 0.000% * 0.1573% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLN 30 27.87 +/- 0.77 0.000% * 0.1479% (0.87 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 GLN 30 26.28 +/- 1.04 0.000% * 0.0379% (0.22 0.02 0.02) = 0.000% Distance limit 2.63 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 = 6.05, residual support = 160.8: * O T HB3 GLN 30 - HG2 GLN 30 2.63 +/- 0.20 98.294% * 98.2362% (1.00 6.05 160.81) = 99.999% kept QB LYS+ 33 - HG2 GLN 30 5.47 +/- 0.56 1.697% * 0.0810% (0.25 0.02 0.02) = 0.001% HB3 LYS+ 38 - HG2 GLN 30 15.68 +/- 0.51 0.002% * 0.3072% (0.95 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 GLN 30 15.86 +/- 0.87 0.002% * 0.1219% (0.38 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 GLN 30 16.98 +/- 0.93 0.001% * 0.1335% (0.41 0.02 0.02) = 0.000% HB2 MET 92 - HG2 GLN 30 22.88 +/- 0.80 0.000% * 0.3134% (0.97 0.02 0.02) = 0.000% HB ILE 56 - HG2 GLN 30 22.43 +/- 0.80 0.000% * 0.2713% (0.84 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 GLN 30 22.98 +/- 0.75 0.000% * 0.2713% (0.84 0.02 0.02) = 0.000% HG3 MET 11 - HG2 GLN 30 19.54 +/- 2.63 0.001% * 0.0569% (0.18 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 GLN 30 20.39 +/- 1.42 0.000% * 0.1002% (0.31 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 GLN 30 18.59 +/- 0.81 0.001% * 0.0569% (0.18 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 GLN 30 26.80 +/- 0.72 0.000% * 0.0501% (0.15 0.02 0.02) = 0.000% Distance limit 3.23 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 = 232.1: * O T HB2 LEU 31 - HA LEU 31 3.01 +/- 0.01 99.502% * 97.5451% (1.00 6.00 232.13) = 99.999% kept HG LEU 98 - HA LEU 31 8.41 +/- 0.77 0.247% * 0.1711% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 31 9.42 +/- 0.65 0.117% * 0.2716% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 31 9.88 +/- 0.46 0.083% * 0.2361% (0.73 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 31 13.64 +/- 0.65 0.012% * 0.3138% (0.97 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LEU 31 14.01 +/- 0.63 0.010% * 0.2604% (0.80 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 31 13.16 +/- 0.42 0.015% * 0.1337% (0.41 0.02 0.02) = 0.000% HB2 LEU 63 - HA LEU 31 16.05 +/- 0.50 0.004% * 0.2916% (0.90 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 31 14.99 +/- 0.39 0.007% * 0.1220% (0.38 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 31 20.47 +/- 1.26 0.001% * 0.2103% (0.65 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 31 19.77 +/- 0.60 0.001% * 0.1220% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 31 24.76 +/- 0.62 0.000% * 0.3223% (0.99 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.07 A, kept. Peak 226 (1.12, 3.61, 58.19 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 232.1: * O T HB3 LEU 31 - HA LEU 31 2.51 +/- 0.09 99.973% * 98.9290% (1.00 6.00 232.13) = 100.000% kept QG1 VAL 24 - HA LEU 31 10.80 +/- 0.46 0.017% * 0.1478% (0.45 0.02 0.02) = 0.000% QB ALA 20 - HA LEU 31 12.61 +/- 0.49 0.006% * 0.2133% (0.65 0.02 0.02) = 0.000% HG13 ILE 119 - HA LEU 31 19.72 +/- 0.45 0.000% * 0.3290% (1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HA LEU 31 15.51 +/- 0.35 0.002% * 0.0578% (0.18 0.02 0.02) = 0.000% QG2 VAL 107 - HA LEU 31 16.34 +/- 0.28 0.001% * 0.0446% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA LEU 31 20.42 +/- 0.59 0.000% * 0.0917% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA LEU 31 26.52 +/- 1.47 0.000% * 0.1867% (0.57 0.02 0.02) = 0.000% Distance limit 3.14 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 = 0.8, support = 5.94, residual support = 232.0: * O T HG LEU 31 - HA LEU 31 3.23 +/- 0.57 61.525% * 98.8626% (0.80 5.94 232.13) = 99.925% kept QG1 VAL 41 - HA LEU 31 3.63 +/- 0.23 36.510% * 0.1036% (0.25 0.02 0.02) = 0.062% QD2 LEU 73 - HA LEU 31 5.97 +/- 0.52 1.961% * 0.3837% (0.92 0.02 1.23) = 0.012% QD1 ILE 56 - HA LEU 31 19.39 +/- 0.33 0.002% * 0.4147% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA LEU 31 19.26 +/- 1.04 0.002% * 0.2353% (0.57 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.12 A, kept. Peak 228 (0.00, 3.61, 58.19 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 4.83, residual support = 232.1: * T QD1 LEU 31 - HA LEU 31 3.44 +/- 0.12 100.000% *100.0000% (1.00 4.83 232.13) = 100.000% kept Distance limit 3.39 A violated in 1 structures by 0.08 A, kept. Peak 229 (0.07, 3.61, 58.19 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 5.72, residual support = 232.1: * T QD2 LEU 31 - HA LEU 31 2.20 +/- 0.56 99.770% * 99.5045% (1.00 5.72 232.13) = 100.000% kept QG2 VAL 83 - HA LEU 31 8.71 +/- 0.48 0.070% * 0.2527% (0.73 0.02 0.02) = 0.000% T QG2 VAL 43 - HA LEU 31 7.56 +/- 0.56 0.150% * 0.0868% (0.25 0.02 0.02) = 0.000% QD1 ILE 89 - HA LEU 31 11.99 +/- 0.31 0.009% * 0.1560% (0.45 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 2 structures by 0.06 A, kept. Peak 230 (3.61, 1.33, 40.94 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 6.0, residual support = 232.1: * O T HA LEU 31 - HB2 LEU 31 3.01 +/- 0.01 100.000% *100.0000% (1.00 6.00 232.13) = 100.000% kept Distance limit 3.58 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 = 232.1: * O T HB3 LEU 31 - HB2 LEU 31 1.75 +/- 0.00 99.994% * 98.9290% (1.00 6.00 232.13) = 100.000% kept QG1 VAL 24 - HB2 LEU 31 9.09 +/- 0.40 0.005% * 0.1478% (0.45 0.02 0.02) = 0.000% QB ALA 20 - HB2 LEU 31 13.12 +/- 0.47 0.001% * 0.2133% (0.65 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 LEU 31 21.97 +/- 0.50 0.000% * 0.3290% (1.00 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 LEU 31 16.86 +/- 0.42 0.000% * 0.0578% (0.18 0.02 0.02) = 0.000% QG2 VAL 107 - HB2 LEU 31 17.47 +/- 0.37 0.000% * 0.0446% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB2 LEU 31 22.61 +/- 0.62 0.000% * 0.0917% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 LEU 31 28.32 +/- 1.43 0.000% * 0.1867% (0.57 0.02 0.02) = 0.000% Distance limit 2.47 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 = 5.99, residual support = 232.1: * O T HG LEU 31 - HB2 LEU 31 2.43 +/- 0.32 99.031% * 98.8710% (0.80 5.99 232.13) = 99.998% kept QG1 VAL 41 - HB2 LEU 31 5.77 +/- 0.25 0.770% * 0.1029% (0.25 0.02 0.02) = 0.001% QD2 LEU 73 - HB2 LEU 31 7.58 +/- 0.51 0.199% * 0.3809% (0.92 0.02 1.23) = 0.001% QD1 ILE 56 - HB2 LEU 31 20.68 +/- 0.39 0.000% * 0.4117% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB2 LEU 31 21.42 +/- 1.11 0.000% * 0.2336% (0.57 0.02 0.02) = 0.000% Distance limit 3.22 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 = 232.1: * O T QD1 LEU 31 - HB2 LEU 31 2.73 +/- 0.09 100.000% *100.0000% (1.00 4.87 232.13) = 100.000% kept Distance limit 3.32 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 = 232.1: * O T QD2 LEU 31 - HB2 LEU 31 2.86 +/- 0.40 99.354% * 99.5083% (1.00 5.76 232.13) = 99.999% kept QG2 VAL 83 - HB2 LEU 31 7.64 +/- 0.40 0.347% * 0.2508% (0.73 0.02 0.02) = 0.001% T QG2 VAL 43 - HB2 LEU 31 8.06 +/- 0.59 0.278% * 0.0861% (0.25 0.02 0.02) = 0.000% QD1 ILE 89 - HB2 LEU 31 12.17 +/- 0.32 0.021% * 0.1548% (0.45 0.02 0.02) = 0.000% Distance limit 3.35 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 = 232.1: * O T HA LEU 31 - HB3 LEU 31 2.51 +/- 0.09 100.000% *100.0000% (1.00 6.00 232.13) = 100.000% kept Distance limit 3.28 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 = 232.1: * O T HB2 LEU 31 - HB3 LEU 31 1.75 +/- 0.00 99.981% * 97.5451% (1.00 6.00 232.13) = 100.000% kept HG LEU 98 - HB3 LEU 31 8.34 +/- 1.01 0.012% * 0.1711% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 31 10.24 +/- 0.67 0.003% * 0.2716% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 31 10.50 +/- 0.57 0.002% * 0.2361% (0.73 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 31 13.44 +/- 0.70 0.001% * 0.3138% (0.97 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 31 12.74 +/- 0.45 0.001% * 0.1337% (0.41 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LEU 31 15.27 +/- 0.80 0.000% * 0.2604% (0.80 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 31 14.18 +/- 0.56 0.000% * 0.1220% (0.38 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LEU 31 17.81 +/- 0.63 0.000% * 0.2916% (0.90 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 31 21.77 +/- 1.26 0.000% * 0.2103% (0.65 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 31 20.56 +/- 0.76 0.000% * 0.1220% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 31 25.06 +/- 0.75 0.000% * 0.3223% (0.99 0.02 0.02) = 0.000% Distance limit 2.61 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 = 5.98, residual support = 232.1: * O T HG LEU 31 - HB3 LEU 31 2.87 +/- 0.11 93.420% * 98.8707% (0.80 5.98 232.13) = 99.992% kept QG1 VAL 41 - HB3 LEU 31 4.62 +/- 0.35 6.294% * 0.1029% (0.25 0.02 0.02) = 0.007% T QD2 LEU 73 - HB3 LEU 31 7.65 +/- 0.52 0.285% * 0.3810% (0.92 0.02 1.23) = 0.001% QD1 ILE 56 - HB3 LEU 31 20.27 +/- 0.51 0.001% * 0.4118% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB3 LEU 31 20.06 +/- 1.21 0.001% * 0.2337% (0.57 0.02 0.02) = 0.000% Distance limit 3.35 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 = 232.1: * O T QD1 LEU 31 - HB3 LEU 31 2.10 +/- 0.08 100.000% *100.0000% (1.00 4.87 232.13) = 100.000% kept Distance limit 3.21 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 = 232.1: * O T QD2 LEU 31 - HB3 LEU 31 2.90 +/- 0.16 99.484% * 99.5081% (1.00 5.76 232.13) = 99.999% kept QG2 VAL 83 - HB3 LEU 31 8.00 +/- 0.47 0.243% * 0.2509% (0.73 0.02 0.02) = 0.001% T QG2 VAL 43 - HB3 LEU 31 8.05 +/- 0.76 0.251% * 0.0861% (0.25 0.02 0.02) = 0.000% QD1 ILE 89 - HB3 LEU 31 11.86 +/- 0.48 0.022% * 0.1549% (0.45 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 242 (3.61, 0.79, 27.16 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 5.94, residual support = 232.1: * O T HA LEU 31 - HG LEU 31 3.23 +/- 0.57 100.000% *100.0000% (0.80 5.94 232.13) = 100.000% kept Distance limit 3.97 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 = 5.99, residual support = 232.1: * O T HB2 LEU 31 - HG LEU 31 2.43 +/- 0.32 99.709% * 97.5393% (0.80 5.99 232.13) = 99.999% kept HG LEU 98 - HG LEU 31 8.10 +/- 1.08 0.210% * 0.1715% (0.42 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 31 11.66 +/- 1.39 0.029% * 0.2722% (0.67 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 31 11.00 +/- 0.97 0.013% * 0.3145% (0.77 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 31 12.68 +/- 1.01 0.011% * 0.2367% (0.58 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 31 10.97 +/- 0.48 0.014% * 0.1340% (0.33 0.02 0.02) = 0.000% HB3 ASP- 44 - HG LEU 31 13.56 +/- 0.71 0.005% * 0.2610% (0.64 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 31 13.27 +/- 0.26 0.005% * 0.1223% (0.30 0.02 0.02) = 0.000% HB2 LEU 63 - HG LEU 31 16.78 +/- 0.83 0.002% * 0.2923% (0.72 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 31 18.68 +/- 0.66 0.001% * 0.1223% (0.30 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 31 22.11 +/- 1.37 0.000% * 0.2108% (0.52 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 31 23.82 +/- 0.87 0.000% * 0.3230% (0.79 0.02 0.02) = 0.000% Distance limit 4.20 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 = 5.98, residual support = 232.1: * O T HB3 LEU 31 - HG LEU 31 2.87 +/- 0.11 99.740% * 98.9262% (0.80 5.98 232.13) = 100.000% kept QG1 VAL 24 - HG LEU 31 8.40 +/- 0.98 0.230% * 0.1482% (0.36 0.02 0.02) = 0.000% QB ALA 20 - HG LEU 31 12.01 +/- 0.55 0.020% * 0.2139% (0.52 0.02 0.02) = 0.000% HG13 ILE 119 - HG LEU 31 20.29 +/- 1.03 0.001% * 0.3299% (0.80 0.02 0.02) = 0.000% QG1 VAL 107 - HG LEU 31 15.37 +/- 0.76 0.004% * 0.0579% (0.14 0.02 0.02) = 0.000% QG2 VAL 107 - HG LEU 31 15.86 +/- 0.57 0.004% * 0.0447% (0.11 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HG LEU 31 21.36 +/- 1.09 0.001% * 0.0919% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 112 - HG LEU 31 26.38 +/- 1.44 0.000% * 0.1872% (0.45 0.02 0.02) = 0.000% Distance limit 3.67 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 = 4.96, residual support = 232.1: * O T QD1 LEU 31 - HG LEU 31 2.12 +/- 0.02 100.000% *100.0000% (0.80 4.96 232.13) = 100.000% kept Distance limit 3.25 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 = 5.85, residual support = 232.1: * O T QD2 LEU 31 - HG LEU 31 2.12 +/- 0.01 99.650% * 99.5159% (0.80 5.85 232.13) = 99.999% kept QG2 VAL 83 - HG LEU 31 6.31 +/- 0.62 0.174% * 0.2469% (0.58 0.02 0.02) = 0.000% T QG2 VAL 43 - HG LEU 31 6.34 +/- 0.62 0.169% * 0.0848% (0.20 0.02 0.02) = 0.000% QD1 ILE 89 - HG LEU 31 10.53 +/- 0.28 0.007% * 0.1524% (0.36 0.02 0.02) = 0.000% Distance limit 3.16 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 = 4.83, residual support = 232.1: * T HA LEU 31 - QD1 LEU 31 3.44 +/- 0.12 100.000% *100.0000% (1.00 4.83 232.13) = 100.000% kept Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 249 (1.33, 0.00, 23.44 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 232.1: * O T HB2 LEU 31 - QD1 LEU 31 2.73 +/- 0.09 96.914% * 96.9946% (1.00 4.87 232.13) = 99.993% kept HG LEU 98 - QD1 LEU 31 5.46 +/- 0.88 2.741% * 0.2094% (0.53 0.02 0.02) = 0.006% HG2 LYS+ 99 - QD1 LEU 31 9.03 +/- 0.70 0.086% * 0.3325% (0.84 0.02 0.02) = 0.000% HB3 LEU 80 - QD1 LEU 31 9.55 +/- 0.82 0.063% * 0.3842% (0.97 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 31 8.84 +/- 0.46 0.087% * 0.1636% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 31 10.32 +/- 0.50 0.035% * 0.2891% (0.73 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 31 11.38 +/- 0.73 0.021% * 0.3187% (0.80 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 31 9.99 +/- 0.37 0.041% * 0.1494% (0.38 0.02 0.02) = 0.000% HB2 LEU 63 - QD1 LEU 31 14.11 +/- 0.61 0.005% * 0.3570% (0.90 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 31 15.39 +/- 0.69 0.003% * 0.1494% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 31 19.03 +/- 0.63 0.001% * 0.3945% (0.99 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 31 18.13 +/- 0.91 0.001% * 0.2575% (0.65 0.02 0.02) = 0.000% Distance limit 3.65 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 = 232.1: * O T HB3 LEU 31 - QD1 LEU 31 2.10 +/- 0.08 99.923% * 98.6842% (1.00 4.87 232.13) = 100.000% kept QG1 VAL 24 - QD1 LEU 31 7.30 +/- 0.48 0.066% * 0.1816% (0.45 0.02 0.02) = 0.000% QB ALA 20 - QD1 LEU 31 11.10 +/- 0.54 0.005% * 0.2621% (0.65 0.02 0.02) = 0.000% QG1 VAL 107 - QD1 LEU 31 12.14 +/- 0.39 0.003% * 0.0710% (0.18 0.02 0.02) = 0.000% HG13 ILE 119 - QD1 LEU 31 16.63 +/- 0.49 0.000% * 0.4042% (1.00 0.02 0.02) = 0.000% QG2 VAL 107 - QD1 LEU 31 12.64 +/- 0.38 0.002% * 0.0548% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 LEU 31 16.91 +/- 0.62 0.000% * 0.1126% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD1 LEU 31 21.67 +/- 1.19 0.000% * 0.2294% (0.57 0.02 0.02) = 0.000% Distance limit 3.39 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 = 4.96, residual support = 232.1: * O T HG LEU 31 - QD1 LEU 31 2.12 +/- 0.02 97.246% * 98.6405% (0.80 4.96 232.13) = 99.996% kept QG1 VAL 41 - QD1 LEU 31 3.99 +/- 0.41 2.581% * 0.1239% (0.25 0.02 0.02) = 0.003% QD2 LEU 73 - QD1 LEU 31 6.24 +/- 0.57 0.172% * 0.4586% (0.92 0.02 1.23) = 0.001% QD1 ILE 56 - QD1 LEU 31 15.63 +/- 0.48 0.001% * 0.4957% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD1 LEU 31 15.91 +/- 1.01 0.001% * 0.2813% (0.57 0.02 0.02) = 0.000% Distance limit 3.14 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 = 232.1: * O T QD2 LEU 31 - QD1 LEU 31 2.10 +/- 0.04 98.542% * 99.3876% (1.00 4.62 232.13) = 99.997% kept QG2 VAL 83 - QD1 LEU 31 4.89 +/- 0.52 0.766% * 0.3123% (0.73 0.02 0.02) = 0.002% T QG2 VAL 43 - QD1 LEU 31 5.23 +/- 0.75 0.661% * 0.1072% (0.25 0.02 0.02) = 0.001% QD1 ILE 89 - QD1 LEU 31 8.08 +/- 0.37 0.031% * 0.1928% (0.45 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 = 5.72, residual support = 232.1: * T HA LEU 31 - QD2 LEU 31 2.20 +/- 0.56 99.849% * 99.9763% (1.00 5.72 232.13) = 100.000% kept T HA LEU 31 - QG2 VAL 43 7.56 +/- 0.56 0.151% * 0.0237% (0.07 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 1 structures by 0.04 A, kept. Peak 255 (1.33, 0.07, 21.81 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.1: * O T HB2 LEU 31 - QD2 LEU 31 2.86 +/- 0.40 90.471% * 97.2562% (1.00 5.76 232.13) = 99.994% kept HG LEU 98 - QD2 LEU 31 6.09 +/- 0.76 1.759% * 0.1776% (0.53 0.02 0.02) = 0.004% HB3 ASP- 44 - QG2 VAL 43 5.40 +/- 0.22 2.457% * 0.0183% (0.05 0.02 15.35) = 0.001% HG2 LYS+ 99 - QD2 LEU 31 9.06 +/- 0.75 0.137% * 0.2819% (0.84 0.02 0.02) = 0.000% HB3 LEU 80 - QD2 LEU 31 9.11 +/- 0.75 0.110% * 0.3258% (0.97 0.02 0.02) = 0.000% HB3 LEU 80 - QG2 VAL 43 6.64 +/- 0.88 0.925% * 0.0220% (0.07 0.02 0.02) = 0.000% HG LEU 98 - QG2 VAL 43 6.02 +/- 0.64 1.498% * 0.0120% (0.04 0.02 0.11) = 0.000% HB3 ASP- 44 - QD2 LEU 31 10.18 +/- 0.63 0.064% * 0.2703% (0.80 0.02 0.02) = 0.000% QB ALA 84 - QG2 VAL 43 5.71 +/- 0.31 1.690% * 0.0094% (0.03 0.02 0.02) = 0.000% T QB ALA 84 - QD2 LEU 31 8.99 +/- 0.51 0.109% * 0.1388% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 31 10.32 +/- 0.58 0.058% * 0.2451% (0.73 0.02 0.02) = 0.000% T HB2 LEU 31 - QG2 VAL 43 8.06 +/- 0.59 0.249% * 0.0228% (0.07 0.02 0.02) = 0.000% HB2 LEU 63 - QD2 LEU 31 12.73 +/- 0.66 0.016% * 0.3027% (0.90 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 31 10.92 +/- 0.29 0.036% * 0.1267% (0.38 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 43 8.35 +/- 0.32 0.187% * 0.0086% (0.03 0.02 0.02) = 0.000% HB2 LEU 63 - QG2 VAL 43 9.73 +/- 0.38 0.072% * 0.0205% (0.06 0.02 0.02) = 0.000% HB3 PRO 93 - QG2 VAL 43 9.09 +/- 0.57 0.113% * 0.0086% (0.03 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 31 14.64 +/- 0.57 0.006% * 0.1267% (0.38 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 31 17.53 +/- 1.15 0.003% * 0.2184% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 VAL 43 11.76 +/- 0.56 0.023% * 0.0191% (0.06 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 31 19.06 +/- 0.65 0.001% * 0.3346% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 111 - QG2 VAL 43 14.31 +/- 0.81 0.007% * 0.0226% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 VAL 43 14.81 +/- 0.60 0.006% * 0.0166% (0.05 0.02 0.02) = 0.000% QB ALA 124 - QG2 VAL 43 17.03 +/- 0.75 0.003% * 0.0148% (0.04 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 256 (1.12, 0.07, 21.81 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 232.1: * O T HB3 LEU 31 - QD2 LEU 31 2.90 +/- 0.16 97.781% * 98.7876% (1.00 5.76 232.13) = 99.999% kept QG1 VAL 24 - QD2 LEU 31 7.41 +/- 0.68 0.497% * 0.1538% (0.45 0.02 0.02) = 0.001% QB ALA 20 - QD2 LEU 31 9.37 +/- 0.49 0.095% * 0.2219% (0.65 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 VAL 43 7.47 +/- 1.01 0.654% * 0.0104% (0.03 0.02 0.02) = 0.000% T HB3 LEU 31 - QG2 VAL 43 8.05 +/- 0.76 0.247% * 0.0232% (0.07 0.02 0.02) = 0.000% QB ALA 20 - QG2 VAL 43 7.50 +/- 0.26 0.357% * 0.0150% (0.04 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 31 15.73 +/- 0.46 0.004% * 0.3422% (1.00 0.02 0.02) = 0.000% QG1 VAL 107 - QD2 LEU 31 12.01 +/- 0.42 0.020% * 0.0601% (0.18 0.02 0.02) = 0.000% QG2 VAL 107 - QD2 LEU 31 12.43 +/- 0.38 0.016% * 0.0464% (0.14 0.02 0.02) = 0.000% QG1 VAL 107 - QG2 VAL 43 8.94 +/- 0.49 0.136% * 0.0041% (0.01 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 VAL 43 8.64 +/- 0.46 0.163% * 0.0031% (0.01 0.02 0.02) = 0.000% HG13 ILE 119 - QG2 VAL 43 12.41 +/- 0.38 0.017% * 0.0232% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD2 LEU 31 16.84 +/- 0.83 0.003% * 0.0954% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 112 - QD2 LEU 31 20.90 +/- 1.41 0.001% * 0.1942% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG2 VAL 43 16.29 +/- 1.35 0.004% * 0.0131% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 VAL 43 15.20 +/- 0.38 0.005% * 0.0065% (0.02 0.02 0.02) = 0.000% Distance limit 3.42 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 = 0.801, support = 5.85, residual support = 232.1: * O T HG LEU 31 - QD2 LEU 31 2.12 +/- 0.01 84.259% * 98.7463% (0.80 5.85 232.13) = 99.982% kept QG1 VAL 41 - QD2 LEU 31 3.58 +/- 0.69 7.081% * 0.1051% (0.25 0.02 0.02) = 0.009% QD2 LEU 73 - QD2 LEU 31 4.40 +/- 0.50 1.348% * 0.3889% (0.92 0.02 1.23) = 0.006% QD2 LEU 73 - QG2 VAL 43 4.26 +/- 1.10 7.041% * 0.0263% (0.06 0.02 8.22) = 0.002% T HG LEU 31 - QG2 VAL 43 6.34 +/- 0.62 0.143% * 0.0228% (0.05 0.02 0.02) = 0.000% QG1 VAL 41 - QG2 VAL 43 6.38 +/- 0.43 0.121% * 0.0071% (0.02 0.02 1.83) = 0.000% QD1 ILE 56 - QD2 LEU 31 14.96 +/- 0.43 0.001% * 0.4204% (1.00 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 10.78 +/- 0.39 0.005% * 0.0284% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 121 - QD2 LEU 31 15.88 +/- 1.16 0.001% * 0.2385% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 121 - QG2 VAL 43 14.36 +/- 0.82 0.001% * 0.0161% (0.04 0.02 0.02) = 0.000% Distance limit 2.57 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 = 232.1: * O T QD1 LEU 31 - QD2 LEU 31 2.10 +/- 0.04 99.334% * 99.9707% (1.00 4.62 232.13) = 100.000% kept T QD1 LEU 31 - QG2 VAL 43 5.23 +/- 0.75 0.666% * 0.0293% (0.07 0.02 0.02) = 0.000% 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 = 0.673, support = 3.0, residual support = 40.7: * O T QB GLN 32 - HA GLN 32 2.38 +/- 0.09 84.331% * 35.3122% (0.69 2.96 43.61) = 91.548% kept T QB GLN 32 - HA LYS+ 33 4.10 +/- 0.26 3.616% * 56.8039% (0.71 4.62 12.56) = 6.314% kept T QB GLN 32 - HA GLU- 29 3.36 +/- 0.26 12.004% * 5.7941% (0.45 0.75 0.02) = 2.138% HG3 GLU- 100 - HA GLN 32 10.61 +/- 1.21 0.015% * 0.1912% (0.55 0.02 0.02) = 0.000% HB VAL 24 - HA GLU- 29 10.28 +/- 0.50 0.014% * 0.1541% (0.44 0.02 0.02) = 0.000% HG3 GLU- 100 - HA LYS+ 33 11.18 +/- 1.22 0.010% * 0.1968% (0.57 0.02 0.02) = 0.000% HB VAL 24 - HA GLN 32 14.05 +/- 0.40 0.002% * 0.2367% (0.68 0.02 0.02) = 0.000% HB2 PRO 68 - HA LYS+ 33 16.62 +/- 1.00 0.001% * 0.2269% (0.65 0.02 0.02) = 0.000% HB VAL 24 - HA LYS+ 33 16.74 +/- 0.37 0.001% * 0.2436% (0.70 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 29 15.67 +/- 1.15 0.001% * 0.1245% (0.36 0.02 0.02) = 0.000% HB2 GLU- 14 - HA LYS+ 33 13.84 +/- 1.70 0.003% * 0.0379% (0.11 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLN 32 20.00 +/- 0.84 0.000% * 0.2205% (0.63 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLU- 29 15.18 +/- 1.45 0.002% * 0.0240% (0.07 0.02 0.02) = 0.000% HB2 PRO 68 - HA GLU- 29 21.37 +/- 1.10 0.000% * 0.1435% (0.41 0.02 0.02) = 0.000% HB2 GLU- 14 - HA GLN 32 17.35 +/- 1.60 0.001% * 0.0369% (0.11 0.02 0.02) = 0.000% T HG2 PRO 58 - HA LYS+ 33 27.88 +/- 0.38 0.000% * 0.0486% (0.14 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLN 32 28.31 +/- 0.51 0.000% * 0.0473% (0.14 0.02 0.02) = 0.000% T HG3 PRO 52 - HA GLU- 29 26.58 +/- 0.49 0.000% * 0.0308% (0.09 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLN 32 28.79 +/- 0.43 0.000% * 0.0473% (0.14 0.02 0.02) = 0.000% T HG3 PRO 52 - HA LYS+ 33 29.02 +/- 0.49 0.000% * 0.0486% (0.14 0.02 0.02) = 0.000% T HG2 PRO 58 - HA GLU- 29 28.41 +/- 0.38 0.000% * 0.0308% (0.09 0.02 0.02) = 0.000% Distance limit 2.79 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 = 0.679, support = 3.18, residual support = 39.0: * O T QG GLN 32 - HA GLN 32 2.48 +/- 0.21 74.912% * 38.5758% (0.69 3.06 43.61) = 85.834% kept T QG GLN 32 - HA LYS+ 33 5.02 +/- 1.10 7.475% * 56.8463% (0.71 4.38 12.56) = 12.622% kept T QG GLN 32 - HA GLU- 29 3.64 +/- 1.01 17.565% * 2.9602% (0.45 0.36 0.02) = 1.544% T HB2 GLU- 100 - HA GLN 32 10.12 +/- 1.39 0.029% * 0.0701% (0.19 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA LYS+ 33 11.62 +/- 1.43 0.013% * 0.0721% (0.20 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 29 14.05 +/- 0.96 0.003% * 0.1423% (0.39 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 32 17.93 +/- 1.05 0.001% * 0.2186% (0.60 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 33 19.14 +/- 1.07 0.000% * 0.2250% (0.61 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLU- 29 15.47 +/- 1.36 0.002% * 0.0456% (0.12 0.02 0.02) = 0.000% HB VAL 107 - HA GLN 32 22.15 +/- 0.80 0.000% * 0.1529% (0.42 0.02 0.02) = 0.000% HB VAL 107 - HA LYS+ 33 22.91 +/- 0.73 0.000% * 0.1573% (0.43 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLU- 29 18.76 +/- 0.34 0.000% * 0.0365% (0.10 0.02 0.02) = 0.000% HB3 PHE 45 - HA GLN 32 20.47 +/- 0.47 0.000% * 0.0561% (0.15 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 29 23.11 +/- 0.79 0.000% * 0.0995% (0.27 0.02 0.02) = 0.000% HB3 PHE 45 - HA LYS+ 33 21.79 +/- 0.38 0.000% * 0.0577% (0.16 0.02 0.02) = 0.000% QE LYS+ 112 - HA LYS+ 33 26.45 +/- 1.16 0.000% * 0.0577% (0.16 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLN 32 26.81 +/- 0.99 0.000% * 0.0561% (0.15 0.02 0.02) = 0.000% QE LYS+ 112 - HA GLU- 29 26.82 +/- 1.10 0.000% * 0.0365% (0.10 0.02 0.02) = 0.000% T HB2 GLN 116 - HA LYS+ 33 30.04 +/- 0.32 0.000% * 0.0513% (0.14 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLN 32 30.18 +/- 0.30 0.000% * 0.0499% (0.14 0.02 0.02) = 0.000% T HB2 GLN 116 - HA GLU- 29 31.47 +/- 0.39 0.000% * 0.0325% (0.09 0.02 0.02) = 0.000% Distance limit 2.99 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 = 0.701, support = 2.98, residual support = 39.7: * O T HA GLN 32 - QB GLN 32 2.38 +/- 0.09 84.367% * 32.0847% (0.69 2.96 43.61) = 89.172% kept T HA LYS+ 33 - QB GLN 32 4.10 +/- 0.26 3.617% * 55.7996% (0.76 4.62 12.56) = 6.649% kept T HA GLU- 29 - QB GLN 32 3.36 +/- 0.26 12.009% * 10.5612% (0.90 0.75 0.02) = 4.178% kept HA VAL 70 - QB GLN 32 12.89 +/- 0.38 0.003% * 0.1416% (0.45 0.02 0.02) = 0.000% HA VAL 18 - QB GLN 32 14.76 +/- 0.72 0.002% * 0.2916% (0.92 0.02 0.02) = 0.000% HB2 SER 82 - QB GLN 32 15.99 +/- 1.15 0.001% * 0.3049% (0.97 0.02 0.02) = 0.000% HA ALA 88 - QB GLN 32 20.12 +/- 0.56 0.000% * 0.2294% (0.73 0.02 0.02) = 0.000% HA SER 48 - QB GLN 32 23.81 +/- 0.64 0.000% * 0.2916% (0.92 0.02 0.02) = 0.000% T HD2 PRO 52 - QB GLN 32 26.71 +/- 0.62 0.000% * 0.1538% (0.49 0.02 0.02) = 0.000% HA GLN 116 - QB GLN 32 26.38 +/- 0.29 0.000% * 0.1416% (0.45 0.02 0.02) = 0.000% Distance limit 3.10 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 = 3.18, residual support = 43.6: * O T QG GLN 32 - QB GLN 32 2.09 +/- 0.03 99.994% * 98.5137% (1.00 3.18 43.61) = 100.000% kept HB2 GLU- 100 - QB GLN 32 11.27 +/- 1.24 0.005% * 0.1725% (0.28 0.02 0.02) = 0.000% QG GLU- 79 - QB GLN 32 15.34 +/- 0.96 0.001% * 0.5383% (0.87 0.02 0.02) = 0.000% HB VAL 107 - QB GLN 32 21.05 +/- 0.70 0.000% * 0.3764% (0.61 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLN 32 18.66 +/- 0.44 0.000% * 0.1382% (0.22 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLN 32 24.69 +/- 0.94 0.000% * 0.1382% (0.22 0.02 0.02) = 0.000% HB2 GLN 116 - QB GLN 32 28.23 +/- 0.27 0.000% * 0.1228% (0.20 0.02 0.02) = 0.000% Distance limit 2.67 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 = 0.704, support = 3.16, residual support = 38.2: * O T HA GLN 32 - QG GLN 32 2.48 +/- 0.21 74.943% * 35.7918% (0.69 3.06 43.61) = 83.672% kept T HA LYS+ 33 - QG GLN 32 5.02 +/- 1.10 7.482% * 57.0232% (0.76 4.38 12.56) = 13.309% kept T HA GLU- 29 - QG GLN 32 3.64 +/- 1.01 17.569% * 5.5099% (0.90 0.36 0.02) = 3.020% kept HA VAL 70 - QG GLN 32 13.42 +/- 0.45 0.003% * 0.1526% (0.45 0.02 0.02) = 0.000% HB2 SER 82 - QG GLN 32 15.43 +/- 1.61 0.001% * 0.3285% (0.97 0.02 0.02) = 0.000% HA VAL 18 - QG GLN 32 15.33 +/- 0.87 0.001% * 0.3142% (0.92 0.02 0.02) = 0.000% HA ALA 88 - QG GLN 32 19.60 +/- 1.35 0.000% * 0.2472% (0.73 0.02 0.02) = 0.000% HA SER 48 - QG GLN 32 23.83 +/- 1.38 0.000% * 0.3142% (0.92 0.02 0.02) = 0.000% HD2 PRO 52 - QG GLN 32 26.70 +/- 1.14 0.000% * 0.1657% (0.49 0.02 0.02) = 0.000% T HA GLN 116 - QG GLN 32 26.53 +/- 0.48 0.000% * 0.1526% (0.45 0.02 0.02) = 0.000% Distance limit 3.75 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 = 3.18, residual support = 43.6: * O T QB GLN 32 - QG GLN 32 2.09 +/- 0.03 99.990% * 97.9848% (1.00 3.18 43.61) = 100.000% kept HB VAL 24 - QG GLN 32 11.58 +/- 1.49 0.005% * 0.6117% (0.99 0.02 0.02) = 0.000% HG3 GLU- 100 - QG GLN 32 11.59 +/- 1.09 0.004% * 0.4942% (0.80 0.02 0.02) = 0.000% HB2 PRO 68 - QG GLN 32 19.05 +/- 0.81 0.000% * 0.5697% (0.92 0.02 0.02) = 0.000% HB2 GLU- 14 - QG GLN 32 15.30 +/- 1.36 0.001% * 0.0952% (0.15 0.02 0.02) = 0.000% HG3 PRO 52 - QG GLN 32 25.61 +/- 1.10 0.000% * 0.1221% (0.20 0.02 0.02) = 0.000% HG2 PRO 58 - QG GLN 32 26.58 +/- 0.63 0.000% * 0.1221% (0.20 0.02 0.02) = 0.000% Distance limit 2.75 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 = 6.47, residual support = 159.8: * O T QB LYS+ 33 - HA LYS+ 33 2.20 +/- 0.04 98.837% * 95.9219% (1.00 6.47 159.82) = 99.999% kept T QB LYS+ 33 - HA GLN 32 5.36 +/- 0.21 0.485% * 0.0763% (0.26 0.02 12.56) = 0.000% T QB LYS+ 33 - HA GLU- 29 5.99 +/- 0.59 0.281% * 0.0828% (0.28 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 29 5.97 +/- 0.13 0.255% * 0.0207% (0.07 0.02 19.69) = 0.000% HB3 GLN 30 - HA LYS+ 33 7.69 +/- 0.18 0.055% * 0.0740% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 33 9.57 +/- 0.37 0.015% * 0.1220% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 32 7.63 +/- 0.20 0.059% * 0.0190% (0.06 0.02 1.58) = 0.000% HB3 LYS+ 38 - HA GLN 32 10.81 +/- 0.17 0.007% * 0.0314% (0.11 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 33 17.31 +/- 0.47 0.000% * 0.2739% (0.92 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 33 18.32 +/- 0.34 0.000% * 0.2807% (0.95 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 33 19.17 +/- 0.38 0.000% * 0.2807% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 33 19.54 +/- 0.26 0.000% * 0.2909% (0.98 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 32 15.84 +/- 0.50 0.001% * 0.0722% (0.24 0.02 0.02) = 0.000% T QB LYS+ 81 - HA GLU- 29 16.98 +/- 0.54 0.000% * 0.0800% (0.27 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LYS+ 33 21.97 +/- 0.55 0.000% * 0.2864% (0.97 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLN 32 17.53 +/- 0.40 0.000% * 0.0722% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLU- 29 15.83 +/- 0.25 0.001% * 0.0341% (0.11 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 29 18.90 +/- 0.56 0.000% * 0.0784% (0.26 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 29 19.03 +/- 0.41 0.000% * 0.0784% (0.26 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 32 18.89 +/- 0.42 0.000% * 0.0748% (0.25 0.02 0.02) = 0.000% T QB LYS+ 81 - HA GLN 32 19.65 +/- 0.56 0.000% * 0.0736% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 32 20.46 +/- 0.68 0.000% * 0.0704% (0.24 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 29 21.34 +/- 0.32 0.000% * 0.0812% (0.27 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 33 26.57 +/- 0.93 0.000% * 0.2941% (0.99 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 29 22.48 +/- 1.03 0.000% * 0.0821% (0.28 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 29 22.28 +/- 0.54 0.000% * 0.0765% (0.26 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLN 32 24.13 +/- 0.98 0.000% * 0.0756% (0.25 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 33 27.68 +/- 0.41 0.000% * 0.1680% (0.57 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 33 25.55 +/- 1.05 0.000% * 0.0740% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 33 33.15 +/- 0.49 0.000% * 0.2864% (0.97 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 29 26.76 +/- 0.47 0.000% * 0.0469% (0.16 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 32 27.51 +/- 0.53 0.000% * 0.0432% (0.15 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 29 31.42 +/- 0.55 0.000% * 0.0800% (0.27 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 33 28.72 +/- 0.54 0.000% * 0.0458% (0.15 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 33 31.38 +/- 0.48 0.000% * 0.0740% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 32 33.43 +/- 0.55 0.000% * 0.0736% (0.25 0.02 0.02) = 0.000% HG LEU 123 - HA GLN 32 27.00 +/- 0.96 0.000% * 0.0190% (0.06 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 29 26.19 +/- 0.55 0.000% * 0.0128% (0.04 0.02 0.02) = 0.000% HG LEU 123 - HA GLU- 29 29.11 +/- 0.98 0.000% * 0.0207% (0.07 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLU- 29 29.23 +/- 0.48 0.000% * 0.0207% (0.07 0.02 0.02) = 0.000% HB2 MET 92 - HA GLN 32 27.23 +/- 0.60 0.000% * 0.0118% (0.04 0.02 0.02) = 0.000% T HB3 PRO 52 - HA GLN 32 30.66 +/- 0.51 0.000% * 0.0190% (0.06 0.02 0.02) = 0.000% Distance limit 2.88 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 = 6.27, residual support = 159.8: * O T HG3 LYS+ 33 - HA LYS+ 33 3.10 +/- 0.18 92.729% * 95.9657% (1.00 6.27 159.82) = 99.993% kept T HG3 LYS+ 33 - HA GLU- 29 7.22 +/- 1.96 3.601% * 0.0855% (0.28 0.02 0.02) = 0.003% T HG3 LYS+ 33 - HA GLN 32 6.13 +/- 0.91 3.134% * 0.0788% (0.26 0.02 12.56) = 0.003% HB3 LEU 73 - HA LYS+ 33 12.08 +/- 0.54 0.028% * 0.2955% (0.97 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 33 13.16 +/- 2.26 0.033% * 0.2452% (0.80 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 33 11.09 +/- 0.21 0.045% * 0.1611% (0.53 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLU- 29 10.35 +/- 0.44 0.072% * 0.0825% (0.27 0.02 0.02) = 0.000% QB LEU 98 - HA GLN 32 9.43 +/- 0.35 0.123% * 0.0414% (0.14 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 33 14.02 +/- 0.34 0.011% * 0.3035% (0.99 0.02 0.02) = 0.000% HB3 LEU 73 - HA GLN 32 12.45 +/- 0.53 0.024% * 0.0760% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 33 16.55 +/- 1.67 0.005% * 0.2897% (0.95 0.02 0.02) = 0.000% QB LEU 98 - HA GLU- 29 12.04 +/- 0.37 0.029% * 0.0450% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLN 32 14.05 +/- 1.89 0.016% * 0.0745% (0.24 0.02 0.02) = 0.000% QB ALA 12 - HA GLU- 29 14.97 +/- 2.45 0.013% * 0.0685% (0.22 0.02 0.02) = 0.000% HB VAL 42 - HA GLN 32 14.71 +/- 0.44 0.009% * 0.0781% (0.25 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 33 14.12 +/- 0.68 0.011% * 0.0472% (0.15 0.02 0.02) = 0.000% HB VAL 42 - HA GLU- 29 15.61 +/- 0.45 0.006% * 0.0847% (0.28 0.02 0.02) = 0.000% QB ALA 12 - HA GLN 32 16.55 +/- 2.29 0.007% * 0.0631% (0.21 0.02 0.02) = 0.000% HG LEU 98 - HA GLN 32 12.23 +/- 0.83 0.029% * 0.0122% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 33 21.15 +/- 1.23 0.001% * 0.3035% (0.99 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 33 20.33 +/- 0.80 0.001% * 0.2452% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 33 17.34 +/- 0.58 0.003% * 0.0851% (0.28 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLU- 29 13.39 +/- 0.57 0.015% * 0.0132% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA GLU- 29 18.66 +/- 1.68 0.002% * 0.0809% (0.26 0.02 0.02) = 0.000% QB ALA 84 - HA GLU- 29 14.42 +/- 0.37 0.010% * 0.0190% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLU- 29 15.07 +/- 0.55 0.008% * 0.0238% (0.08 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 33 18.04 +/- 0.43 0.002% * 0.0682% (0.22 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 29 14.35 +/- 0.90 0.011% * 0.0132% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLN 32 18.54 +/- 0.89 0.002% * 0.0631% (0.21 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 33 18.58 +/- 0.63 0.002% * 0.0472% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HA GLN 32 16.07 +/- 0.42 0.005% * 0.0175% (0.06 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA GLU- 29 20.78 +/- 1.06 0.001% * 0.0685% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA GLN 32 17.83 +/- 0.58 0.003% * 0.0219% (0.07 0.02 0.02) = 0.000% HB2 LEU 80 - HA GLN 32 16.50 +/- 0.67 0.004% * 0.0122% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLU- 29 23.17 +/- 1.24 0.001% * 0.0847% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LYS+ 33 22.66 +/- 1.30 0.001% * 0.0764% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA GLN 32 23.66 +/- 1.19 0.001% * 0.0781% (0.25 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 33 24.96 +/- 0.55 0.000% * 0.0764% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 33 32.02 +/- 0.40 0.000% * 0.2746% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLN 32 22.57 +/- 1.23 0.001% * 0.0196% (0.06 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLU- 29 23.50 +/- 0.62 0.001% * 0.0213% (0.07 0.02 0.02) = 0.000% HB3 PRO 93 - HA GLN 32 24.45 +/- 0.62 0.000% * 0.0196% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA GLU- 29 25.59 +/- 1.08 0.000% * 0.0213% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLU- 29 32.30 +/- 0.45 0.000% * 0.0767% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA GLN 32 31.94 +/- 0.49 0.000% * 0.0706% (0.23 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.01 A, kept. Peak 273 (1.63, 4.01, 59.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.03, residual support = 159.8: * T QD LYS+ 33 - HA LYS+ 33 3.27 +/- 0.69 97.409% * 97.6862% (1.00 5.03 159.82) = 99.997% kept T QD LYS+ 33 - HA GLU- 29 6.81 +/- 1.34 1.258% * 0.1084% (0.28 0.02 0.02) = 0.001% T QD LYS+ 33 - HA GLN 32 6.72 +/- 1.15 1.311% * 0.0999% (0.26 0.02 12.56) = 0.001% HD2 LYS+ 74 - HA LYS+ 33 18.82 +/- 0.38 0.004% * 0.2199% (0.57 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 33 21.91 +/- 0.41 0.002% * 0.3369% (0.87 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLU- 29 17.25 +/- 0.35 0.007% * 0.0614% (0.16 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 33 26.11 +/- 1.11 0.001% * 0.3884% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA GLN 32 19.16 +/- 0.46 0.004% * 0.0566% (0.15 0.02 0.02) = 0.000% QB ALA 57 - HA GLU- 29 21.28 +/- 0.40 0.002% * 0.0941% (0.24 0.02 0.02) = 0.000% QB ALA 57 - HA GLN 32 22.51 +/- 0.43 0.001% * 0.0866% (0.22 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 33 32.02 +/- 1.04 0.000% * 0.3483% (0.90 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLN 32 27.57 +/- 1.17 0.000% * 0.0999% (0.26 0.02 0.02) = 0.000% HB3 LEU 123 - HA GLU- 29 30.06 +/- 1.16 0.000% * 0.1084% (0.28 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLN 32 30.85 +/- 1.19 0.000% * 0.0896% (0.23 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA GLU- 29 31.46 +/- 1.20 0.000% * 0.0973% (0.25 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LYS+ 33 34.19 +/- 0.64 0.000% * 0.0769% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLU- 29 32.53 +/- 0.56 0.000% * 0.0215% (0.06 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA GLN 32 34.46 +/- 0.62 0.000% * 0.0198% (0.05 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.08 A, kept. Peak 274 (2.92, 4.01, 59.34 ppm): 24 chemical-shift based assignments, quality = 0.904, support = 5.4, residual support = 143.4: * T QE LYS+ 33 - HA LYS+ 33 3.42 +/- 0.85 27.615% * 78.5679% (1.00 5.70 159.82) = 88.597% kept T HB2 ASN 35 - HA GLN 32 2.63 +/- 0.18 62.936% * 2.6894% (0.09 2.22 6.93) = 6.912% kept T HB2 ASN 28 - HA GLU- 29 3.77 +/- 0.03 6.444% * 17.0301% (0.27 4.51 29.38) = 4.481% kept T QE LYS+ 33 - HA GLN 32 6.33 +/- 1.82 1.257% * 0.0709% (0.26 0.02 12.56) = 0.004% T HB2 ASN 35 - HA LYS+ 33 5.33 +/- 0.18 0.825% * 0.0941% (0.34 0.02 0.65) = 0.003% T QE LYS+ 33 - HA GLU- 29 6.76 +/- 2.06 0.672% * 0.0770% (0.28 0.02 0.02) = 0.002% T HB2 ASN 28 - HA GLN 32 7.08 +/- 0.36 0.161% * 0.0695% (0.25 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LYS+ 33 10.09 +/- 0.21 0.018% * 0.2703% (0.98 0.02 0.02) = 0.000% T HB2 ASN 35 - HA GLU- 29 8.22 +/- 0.21 0.061% * 0.0263% (0.10 0.02 0.02) = 0.000% HB2 ASN 69 - HA LYS+ 33 13.33 +/- 1.15 0.004% * 0.0425% (0.15 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 33 19.80 +/- 1.70 0.000% * 0.2473% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 29 14.82 +/- 0.40 0.002% * 0.0529% (0.19 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 33 19.01 +/- 0.52 0.000% * 0.1894% (0.69 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLN 32 15.50 +/- 0.55 0.001% * 0.0487% (0.18 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLU- 29 21.39 +/- 1.67 0.000% * 0.0690% (0.25 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLU- 29 16.91 +/- 0.52 0.001% * 0.0171% (0.06 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 29 20.44 +/- 0.56 0.000% * 0.0498% (0.18 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 33 21.40 +/- 0.51 0.000% * 0.0614% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 33 25.50 +/- 0.57 0.000% * 0.1784% (0.65 0.02 0.02) = 0.000% T QE LYS+ 65 - HA GLN 32 22.10 +/- 1.58 0.000% * 0.0636% (0.23 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLN 32 16.50 +/- 1.15 0.001% * 0.0109% (0.04 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 29 19.11 +/- 1.10 0.000% * 0.0119% (0.04 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLN 32 24.25 +/- 0.51 0.000% * 0.0459% (0.17 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA GLN 32 20.56 +/- 0.58 0.000% * 0.0158% (0.06 0.02 0.02) = 0.000% Distance limit 3.43 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 = 6.46, residual support = 159.8: * O T HA LYS+ 33 - QB LYS+ 33 2.20 +/- 0.04 98.140% * 98.1680% (1.00 6.47 159.82) = 99.998% kept T HA GLU- 29 - QB LYS+ 33 5.99 +/- 0.59 0.280% * 0.2931% (0.97 0.02 0.02) = 0.001% HB2 SER 37 - QB LYS+ 33 5.14 +/- 0.72 1.068% * 0.0676% (0.22 0.02 0.02) = 0.001% T HA GLN 32 - QB LYS+ 33 5.36 +/- 0.21 0.482% * 0.0844% (0.28 0.02 12.56) = 0.000% HA VAL 70 - QB LYS+ 33 9.09 +/- 0.62 0.023% * 0.2634% (0.87 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 33 11.17 +/- 0.80 0.007% * 0.2873% (0.95 0.02 0.02) = 0.000% HB2 SER 82 - QB LYS+ 33 18.20 +/- 1.02 0.000% * 0.2724% (0.90 0.02 0.02) = 0.000% HA GLN 116 - QB LYS+ 33 23.59 +/- 0.55 0.000% * 0.2634% (0.87 0.02 0.02) = 0.000% HA SER 48 - QB LYS+ 33 22.67 +/- 0.59 0.000% * 0.1598% (0.53 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 33 21.13 +/- 0.38 0.000% * 0.0937% (0.31 0.02 0.02) = 0.000% T HD2 PRO 52 - QB LYS+ 33 25.21 +/- 0.64 0.000% * 0.0469% (0.15 0.02 0.02) = 0.000% Distance limit 3.07 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 = 6.2, residual support = 159.8: * O T HG3 LYS+ 33 - QB LYS+ 33 2.48 +/- 0.07 99.848% * 97.4133% (1.00 6.20 159.82) = 100.000% kept HB3 LEU 73 - QB LYS+ 33 8.80 +/- 0.49 0.055% * 0.3035% (0.97 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 33 10.60 +/- 2.01 0.035% * 0.2518% (0.80 0.02 0.02) = 0.000% T QB LEU 98 - QB LYS+ 33 9.69 +/- 0.22 0.029% * 0.1654% (0.53 0.02 0.02) = 0.000% HB VAL 42 - QB LYS+ 33 11.17 +/- 0.40 0.012% * 0.3117% (0.99 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QB LYS+ 33 15.52 +/- 1.38 0.002% * 0.2975% (0.95 0.02 0.02) = 0.000% HG LEU 98 - QB LYS+ 33 12.11 +/- 0.68 0.008% * 0.0485% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 33 13.43 +/- 0.54 0.004% * 0.0874% (0.28 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 33 17.12 +/- 1.35 0.001% * 0.3117% (0.99 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QB LYS+ 33 17.68 +/- 0.76 0.001% * 0.2518% (0.80 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 33 15.07 +/- 0.44 0.002% * 0.0700% (0.22 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 33 15.22 +/- 0.59 0.002% * 0.0485% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 33 19.83 +/- 1.05 0.000% * 0.0784% (0.25 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 33 20.68 +/- 0.54 0.000% * 0.0784% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 33 27.23 +/- 0.43 0.000% * 0.2820% (0.90 0.02 0.02) = 0.000% Distance limit 3.16 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 = 159.8: * O T QD LYS+ 33 - QB LYS+ 33 2.24 +/- 0.24 99.998% * 98.6258% (1.00 5.06 159.82) = 100.000% kept T HD2 LYS+ 74 - QB LYS+ 33 14.87 +/- 0.38 0.001% * 0.2205% (0.57 0.02 0.02) = 0.000% QB ALA 57 - QB LYS+ 33 17.98 +/- 0.42 0.000% * 0.3379% (0.87 0.02 0.02) = 0.000% T HB3 LEU 123 - QB LYS+ 33 22.58 +/- 1.07 0.000% * 0.3895% (1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 33 27.48 +/- 0.96 0.000% * 0.3493% (0.90 0.02 0.02) = 0.000% T HG3 ARG+ 54 - QB LYS+ 33 28.60 +/- 0.60 0.000% * 0.0771% (0.20 0.02 0.02) = 0.000% Distance limit 2.86 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 = 159.8: * T QE LYS+ 33 - QB LYS+ 33 2.83 +/- 0.63 98.082% * 98.6245% (1.00 5.63 159.82) = 99.997% kept HB2 ASN 35 - QB LYS+ 33 6.02 +/- 0.15 1.660% * 0.1194% (0.34 0.02 0.65) = 0.002% HB2 ASN 28 - QB LYS+ 33 8.59 +/- 0.52 0.205% * 0.3432% (0.98 0.02 0.02) = 0.001% HB2 ASN 69 - QB LYS+ 33 11.44 +/- 1.02 0.040% * 0.0540% (0.15 0.02 0.02) = 0.000% T QE LYS+ 65 - QB LYS+ 33 16.04 +/- 1.58 0.005% * 0.3140% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 33 16.38 +/- 0.51 0.004% * 0.2405% (0.69 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 33 17.29 +/- 0.49 0.003% * 0.0779% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 33 21.04 +/- 0.62 0.001% * 0.2265% (0.65 0.02 0.02) = 0.000% Distance limit 5.50 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 = 6.26, residual support = 159.8: * O T HA LYS+ 33 - HG3 LYS+ 33 3.10 +/- 0.18 70.648% * 93.9818% (1.00 6.27 159.82) = 99.956% kept HB2 SER 37 - HG3 LYS+ 33 5.26 +/- 2.33 22.224% * 0.0668% (0.22 0.02 0.02) = 0.022% T HA GLU- 29 - HG3 LYS+ 33 7.22 +/- 1.96 3.538% * 0.2894% (0.97 0.02 0.02) = 0.015% T HA GLN 32 - HG3 LYS+ 33 6.13 +/- 0.91 2.969% * 0.0834% (0.28 0.02 12.56) = 0.004% HA VAL 18 - HG3 LYS+ 65 8.26 +/- 1.26 0.389% * 0.2450% (0.82 0.02 0.02) = 0.001% HA VAL 70 - HG3 LYS+ 33 9.66 +/- 1.55 0.095% * 0.2601% (0.87 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 33 12.63 +/- 0.89 0.020% * 0.2837% (0.95 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 65 12.80 +/- 0.93 0.021% * 0.2246% (0.75 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 12.04 +/- 0.79 0.025% * 0.0588% (0.20 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 65 15.06 +/- 0.57 0.006% * 0.2246% (0.75 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 106 14.52 +/- 0.42 0.007% * 0.1653% (0.55 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 106 15.20 +/- 0.51 0.006% * 0.1653% (0.55 0.02 0.02) = 0.000% HA VAL 70 - HG3 LYS+ 102 15.49 +/- 1.11 0.006% * 0.1292% (0.43 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 102 16.55 +/- 1.67 0.004% * 0.1490% (0.50 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 102 14.05 +/- 1.89 0.012% * 0.0414% (0.14 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 106 17.42 +/- 0.93 0.003% * 0.1803% (0.60 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 33 20.69 +/- 1.73 0.001% * 0.2690% (0.90 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 102 18.66 +/- 1.68 0.002% * 0.1438% (0.48 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 65 21.15 +/- 1.23 0.001% * 0.2590% (0.86 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 106 19.39 +/- 1.16 0.001% * 0.1709% (0.57 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 LYS+ 106 20.33 +/- 0.80 0.001% * 0.1906% (0.64 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 106 20.78 +/- 1.06 0.001% * 0.1839% (0.61 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 102 16.21 +/- 1.52 0.004% * 0.0332% (0.11 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 20.46 +/- 1.57 0.001% * 0.1363% (0.45 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 LYS+ 65 23.17 +/- 1.24 0.001% * 0.2499% (0.83 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 65 18.90 +/- 1.46 0.002% * 0.0577% (0.19 0.02 0.02) = 0.000% HA VAL 18 - HG3 LYS+ 102 21.50 +/- 1.06 0.001% * 0.1409% (0.47 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 102 21.86 +/- 1.59 0.001% * 0.1336% (0.45 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 18.54 +/- 0.89 0.002% * 0.0530% (0.18 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 18.16 +/- 0.94 0.002% * 0.0460% (0.15 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 102 22.91 +/- 1.29 0.001% * 0.1292% (0.43 0.02 0.02) = 0.000% HA GLN 116 - HG3 LYS+ 33 26.08 +/- 0.98 0.000% * 0.2601% (0.87 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 22.88 +/- 1.00 0.000% * 0.1003% (0.33 0.02 0.02) = 0.000% HB2 SER 37 - HG3 LYS+ 106 19.83 +/- 0.62 0.001% * 0.0424% (0.14 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 19.95 +/- 1.38 0.001% * 0.0400% (0.13 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 25.70 +/- 0.92 0.000% * 0.1578% (0.53 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 23.68 +/- 0.76 0.000% * 0.0926% (0.31 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 23.66 +/- 1.19 0.000% * 0.0720% (0.24 0.02 0.02) = 0.000% HB2 SER 82 - HG3 LYS+ 65 28.69 +/- 1.27 0.000% * 0.2323% (0.77 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 20.30 +/- 0.95 0.001% * 0.0294% (0.10 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 27.00 +/- 1.05 0.000% * 0.0799% (0.27 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 30.43 +/- 0.93 0.000% * 0.0784% (0.26 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 28.35 +/- 0.82 0.000% * 0.0463% (0.15 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 29.59 +/- 1.04 0.000% * 0.0230% (0.08 0.02 0.02) = 0.000% Distance limit 3.66 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 = 0.839, support = 6.02, residual support = 147.8: * O T QB LYS+ 33 - HG3 LYS+ 33 2.48 +/- 0.07 44.376% * 60.7538% (1.00 6.20 159.82) = 59.750% kept O T QB LYS+ 106 - HG3 LYS+ 106 2.41 +/- 0.06 53.533% * 33.9221% (0.60 5.75 130.04) = 40.245% kept HB ILE 103 - HG3 LYS+ 106 4.87 +/- 0.45 0.901% * 0.1179% (0.60 0.02 0.02) = 0.002% HB3 ASP- 105 - HG3 LYS+ 106 5.13 +/- 0.21 0.589% * 0.1222% (0.62 0.02 20.40) = 0.002% HB ILE 103 - HG3 LYS+ 102 6.48 +/- 0.88 0.262% * 0.0922% (0.47 0.02 22.54) = 0.001% HB3 GLN 30 - HG3 LYS+ 33 6.30 +/- 1.01 0.279% * 0.0489% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 65 10.53 +/- 1.44 0.013% * 0.1563% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 33 10.20 +/- 1.53 0.015% * 0.0806% (0.41 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 102 11.18 +/- 1.21 0.007% * 0.0922% (0.47 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 102 11.96 +/- 1.12 0.005% * 0.0955% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 102 12.00 +/- 2.03 0.007% * 0.0401% (0.20 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 33 15.89 +/- 1.79 0.001% * 0.1810% (0.92 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 106 15.83 +/- 0.98 0.001% * 0.1235% (0.63 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 13.70 +/- 1.30 0.002% * 0.0422% (0.22 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 102 15.52 +/- 1.38 0.001% * 0.0974% (0.50 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 65 17.12 +/- 1.35 0.000% * 0.1694% (0.86 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 65 15.71 +/- 1.16 0.001% * 0.0959% (0.49 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 65 17.53 +/- 0.44 0.000% * 0.1660% (0.85 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 33 17.98 +/- 0.38 0.000% * 0.1855% (0.95 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 106 15.63 +/- 0.72 0.001% * 0.0706% (0.36 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 33 18.46 +/- 0.82 0.000% * 0.1922% (0.98 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 33 18.30 +/- 0.39 0.000% * 0.1855% (0.95 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 65 18.41 +/- 1.46 0.000% * 0.1634% (0.83 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 106 17.48 +/- 0.95 0.000% * 0.1203% (0.61 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 LYS+ 106 17.68 +/- 0.76 0.000% * 0.1246% (0.64 0.02 0.02) = 0.000% T QB LYS+ 106 - HG3 LYS+ 65 18.87 +/- 0.65 0.000% * 0.1602% (0.82 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 33 21.01 +/- 1.30 0.000% * 0.1893% (0.97 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 106 14.82 +/- 0.74 0.001% * 0.0192% (0.10 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 106 20.65 +/- 1.81 0.000% * 0.1150% (0.59 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 106 17.66 +/- 0.86 0.000% * 0.0512% (0.26 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 106 16.53 +/- 1.13 0.001% * 0.0311% (0.16 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 65 17.71 +/- 1.18 0.000% * 0.0422% (0.22 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 102 16.70 +/- 1.41 0.001% * 0.0243% (0.12 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 17.17 +/- 0.53 0.000% * 0.0311% (0.16 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 102 21.93 +/- 1.97 0.000% * 0.0899% (0.46 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 65 23.79 +/- 0.63 0.000% * 0.1602% (0.82 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 102 22.00 +/- 0.98 0.000% * 0.0940% (0.48 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 65 24.38 +/- 1.12 0.000% * 0.1634% (0.83 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 33 25.35 +/- 1.29 0.000% * 0.1944% (0.99 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 18.89 +/- 0.70 0.000% * 0.0311% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 LYS+ 65 21.72 +/- 1.17 0.000% * 0.0696% (0.36 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 102 23.11 +/- 1.24 0.000% * 0.0966% (0.49 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 106 24.12 +/- 1.02 0.000% * 0.1203% (0.61 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 65 25.97 +/- 1.35 0.000% * 0.1679% (0.86 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 20.73 +/- 1.22 0.000% * 0.0422% (0.22 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 33 25.80 +/- 0.53 0.000% * 0.1110% (0.57 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 24.09 +/- 1.58 0.000% * 0.0489% (0.25 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 65 22.39 +/- 1.49 0.000% * 0.0261% (0.13 0.02 0.02) = 0.000% HB ILE 56 - HG3 LYS+ 102 25.33 +/- 1.05 0.000% * 0.0552% (0.28 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 33 31.08 +/- 0.62 0.000% * 0.1893% (0.97 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 22.40 +/- 1.39 0.000% * 0.0243% (0.12 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 33 27.16 +/- 0.49 0.000% * 0.0303% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 29.55 +/- 0.51 0.000% * 0.0489% (0.25 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 102 24.43 +/- 1.20 0.000% * 0.0150% (0.08 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 102 33.48 +/- 1.03 0.000% * 0.0940% (0.48 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 28.77 +/- 1.11 0.000% * 0.0243% (0.12 0.02 0.02) = 0.000% Distance limit 2.77 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 = 159.8: * O T QD LYS+ 33 - HG3 LYS+ 33 2.43 +/- 0.17 99.934% * 94.7691% (1.00 4.55 159.82) = 100.000% kept QB ALA 57 - HG3 LYS+ 65 9.41 +/- 1.15 0.041% * 0.3118% (0.75 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 65 11.83 +/- 1.51 0.010% * 0.2035% (0.49 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 106 13.87 +/- 0.97 0.003% * 0.2372% (0.57 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 65 15.44 +/- 1.29 0.002% * 0.3595% (0.86 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 65 16.88 +/- 1.30 0.001% * 0.3595% (0.86 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 106 15.92 +/- 0.61 0.001% * 0.2295% (0.55 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 106 15.65 +/- 1.24 0.002% * 0.1498% (0.36 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 33 16.81 +/- 0.50 0.001% * 0.2357% (0.57 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 102 16.89 +/- 1.44 0.001% * 0.2068% (0.50 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 106 17.88 +/- 1.05 0.001% * 0.2645% (0.64 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 106 18.95 +/- 1.22 0.001% * 0.2645% (0.64 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 33 20.16 +/- 0.50 0.000% * 0.3611% (0.87 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 33 24.78 +/- 1.84 0.000% * 0.4163% (1.00 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 102 22.32 +/- 1.77 0.000% * 0.2068% (0.50 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 65 23.57 +/- 0.91 0.000% * 0.3224% (0.77 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 65 19.12 +/- 1.83 0.001% * 0.0711% (0.17 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 102 22.98 +/- 0.79 0.000% * 0.1794% (0.43 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 102 22.18 +/- 1.30 0.000% * 0.1171% (0.28 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 102 24.04 +/- 1.62 0.000% * 0.1855% (0.45 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 LYS+ 33 30.58 +/- 1.12 0.000% * 0.3733% (0.90 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 106 24.74 +/- 0.87 0.000% * 0.0524% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 33 32.11 +/- 0.72 0.000% * 0.0824% (0.20 0.02 0.02) = 0.000% HG3 ARG+ 54 - HG3 LYS+ 102 34.22 +/- 1.11 0.000% * 0.0409% (0.10 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.10 A, kept. Peak 292 (2.92, 1.38, 25.23 ppm): 32 chemical-shift based assignments, quality = 0.93, support = 4.99, residual support = 159.5: * O T QE LYS+ 33 - HG3 LYS+ 33 2.54 +/- 0.56 58.170% * 59.7856% (1.00 5.31 159.82) = 69.180% kept O T QE LYS+ 65 - HG3 LYS+ 65 2.77 +/- 0.62 41.550% * 37.2889% (0.77 4.28 158.70) = 30.820% kept HB2 ASN 35 - HG3 LYS+ 33 6.67 +/- 0.17 0.210% * 0.0768% (0.34 0.02 0.65) = 0.000% HB2 ASN 28 - HG3 LYS+ 33 10.05 +/- 1.74 0.027% * 0.2207% (0.98 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 11.84 +/- 1.78 0.014% * 0.0382% (0.17 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 33 12.25 +/- 2.28 0.012% * 0.0347% (0.15 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 13.30 +/- 0.99 0.003% * 0.0983% (0.44 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 17.92 +/- 1.80 0.001% * 0.2020% (0.90 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 17.18 +/- 1.67 0.001% * 0.1945% (0.86 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 16.49 +/- 1.47 0.001% * 0.1119% (0.50 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 65 13.75 +/- 1.32 0.003% * 0.0300% (0.13 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 17.58 +/- 1.76 0.001% * 0.1096% (0.49 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 15.86 +/- 1.24 0.001% * 0.0768% (0.34 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 18.49 +/- 1.19 0.000% * 0.1547% (0.69 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 18.76 +/- 0.98 0.000% * 0.1431% (0.64 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 19.27 +/- 1.14 0.000% * 0.1403% (0.62 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 16.91 +/- 0.80 0.001% * 0.0488% (0.22 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 20.16 +/- 0.75 0.000% * 0.1283% (0.57 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.56 +/- 1.27 0.000% * 0.1906% (0.85 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 65 19.52 +/- 1.50 0.000% * 0.0433% (0.19 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 33 19.73 +/- 1.14 0.000% * 0.0501% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 22.16 +/- 1.15 0.000% * 0.0926% (0.41 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 23.30 +/- 1.53 0.000% * 0.1258% (0.56 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 23.92 +/- 1.20 0.000% * 0.1457% (0.65 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 106 19.59 +/- 1.18 0.000% * 0.0319% (0.14 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 24.75 +/- 1.30 0.000% * 0.1003% (0.45 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 102 18.68 +/- 1.50 0.001% * 0.0173% (0.08 0.02 0.02) = 0.000% HB2 ASN 69 - HG3 LYS+ 106 19.34 +/- 0.70 0.000% * 0.0221% (0.10 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 23.09 +/- 1.08 0.000% * 0.0663% (0.29 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 26.26 +/- 1.12 0.000% * 0.1336% (0.59 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 28.45 +/- 1.02 0.000% * 0.0724% (0.32 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG3 LYS+ 102 25.40 +/- 0.92 0.000% * 0.0249% (0.11 0.02 0.02) = 0.000% Distance limit 3.59 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 = 5.03, residual support = 159.8: * T HA LYS+ 33 - QD LYS+ 33 3.27 +/- 0.69 82.179% * 95.3250% (1.00 5.03 159.82) = 99.974% kept HB2 SER 37 - QD LYS+ 33 5.56 +/- 1.23 14.956% * 0.0844% (0.22 0.02 0.02) = 0.016% T HA GLU- 29 - QD LYS+ 33 6.81 +/- 1.34 1.053% * 0.3658% (0.97 0.02 0.02) = 0.005% HA VAL 70 - QD LYS+ 33 9.37 +/- 1.62 0.499% * 0.3288% (0.87 0.02 0.02) = 0.002% T HA GLN 32 - QD LYS+ 33 6.72 +/- 1.15 1.070% * 0.1054% (0.28 0.02 12.56) = 0.001% HA VAL 18 - QD LYS+ 33 11.21 +/- 1.59 0.149% * 0.3585% (0.95 0.02 0.02) = 0.001% HA GLN 116 - HD3 LYS+ 111 11.61 +/- 0.41 0.059% * 0.2946% (0.78 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 16.23 +/- 1.33 0.009% * 0.1048% (0.28 0.02 0.02) = 0.000% HB2 SER 82 - QD LYS+ 33 19.31 +/- 0.98 0.003% * 0.3399% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 14.55 +/- 1.04 0.016% * 0.0524% (0.14 0.02 0.02) = 0.000% HA GLN 116 - QD LYS+ 33 24.17 +/- 1.50 0.001% * 0.3288% (0.87 0.02 0.02) = 0.000% HA VAL 18 - HD3 LYS+ 111 23.01 +/- 0.87 0.001% * 0.3213% (0.85 0.02 0.02) = 0.000% HA SER 48 - HD3 LYS+ 111 21.14 +/- 1.10 0.002% * 0.1787% (0.47 0.02 0.02) = 0.000% HA SER 48 - QD LYS+ 33 23.12 +/- 0.87 0.001% * 0.1994% (0.53 0.02 0.02) = 0.000% HA VAL 70 - HD3 LYS+ 111 24.81 +/- 0.82 0.001% * 0.2946% (0.78 0.02 0.02) = 0.000% HB2 SER 82 - HD3 LYS+ 111 25.80 +/- 1.40 0.001% * 0.3046% (0.80 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 33 22.45 +/- 0.43 0.001% * 0.1170% (0.31 0.02 0.02) = 0.000% T HA GLU- 29 - HD3 LYS+ 111 31.46 +/- 1.20 0.000% * 0.3278% (0.86 0.02 0.02) = 0.000% T HA LYS+ 33 - HD3 LYS+ 111 32.02 +/- 1.04 0.000% * 0.3396% (0.90 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 33 25.80 +/- 1.14 0.001% * 0.0585% (0.15 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 30.85 +/- 1.19 0.000% * 0.0944% (0.25 0.02 0.02) = 0.000% HB2 SER 37 - HD3 LYS+ 111 31.25 +/- 0.92 0.000% * 0.0756% (0.20 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 = 159.8: * O T QB LYS+ 33 - QD LYS+ 33 2.24 +/- 0.24 99.690% * 93.6411% (1.00 5.06 159.82) = 100.000% kept HB3 GLN 30 - QD LYS+ 33 6.44 +/- 0.55 0.213% * 0.0922% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 LYS+ 111 10.63 +/- 0.90 0.014% * 0.3135% (0.85 0.02 0.02) = 0.000% HB ILE 56 - HD3 LYS+ 111 10.03 +/- 0.63 0.020% * 0.1876% (0.51 0.02 2.27) = 0.000% HB3 LYS+ 38 - QD LYS+ 33 10.40 +/- 0.55 0.012% * 0.1520% (0.41 0.02 0.02) = 0.000% HB2 MET 92 - HD3 LYS+ 111 9.74 +/- 1.45 0.032% * 0.0511% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HD3 LYS+ 111 11.05 +/- 0.93 0.011% * 0.0826% (0.22 0.02 0.02) = 0.000% T HG3 PRO 68 - QD LYS+ 33 14.33 +/- 1.81 0.002% * 0.3414% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 LYS+ 111 14.48 +/- 0.62 0.002% * 0.3248% (0.88 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 LYS+ 111 16.24 +/- 1.45 0.001% * 0.3285% (0.89 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HD3 LYS+ 111 16.93 +/- 1.11 0.001% * 0.3198% (0.86 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 33 17.66 +/- 0.69 0.001% * 0.3498% (0.95 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 33 17.78 +/- 0.51 0.000% * 0.3498% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 33 17.88 +/- 1.10 0.000% * 0.3625% (0.98 0.02 0.02) = 0.000% HB ILE 103 - HD3 LYS+ 111 18.25 +/- 0.94 0.000% * 0.3135% (0.85 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 33 19.40 +/- 0.52 0.000% * 0.3569% (0.97 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 LYS+ 111 20.18 +/- 1.43 0.000% * 0.3198% (0.86 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 33 23.63 +/- 0.78 0.000% * 0.3665% (0.99 0.02 0.02) = 0.000% T HG LEU 123 - HD3 LYS+ 111 19.06 +/- 1.10 0.000% * 0.0826% (0.22 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 33 23.72 +/- 1.24 0.000% * 0.2094% (0.57 0.02 0.02) = 0.000% T QB LYS+ 33 - HD3 LYS+ 111 27.48 +/- 0.96 0.000% * 0.3314% (0.90 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 33 22.26 +/- 1.71 0.000% * 0.0922% (0.25 0.02 0.02) = 0.000% T HG2 ARG+ 54 - QD LYS+ 33 28.01 +/- 1.25 0.000% * 0.3569% (0.97 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 LYS+ 111 27.40 +/- 1.50 0.000% * 0.3059% (0.83 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 LYS+ 111 26.43 +/- 1.21 0.000% * 0.0826% (0.22 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 33 27.05 +/- 1.13 0.000% * 0.0922% (0.25 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 33 25.19 +/- 1.03 0.000% * 0.0571% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 LYS+ 111 30.12 +/- 0.99 0.000% * 0.1362% (0.37 0.02 0.02) = 0.000% Distance limit 4.05 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 = 159.8: * O T HG3 LYS+ 33 - QD LYS+ 33 2.43 +/- 0.17 99.733% * 93.2446% (1.00 4.55 159.82) = 99.999% kept HB2 LYS+ 112 - HD3 LYS+ 111 7.59 +/- 0.40 0.121% * 0.3292% (0.80 0.02 25.63) = 0.000% QB ALA 12 - QD LYS+ 33 9.71 +/- 1.83 0.052% * 0.3280% (0.80 0.02 0.02) = 0.000% HB3 LEU 73 - QD LYS+ 33 9.52 +/- 0.98 0.036% * 0.3953% (0.97 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 33 11.87 +/- 1.46 0.010% * 0.4060% (0.99 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 33 11.00 +/- 0.52 0.012% * 0.2155% (0.53 0.02 0.02) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 11.00 +/- 0.84 0.013% * 0.0915% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD3 LYS+ 111 13.87 +/- 0.97 0.003% * 0.2939% (0.72 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 33 13.80 +/- 1.10 0.004% * 0.1139% (0.28 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 33 16.88 +/- 1.30 0.001% * 0.4060% (0.99 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 33 16.89 +/- 1.44 0.001% * 0.3875% (0.95 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 13.49 +/- 0.78 0.004% * 0.0632% (0.15 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HD3 LYS+ 111 15.88 +/- 2.04 0.002% * 0.0915% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 33 18.95 +/- 1.22 0.001% * 0.3280% (0.80 0.02 0.02) = 0.000% HB VAL 42 - HD3 LYS+ 111 19.16 +/- 0.84 0.000% * 0.3638% (0.89 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 15.35 +/- 1.19 0.002% * 0.0817% (0.20 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 16.01 +/- 0.36 0.001% * 0.0912% (0.22 0.02 0.02) = 0.000% QB LEU 98 - HD3 LYS+ 111 18.67 +/- 0.85 0.001% * 0.1931% (0.47 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 33 16.22 +/- 0.78 0.001% * 0.0632% (0.15 0.02 0.02) = 0.000% HB3 LEU 73 - HD3 LYS+ 111 23.33 +/- 1.05 0.000% * 0.3542% (0.86 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD3 LYS+ 111 23.57 +/- 0.91 0.000% * 0.3638% (0.89 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD3 LYS+ 111 24.04 +/- 1.62 0.000% * 0.3472% (0.85 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD LYS+ 33 20.66 +/- 1.90 0.000% * 0.1021% (0.25 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 18.96 +/- 1.22 0.000% * 0.0566% (0.14 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 21.42 +/- 1.14 0.000% * 0.1021% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 LYS+ 111 21.78 +/- 1.01 0.000% * 0.1021% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 33 27.88 +/- 1.44 0.000% * 0.3673% (0.90 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 LYS+ 111 22.68 +/- 1.62 0.000% * 0.0566% (0.14 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD3 LYS+ 111 30.58 +/- 1.12 0.000% * 0.3670% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HD3 LYS+ 111 31.92 +/- 1.70 0.000% * 0.2939% (0.72 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.10 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 = 159.8: * O T QE LYS+ 33 - QD LYS+ 33 2.12 +/- 0.02 99.912% * 96.2824% (1.00 4.32 159.82) = 100.000% kept HB2 ASN 35 - QD LYS+ 33 7.51 +/- 0.67 0.063% * 0.1519% (0.34 0.02 0.65) = 0.000% HB2 ASN 28 - QD LYS+ 33 9.74 +/- 1.13 0.015% * 0.4366% (0.98 0.02 0.02) = 0.000% HB2 ASN 69 - QD LYS+ 33 11.31 +/- 1.99 0.008% * 0.0687% (0.15 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 33 15.77 +/- 2.16 0.001% * 0.3995% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 33 17.79 +/- 0.61 0.000% * 0.3060% (0.69 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 21.74 +/- 1.14 0.000% * 0.3580% (0.80 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 33 17.89 +/- 0.57 0.000% * 0.0992% (0.22 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 21.62 +/- 1.19 0.000% * 0.2742% (0.62 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 33 21.64 +/- 0.53 0.000% * 0.2882% (0.65 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 22.93 +/- 1.75 0.000% * 0.2582% (0.58 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD3 LYS+ 111 22.15 +/- 1.33 0.000% * 0.0889% (0.20 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 28.35 +/- 1.27 0.000% * 0.3992% (0.90 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 29.83 +/- 1.30 0.000% * 0.3913% (0.88 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 29.63 +/- 1.13 0.000% * 0.1362% (0.31 0.02 0.02) = 0.000% HB2 ASN 69 - HD3 LYS+ 111 28.38 +/- 1.12 0.000% * 0.0616% (0.14 0.02 0.02) = 0.000% Distance limit 3.19 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 = 0.993, support = 5.66, residual support = 158.6: * T HA LYS+ 33 - QE LYS+ 33 3.42 +/- 0.85 60.456% * 83.4363% (1.00 5.70 159.82) = 99.258% kept T HA GLN 32 - QE LYS+ 33 6.33 +/- 1.82 2.565% * 13.5129% (0.28 3.32 12.56) = 0.682% HB2 SER 37 - QE LYS+ 33 5.51 +/- 2.01 30.488% * 0.0652% (0.22 0.02 0.02) = 0.039% T HA GLU- 29 - QE LYS+ 33 6.76 +/- 2.06 2.466% * 0.2826% (0.97 0.02 0.02) = 0.014% HA VAL 18 - QE LYS+ 65 8.07 +/- 1.30 1.086% * 0.1424% (0.49 0.02 0.02) = 0.003% HA VAL 70 - QE LYS+ 33 9.43 +/- 2.01 0.374% * 0.2540% (0.87 0.02 0.02) = 0.002% HA SER 48 - HB2 ASP- 76 6.90 +/- 0.61 2.219% * 0.0230% (0.08 0.02 0.02) = 0.001% HA VAL 18 - QE LYS+ 33 11.60 +/- 1.82 0.137% * 0.2770% (0.95 0.02 0.02) = 0.001% HA VAL 70 - QE LYS+ 65 12.75 +/- 1.21 0.044% * 0.1306% (0.45 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 65 14.26 +/- 1.52 0.021% * 0.1306% (0.45 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASP- 76 12.17 +/- 0.55 0.037% * 0.0392% (0.13 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASP- 76 13.41 +/- 0.39 0.021% * 0.0413% (0.14 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 33 19.20 +/- 1.89 0.003% * 0.2626% (0.90 0.02 0.02) = 0.000% T HA LYS+ 33 - QE LYS+ 65 19.80 +/- 1.70 0.003% * 0.1505% (0.51 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASP- 76 12.29 +/- 0.53 0.039% * 0.0067% (0.02 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 65 18.13 +/- 1.20 0.003% * 0.0792% (0.27 0.02 0.02) = 0.000% T HA GLU- 29 - QE LYS+ 65 21.39 +/- 1.67 0.002% * 0.1453% (0.50 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 ASP- 76 16.91 +/- 0.52 0.006% * 0.0422% (0.14 0.02 0.02) = 0.000% HA GLN 116 - QE LYS+ 33 24.18 +/- 1.61 0.001% * 0.2540% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - QE LYS+ 65 17.94 +/- 1.75 0.005% * 0.0335% (0.11 0.02 0.02) = 0.000% HA SER 48 - QE LYS+ 33 23.36 +/- 1.46 0.001% * 0.1541% (0.53 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASP- 76 14.98 +/- 0.35 0.010% * 0.0135% (0.05 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 22.29 +/- 1.01 0.001% * 0.0904% (0.31 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 17.84 +/- 1.39 0.004% * 0.0232% (0.08 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 ASP- 76 21.40 +/- 0.51 0.001% * 0.0437% (0.15 0.02 0.02) = 0.000% HA VAL 70 - HB2 ASP- 76 20.86 +/- 0.24 0.002% * 0.0379% (0.13 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 22.10 +/- 1.58 0.001% * 0.0419% (0.14 0.02 0.02) = 0.000% HB2 SER 82 - QE LYS+ 65 26.21 +/- 1.13 0.000% * 0.1350% (0.46 0.02 0.02) = 0.000% HA GLN 116 - HB2 ASP- 76 23.42 +/- 0.45 0.001% * 0.0379% (0.13 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 25.96 +/- 1.40 0.001% * 0.0452% (0.15 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 24.91 +/- 0.81 0.001% * 0.0465% (0.16 0.02 0.02) = 0.000% T HA GLN 32 - HB2 ASP- 76 20.56 +/- 0.58 0.002% * 0.0121% (0.04 0.02 0.02) = 0.000% HB2 SER 37 - HB2 ASP- 76 23.64 +/- 0.67 0.001% * 0.0097% (0.03 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 300 (1.86, 2.92, 42.01 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 5.63, residual support = 159.8: * T QB LYS+ 33 - QE LYS+ 33 2.83 +/- 0.63 98.452% * 94.9572% (1.00 5.63 159.82) = 99.999% kept HB3 GLN 30 - QE LYS+ 33 6.56 +/- 0.97 0.845% * 0.0841% (0.25 0.02 0.02) = 0.001% HB3 LYS+ 38 - QE LYS+ 33 10.11 +/- 1.40 0.153% * 0.1386% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 65 10.48 +/- 1.73 0.088% * 0.1600% (0.47 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 76 8.24 +/- 0.34 0.285% * 0.0485% (0.14 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 33 14.50 +/- 2.40 0.018% * 0.3112% (0.92 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 76 11.47 +/- 0.97 0.042% * 0.0498% (0.15 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 65 14.40 +/- 0.95 0.010% * 0.0981% (0.29 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 65 16.09 +/- 1.28 0.006% * 0.1672% (0.50 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 33 17.47 +/- 0.62 0.003% * 0.3189% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 33 17.73 +/- 1.08 0.003% * 0.3304% (0.98 0.02 0.02) = 0.000% T QB LYS+ 33 - QE LYS+ 65 16.04 +/- 1.58 0.005% * 0.1733% (0.51 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 33 17.50 +/- 0.76 0.003% * 0.3189% (0.95 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 65 13.44 +/- 1.57 0.018% * 0.0432% (0.13 0.02 0.02) = 0.000% HB3 ASP- 105 - QE LYS+ 65 16.93 +/- 0.66 0.003% * 0.1698% (0.50 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 33 19.38 +/- 1.35 0.002% * 0.3253% (0.97 0.02 0.02) = 0.000% QB LYS+ 106 - QE LYS+ 65 17.85 +/- 0.66 0.002% * 0.1639% (0.49 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 ASP- 76 16.34 +/- 0.38 0.004% * 0.0476% (0.14 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 65 16.63 +/- 1.55 0.004% * 0.0432% (0.13 0.02 0.02) = 0.000% HB ILE 56 - HB2 ASP- 76 15.29 +/- 0.51 0.006% * 0.0285% (0.08 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 76 16.93 +/- 0.57 0.003% * 0.0485% (0.14 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 33 23.57 +/- 1.40 0.000% * 0.3341% (0.99 0.02 0.02) = 0.000% T QB LYS+ 33 - HB2 ASP- 76 17.29 +/- 0.49 0.003% * 0.0503% (0.15 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 76 13.82 +/- 0.56 0.012% * 0.0125% (0.04 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 65 22.16 +/- 0.83 0.001% * 0.1672% (0.50 0.02 0.02) = 0.000% HB ILE 103 - QE LYS+ 65 22.49 +/- 0.76 0.001% * 0.1639% (0.49 0.02 0.02) = 0.000% HB2 MET 92 - HB2 ASP- 76 13.75 +/- 0.64 0.012% * 0.0078% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 65 18.67 +/- 1.04 0.002% * 0.0432% (0.13 0.02 0.02) = 0.000% HB3 GLN 90 - QE LYS+ 65 23.73 +/- 1.01 0.000% * 0.1717% (0.51 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 15.13 +/- 0.54 0.006% * 0.0125% (0.04 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 33 23.82 +/- 1.32 0.000% * 0.1908% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 65 20.66 +/- 1.39 0.001% * 0.0712% (0.21 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 33 22.27 +/- 2.09 0.001% * 0.0841% (0.25 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 ASP- 76 20.58 +/- 0.42 0.001% * 0.0493% (0.15 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 33 28.23 +/- 1.49 0.000% * 0.3253% (0.97 0.02 0.02) = 0.000% HB ILE 103 - HB2 ASP- 76 21.16 +/- 0.36 0.001% * 0.0476% (0.14 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 65 20.47 +/- 0.90 0.001% * 0.0267% (0.08 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 33 27.14 +/- 1.37 0.000% * 0.0841% (0.25 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 33 25.18 +/- 1.19 0.000% * 0.0520% (0.15 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 76 25.53 +/- 0.64 0.000% * 0.0464% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 76 26.64 +/- 0.40 0.000% * 0.0207% (0.06 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 27.19 +/- 0.47 0.000% * 0.0125% (0.04 0.02 0.02) = 0.000% Distance limit 4.85 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 = 0.889, support = 5.08, residual support = 159.6: * O T HG3 LYS+ 33 - QE LYS+ 33 2.54 +/- 0.56 57.697% * 68.3784% (1.00 5.31 159.82) = 77.323% kept O T HG3 LYS+ 65 - QE LYS+ 65 2.77 +/- 0.62 41.237% * 28.0583% (0.51 4.28 158.70) = 22.677% kept HB3 LEU 73 - QE LYS+ 33 9.76 +/- 1.49 0.078% * 0.2486% (0.97 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 33 10.22 +/- 2.14 0.026% * 0.2062% (0.80 0.02 0.02) = 0.000% HB2 LEU 80 - HB2 ASP- 76 6.53 +/- 1.41 0.522% * 0.0059% (0.02 0.02 0.92) = 0.000% HB VAL 42 - QE LYS+ 33 11.96 +/- 1.48 0.010% * 0.2553% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB2 ASP- 76 7.05 +/- 0.33 0.169% * 0.0107% (0.04 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 33 10.79 +/- 0.50 0.013% * 0.1355% (0.53 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 76 6.91 +/- 0.26 0.166% * 0.0086% (0.03 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 65 11.52 +/- 0.91 0.011% * 0.1312% (0.51 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 65 13.72 +/- 1.86 0.009% * 0.1060% (0.41 0.02 0.02) = 0.000% HB3 LEU 73 - HB2 ASP- 76 10.24 +/- 0.32 0.016% * 0.0371% (0.14 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 65 13.45 +/- 1.43 0.004% * 0.1278% (0.50 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 33 14.11 +/- 1.52 0.005% * 0.0716% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 65 11.88 +/- 1.28 0.008% * 0.0368% (0.14 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 33 17.18 +/- 1.67 0.001% * 0.2553% (0.99 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 33 16.49 +/- 1.47 0.001% * 0.2436% (0.95 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 33 13.30 +/- 0.72 0.003% * 0.0397% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 65 17.92 +/- 1.80 0.001% * 0.1324% (0.51 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 65 17.24 +/- 1.40 0.001% * 0.1187% (0.46 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 33 18.76 +/- 0.98 0.000% * 0.2062% (0.80 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 33 15.98 +/- 1.03 0.001% * 0.0573% (0.22 0.02 0.02) = 0.000% HB3 PRO 93 - HB2 ASP- 76 12.16 +/- 0.77 0.007% * 0.0096% (0.04 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 65 17.01 +/- 0.90 0.001% * 0.0697% (0.27 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 65 14.66 +/- 0.73 0.002% * 0.0330% (0.13 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 33 16.25 +/- 1.33 0.001% * 0.0397% (0.15 0.02 0.02) = 0.000% HB VAL 42 - HB2 ASP- 76 15.57 +/- 0.43 0.001% * 0.0381% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 65 20.16 +/- 0.75 0.000% * 0.1060% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 65 18.02 +/- 1.44 0.001% * 0.0330% (0.13 0.02 0.02) = 0.000% QB LEU 98 - HB2 ASP- 76 16.29 +/- 0.35 0.001% * 0.0202% (0.08 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE LYS+ 33 20.51 +/- 1.86 0.000% * 0.0642% (0.25 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 33 21.49 +/- 1.35 0.000% * 0.0642% (0.25 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 65 17.84 +/- 0.77 0.001% * 0.0295% (0.11 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB2 ASP- 76 19.52 +/- 1.50 0.000% * 0.0381% (0.15 0.02 0.02) = 0.000% QB ALA 12 - HB2 ASP- 76 20.49 +/- 2.18 0.000% * 0.0308% (0.12 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HB2 ASP- 76 19.73 +/- 1.14 0.000% * 0.0384% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 65 24.75 +/- 1.30 0.000% * 0.1252% (0.49 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB2 ASP- 76 19.59 +/- 1.18 0.000% * 0.0308% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 33 27.90 +/- 1.49 0.000% * 0.2310% (0.90 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 65 18.52 +/- 1.00 0.000% * 0.0204% (0.08 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 76 22.65 +/- 0.57 0.000% * 0.0345% (0.13 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 76 16.71 +/- 0.65 0.001% * 0.0059% (0.02 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 65 20.56 +/- 1.54 0.000% * 0.0204% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 ASP- 76 25.40 +/- 0.92 0.000% * 0.0363% (0.14 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 ASP- 76 25.35 +/- 0.74 0.000% * 0.0096% (0.04 0.02 0.02) = 0.000% Distance limit 4.21 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 = 159.8: * O T QD LYS+ 33 - QE LYS+ 33 2.12 +/- 0.02 99.925% * 97.0668% (1.00 4.32 159.82) = 100.000% kept QB ALA 57 - QE LYS+ 65 8.40 +/- 0.83 0.031% * 0.2003% (0.45 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 ASP- 76 8.39 +/- 0.64 0.030% * 0.0379% (0.08 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 11.04 +/- 1.03 0.006% * 0.1307% (0.29 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 65 14.95 +/- 1.40 0.001% * 0.2309% (0.51 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 65 15.77 +/- 2.16 0.001% * 0.2309% (0.51 0.02 0.02) = 0.000% QB ALA 57 - HB2 ASP- 76 11.72 +/- 0.36 0.004% * 0.0581% (0.13 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 15.58 +/- 1.35 0.001% * 0.2542% (0.57 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 18.42 +/- 1.32 0.000% * 0.3895% (0.87 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 33 22.89 +/- 2.28 0.000% * 0.4491% (1.00 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 65 16.72 +/- 1.33 0.000% * 0.0457% (0.10 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 ASP- 76 17.89 +/- 0.57 0.000% * 0.0670% (0.15 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 21.74 +/- 1.14 0.000% * 0.2070% (0.46 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 28.35 +/- 1.27 0.000% * 0.4028% (0.90 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 ASP- 76 22.15 +/- 1.33 0.000% * 0.0601% (0.13 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 ASP- 76 18.05 +/- 0.63 0.000% * 0.0133% (0.03 0.02 0.02) = 0.000% HG3 ARG+ 54 - QE LYS+ 33 29.16 +/- 1.60 0.000% * 0.0889% (0.20 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 ASP- 76 29.00 +/- 0.98 0.000% * 0.0670% (0.15 0.02 0.02) = 0.000% Distance limit 3.27 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 +/- 0.02 98.232% * 95.6714% (0.80 1.93 26.10) = 99.994% kept QG2 THR 39 - HA ALA 34 4.25 +/- 0.30 1.691% * 0.3069% (0.25 0.02 7.97) = 0.006% HG3 LYS+ 38 - HA ALA 34 7.15 +/- 0.46 0.073% * 0.5807% (0.47 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 34 15.57 +/- 1.06 0.001% * 1.0940% (0.89 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 34 18.50 +/- 0.37 0.000% * 0.8015% (0.65 0.02 0.02) = 0.000% QG2 THR 39 - HA ALA 124 13.56 +/- 1.04 0.002% * 0.0704% (0.06 0.02 0.02) = 0.000% T QB ALA 34 - HA ALA 124 17.19 +/- 1.11 0.000% * 0.2272% (0.18 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 34 18.62 +/- 0.35 0.000% * 0.2457% (0.20 0.02 0.02) = 0.000% QG2 ILE 56 - HA ALA 124 18.94 +/- 0.56 0.000% * 0.1840% (0.15 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 34 22.25 +/- 0.61 0.000% * 0.3069% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 124 20.60 +/- 1.59 0.000% * 0.1333% (0.11 0.02 0.02) = 0.000% QG2 THR 23 - HA ALA 124 29.12 +/- 0.98 0.000% * 0.2511% (0.20 0.02 0.02) = 0.000% QG2 THR 77 - HA ALA 124 24.52 +/- 0.68 0.000% * 0.0564% (0.05 0.02 0.02) = 0.000% QB ALA 91 - HA ALA 124 26.05 +/- 1.29 0.000% * 0.0704% (0.06 0.02 0.02) = 0.000% Distance limit 2.78 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 +/- 0.02 99.631% * 94.3172% (0.80 1.93 26.10) = 99.997% kept HA1 GLY 101 - QB ALA 34 6.74 +/- 1.19 0.157% * 0.7901% (0.65 0.02 0.02) = 0.001% HA ASN 28 - QB ALA 34 6.71 +/- 0.15 0.102% * 1.0785% (0.89 0.02 0.02) = 0.001% HA GLU- 36 - QB ALA 34 6.74 +/- 0.05 0.098% * 0.1679% (0.14 0.02 0.02) = 0.000% HA THR 26 - QB ALA 34 9.68 +/- 0.19 0.011% * 0.2713% (0.22 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 34 16.01 +/- 0.26 0.001% * 1.0666% (0.88 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 34 17.19 +/- 1.11 0.000% * 0.6600% (0.54 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 34 18.66 +/- 0.34 0.000% * 0.6160% (0.51 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 34 16.37 +/- 0.47 0.000% * 0.2423% (0.20 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 34 22.67 +/- 0.32 0.000% * 0.7901% (0.65 0.02 0.02) = 0.000% Distance limit 2.90 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 = 4.02, residual support = 54.1: * O T HB2 ASN 35 - HA ASN 35 2.76 +/- 0.04 99.236% * 97.7423% (1.00 4.02 54.15) = 99.999% kept QE LYS+ 33 - HA ASN 35 7.91 +/- 0.72 0.210% * 0.1659% (0.34 0.02 0.65) = 0.000% T HB2 ASN 35 - HA LEU 40 9.39 +/- 0.32 0.065% * 0.1823% (0.37 0.02 0.02) = 0.000% QE LYS+ 33 - HA GLU- 15 9.04 +/- 2.16 0.294% * 0.0308% (0.06 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 15 9.99 +/- 1.64 0.090% * 0.0547% (0.11 0.02 0.02) = 0.000% T HB2 ASN 28 - HA ASN 35 11.58 +/- 0.34 0.019% * 0.2180% (0.45 0.02 0.02) = 0.000% QE LYS+ 33 - HA LEU 40 10.43 +/- 1.15 0.045% * 0.0622% (0.13 0.02 0.02) = 0.000% HB2 ASP- 86 - HA ASN 35 16.96 +/- 0.77 0.002% * 0.4062% (0.84 0.02 0.02) = 0.000% QE LYS+ 65 - HA LEU 40 16.28 +/- 1.05 0.003% * 0.1106% (0.23 0.02 0.02) = 0.000% QE LYS+ 106 - HA LEU 40 12.72 +/- 0.90 0.012% * 0.0247% (0.05 0.02 0.02) = 0.000% T HB2 ASN 35 - HA GLU- 15 15.90 +/- 1.29 0.003% * 0.0902% (0.19 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LEU 40 15.52 +/- 0.40 0.003% * 0.0818% (0.17 0.02 0.02) = 0.000% HB3 PHE 60 - HA LEU 40 14.23 +/- 0.42 0.005% * 0.0455% (0.09 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LEU 40 17.45 +/- 0.60 0.002% * 0.1523% (0.31 0.02 0.02) = 0.000% QE LYS+ 106 - HA ASN 35 16.09 +/- 1.15 0.003% * 0.0658% (0.14 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASN 35 21.09 +/- 1.39 0.001% * 0.2950% (0.61 0.02 0.02) = 0.000% HB3 PHE 60 - HA GLU- 15 14.28 +/- 0.81 0.006% * 0.0225% (0.05 0.02 0.02) = 0.000% HB3 PHE 60 - HA ASN 35 20.00 +/- 0.48 0.001% * 0.1213% (0.25 0.02 0.02) = 0.000% T HB2 ASN 28 - HA GLU- 15 17.36 +/- 0.93 0.002% * 0.0404% (0.08 0.02 0.02) = 0.000% HB2 ASP- 86 - HA GLU- 15 23.38 +/- 0.94 0.000% * 0.0753% (0.15 0.02 0.02) = 0.000% QE LYS+ 106 - HA GLU- 15 21.69 +/- 1.47 0.000% * 0.0122% (0.03 0.02 0.02) = 0.000% Distance limit 2.97 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 = 4.87, residual support = 82.8: * O T QB GLU- 36 - HA GLU- 36 2.31 +/- 0.18 99.938% * 98.6994% (1.00 4.87 82.79) = 100.000% kept HG3 GLU- 100 - HA GLU- 36 8.79 +/- 1.39 0.057% * 0.0710% (0.18 0.02 0.02) = 0.000% T HB3 GLU- 29 - HA GLU- 36 13.01 +/- 0.41 0.003% * 0.3517% (0.87 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 36 14.29 +/- 0.42 0.002% * 0.1974% (0.49 0.02 0.02) = 0.000% HB3 GLU- 79 - HA GLU- 36 24.91 +/- 0.71 0.000% * 0.4019% (0.99 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 36 29.35 +/- 0.86 0.000% * 0.2785% (0.69 0.02 0.02) = 0.000% Distance limit 3.13 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 3.16 +/- 0.85 99.992% * 99.0288% (1.00 3.31 82.79) = 100.000% kept HG3 MET 96 - HA GLU- 36 18.02 +/- 0.50 0.006% * 0.5519% (0.92 0.02 0.02) = 0.000% HB3 ASP- 86 - HA GLU- 36 21.46 +/- 1.06 0.002% * 0.1047% (0.18 0.02 0.02) = 0.000% HB3 ASP- 62 - HA GLU- 36 26.71 +/- 0.64 0.001% * 0.3146% (0.53 0.02 0.02) = 0.000% Distance limit 4.23 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 3.47 +/- 0.08 99.989% * 97.3968% (1.00 3.31 82.79) = 100.000% kept T QB MET 11 - HA GLU- 36 19.52 +/- 2.78 0.005% * 0.2207% (0.38 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 36 18.49 +/- 0.58 0.004% * 0.2636% (0.45 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 36 26.06 +/- 0.74 0.001% * 0.5675% (0.97 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 36 26.12 +/- 0.48 0.001% * 0.5829% (0.99 0.02 0.02) = 0.000% HG2 MET 92 - HA GLU- 36 32.75 +/- 0.86 0.000% * 0.5881% (1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 36 33.72 +/- 0.47 0.000% * 0.3804% (0.65 0.02 0.02) = 0.000% Distance limit 3.64 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 3.16 +/- 0.85 99.996% * 98.5858% (1.00 3.31 82.79) = 100.000% kept HA LYS+ 81 - HG2 GLU- 36 25.47 +/- 0.95 0.001% * 0.5835% (0.98 0.02 0.02) = 0.000% HA ALA 124 - HG2 GLU- 36 25.20 +/- 1.47 0.001% * 0.3851% (0.65 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 GLU- 36 22.24 +/- 1.74 0.002% * 0.1325% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 GLU- 36 34.33 +/- 1.66 0.000% * 0.3132% (0.53 0.02 0.02) = 0.000% Distance limit 4.08 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 = 4.28, residual support = 82.8: * O T QB GLU- 36 - HG2 GLU- 36 2.45 +/- 0.08 99.960% * 98.5243% (1.00 4.28 82.79) = 100.000% kept T HB3 GLU- 29 - HG2 GLU- 36 11.24 +/- 1.41 0.013% * 0.3991% (0.87 0.02 0.02) = 0.000% HG3 GLU- 100 - HG2 GLU- 36 10.53 +/- 1.34 0.022% * 0.0806% (0.18 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 GLU- 36 12.77 +/- 0.74 0.005% * 0.2239% (0.49 0.02 0.02) = 0.000% HB3 GLU- 79 - HG2 GLU- 36 23.74 +/- 1.40 0.000% * 0.4560% (0.99 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 GLU- 36 28.99 +/- 1.18 0.000% * 0.3160% (0.69 0.02 0.02) = 0.000% Distance limit 2.72 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 +/- 0.00 100.000% * 97.1334% (1.00 3.00 82.79) = 100.000% kept T QB MET 11 - HG2 GLU- 36 17.69 +/- 3.08 0.000% * 0.2430% (0.38 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 GLU- 36 17.19 +/- 0.64 0.000% * 0.2903% (0.45 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 GLU- 36 24.85 +/- 1.52 0.000% * 0.6249% (0.97 0.02 0.02) = 0.000% QG GLU- 114 - HG2 GLU- 36 26.42 +/- 1.04 0.000% * 0.6418% (0.99 0.02 0.02) = 0.000% HG2 MET 92 - HG2 GLU- 36 32.35 +/- 1.30 0.000% * 0.6476% (1.00 0.02 0.02) = 0.000% HG2 PRO 52 - HG2 GLU- 36 33.13 +/- 1.36 0.000% * 0.4189% (0.65 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 3.47 +/- 0.08 99.986% * 98.3396% (1.00 3.31 82.79) = 100.000% kept T HA GLU- 36 - QB MET 11 19.52 +/- 2.78 0.005% * 0.0740% (0.12 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 GLU- 36 26.43 +/- 0.74 0.001% * 0.5820% (0.98 0.02 0.02) = 0.000% HA ALA 124 - HG3 GLU- 36 25.63 +/- 1.68 0.001% * 0.3841% (0.65 0.02 0.02) = 0.000% HA LYS+ 66 - HG3 GLU- 36 22.68 +/- 1.61 0.001% * 0.1322% (0.22 0.02 0.02) = 0.000% HA LYS+ 66 - QB MET 11 19.41 +/- 2.10 0.005% * 0.0165% (0.03 0.02 0.02) = 0.000% HA ARG+ 54 - HG3 GLU- 36 35.17 +/- 0.98 0.000% * 0.3124% (0.53 0.02 0.02) = 0.000% HA ALA 124 - QB MET 11 27.36 +/- 2.54 0.001% * 0.0479% (0.08 0.02 0.02) = 0.000% HA LYS+ 81 - QB MET 11 30.36 +/- 2.09 0.000% * 0.0725% (0.12 0.02 0.02) = 0.000% HA ARG+ 54 - QB MET 11 30.65 +/- 2.01 0.000% * 0.0389% (0.07 0.02 0.02) = 0.000% Distance limit 3.89 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 = 4.28, residual support = 82.8: * O QB GLU- 36 - HG3 GLU- 36 2.32 +/- 0.10 99.976% * 98.2873% (1.00 4.28 82.79) = 100.000% kept HB3 GLU- 29 - HG3 GLU- 36 11.81 +/- 0.46 0.006% * 0.3981% (0.87 0.02 0.02) = 0.000% HG3 GLU- 100 - HG3 GLU- 36 11.23 +/- 1.48 0.012% * 0.0804% (0.18 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 GLU- 36 13.34 +/- 0.83 0.003% * 0.2234% (0.49 0.02 0.02) = 0.000% QB GLU- 36 - QB MET 11 16.12 +/- 2.56 0.002% * 0.0572% (0.12 0.02 0.02) = 0.000% HB3 GLU- 29 - QB MET 11 17.73 +/- 2.23 0.001% * 0.0496% (0.11 0.02 0.02) = 0.000% HB3 GLU- 79 - HG3 GLU- 36 24.59 +/- 0.60 0.000% * 0.4549% (0.99 0.02 0.02) = 0.000% HG3 GLU- 29 - QB MET 11 19.87 +/- 2.47 0.000% * 0.0278% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 GLU- 36 30.00 +/- 0.91 0.000% * 0.3153% (0.69 0.02 0.02) = 0.000% T HB3 GLU- 79 - QB MET 11 26.04 +/- 2.36 0.000% * 0.0567% (0.12 0.02 0.02) = 0.000% HG3 GLU- 100 - QB MET 11 23.74 +/- 2.18 0.000% * 0.0100% (0.02 0.02 0.02) = 0.000% T HB2 GLN 90 - QB MET 11 33.51 +/- 1.92 0.000% * 0.0393% (0.09 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 +/- 0.00 100.000% * 98.7158% (1.00 3.00 82.79) = 100.000% kept HG3 MET 96 - HG3 GLU- 36 19.43 +/- 0.55 0.000% * 0.6075% (0.92 0.02 0.02) = 0.000% T HG2 GLU- 36 - QB MET 11 17.69 +/- 3.08 0.000% * 0.0820% (0.12 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 36 26.77 +/- 1.32 0.000% * 0.3462% (0.53 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 GLU- 36 22.54 +/- 1.15 0.000% * 0.1153% (0.18 0.02 0.02) = 0.000% HB3 ASP- 62 - QB MET 11 23.69 +/- 1.65 0.000% * 0.0431% (0.07 0.02 0.02) = 0.000% HG3 MET 96 - QB MET 11 27.15 +/- 1.48 0.000% * 0.0757% (0.12 0.02 0.02) = 0.000% HB3 ASP- 86 - QB MET 11 31.09 +/- 2.01 0.000% * 0.0144% (0.02 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 = 25.5: * O T HB2 SER 37 - HA SER 37 2.52 +/- 0.07 99.229% * 94.5539% (1.00 2.31 25.49) = 99.998% kept HA LYS+ 33 - HA SER 37 5.82 +/- 0.14 0.673% * 0.1822% (0.22 0.02 0.02) = 0.001% HA VAL 70 - HA SER 37 9.36 +/- 0.23 0.039% * 0.3983% (0.49 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 13 9.91 +/- 1.10 0.039% * 0.3653% (0.45 0.02 0.02) = 0.000% T HB2 SER 37 - HA SER 13 13.99 +/- 2.54 0.006% * 0.4373% (0.53 0.02 0.02) = 0.000% HA1 GLY 16 - HA SER 37 14.36 +/- 1.46 0.004% * 0.6836% (0.84 0.02 0.02) = 0.000% HA VAL 70 - HA SER 13 14.87 +/- 1.84 0.003% * 0.2129% (0.26 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 13 14.61 +/- 2.59 0.005% * 0.0974% (0.12 0.02 0.02) = 0.000% HA GLN 116 - HA THR 46 16.72 +/- 0.42 0.001% * 0.3947% (0.48 0.02 0.02) = 0.000% HA1 GLY 16 - HA THR 46 19.50 +/- 0.60 0.000% * 0.6773% (0.83 0.02 0.02) = 0.000% HA VAL 70 - HA THR 46 19.72 +/- 0.26 0.000% * 0.3947% (0.48 0.02 0.02) = 0.000% T HB2 SER 37 - HA THR 46 24.71 +/- 0.47 0.000% * 0.8109% (0.99 0.02 0.02) = 0.000% HA GLN 116 - HA SER 37 26.81 +/- 0.37 0.000% * 0.3983% (0.49 0.02 0.02) = 0.000% HA LYS+ 33 - HA THR 46 23.91 +/- 0.46 0.000% * 0.1805% (0.22 0.02 0.02) = 0.000% HA GLN 116 - HA SER 13 28.47 +/- 1.30 0.000% * 0.2129% (0.26 0.02 0.02) = 0.000% Distance limit 4.81 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 = 0.569, support = 2.1, residual support = 15.6: O T QB SER 13 - HA SER 13 2.47 +/- 0.13 77.154% * 23.9149% (0.35 1.93 7.39) = 54.457% kept * O T HB3 SER 37 - HA SER 37 3.05 +/- 0.01 22.334% * 69.0799% (0.84 2.31 25.49) = 45.536% kept HB THR 39 - HA SER 37 5.80 +/- 0.20 0.472% * 0.4917% (0.69 0.02 3.07) = 0.007% HA ILE 89 - HA THR 46 9.51 +/- 0.45 0.025% * 0.5924% (0.83 0.02 0.02) = 0.000% T QB SER 13 - HA SER 37 14.53 +/- 3.08 0.005% * 0.4631% (0.65 0.02 0.02) = 0.000% HB THR 118 - HA THR 46 14.72 +/- 0.26 0.002% * 0.7077% (0.99 0.02 0.02) = 0.000% T HB3 SER 37 - HA SER 13 14.40 +/- 2.43 0.003% * 0.3195% (0.45 0.02 0.02) = 0.000% HB THR 39 - HA SER 13 14.62 +/- 2.16 0.003% * 0.2627% (0.37 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 46 15.89 +/- 0.39 0.001% * 0.2419% (0.34 0.02 0.02) = 0.000% HB THR 39 - HA THR 46 21.18 +/- 0.29 0.000% * 0.4872% (0.68 0.02 0.02) = 0.000% HB THR 118 - HA SER 37 23.31 +/- 0.27 0.000% * 0.7142% (1.00 0.02 0.02) = 0.000% T QB SER 13 - HA THR 46 22.76 +/- 0.98 0.000% * 0.4588% (0.64 0.02 0.02) = 0.000% T HB3 SER 37 - HA THR 46 23.60 +/- 0.41 0.000% * 0.5924% (0.83 0.02 0.02) = 0.000% HA ILE 89 - HA SER 37 26.49 +/- 0.43 0.000% * 0.5979% (0.84 0.02 0.02) = 0.000% HB THR 118 - HA SER 13 26.90 +/- 1.15 0.000% * 0.3816% (0.53 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 37 25.61 +/- 0.83 0.000% * 0.2442% (0.34 0.02 0.02) = 0.000% HA ILE 89 - HA SER 13 29.81 +/- 1.55 0.000% * 0.3195% (0.45 0.02 0.02) = 0.000% HB3 SER 82 - HA SER 13 28.17 +/- 2.32 0.000% * 0.1305% (0.18 0.02 0.02) = 0.000% Distance limit 2.96 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 = 25.5: * O T HA SER 37 - HB2 SER 37 2.52 +/- 0.07 99.907% * 96.1460% (1.00 2.31 25.49) = 100.000% kept HA LEU 40 - HB2 SER 37 8.77 +/- 0.43 0.059% * 0.3123% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HB2 SER 37 11.11 +/- 1.54 0.020% * 0.4711% (0.57 0.02 0.02) = 0.000% T HA SER 13 - HB2 SER 37 13.99 +/- 2.54 0.006% * 0.4711% (0.57 0.02 0.02) = 0.000% HA VAL 42 - HB2 SER 37 13.51 +/- 0.30 0.004% * 0.5047% (0.61 0.02 0.02) = 0.000% HA GLN 17 - HB2 SER 37 15.02 +/- 1.00 0.003% * 0.8321% (1.00 0.02 0.02) = 0.000% T HA THR 46 - HB2 SER 37 24.71 +/- 0.47 0.000% * 0.8248% (0.99 0.02 0.02) = 0.000% HA PRO 58 - HB2 SER 37 23.48 +/- 0.55 0.000% * 0.4378% (0.53 0.02 0.02) = 0.000% Distance limit 3.29 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 = 25.5: * O T HB3 SER 37 - HB2 SER 37 1.75 +/- 0.00 99.360% * 95.9695% (0.84 2.00 25.49) = 99.995% kept HB THR 39 - HB2 SER 37 4.21 +/- 0.40 0.638% * 0.7892% (0.69 0.02 3.07) = 0.005% T QB SER 13 - HB2 SER 37 13.06 +/- 2.99 0.002% * 0.7433% (0.65 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 37 21.98 +/- 0.53 0.000% * 1.1464% (1.00 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 37 25.20 +/- 0.54 0.000% * 0.9597% (0.84 0.02 0.02) = 0.000% HB3 SER 82 - HB2 SER 37 24.52 +/- 1.11 0.000% * 0.3919% (0.34 0.02 0.02) = 0.000% Distance limit 2.57 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 = 0.572, support = 2.1, residual support = 15.4: O T HA SER 13 - QB SER 13 2.47 +/- 0.13 77.144% * 25.2368% (0.36 1.93 7.39) = 55.595% kept * O T HA SER 37 - HB3 SER 37 3.05 +/- 0.01 22.328% * 69.6357% (0.84 2.31 25.49) = 44.400% kept HA GLU- 15 - QB SER 13 6.63 +/- 1.11 0.389% * 0.2611% (0.36 0.02 0.02) = 0.003% HA LEU 40 - HB3 SER 37 7.64 +/- 0.17 0.089% * 0.2262% (0.31 0.02 0.02) = 0.001% HA GLN 17 - QB SER 13 10.54 +/- 0.99 0.016% * 0.4612% (0.64 0.02 0.02) = 0.000% HA GLU- 15 - HB3 SER 37 11.08 +/- 1.50 0.015% * 0.3412% (0.47 0.02 0.02) = 0.000% T HA SER 37 - QB SER 13 14.53 +/- 3.08 0.005% * 0.4612% (0.64 0.02 0.02) = 0.000% HA VAL 42 - HB3 SER 37 12.28 +/- 0.26 0.005% * 0.3656% (0.51 0.02 0.02) = 0.000% T HA SER 13 - HB3 SER 37 14.40 +/- 2.43 0.003% * 0.3412% (0.47 0.02 0.02) = 0.000% HA GLN 17 - HB3 SER 37 14.72 +/- 0.84 0.002% * 0.6027% (0.84 0.02 0.02) = 0.000% HA VAL 42 - QB SER 13 18.32 +/- 1.71 0.001% * 0.2797% (0.39 0.02 0.02) = 0.000% HA LEU 40 - QB SER 13 17.52 +/- 2.39 0.001% * 0.1731% (0.24 0.02 0.02) = 0.000% HA PRO 58 - QB SER 13 19.63 +/- 0.93 0.000% * 0.2427% (0.34 0.02 0.02) = 0.000% T HA THR 46 - HB3 SER 37 23.60 +/- 0.41 0.000% * 0.5974% (0.83 0.02 0.02) = 0.000% T HA THR 46 - QB SER 13 22.76 +/- 0.98 0.000% * 0.4571% (0.63 0.02 0.02) = 0.000% HA PRO 58 - HB3 SER 37 22.81 +/- 0.29 0.000% * 0.3171% (0.44 0.02 0.02) = 0.000% Distance limit 3.02 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 = 25.5: * O T HB2 SER 37 - HB3 SER 37 1.75 +/- 0.00 99.707% * 95.8303% (0.84 2.00 25.49) = 99.999% kept HA LYS+ 33 - HB3 SER 37 4.77 +/- 0.19 0.255% * 0.2134% (0.19 0.02 0.02) = 0.001% T HA VAL 70 - HB3 SER 37 7.13 +/- 0.30 0.023% * 0.4665% (0.41 0.02 0.02) = 0.000% HA1 GLY 16 - QB SER 13 9.01 +/- 1.40 0.010% * 0.6125% (0.53 0.02 0.02) = 0.000% T HB2 SER 37 - QB SER 13 13.06 +/- 2.99 0.002% * 0.7333% (0.64 0.02 0.02) = 0.000% HA1 GLY 16 - HB3 SER 37 12.24 +/- 1.43 0.001% * 0.8004% (0.70 0.02 0.02) = 0.000% T HA VAL 70 - QB SER 13 13.75 +/- 2.35 0.001% * 0.3569% (0.31 0.02 0.02) = 0.000% HA LYS+ 33 - QB SER 13 13.82 +/- 2.83 0.001% * 0.1633% (0.14 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 37 24.55 +/- 0.34 0.000% * 0.4665% (0.41 0.02 0.02) = 0.000% HA GLN 116 - QB SER 13 25.69 +/- 1.27 0.000% * 0.3569% (0.31 0.02 0.02) = 0.000% Distance limit 2.56 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 = 209.0: * O T HB2 LYS+ 38 - HA LYS+ 38 2.72 +/- 0.31 98.842% * 99.0881% (1.00 5.62 209.01) = 100.000% kept T HB2 LYS+ 38 - HA GLU- 100 6.13 +/- 0.72 1.100% * 0.0213% (0.06 0.02 0.02) = 0.000% HB VAL 70 - HA LYS+ 38 11.14 +/- 0.66 0.026% * 0.0698% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HA LYS+ 38 16.25 +/- 0.38 0.003% * 0.2561% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HA LYS+ 38 14.75 +/- 0.36 0.005% * 0.1203% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 16.74 +/- 1.41 0.002% * 0.0879% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 20.25 +/- 0.35 0.001% * 0.1203% (0.34 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 100 15.75 +/- 0.90 0.003% * 0.0155% (0.04 0.02 0.02) = 0.000% HB VAL 70 - HA GLU- 100 12.87 +/- 0.73 0.011% * 0.0042% (0.01 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 100 14.83 +/- 0.92 0.004% * 0.0073% (0.02 0.02 0.02) = 0.000% HB2 GLN 90 - HA LYS+ 38 27.10 +/- 0.62 0.000% * 0.1855% (0.53 0.02 0.02) = 0.000% QG GLN 17 - HA GLU- 100 18.40 +/- 1.40 0.001% * 0.0053% (0.02 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 19.24 +/- 0.97 0.001% * 0.0073% (0.02 0.02 0.02) = 0.000% HB2 GLN 90 - HA GLU- 100 24.73 +/- 0.93 0.000% * 0.0112% (0.03 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 349 (1.88, 3.78, 58.04 ppm): 26 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.0: * O T HB3 LYS+ 38 - HA LYS+ 38 2.76 +/- 0.27 97.739% * 97.5772% (1.00 5.62 209.01) = 99.999% kept T HB3 LYS+ 38 - HA GLU- 100 6.15 +/- 1.25 1.874% * 0.0210% (0.06 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 38 8.13 +/- 0.38 0.185% * 0.1428% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 38 11.70 +/- 0.36 0.020% * 0.3285% (0.95 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLU- 100 9.50 +/- 0.72 0.081% * 0.0086% (0.02 0.02 0.02) = 0.000% QB LYS+ 106 - HA LYS+ 38 15.99 +/- 0.44 0.003% * 0.2106% (0.61 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 38 13.82 +/- 0.47 0.007% * 0.0866% (0.25 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLU- 100 11.61 +/- 0.89 0.025% * 0.0198% (0.06 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 38 14.87 +/- 0.30 0.005% * 0.1072% (0.31 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 38 15.12 +/- 1.21 0.005% * 0.0773% (0.22 0.02 0.02) = 0.000% HB ILE 103 - HA GLU- 100 10.70 +/- 0.43 0.036% * 0.0052% (0.02 0.02 0.02) = 0.000% QB LYS+ 106 - HA GLU- 100 13.90 +/- 0.59 0.008% * 0.0127% (0.04 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 38 23.93 +/- 0.51 0.000% * 0.1966% (0.57 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLU- 100 13.66 +/- 0.27 0.008% * 0.0065% (0.02 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 38 26.55 +/- 0.33 0.000% * 0.3351% (0.97 0.02 0.02) = 0.000% T HB3 PRO 58 - HA LYS+ 38 25.58 +/- 0.36 0.000% * 0.2246% (0.65 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 38 27.90 +/- 0.46 0.000% * 0.2901% (0.84 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 38 26.88 +/- 0.85 0.000% * 0.1690% (0.49 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLU- 100 17.85 +/- 1.50 0.002% * 0.0047% (0.01 0.02 0.02) = 0.000% QB LYS+ 81 - HA GLU- 100 21.88 +/- 0.77 0.000% * 0.0119% (0.03 0.02 0.02) = 0.000% HB ILE 56 - HA GLU- 100 25.76 +/- 0.42 0.000% * 0.0203% (0.06 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 38 33.49 +/- 0.33 0.000% * 0.0965% (0.28 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 100 26.04 +/- 0.58 0.000% * 0.0175% (0.05 0.02 0.02) = 0.000% HB3 GLN 90 - HA GLU- 100 24.45 +/- 0.98 0.000% * 0.0102% (0.03 0.02 0.02) = 0.000% T HB3 PRO 58 - HA GLU- 100 26.08 +/- 0.36 0.000% * 0.0136% (0.04 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLU- 100 33.07 +/- 0.61 0.000% * 0.0058% (0.02 0.02 0.02) = 0.000% Distance limit 3.11 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 = 6.62, residual support = 209.0: * O T HG2 LYS+ 38 - HA LYS+ 38 2.61 +/- 0.26 90.008% * 98.2438% (1.00 6.62 209.01) = 99.983% kept T HG2 LYS+ 99 - HA LYS+ 38 4.44 +/- 0.50 4.881% * 0.2909% (0.98 0.02 0.02) = 0.016% T HG2 LYS+ 99 - HA GLU- 100 4.71 +/- 0.33 3.467% * 0.0176% (0.06 0.02 39.66) = 0.001% T HG2 LYS+ 38 - HA GLU- 100 5.44 +/- 0.74 1.474% * 0.0179% (0.06 0.02 0.02) = 0.000% HB2 LEU 31 - HA LYS+ 38 10.44 +/- 0.31 0.024% * 0.2155% (0.73 0.02 0.02) = 0.000% HB2 LEU 31 - HA GLU- 100 9.02 +/- 0.95 0.066% * 0.0130% (0.04 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 38 11.41 +/- 0.41 0.014% * 0.0458% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 38 18.84 +/- 0.60 0.001% * 0.2479% (0.84 0.02 0.02) = 0.000% HG LEU 98 - HA GLU- 100 9.08 +/- 0.44 0.055% * 0.0028% (0.01 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 38 17.54 +/- 0.39 0.001% * 0.1331% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 38 16.82 +/- 1.50 0.002% * 0.0661% (0.22 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 38 18.25 +/- 0.41 0.001% * 0.1012% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 38 21.51 +/- 0.70 0.000% * 0.1680% (0.57 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 38 20.99 +/- 0.37 0.000% * 0.1331% (0.45 0.02 0.02) = 0.000% QB ALA 88 - HA GLU- 100 16.30 +/- 0.55 0.002% * 0.0150% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 38 27.37 +/- 0.54 0.000% * 0.2376% (0.80 0.02 0.02) = 0.000% HB2 LEU 63 - HA GLU- 100 18.10 +/- 0.47 0.001% * 0.0080% (0.03 0.02 0.02) = 0.000% HB3 ASP- 44 - HA GLU- 100 17.76 +/- 0.51 0.001% * 0.0061% (0.02 0.02 0.02) = 0.000% HB3 LEU 80 - HA GLU- 100 19.89 +/- 1.10 0.001% * 0.0102% (0.03 0.02 0.02) = 0.000% QG2 THR 77 - HA GLU- 100 19.61 +/- 0.49 0.001% * 0.0080% (0.03 0.02 0.02) = 0.000% QB ALA 124 - HA GLU- 100 18.12 +/- 1.54 0.001% * 0.0040% (0.01 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA GLU- 100 25.68 +/- 0.54 0.000% * 0.0144% (0.05 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 351 (1.26, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 6.32, residual support = 208.9: * O T HG3 LYS+ 38 - HA LYS+ 38 3.10 +/- 0.50 71.505% * 98.1443% (1.00 6.32 209.01) = 99.954% kept QB ALA 34 - HA LYS+ 38 4.73 +/- 0.24 6.970% * 0.2486% (0.80 0.02 0.02) = 0.025% T HG3 LYS+ 99 - HA LYS+ 38 4.95 +/- 0.59 7.023% * 0.1165% (0.38 0.02 0.02) = 0.012% QG2 THR 39 - HA LYS+ 38 5.83 +/- 0.06 1.917% * 0.2784% (0.90 0.02 15.25) = 0.008% QB ALA 34 - HA GLU- 100 5.11 +/- 0.58 5.645% * 0.0150% (0.05 0.02 0.02) = 0.001% T HG3 LYS+ 38 - HA GLU- 100 5.90 +/- 1.14 1.848% * 0.0188% (0.06 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA GLU- 100 5.07 +/- 0.32 4.676% * 0.0070% (0.02 0.02 39.66) = 0.000% HG LEU 71 - HA LYS+ 38 9.74 +/- 1.25 0.098% * 0.0958% (0.31 0.02 0.02) = 0.000% QG2 THR 39 - HA GLU- 100 8.18 +/- 0.41 0.267% * 0.0168% (0.05 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 38 16.53 +/- 0.67 0.004% * 0.1758% (0.57 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 38 20.60 +/- 0.35 0.001% * 0.2937% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HA LYS+ 38 18.95 +/- 0.89 0.002% * 0.1392% (0.45 0.02 0.02) = 0.000% HG LEU 71 - HA GLU- 100 11.38 +/- 1.07 0.036% * 0.0058% (0.02 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 38 23.89 +/- 0.74 0.000% * 0.2784% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 38 20.83 +/- 0.76 0.001% * 0.1059% (0.34 0.02 0.02) = 0.000% HG13 ILE 19 - HA GLU- 100 17.85 +/- 0.80 0.002% * 0.0106% (0.03 0.02 0.02) = 0.000% QG2 ILE 56 - HA GLU- 100 20.02 +/- 0.39 0.001% * 0.0177% (0.06 0.02 0.02) = 0.000% QG2 THR 23 - HA GLU- 100 18.27 +/- 1.21 0.002% * 0.0084% (0.03 0.02 0.02) = 0.000% QB ALA 91 - HA GLU- 100 22.02 +/- 1.09 0.001% * 0.0168% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA GLU- 100 20.42 +/- 0.67 0.001% * 0.0064% (0.02 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.06 A, kept. Peak 352 (1.67, 3.78, 58.04 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.74, residual support = 209.0: * T QD LYS+ 38 - HA LYS+ 38 3.74 +/- 0.13 87.611% * 97.9411% (1.00 5.74 209.01) = 99.996% kept T QD LYS+ 38 - HA GLU- 100 5.80 +/- 1.12 10.829% * 0.0206% (0.06 0.02 0.02) = 0.003% QD LYS+ 102 - HA LYS+ 38 10.72 +/- 1.05 0.190% * 0.2733% (0.80 0.02 0.02) = 0.001% QD LYS+ 102 - HA GLU- 100 7.66 +/- 0.52 1.312% * 0.0165% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 38 17.28 +/- 0.97 0.010% * 0.3061% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 38 19.73 +/- 0.98 0.004% * 0.3151% (0.92 0.02 0.02) = 0.000% T HB VAL 83 - HA LYS+ 38 19.88 +/- 0.63 0.004% * 0.3294% (0.97 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 38 20.77 +/- 0.94 0.003% * 0.1933% (0.57 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA LYS+ 38 20.15 +/- 0.32 0.004% * 0.1164% (0.34 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA GLU- 100 17.03 +/- 0.99 0.011% * 0.0185% (0.05 0.02 0.02) = 0.000% T HB VAL 83 - HA GLU- 100 17.71 +/- 0.94 0.009% * 0.0199% (0.06 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 38 26.96 +/- 0.34 0.001% * 0.2070% (0.61 0.02 0.02) = 0.000% T QD LYS+ 65 - HA GLU- 100 21.33 +/- 0.84 0.003% * 0.0190% (0.06 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 38 27.31 +/- 0.44 0.001% * 0.0760% (0.22 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 38 29.14 +/- 1.04 0.000% * 0.1054% (0.31 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HA GLU- 100 19.91 +/- 0.81 0.004% * 0.0070% (0.02 0.02 0.02) = 0.000% HB2 LEU 123 - HA GLU- 100 21.63 +/- 1.13 0.002% * 0.0117% (0.03 0.02 0.02) = 0.000% HG3 PRO 93 - HA GLU- 100 25.91 +/- 0.41 0.001% * 0.0125% (0.04 0.02 0.02) = 0.000% HB3 MET 92 - HA GLU- 100 25.62 +/- 0.55 0.001% * 0.0046% (0.01 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA GLU- 100 27.59 +/- 1.12 0.001% * 0.0064% (0.02 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.08 A, kept. Peak 353 (3.78, 2.18, 29.57 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 209.0: * O T HA LYS+ 38 - HB2 LYS+ 38 2.72 +/- 0.31 98.898% * 99.5671% (1.00 5.62 209.01) = 99.999% kept T HA GLU- 100 - HB2 LYS+ 38 6.13 +/- 0.72 1.101% * 0.0789% (0.22 0.02 0.02) = 0.001% HA VAL 24 - HB2 LYS+ 38 21.13 +/- 0.30 0.001% * 0.2292% (0.65 0.02 0.02) = 0.000% HA VAL 83 - HB2 LYS+ 38 22.61 +/- 0.88 0.000% * 0.0701% (0.20 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 LYS+ 38 27.96 +/- 0.39 0.000% * 0.0547% (0.15 0.02 0.02) = 0.000% Distance limit 3.66 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 = 209.0: * O T HB3 LYS+ 38 - HB2 LYS+ 38 1.75 +/- 0.00 99.995% * 97.4574% (1.00 5.00 209.01) = 100.000% kept QB LYS+ 33 - HB2 LYS+ 38 9.65 +/- 0.46 0.004% * 0.1603% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 LYS+ 38 13.98 +/- 0.34 0.000% * 0.3688% (0.95 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 LYS+ 38 14.62 +/- 1.39 0.000% * 0.0868% (0.22 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 LYS+ 38 17.46 +/- 0.74 0.000% * 0.2364% (0.61 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LYS+ 38 15.94 +/- 0.65 0.000% * 0.1203% (0.31 0.02 0.02) = 0.000% HB ILE 103 - HB2 LYS+ 38 15.48 +/- 0.87 0.000% * 0.0972% (0.25 0.02 0.02) = 0.000% HB ILE 56 - HB2 LYS+ 38 28.02 +/- 0.46 0.000% * 0.3762% (0.97 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 LYS+ 38 26.43 +/- 0.51 0.000% * 0.2522% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LYS+ 38 26.17 +/- 0.62 0.000% * 0.2207% (0.57 0.02 0.02) = 0.000% HB2 MET 92 - HB2 LYS+ 38 29.83 +/- 0.47 0.000% * 0.3256% (0.84 0.02 0.02) = 0.000% T HB3 GLN 90 - HB2 LYS+ 38 29.21 +/- 1.07 0.000% * 0.1898% (0.49 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LYS+ 38 34.99 +/- 0.41 0.000% * 0.1084% (0.28 0.02 0.02) = 0.000% Distance limit 2.52 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 = 5.62, residual support = 209.0: * O T HG2 LYS+ 38 - HB2 LYS+ 38 2.72 +/- 0.20 97.487% * 98.0735% (1.00 5.62 209.01) = 99.991% kept T HG2 LYS+ 99 - HB2 LYS+ 38 5.41 +/- 0.71 2.490% * 0.3419% (0.98 0.02 0.02) = 0.009% HB2 LEU 31 - HB2 LYS+ 38 13.00 +/- 0.32 0.009% * 0.2533% (0.73 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 38 13.50 +/- 0.60 0.008% * 0.0538% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 38 16.00 +/- 1.55 0.003% * 0.0777% (0.22 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 38 20.64 +/- 0.53 0.001% * 0.2913% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 38 18.48 +/- 0.42 0.001% * 0.1564% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 38 19.93 +/- 0.36 0.001% * 0.1190% (0.34 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 38 22.81 +/- 0.29 0.000% * 0.1564% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 38 23.98 +/- 0.74 0.000% * 0.1975% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 38 28.76 +/- 0.72 0.000% * 0.2793% (0.80 0.02 0.02) = 0.000% Distance limit 3.26 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 = 5.4, residual support = 209.0: * O T HG3 LYS+ 38 - HB2 LYS+ 38 2.70 +/- 0.37 96.792% * 97.9770% (1.00 5.40 209.01) = 99.993% kept QG2 THR 39 - HB2 LYS+ 38 6.11 +/- 0.32 0.957% * 0.3251% (0.90 0.02 15.25) = 0.003% T HG3 LYS+ 99 - HB2 LYS+ 38 5.76 +/- 0.76 1.632% * 0.1361% (0.38 0.02 0.02) = 0.002% QB ALA 34 - HB2 LYS+ 38 6.68 +/- 0.23 0.580% * 0.2903% (0.80 0.02 0.02) = 0.002% HG LEU 71 - HB2 LYS+ 38 11.27 +/- 1.34 0.036% * 0.1119% (0.31 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 38 18.00 +/- 0.76 0.001% * 0.2053% (0.57 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 38 21.89 +/- 0.43 0.000% * 0.3430% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HB2 LYS+ 38 20.92 +/- 0.91 0.001% * 0.1625% (0.45 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 38 25.63 +/- 1.01 0.000% * 0.3251% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 38 22.79 +/- 0.77 0.000% * 0.1237% (0.34 0.02 0.02) = 0.000% Distance limit 3.74 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 = 209.0: * O T HA LYS+ 38 - HB3 LYS+ 38 2.76 +/- 0.27 98.121% * 99.5671% (1.00 5.62 209.01) = 99.998% kept T HA GLU- 100 - HB3 LYS+ 38 6.15 +/- 1.25 1.878% * 0.0789% (0.22 0.02 0.02) = 0.002% HA VAL 24 - HB3 LYS+ 38 21.15 +/- 0.33 0.001% * 0.2292% (0.65 0.02 0.02) = 0.000% HA VAL 83 - HB3 LYS+ 38 22.63 +/- 0.71 0.000% * 0.0701% (0.20 0.02 0.02) = 0.000% T HD2 PRO 58 - HB3 LYS+ 38 27.84 +/- 0.47 0.000% * 0.0547% (0.15 0.02 0.02) = 0.000% Distance limit 3.45 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 = 209.0: * O T HB2 LYS+ 38 - HB3 LYS+ 38 1.75 +/- 0.00 99.998% * 99.0563% (1.00 5.00 209.01) = 100.000% kept HB VAL 70 - HB3 LYS+ 38 11.55 +/- 0.74 0.001% * 0.0784% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 LYS+ 38 18.58 +/- 0.32 0.000% * 0.2877% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 LYS+ 38 16.93 +/- 0.43 0.000% * 0.1352% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HB3 LYS+ 38 17.47 +/- 1.49 0.000% * 0.0988% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 LYS+ 38 22.69 +/- 0.34 0.000% * 0.1352% (0.34 0.02 0.02) = 0.000% T HB2 GLN 90 - HB3 LYS+ 38 29.38 +/- 0.61 0.000% * 0.2085% (0.53 0.02 0.02) = 0.000% Distance limit 2.60 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 = 209.0: * O T HG2 LYS+ 38 - HB3 LYS+ 38 2.95 +/- 0.12 95.878% * 98.0735% (1.00 5.62 209.01) = 99.985% kept T HG2 LYS+ 99 - HB3 LYS+ 38 5.33 +/- 0.74 4.088% * 0.3419% (0.98 0.02 0.02) = 0.015% HB2 LEU 31 - HB3 LYS+ 38 13.05 +/- 0.35 0.013% * 0.2533% (0.73 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 38 13.47 +/- 0.73 0.011% * 0.0538% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 38 15.86 +/- 1.53 0.005% * 0.0777% (0.22 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 38 18.35 +/- 0.47 0.002% * 0.1564% (0.45 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 38 20.62 +/- 0.99 0.001% * 0.2913% (0.84 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 38 19.86 +/- 0.50 0.001% * 0.1190% (0.34 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 38 22.77 +/- 0.51 0.000% * 0.1564% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 38 23.98 +/- 0.68 0.000% * 0.1975% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 38 28.67 +/- 0.79 0.000% * 0.2793% (0.80 0.02 0.02) = 0.000% Distance limit 3.17 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 = 5.4, residual support = 209.0: * O T HG3 LYS+ 38 - HB3 LYS+ 38 2.66 +/- 0.25 97.262% * 97.9770% (1.00 5.40 209.01) = 99.994% kept QG2 THR 39 - HB3 LYS+ 38 6.03 +/- 0.31 0.829% * 0.3251% (0.90 0.02 15.25) = 0.003% T HG3 LYS+ 99 - HB3 LYS+ 38 5.77 +/- 0.62 1.458% * 0.1361% (0.38 0.02 0.02) = 0.002% QB ALA 34 - HB3 LYS+ 38 6.68 +/- 0.22 0.426% * 0.2903% (0.80 0.02 0.02) = 0.001% HG LEU 71 - HB3 LYS+ 38 11.22 +/- 1.30 0.023% * 0.1119% (0.31 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 LYS+ 38 17.95 +/- 0.72 0.001% * 0.2053% (0.57 0.02 0.02) = 0.000% T QG2 ILE 56 - HB3 LYS+ 38 21.81 +/- 0.46 0.000% * 0.3430% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - HB3 LYS+ 38 20.93 +/- 0.95 0.000% * 0.1625% (0.45 0.02 0.02) = 0.000% QB ALA 91 - HB3 LYS+ 38 25.63 +/- 0.63 0.000% * 0.3251% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB3 LYS+ 38 22.72 +/- 0.81 0.000% * 0.1237% (0.34 0.02 0.02) = 0.000% Distance limit 3.45 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 = 209.0: * O T QD LYS+ 38 - HB3 LYS+ 38 2.37 +/- 0.21 99.990% * 97.6267% (1.00 4.63 209.01) = 100.000% kept QD LYS+ 102 - HB3 LYS+ 38 11.88 +/- 1.47 0.008% * 0.3375% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB3 LYS+ 38 17.51 +/- 1.23 0.001% * 0.3780% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 38 20.07 +/- 1.11 0.000% * 0.3891% (0.92 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LYS+ 38 20.32 +/- 1.03 0.000% * 0.2386% (0.57 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 38 22.43 +/- 0.60 0.000% * 0.4068% (0.97 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB3 LYS+ 38 21.92 +/- 0.33 0.000% * 0.1438% (0.34 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 38 28.61 +/- 0.52 0.000% * 0.2556% (0.61 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LYS+ 38 30.35 +/- 1.18 0.000% * 0.1301% (0.31 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LYS+ 38 29.10 +/- 0.63 0.000% * 0.0938% (0.22 0.02 0.02) = 0.000% Distance limit 3.14 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 = 6.62, residual support = 209.0: * O T HA LYS+ 38 - HG2 LYS+ 38 2.61 +/- 0.26 90.156% * 99.4510% (1.00 6.62 209.01) = 99.994% kept T HA LYS+ 38 - HG2 LYS+ 99 4.44 +/- 0.50 4.891% * 0.0819% (0.27 0.02 0.02) = 0.004% T HA GLU- 100 - HG2 LYS+ 38 5.44 +/- 0.74 1.476% * 0.0669% (0.22 0.02 0.02) = 0.001% T HA GLU- 100 - HG2 LYS+ 99 4.71 +/- 0.33 3.475% * 0.0182% (0.06 0.02 39.66) = 0.001% HA VAL 24 - HG2 LYS+ 38 20.10 +/- 0.42 0.000% * 0.1943% (0.65 0.02 0.02) = 0.000% HA VAL 24 - HG2 LYS+ 99 18.89 +/- 0.61 0.001% * 0.0530% (0.18 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 38 21.72 +/- 1.02 0.000% * 0.0595% (0.20 0.02 0.02) = 0.000% HA VAL 83 - HG2 LYS+ 99 19.38 +/- 0.71 0.001% * 0.0162% (0.05 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 38 29.25 +/- 0.25 0.000% * 0.0464% (0.15 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 LYS+ 99 24.09 +/- 0.51 0.000% * 0.0126% (0.04 0.02 0.02) = 0.000% Distance limit 3.56 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 = 5.62, residual support = 209.0: * O T HB2 LYS+ 38 - HG2 LYS+ 38 2.72 +/- 0.20 97.395% * 98.8388% (1.00 5.62 209.01) = 99.997% kept T HB2 LYS+ 38 - HG2 LYS+ 99 5.41 +/- 0.71 2.487% * 0.0958% (0.27 0.02 0.02) = 0.002% HB VAL 70 - HG2 LYS+ 99 9.35 +/- 1.03 0.097% * 0.0190% (0.05 0.02 0.02) = 0.000% HB VAL 70 - HG2 LYS+ 38 13.35 +/- 0.66 0.008% * 0.0696% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 38 16.99 +/- 0.38 0.002% * 0.2553% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 38 15.57 +/- 0.45 0.003% * 0.1199% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 38 18.28 +/- 1.51 0.001% * 0.0877% (0.25 0.02 0.02) = 0.000% HG3 GLU- 29 - HG2 LYS+ 99 18.27 +/- 0.68 0.001% * 0.0696% (0.20 0.02 0.02) = 0.000% HB3 GLU- 29 - HG2 LYS+ 99 16.85 +/- 0.65 0.002% * 0.0327% (0.09 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 38 21.22 +/- 0.42 0.000% * 0.1199% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HG2 LYS+ 99 16.68 +/- 1.26 0.002% * 0.0239% (0.07 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 38 29.25 +/- 0.97 0.000% * 0.1849% (0.53 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 LYS+ 99 21.67 +/- 0.73 0.000% * 0.0327% (0.09 0.02 0.02) = 0.000% HB2 GLN 90 - HG2 LYS+ 99 25.18 +/- 0.52 0.000% * 0.0504% (0.14 0.02 0.02) = 0.000% Distance limit 3.38 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 = 5.62, residual support = 209.0: * O T HB3 LYS+ 38 - HG2 LYS+ 38 2.95 +/- 0.12 95.570% * 97.0414% (1.00 5.62 209.01) = 99.996% kept T HB3 LYS+ 38 - HG2 LYS+ 99 5.33 +/- 0.74 4.077% * 0.0941% (0.27 0.02 0.02) = 0.004% QB LYS+ 33 - HG2 LYS+ 38 8.77 +/- 0.32 0.146% * 0.1419% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 38 13.30 +/- 0.37 0.012% * 0.3265% (0.95 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 LYS+ 99 10.53 +/- 0.67 0.052% * 0.0387% (0.11 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 99 12.63 +/- 0.70 0.017% * 0.0890% (0.26 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 99 10.78 +/- 0.21 0.041% * 0.0290% (0.08 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 99 10.65 +/- 0.23 0.044% * 0.0235% (0.07 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 99 12.81 +/- 0.41 0.015% * 0.0570% (0.17 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 LYS+ 38 18.09 +/- 0.63 0.002% * 0.2093% (0.61 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 38 15.78 +/- 0.76 0.004% * 0.0861% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 99 14.09 +/- 1.83 0.013% * 0.0209% (0.06 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 38 16.62 +/- 1.16 0.003% * 0.0768% (0.22 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 38 17.30 +/- 0.43 0.002% * 0.1065% (0.31 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 38 25.57 +/- 0.81 0.000% * 0.1954% (0.57 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 38 29.11 +/- 0.37 0.000% * 0.3331% (0.97 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 99 23.52 +/- 0.54 0.000% * 0.0908% (0.26 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 38 28.00 +/- 0.36 0.000% * 0.2233% (0.65 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 99 22.81 +/- 0.57 0.000% * 0.0608% (0.18 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 38 30.35 +/- 0.59 0.000% * 0.2883% (0.84 0.02 0.02) = 0.000% QB LYS+ 81 - HG2 LYS+ 99 23.07 +/- 0.57 0.000% * 0.0533% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 99 25.05 +/- 0.54 0.000% * 0.0786% (0.23 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 38 29.05 +/- 1.16 0.000% * 0.1680% (0.49 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 99 24.86 +/- 0.91 0.000% * 0.0458% (0.13 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 38 35.97 +/- 0.35 0.000% * 0.0960% (0.28 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 99 31.01 +/- 0.59 0.000% * 0.0262% (0.08 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.914, support = 6.44, residual support = 205.1: * O T HG3 LYS+ 38 - HG2 LYS+ 38 1.75 +/- 0.00 49.917% * 88.6487% (1.00 6.42 209.01) = 90.465% kept O T HG3 LYS+ 99 - HG2 LYS+ 99 1.75 +/- 0.00 49.917% * 9.3437% (0.10 6.62 167.85) = 9.535% kept QB ALA 34 - HG2 LYS+ 38 6.47 +/- 0.26 0.020% * 0.2211% (0.80 0.02 0.02) = 0.000% QB ALA 34 - HG2 LYS+ 99 5.51 +/- 0.53 0.063% * 0.0603% (0.22 0.02 0.02) = 0.000% QG2 THR 39 - HG2 LYS+ 99 5.97 +/- 0.55 0.038% * 0.0675% (0.24 0.02 0.02) = 0.000% QG2 THR 39 - HG2 LYS+ 38 7.30 +/- 0.14 0.010% * 0.2476% (0.90 0.02 15.25) = 0.000% T HG3 LYS+ 38 - HG2 LYS+ 99 6.74 +/- 0.76 0.020% * 0.0753% (0.27 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG2 LYS+ 38 7.16 +/- 0.53 0.012% * 0.1036% (0.38 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 38 11.52 +/- 1.22 0.001% * 0.0852% (0.31 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 99 10.54 +/- 1.22 0.001% * 0.0232% (0.08 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 38 18.21 +/- 0.69 0.000% * 0.1563% (0.57 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 38 20.07 +/- 1.03 0.000% * 0.1238% (0.45 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 99 18.27 +/- 0.57 0.000% * 0.0712% (0.26 0.02 0.02) = 0.000% QG2 ILE 56 - HG2 LYS+ 38 22.72 +/- 0.37 0.000% * 0.2612% (0.95 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 99 16.99 +/- 0.92 0.000% * 0.0426% (0.15 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 38 25.83 +/- 0.91 0.000% * 0.2476% (0.90 0.02 0.02) = 0.000% QB ALA 91 - HG2 LYS+ 99 21.75 +/- 0.92 0.000% * 0.0675% (0.24 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 38 23.09 +/- 0.76 0.000% * 0.0942% (0.34 0.02 0.02) = 0.000% QG2 THR 23 - HG2 LYS+ 99 19.62 +/- 1.03 0.000% * 0.0337% (0.12 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 99 19.54 +/- 1.02 0.000% * 0.0257% (0.09 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 = 209.0: * O T QD LYS+ 38 - HG2 LYS+ 38 2.37 +/- 0.13 99.564% * 97.4779% (1.00 5.75 209.01) = 100.000% kept T QD LYS+ 38 - HG2 LYS+ 99 6.30 +/- 0.69 0.370% * 0.0924% (0.27 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 99 8.75 +/- 0.88 0.050% * 0.0740% (0.22 0.02 1.18) = 0.000% T QD LYS+ 102 - HG2 LYS+ 38 11.78 +/- 1.24 0.008% * 0.2715% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 99 13.17 +/- 1.00 0.004% * 0.0829% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 38 19.56 +/- 0.97 0.000% * 0.3041% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 38 21.48 +/- 1.04 0.000% * 0.3130% (0.92 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 38 21.66 +/- 0.92 0.000% * 0.3272% (0.97 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 99 17.19 +/- 1.18 0.001% * 0.0523% (0.15 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 99 18.60 +/- 0.93 0.000% * 0.0853% (0.25 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 99 19.30 +/- 0.74 0.000% * 0.0892% (0.26 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 38 22.80 +/- 0.98 0.000% * 0.1920% (0.57 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 38 22.49 +/- 0.41 0.000% * 0.1157% (0.34 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 99 18.61 +/- 0.68 0.000% * 0.0315% (0.09 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 38 29.48 +/- 0.42 0.000% * 0.2057% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 99 24.26 +/- 0.44 0.000% * 0.0561% (0.17 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 99 25.32 +/- 0.91 0.000% * 0.0285% (0.08 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 38 29.79 +/- 0.65 0.000% * 0.0755% (0.22 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 38 31.65 +/- 1.15 0.000% * 0.1047% (0.31 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 99 24.40 +/- 0.45 0.000% * 0.0206% (0.06 0.02 0.02) = 0.000% Distance limit 2.88 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 = 6.32, residual support = 209.0: * O T HA LYS+ 38 - HG3 LYS+ 38 3.10 +/- 0.50 83.528% * 99.5423% (1.00 6.32 209.01) = 99.994% kept T HA LYS+ 38 - HG3 LYS+ 99 4.95 +/- 0.59 8.579% * 0.0329% (0.10 0.02 0.02) = 0.003% T HA GLU- 100 - HG3 LYS+ 38 5.90 +/- 1.14 2.148% * 0.0701% (0.22 0.02 0.02) = 0.002% T HA GLU- 100 - HG3 LYS+ 99 5.07 +/- 0.32 5.739% * 0.0073% (0.02 0.02 39.66) = 0.001% HA VAL 24 - HG3 LYS+ 38 20.90 +/- 0.63 0.001% * 0.2037% (0.65 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 38 22.43 +/- 0.73 0.001% * 0.0623% (0.20 0.02 0.02) = 0.000% HA VAL 24 - HG3 LYS+ 99 19.05 +/- 0.96 0.002% * 0.0213% (0.07 0.02 0.02) = 0.000% HA VAL 83 - HG3 LYS+ 99 19.49 +/- 0.80 0.002% * 0.0065% (0.02 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 38 29.54 +/- 0.56 0.000% * 0.0486% (0.15 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 LYS+ 99 23.84 +/- 0.86 0.001% * 0.0051% (0.02 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 372 (2.18, 1.26, 25.69 ppm): 14 chemical-shift based assignments, quality = 1.0, support = 5.4, residual support = 209.0: * O T HB2 LYS+ 38 - HG3 LYS+ 38 2.70 +/- 0.37 98.205% * 98.9982% (1.00 5.40 209.01) = 99.999% kept T HB2 LYS+ 38 - HG3 LYS+ 99 5.76 +/- 0.76 1.660% * 0.0382% (0.10 0.02 0.02) = 0.001% HB VAL 70 - HG3 LYS+ 99 9.15 +/- 1.10 0.112% * 0.0076% (0.02 0.02 0.02) = 0.000% HB VAL 70 - HG3 LYS+ 38 13.48 +/- 0.69 0.009% * 0.0725% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 38 17.82 +/- 0.59 0.002% * 0.2660% (0.73 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 38 16.37 +/- 0.53 0.003% * 0.1250% (0.34 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 38 18.62 +/- 1.33 0.001% * 0.0913% (0.25 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 38 22.06 +/- 0.56 0.000% * 0.1250% (0.34 0.02 0.02) = 0.000% HG3 GLU- 29 - HG3 LYS+ 99 18.57 +/- 0.96 0.001% * 0.0278% (0.08 0.02 0.02) = 0.000% HB3 GLU- 29 - HG3 LYS+ 99 17.14 +/- 1.06 0.002% * 0.0130% (0.04 0.02 0.02) = 0.000% QG GLN 17 - HG3 LYS+ 99 16.65 +/- 1.28 0.003% * 0.0095% (0.03 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 38 29.84 +/- 0.61 0.000% * 0.1927% (0.53 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 LYS+ 99 21.92 +/- 1.00 0.000% * 0.0130% (0.04 0.02 0.02) = 0.000% HB2 GLN 90 - HG3 LYS+ 99 25.17 +/- 0.83 0.000% * 0.0201% (0.05 0.02 0.02) = 0.000% Distance limit 3.44 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 = 5.4, residual support = 209.0: * O T HB3 LYS+ 38 - HG3 LYS+ 38 2.66 +/- 0.25 98.335% * 97.3672% (1.00 5.40 209.01) = 99.999% kept T HB3 LYS+ 38 - HG3 LYS+ 99 5.77 +/- 0.62 1.476% * 0.0376% (0.10 0.02 0.02) = 0.001% QB LYS+ 33 - HG3 LYS+ 38 9.42 +/- 0.51 0.056% * 0.1481% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 38 14.07 +/- 0.53 0.005% * 0.3408% (0.95 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 LYS+ 99 10.81 +/- 1.00 0.032% * 0.0155% (0.04 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 LYS+ 99 12.83 +/- 1.12 0.010% * 0.0356% (0.10 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 99 10.50 +/- 0.32 0.030% * 0.0116% (0.03 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 99 10.58 +/- 0.31 0.028% * 0.0094% (0.03 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 38 18.33 +/- 0.72 0.001% * 0.2185% (0.61 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 LYS+ 99 12.64 +/- 0.29 0.010% * 0.0228% (0.06 0.02 0.02) = 0.000% HB ILE 103 - HG3 LYS+ 38 16.03 +/- 0.85 0.002% * 0.0898% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 38 16.56 +/- 1.17 0.002% * 0.0802% (0.22 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 LYS+ 38 17.40 +/- 0.70 0.001% * 0.1112% (0.31 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 LYS+ 99 13.94 +/- 1.89 0.010% * 0.0084% (0.02 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 38 26.21 +/- 0.60 0.000% * 0.2040% (0.57 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 38 29.43 +/- 0.65 0.000% * 0.3477% (0.97 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 38 28.19 +/- 0.57 0.000% * 0.2331% (0.65 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 38 30.80 +/- 0.82 0.000% * 0.3009% (0.84 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 38 29.63 +/- 0.78 0.000% * 0.1754% (0.49 0.02 0.02) = 0.000% T HB ILE 56 - HG3 LYS+ 99 23.27 +/- 0.67 0.000% * 0.0363% (0.10 0.02 0.02) = 0.000% HB3 PRO 58 - HG3 LYS+ 99 22.53 +/- 0.85 0.000% * 0.0243% (0.07 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 LYS+ 99 23.11 +/- 0.67 0.000% * 0.0213% (0.06 0.02 0.02) = 0.000% HB2 MET 92 - HG3 LYS+ 99 24.86 +/- 0.63 0.000% * 0.0314% (0.09 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 LYS+ 99 24.81 +/- 0.57 0.000% * 0.0183% (0.05 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 38 36.36 +/- 0.56 0.000% * 0.1002% (0.28 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG3 LYS+ 99 30.79 +/- 1.00 0.000% * 0.0105% (0.03 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.914, support = 6.44, residual support = 205.1: * O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.981% * 88.9358% (1.00 6.42 209.01) = 90.465% kept O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.981% * 9.3739% (0.10 6.62 167.85) = 9.535% kept T HG2 LYS+ 99 - HG3 LYS+ 38 6.74 +/- 0.76 0.020% * 0.2715% (0.98 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 7.16 +/- 0.53 0.012% * 0.0289% (0.10 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 12.47 +/- 0.58 0.000% * 0.2012% (0.73 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.88 +/- 0.48 0.003% * 0.0045% (0.02 0.02 15.03) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 12.07 +/- 0.93 0.001% * 0.0210% (0.08 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 38 14.16 +/- 0.72 0.000% * 0.0427% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 20.97 +/- 0.85 0.000% * 0.2314% (0.84 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 17.77 +/- 1.54 0.000% * 0.0617% (0.22 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 20.19 +/- 0.53 0.000% * 0.1242% (0.45 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 14.61 +/- 0.98 0.000% * 0.0130% (0.05 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 16.68 +/- 0.46 0.000% * 0.0241% (0.09 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 99 14.06 +/- 1.53 0.000% * 0.0064% (0.02 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 21.17 +/- 0.66 0.000% * 0.0945% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 24.08 +/- 0.75 0.000% * 0.1568% (0.57 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 23.40 +/- 0.60 0.000% * 0.1242% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 15.74 +/- 0.97 0.000% * 0.0099% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 30.09 +/- 0.77 0.000% * 0.2218% (0.80 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 19.29 +/- 0.73 0.000% * 0.0130% (0.05 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 21.10 +/- 1.13 0.000% * 0.0164% (0.06 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 23.32 +/- 0.53 0.000% * 0.0231% (0.08 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 = 5.41, residual support = 209.0: * O T QD LYS+ 38 - HG3 LYS+ 38 2.37 +/- 0.10 99.694% * 97.7176% (1.00 5.41 209.01) = 100.000% kept T QD LYS+ 38 - HG3 LYS+ 99 6.69 +/- 0.62 0.238% * 0.0377% (0.10 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 38 11.90 +/- 1.57 0.008% * 0.2891% (0.80 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 99 8.78 +/- 0.93 0.052% * 0.0302% (0.08 0.02 1.18) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 99 12.78 +/- 1.05 0.005% * 0.0338% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 38 19.48 +/- 1.28 0.000% * 0.3237% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 38 21.68 +/- 0.99 0.000% * 0.3332% (0.92 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 38 22.39 +/- 0.70 0.000% * 0.3484% (0.97 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 38 22.57 +/- 1.04 0.000% * 0.2044% (0.57 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 99 16.84 +/- 1.19 0.001% * 0.0213% (0.06 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 99 18.45 +/- 0.98 0.000% * 0.0348% (0.10 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 38 22.99 +/- 0.47 0.000% * 0.1231% (0.34 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 99 19.40 +/- 0.86 0.000% * 0.0364% (0.10 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 99 18.52 +/- 1.10 0.000% * 0.0128% (0.04 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 38 29.90 +/- 0.64 0.000% * 0.2190% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 99 24.05 +/- 0.76 0.000% * 0.0228% (0.06 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 38 31.84 +/- 1.03 0.000% * 0.1114% (0.31 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 38 30.22 +/- 0.61 0.000% * 0.0804% (0.22 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 99 25.01 +/- 1.08 0.000% * 0.0116% (0.03 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 99 24.20 +/- 0.69 0.000% * 0.0084% (0.02 0.02 0.02) = 0.000% Distance limit 2.84 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 = 209.0: * T HA LYS+ 38 - QD LYS+ 38 3.74 +/- 0.13 88.568% * 99.2109% (1.00 5.74 209.01) = 99.990% kept T HA GLU- 100 - QD LYS+ 38 5.80 +/- 1.12 10.936% * 0.0770% (0.22 0.02 0.02) = 0.010% HA VAL 24 - HD2 LYS+ 74 13.23 +/- 0.66 0.051% * 0.0491% (0.14 0.02 0.02) = 0.000% T HD2 PRO 58 - HD2 LYS+ 74 10.52 +/- 0.43 0.189% * 0.0117% (0.03 0.02 0.02) = 0.000% T HD2 PRO 58 - QD LYS+ 65 10.95 +/- 0.81 0.165% * 0.0097% (0.03 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 38 19.68 +/- 0.39 0.004% * 0.2237% (0.65 0.02 0.02) = 0.000% T HA VAL 83 - HD2 LYS+ 74 15.16 +/- 1.08 0.023% * 0.0150% (0.04 0.02 0.02) = 0.000% T HA LYS+ 38 - QD LYS+ 65 19.73 +/- 0.98 0.005% * 0.0632% (0.18 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 74 20.15 +/- 0.32 0.004% * 0.0758% (0.22 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 38 20.89 +/- 0.85 0.003% * 0.0684% (0.20 0.02 0.02) = 0.000% HD2 PRO 58 - HD2 LYS+ 111 13.83 +/- 0.61 0.036% * 0.0040% (0.01 0.02 0.02) = 0.000% HA VAL 24 - QD LYS+ 65 21.37 +/- 1.37 0.003% * 0.0409% (0.12 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 74 19.91 +/- 0.81 0.004% * 0.0169% (0.05 0.02 0.02) = 0.000% T HA GLU- 100 - QD LYS+ 65 21.33 +/- 0.84 0.003% * 0.0141% (0.04 0.02 0.02) = 0.000% T HD2 PRO 58 - QD LYS+ 38 26.90 +/- 0.40 0.001% * 0.0534% (0.15 0.02 0.02) = 0.000% T HA VAL 83 - QD LYS+ 65 23.98 +/- 1.15 0.001% * 0.0125% (0.04 0.02 0.02) = 0.000% HA VAL 24 - HD2 LYS+ 111 26.22 +/- 1.29 0.001% * 0.0168% (0.05 0.02 0.02) = 0.000% T HA LYS+ 38 - HD2 LYS+ 111 29.14 +/- 1.04 0.000% * 0.0260% (0.08 0.02 0.02) = 0.000% HA VAL 83 - HD2 LYS+ 111 23.36 +/- 1.23 0.002% * 0.0052% (0.01 0.02 0.02) = 0.000% T HA GLU- 100 - HD2 LYS+ 111 27.59 +/- 1.12 0.001% * 0.0058% (0.02 0.02 0.02) = 0.000% Distance limit 4.89 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 = 209.0: * O HB2 LYS+ 38 - QD LYS+ 38 2.76 +/- 0.42 92.763% * 98.3042% (1.00 4.63 209.01) = 99.998% kept QG GLN 17 - QD LYS+ 65 5.72 +/- 1.41 7.064% * 0.0193% (0.05 0.02 0.02) = 0.001% QG GLN 17 - HD2 LYS+ 74 9.80 +/- 1.08 0.064% * 0.0232% (0.05 0.02 0.02) = 0.000% HB VAL 70 - QD LYS+ 38 12.50 +/- 0.74 0.016% * 0.0840% (0.20 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 38 17.03 +/- 0.59 0.003% * 0.3082% (0.73 0.02 0.02) = 0.000% HB VAL 70 - QD LYS+ 65 10.43 +/- 1.05 0.050% * 0.0153% (0.04 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 38 15.74 +/- 0.86 0.005% * 0.1448% (0.34 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 74 14.64 +/- 1.61 0.008% * 0.0490% (0.12 0.02 0.02) = 0.000% QG GLN 17 - QD LYS+ 38 17.28 +/- 1.63 0.003% * 0.1058% (0.25 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 74 13.21 +/- 0.60 0.010% * 0.0184% (0.04 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 74 17.17 +/- 0.45 0.002% * 0.0676% (0.16 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 38 20.77 +/- 0.60 0.001% * 0.1448% (0.34 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 74 16.00 +/- 0.73 0.003% * 0.0317% (0.07 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 74 17.05 +/- 0.47 0.002% * 0.0317% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 38 - QD LYS+ 65 20.19 +/- 0.99 0.001% * 0.0775% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 74 21.95 +/- 0.33 0.000% * 0.0931% (0.22 0.02 0.02) = 0.000% HB2 GLN 90 - HD2 LYS+ 111 17.39 +/- 1.31 0.002% * 0.0168% (0.04 0.02 0.02) = 0.000% HG3 GLU- 29 - QD LYS+ 65 21.91 +/- 1.40 0.001% * 0.0563% (0.13 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 38 27.37 +/- 0.73 0.000% * 0.2233% (0.53 0.02 0.02) = 0.000% HB3 GLU- 29 - QD LYS+ 65 19.85 +/- 1.46 0.001% * 0.0264% (0.06 0.02 0.02) = 0.000% HB2 GLN 90 - QD LYS+ 65 24.16 +/- 1.27 0.000% * 0.0408% (0.10 0.02 0.02) = 0.000% HB2 GLU- 25 - QD LYS+ 65 23.38 +/- 1.39 0.000% * 0.0264% (0.06 0.02 0.02) = 0.000% HB VAL 70 - HD2 LYS+ 111 22.62 +/- 0.96 0.000% * 0.0063% (0.01 0.02 0.02) = 0.000% QG GLN 17 - HD2 LYS+ 111 23.82 +/- 1.24 0.000% * 0.0080% (0.02 0.02 0.02) = 0.000% HB2 LYS+ 38 - HD2 LYS+ 111 30.44 +/- 1.02 0.000% * 0.0319% (0.08 0.02 0.02) = 0.000% HG3 GLU- 29 - HD2 LYS+ 111 32.13 +/- 1.23 0.000% * 0.0232% (0.05 0.02 0.02) = 0.000% HB3 GLU- 29 - HD2 LYS+ 111 31.53 +/- 1.28 0.000% * 0.0109% (0.03 0.02 0.02) = 0.000% HB2 GLU- 25 - HD2 LYS+ 111 31.74 +/- 1.25 0.000% * 0.0109% (0.03 0.02 0.02) = 0.000% Distance limit 4.20 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 = 209.0: * O T HB3 LYS+ 38 - QD LYS+ 38 2.37 +/- 0.21 99.706% * 95.8167% (1.00 4.63 209.01) = 100.000% kept QB LYS+ 33 - QD LYS+ 38 9.39 +/- 0.89 0.033% * 0.1701% (0.41 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 65 8.98 +/- 0.84 0.060% * 0.0489% (0.12 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 74 10.66 +/- 0.51 0.014% * 0.0875% (0.21 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 38 13.64 +/- 0.56 0.003% * 0.3913% (0.95 0.02 0.02) = 0.000% HB ILE 56 - HD2 LYS+ 111 9.16 +/- 0.74 0.038% * 0.0300% (0.07 0.02 2.27) = 0.000% HB2 MET 92 - HD2 LYS+ 111 9.81 +/- 1.46 0.033% * 0.0260% (0.06 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 65 9.56 +/- 1.47 0.045% * 0.0168% (0.04 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 LYS+ 74 11.98 +/- 0.36 0.007% * 0.0858% (0.21 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 74 12.26 +/- 0.44 0.006% * 0.0587% (0.14 0.02 0.02) = 0.000% HB2 MET 92 - HD2 LYS+ 74 13.37 +/- 0.90 0.004% * 0.0758% (0.18 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 38 14.57 +/- 1.05 0.002% * 0.1032% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 38 16.70 +/- 0.62 0.001% * 0.2509% (0.61 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 LYS+ 74 13.18 +/- 0.88 0.004% * 0.0550% (0.13 0.02 0.02) = 0.000% T QB LYS+ 106 - HD2 LYS+ 111 11.27 +/- 0.97 0.012% * 0.0189% (0.05 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 38 14.91 +/- 1.29 0.002% * 0.0921% (0.22 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 38 15.76 +/- 0.61 0.001% * 0.1277% (0.31 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 74 13.99 +/- 0.76 0.003% * 0.0514% (0.12 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 65 15.05 +/- 0.72 0.002% * 0.0729% (0.18 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 74 14.86 +/- 1.39 0.002% * 0.0442% (0.11 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 65 16.52 +/- 1.35 0.001% * 0.0715% (0.17 0.02 0.02) = 0.000% T QB LYS+ 33 - HD2 LYS+ 74 14.87 +/- 0.38 0.002% * 0.0373% (0.09 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 74 14.78 +/- 0.86 0.002% * 0.0280% (0.07 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 74 14.50 +/- 0.46 0.002% * 0.0252% (0.06 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 65 15.71 +/- 1.33 0.002% * 0.0311% (0.08 0.02 0.02) = 0.000% HB3 PRO 58 - HD2 LYS+ 111 15.21 +/- 0.59 0.002% * 0.0201% (0.05 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 65 17.98 +/- 0.64 0.001% * 0.0458% (0.11 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QD LYS+ 65 20.07 +/- 1.11 0.000% * 0.0756% (0.18 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 38 24.18 +/- 0.65 0.000% * 0.2342% (0.57 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 38 26.82 +/- 0.35 0.000% * 0.3992% (0.97 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 65 16.89 +/- 0.61 0.001% * 0.0233% (0.06 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 LYS+ 111 14.75 +/- 0.89 0.002% * 0.0096% (0.02 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 38 25.58 +/- 0.55 0.000% * 0.2676% (0.65 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 65 16.98 +/- 0.76 0.001% * 0.0210% (0.05 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 74 21.92 +/- 0.33 0.000% * 0.0907% (0.22 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 LYS+ 111 16.75 +/- 1.23 0.001% * 0.0152% (0.04 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 65 21.10 +/- 0.88 0.000% * 0.0631% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 38 28.10 +/- 0.55 0.000% * 0.3455% (0.84 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 74 18.11 +/- 1.02 0.001% * 0.0226% (0.05 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 74 18.05 +/- 0.74 0.001% * 0.0202% (0.05 0.02 0.02) = 0.000% HG2 ARG+ 54 - HD2 LYS+ 111 15.87 +/- 1.17 0.001% * 0.0087% (0.02 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 38 27.17 +/- 0.90 0.000% * 0.2014% (0.49 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 65 22.57 +/- 0.85 0.000% * 0.0428% (0.10 0.02 0.02) = 0.000% QB LYS+ 81 - HD2 LYS+ 111 20.52 +/- 1.38 0.000% * 0.0176% (0.04 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 65 24.24 +/- 1.11 0.000% * 0.0368% (0.09 0.02 0.02) = 0.000% HB ILE 103 - HD2 LYS+ 111 19.01 +/- 1.07 0.000% * 0.0078% (0.02 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 65 22.45 +/- 0.81 0.000% * 0.0188% (0.05 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 LYS+ 111 26.51 +/- 1.34 0.000% * 0.0295% (0.07 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 38 33.11 +/- 0.34 0.000% * 0.1150% (0.28 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HD2 LYS+ 111 30.35 +/- 1.18 0.000% * 0.0311% (0.08 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 LYS+ 111 27.53 +/- 1.10 0.000% * 0.0128% (0.03 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 LYS+ 111 26.96 +/- 1.48 0.000% * 0.0069% (0.02 0.02 0.02) = 0.000% Distance limit 2.98 A violated in 0 structures by 0.00 A, kept. Peak 380 (1.32, 1.67, 29.90 ppm): 44 chemical-shift based assignments, quality = 0.978, support = 5.62, residual support = 204.5: * O T HG2 LYS+ 38 - QD LYS+ 38 2.37 +/- 0.13 72.594% * 91.3337% (1.00 5.75 209.01) = 97.819% kept O T HG2 LYS+ 111 - HD2 LYS+ 111 2.85 +/- 0.12 24.855% * 5.9416% (0.06 6.21 313.33) = 2.179% T HG2 LYS+ 99 - QD LYS+ 38 6.30 +/- 0.69 0.263% * 0.3114% (0.98 0.02 0.02) = 0.001% HB3 ASP- 44 - HD2 LYS+ 74 4.50 +/- 0.56 2.115% * 0.0238% (0.07 0.02 6.01) = 0.001% QG2 THR 77 - HD2 LYS+ 74 7.67 +/- 0.58 0.070% * 0.0312% (0.10 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.42 +/- 0.47 0.040% * 0.0260% (0.08 0.02 1.38) = 0.000% HB2 LEU 31 - QD LYS+ 38 12.20 +/- 0.48 0.004% * 0.2307% (0.73 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 74 9.29 +/- 0.41 0.021% * 0.0312% (0.10 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 74 10.90 +/- 1.66 0.010% * 0.0394% (0.12 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 13.24 +/- 0.67 0.002% * 0.0490% (0.15 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 74 14.01 +/- 0.87 0.002% * 0.0582% (0.18 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 11.79 +/- 0.70 0.005% * 0.0198% (0.06 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 15.55 +/- 1.42 0.001% * 0.0707% (0.22 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 19.17 +/- 0.90 0.000% * 0.2654% (0.84 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 13.03 +/- 1.07 0.003% * 0.0200% (0.06 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 18.49 +/- 0.43 0.000% * 0.1424% (0.45 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 74 15.82 +/- 0.60 0.001% * 0.0506% (0.16 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 12.97 +/- 1.14 0.003% * 0.0107% (0.03 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HD2 LYS+ 74 16.91 +/- 1.11 0.001% * 0.0558% (0.18 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 74 13.30 +/- 0.83 0.002% * 0.0107% (0.03 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.93 +/- 0.89 0.002% * 0.0129% (0.04 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 19.60 +/- 0.33 0.000% * 0.1084% (0.34 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 74 18.61 +/- 0.68 0.000% * 0.0683% (0.21 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.00 +/- 0.68 0.001% * 0.0260% (0.08 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.60 +/- 0.93 0.000% * 0.0569% (0.18 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 21.55 +/- 0.39 0.000% * 0.1424% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 22.50 +/- 0.75 0.000% * 0.1799% (0.57 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 15.18 +/- 0.81 0.001% * 0.0082% (0.03 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 20.66 +/- 0.77 0.000% * 0.0485% (0.15 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 27.19 +/- 0.78 0.000% * 0.2544% (0.80 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 21.48 +/- 1.04 0.000% * 0.0580% (0.18 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.56 +/- 1.30 0.000% * 0.0421% (0.13 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 20.99 +/- 0.67 0.000% * 0.0465% (0.15 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 16.63 +/- 1.03 0.001% * 0.0107% (0.03 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 74 22.49 +/- 0.41 0.000% * 0.0697% (0.22 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 20.53 +/- 1.64 0.000% * 0.0329% (0.10 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.49 +/- 0.98 0.000% * 0.0090% (0.03 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 74 20.27 +/- 0.68 0.000% * 0.0155% (0.05 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 25.32 +/- 0.91 0.000% * 0.0234% (0.07 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 23.22 +/- 1.31 0.000% * 0.0135% (0.04 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 20.30 +/- 0.91 0.000% * 0.0053% (0.02 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 19.39 +/- 1.37 0.000% * 0.0037% (0.01 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 27.81 +/- 1.35 0.000% * 0.0174% (0.05 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 31.65 +/- 1.15 0.000% * 0.0239% (0.08 0.02 0.02) = 0.000% Distance limit 2.63 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 = 0.964, support = 5.42, residual support = 207.7: * O T HG3 LYS+ 38 - QD LYS+ 38 2.37 +/- 0.10 65.363% * 90.2100% (1.00 5.41 209.01) = 96.161% kept O T HG2 LYS+ 74 - HD2 LYS+ 74 2.67 +/- 0.21 34.062% * 6.9089% (0.07 5.54 174.89) = 3.838% kept QG2 THR 39 - QD LYS+ 38 7.13 +/- 0.53 0.100% * 0.2989% (0.90 0.02 15.25) = 0.000% QB ALA 34 - QD LYS+ 38 7.13 +/- 0.26 0.092% * 0.2668% (0.80 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 38 6.69 +/- 0.62 0.158% * 0.1251% (0.38 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 74 6.88 +/- 0.41 0.113% * 0.0691% (0.21 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 111 9.06 +/- 0.69 0.028% * 0.0237% (0.07 0.02 2.27) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 9.68 +/- 0.62 0.016% * 0.0414% (0.12 0.02 7.40) = 0.000% HG LEU 71 - QD LYS+ 38 11.71 +/- 1.20 0.006% * 0.1029% (0.31 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 10.56 +/- 1.64 0.013% * 0.0345% (0.10 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 65 11.38 +/- 0.63 0.006% * 0.0576% (0.17 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 65 11.49 +/- 0.88 0.006% * 0.0546% (0.16 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 111 10.72 +/- 1.03 0.009% * 0.0225% (0.07 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 12.61 +/- 0.64 0.003% * 0.0655% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 74 12.43 +/- 0.32 0.003% * 0.0585% (0.18 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 74 12.00 +/- 0.69 0.004% * 0.0328% (0.10 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 13.39 +/- 0.43 0.002% * 0.0655% (0.20 0.02 0.02) = 0.000% QB ALA 34 - QD LYS+ 65 13.97 +/- 0.90 0.002% * 0.0487% (0.15 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 74 12.58 +/- 1.05 0.003% * 0.0226% (0.07 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 17.68 +/- 0.92 0.000% * 0.1887% (0.57 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 12.91 +/- 1.53 0.003% * 0.0208% (0.06 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 13.09 +/- 1.51 0.003% * 0.0188% (0.06 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 21.05 +/- 0.34 0.000% * 0.3152% (0.95 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 38 19.41 +/- 1.04 0.000% * 0.1494% (0.45 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 23.99 +/- 0.74 0.000% * 0.2989% (0.90 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 21.98 +/- 0.72 0.000% * 0.1137% (0.34 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 65 19.69 +/- 0.79 0.000% * 0.0546% (0.16 0.02 0.02) = 0.000% QG2 THR 23 - QD LYS+ 65 17.98 +/- 1.50 0.000% * 0.0273% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 18.52 +/- 1.10 0.000% * 0.0274% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 18.45 +/- 0.98 0.000% * 0.0228% (0.07 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 65 21.68 +/- 0.99 0.000% * 0.0609% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 22.99 +/- 0.47 0.000% * 0.0731% (0.22 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 19.17 +/- 1.30 0.000% * 0.0086% (0.03 0.02 0.02) = 0.000% QB ALA 34 - HD2 LYS+ 111 21.95 +/- 0.95 0.000% * 0.0201% (0.06 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 111 22.43 +/- 0.88 0.000% * 0.0225% (0.07 0.02 0.02) = 0.000% QG2 THR 23 - HD2 LYS+ 111 24.87 +/- 1.11 0.000% * 0.0112% (0.03 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 25.01 +/- 1.08 0.000% * 0.0094% (0.03 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 26.85 +/- 1.09 0.000% * 0.0142% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 111 31.84 +/- 1.03 0.000% * 0.0251% (0.08 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 26.56 +/- 1.12 0.000% * 0.0077% (0.02 0.02 0.02) = 0.000% Distance limit 2.72 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 = 33.4: * O T HB THR 39 - HA THR 39 3.04 +/- 0.02 93.359% * 95.5780% (1.00 3.00 33.37) = 99.955% kept HB3 SER 37 - HA THR 39 4.76 +/- 0.18 6.521% * 0.6149% (0.97 0.02 3.07) = 0.045% QB SER 13 - HA THR 39 15.41 +/- 2.72 0.010% * 0.6358% (1.00 0.02 0.02) = 0.000% HA GLN 30 - HA THR 39 11.28 +/- 0.52 0.037% * 0.1589% (0.25 0.02 0.02) = 0.000% T HB THR 39 - HA ILE 103 12.38 +/- 0.28 0.021% * 0.2105% (0.33 0.02 0.02) = 0.000% HB THR 118 - HA ILE 103 12.55 +/- 0.27 0.019% * 0.1362% (0.21 0.02 0.02) = 0.000% HA ILE 89 - HA ILE 103 13.65 +/- 0.31 0.012% * 0.2032% (0.32 0.02 0.02) = 0.000% HB3 SER 37 - HA ILE 103 14.35 +/- 0.52 0.009% * 0.2032% (0.32 0.02 0.02) = 0.000% HB THR 118 - HA THR 39 17.38 +/- 0.27 0.003% * 0.4122% (0.65 0.02 0.02) = 0.000% HA ILE 89 - HA THR 39 22.69 +/- 0.26 0.001% * 0.6149% (0.97 0.02 0.02) = 0.000% HB3 SER 82 - HA ILE 103 18.74 +/- 0.50 0.002% * 0.1758% (0.28 0.02 0.02) = 0.000% HA GLN 30 - HA ILE 103 15.38 +/- 0.47 0.006% * 0.0525% (0.08 0.02 0.02) = 0.000% HB3 SER 82 - HA THR 39 24.57 +/- 0.68 0.000% * 0.5322% (0.84 0.02 0.02) = 0.000% QB SER 13 - HA ILE 103 23.51 +/- 2.17 0.001% * 0.2100% (0.33 0.02 0.02) = 0.000% T HD3 PRO 52 - HA ILE 103 23.87 +/- 0.46 0.000% * 0.0650% (0.10 0.02 0.02) = 0.000% T HD3 PRO 52 - HA THR 39 29.37 +/- 0.77 0.000% * 0.1967% (0.31 0.02 0.02) = 0.000% Distance limit 3.32 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 = 33.4: * O T QG2 THR 39 - HA THR 39 2.20 +/- 0.08 97.121% * 94.3820% (0.87 3.00 33.37) = 99.988% kept QB ALA 34 - HA THR 39 4.78 +/- 0.23 0.988% * 0.6059% (0.84 0.02 7.97) = 0.007% HG3 LYS+ 99 - HA THR 39 4.96 +/- 0.92 1.582% * 0.2474% (0.34 0.02 0.02) = 0.004% HG3 LYS+ 38 - HA THR 39 6.71 +/- 0.19 0.126% * 0.7238% (1.00 0.02 15.25) = 0.001% HG LEU 71 - HA THR 39 7.58 +/- 1.25 0.102% * 0.2017% (0.28 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 103 8.66 +/- 0.24 0.027% * 0.2002% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ILE 103 8.14 +/- 0.28 0.039% * 0.0817% (0.11 0.02 0.02) = 0.000% T QG2 THR 39 - HA ILE 103 11.06 +/- 0.36 0.006% * 0.2079% (0.29 0.02 0.02) = 0.000% HG13 ILE 19 - HA THR 39 14.03 +/- 0.72 0.002% * 0.3816% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ILE 103 13.97 +/- 0.73 0.002% * 0.2391% (0.33 0.02 0.02) = 0.000% QG2 ILE 56 - HA ILE 103 14.77 +/- 0.38 0.001% * 0.2313% (0.32 0.02 0.02) = 0.000% QG2 ILE 56 - HA THR 39 18.37 +/- 0.39 0.000% * 0.7000% (0.97 0.02 0.02) = 0.000% T QB ALA 91 - HA ILE 103 15.92 +/- 0.99 0.001% * 0.2079% (0.29 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 103 14.03 +/- 0.46 0.002% * 0.0666% (0.09 0.02 0.02) = 0.000% T QG2 THR 23 - HA THR 39 18.99 +/- 0.97 0.000% * 0.3531% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA THR 39 18.74 +/- 0.85 0.000% * 0.2239% (0.31 0.02 0.02) = 0.000% T QB ALA 91 - HA THR 39 23.17 +/- 0.70 0.000% * 0.6292% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 103 16.95 +/- 0.54 0.000% * 0.0740% (0.10 0.02 0.02) = 0.000% T QG2 THR 23 - HA ILE 103 18.25 +/- 0.68 0.000% * 0.1167% (0.16 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 103 18.78 +/- 0.56 0.000% * 0.1261% (0.17 0.02 0.02) = 0.000% Distance limit 3.12 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 = 33.4: * O T HA THR 39 - HB THR 39 3.04 +/- 0.02 99.966% * 96.3467% (1.00 3.00 33.37) = 100.000% kept T HA ILE 103 - HB THR 39 12.38 +/- 0.28 0.022% * 0.4664% (0.73 0.02 0.02) = 0.000% HA ASP- 44 - HB THR 39 15.26 +/- 0.19 0.006% * 0.3379% (0.53 0.02 0.02) = 0.000% HA MET 11 - HB THR 39 18.58 +/- 2.48 0.003% * 0.3126% (0.49 0.02 0.02) = 0.000% HA ALA 57 - HB THR 39 19.94 +/- 0.39 0.001% * 0.4909% (0.76 0.02 0.02) = 0.000% HA GLU- 79 - HB THR 39 23.63 +/- 0.49 0.000% * 0.6366% (0.99 0.02 0.02) = 0.000% HA SER 85 - HB THR 39 23.44 +/- 0.29 0.000% * 0.3896% (0.61 0.02 0.02) = 0.000% HB THR 77 - HB THR 39 24.27 +/- 0.30 0.000% * 0.3896% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HB THR 39 30.15 +/- 0.33 0.000% * 0.6296% (0.98 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.863, support = 2.77, residual support = 30.0: * O T QG2 THR 39 - HB THR 39 2.15 +/- 0.01 83.749% * 50.8482% (0.87 2.79 33.37) = 86.816% kept T QB ALA 34 - HB THR 39 3.03 +/- 0.37 13.710% * 47.1452% (0.84 2.68 7.97) = 13.178% kept HG LEU 71 - HB THR 39 4.78 +/- 1.23 2.345% * 0.1169% (0.28 0.02 0.02) = 0.006% T HG3 LYS+ 99 - HB THR 39 6.76 +/- 1.11 0.153% * 0.1435% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB THR 39 7.83 +/- 0.38 0.038% * 0.4197% (1.00 0.02 15.25) = 0.000% HG13 ILE 19 - HB THR 39 11.42 +/- 0.67 0.004% * 0.2213% (0.53 0.02 0.02) = 0.000% QG2 ILE 56 - HB THR 39 17.64 +/- 0.38 0.000% * 0.4059% (0.97 0.02 0.02) = 0.000% T QG2 THR 23 - HB THR 39 16.66 +/- 1.00 0.000% * 0.2047% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB THR 39 16.75 +/- 0.83 0.000% * 0.1298% (0.31 0.02 0.02) = 0.000% T QB ALA 91 - HB THR 39 22.28 +/- 0.58 0.000% * 0.3648% (0.87 0.02 0.02) = 0.000% Distance limit 3.08 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 = 33.4: * O T HA THR 39 - QG2 THR 39 2.20 +/- 0.08 98.864% * 92.2518% (0.87 3.00 33.37) = 99.998% kept HB THR 77 - QB ALA 91 5.38 +/- 0.80 0.887% * 0.1761% (0.25 0.02 0.02) = 0.002% HA GLU- 79 - QG2 THR 23 7.02 +/- 0.80 0.127% * 0.3421% (0.48 0.02 0.02) = 0.000% HA SER 85 - QB ALA 91 7.56 +/- 0.64 0.068% * 0.1761% (0.25 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 91 9.86 +/- 0.90 0.015% * 0.2847% (0.40 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 39 11.06 +/- 0.36 0.006% * 0.4466% (0.63 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 91 11.37 +/- 0.83 0.006% * 0.2879% (0.41 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 91 10.40 +/- 0.62 0.010% * 0.1528% (0.22 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 39 12.94 +/- 0.36 0.003% * 0.3236% (0.46 0.02 0.02) = 0.000% HA ALA 57 - QB ALA 91 12.72 +/- 0.60 0.003% * 0.2219% (0.31 0.02 0.02) = 0.000% T HB THR 77 - QG2 THR 23 12.62 +/- 0.60 0.003% * 0.2093% (0.30 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 39 15.11 +/- 2.24 0.002% * 0.2994% (0.42 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 23 13.68 +/- 0.61 0.002% * 0.2093% (0.30 0.02 0.02) = 0.000% HA ASP- 44 - QG2 THR 23 13.84 +/- 0.58 0.002% * 0.1816% (0.26 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 39 16.19 +/- 0.44 0.001% * 0.4700% (0.66 0.02 0.02) = 0.000% T HA ILE 103 - QB ALA 91 15.92 +/- 0.99 0.001% * 0.2109% (0.30 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 23 17.31 +/- 0.62 0.000% * 0.2637% (0.37 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 39 20.77 +/- 0.63 0.000% * 0.6096% (0.86 0.02 0.02) = 0.000% T HA THR 39 - QG2 THR 23 18.99 +/- 0.97 0.000% * 0.3451% (0.49 0.02 0.02) = 0.000% T HA ILE 103 - QG2 THR 23 18.25 +/- 0.68 0.000% * 0.2506% (0.35 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 23 19.75 +/- 0.77 0.000% * 0.3383% (0.48 0.02 0.02) = 0.000% HA SER 85 - QG2 THR 39 20.72 +/- 0.38 0.000% * 0.3730% (0.53 0.02 0.02) = 0.000% HB THR 77 - QG2 THR 39 20.95 +/- 0.40 0.000% * 0.3730% (0.53 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 23 20.37 +/- 2.67 0.000% * 0.1680% (0.24 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 39 25.13 +/- 0.45 0.000% * 0.6028% (0.85 0.02 0.02) = 0.000% T HA THR 39 - QB ALA 91 23.17 +/- 0.70 0.000% * 0.2904% (0.41 0.02 0.02) = 0.000% HA MET 11 - QB ALA 91 32.21 +/- 1.79 0.000% * 0.1414% (0.20 0.02 0.02) = 0.000% Distance limit 3.42 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 = 2.79, residual support = 33.4: * O T HB THR 39 - QG2 THR 39 2.15 +/- 0.01 96.389% * 92.6015% (0.87 2.79 33.37) = 99.979% kept HB3 SER 37 - QG2 THR 39 4.03 +/- 0.18 2.327% * 0.6412% (0.84 0.02 3.07) = 0.017% HA ILE 89 - QB ALA 91 4.86 +/- 0.75 1.136% * 0.3028% (0.40 0.02 7.83) = 0.004% HB3 SER 82 - QG2 THR 23 8.20 +/- 0.91 0.041% * 0.3114% (0.41 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 39 10.93 +/- 2.19 0.012% * 0.6629% (0.87 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 91 8.01 +/- 0.83 0.049% * 0.0968% (0.13 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 39 8.57 +/- 0.57 0.026% * 0.1657% (0.22 0.02 0.02) = 0.000% HA GLN 30 - QG2 THR 23 10.37 +/- 1.09 0.011% * 0.0930% (0.12 0.02 0.02) = 0.000% HB3 SER 82 - QB ALA 91 12.83 +/- 0.61 0.002% * 0.2621% (0.34 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 39 14.34 +/- 0.33 0.001% * 0.4298% (0.56 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 23 15.07 +/- 0.52 0.001% * 0.3598% (0.47 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 23 16.01 +/- 1.69 0.001% * 0.3720% (0.49 0.02 0.02) = 0.000% HB THR 118 - QB ALA 91 14.55 +/- 1.11 0.001% * 0.2030% (0.26 0.02 0.02) = 0.000% T HB THR 39 - QG2 THR 23 16.66 +/- 1.00 0.000% * 0.3728% (0.49 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 23 16.95 +/- 1.12 0.000% * 0.3598% (0.47 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 39 18.83 +/- 0.34 0.000% * 0.6412% (0.84 0.02 0.02) = 0.000% HB3 SER 82 - QG2 THR 39 20.28 +/- 0.62 0.000% * 0.5550% (0.72 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 23 18.46 +/- 0.90 0.000% * 0.1151% (0.15 0.02 0.02) = 0.000% T HB THR 39 - QB ALA 91 22.28 +/- 0.58 0.000% * 0.3138% (0.41 0.02 0.02) = 0.000% HB THR 118 - QG2 THR 23 22.15 +/- 0.66 0.000% * 0.2412% (0.31 0.02 0.02) = 0.000% HB3 SER 37 - QB ALA 91 24.19 +/- 0.67 0.000% * 0.3028% (0.40 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 THR 39 23.48 +/- 0.81 0.000% * 0.2051% (0.27 0.02 0.02) = 0.000% QB SER 13 - QB ALA 91 25.31 +/- 0.89 0.000% * 0.3131% (0.41 0.02 0.02) = 0.000% HA GLN 30 - QB ALA 91 20.83 +/- 0.54 0.000% * 0.0782% (0.10 0.02 0.02) = 0.000% Distance limit 3.41 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 = 5.36, residual support = 106.8: * O T HB2 LEU 40 - HA LEU 40 2.68 +/- 0.27 97.654% * 97.4284% (1.00 5.36 106.85) = 99.997% kept HB3 GLU- 14 - HA GLU- 15 5.35 +/- 0.46 2.026% * 0.1431% (0.39 0.02 1.53) = 0.003% HB VAL 18 - HA GLU- 15 8.83 +/- 0.22 0.092% * 0.1003% (0.28 0.02 0.02) = 0.000% T HB2 LEU 40 - HA ASN 35 9.73 +/- 0.34 0.046% * 0.1363% (0.37 0.02 0.02) = 0.000% HB3 MET 96 - HA LEU 40 11.57 +/- 0.31 0.017% * 0.2910% (0.80 0.02 0.02) = 0.000% T HB2 LEU 67 - HA LEU 40 9.44 +/- 0.95 0.070% * 0.0561% (0.15 0.02 0.02) = 0.000% T HB2 LEU 40 - HA GLU- 15 13.02 +/- 1.40 0.012% * 0.2939% (0.81 0.02 0.02) = 0.000% T HB2 LEU 67 - HA GLU- 15 9.86 +/- 1.11 0.056% * 0.0454% (0.12 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 40 14.29 +/- 1.60 0.007% * 0.1240% (0.34 0.02 0.02) = 0.000% HG3 MET 11 - HA GLU- 15 13.69 +/- 1.09 0.008% * 0.0907% (0.25 0.02 0.02) = 0.000% HB3 MET 96 - HA ASN 35 15.44 +/- 0.50 0.003% * 0.1091% (0.30 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 15 18.52 +/- 0.88 0.001% * 0.2354% (0.65 0.02 0.02) = 0.000% HB3 GLU- 14 - HA LEU 40 17.87 +/- 1.47 0.001% * 0.1769% (0.49 0.02 0.02) = 0.000% HB3 GLU- 14 - HA ASN 35 18.55 +/- 1.69 0.001% * 0.0663% (0.18 0.02 0.02) = 0.000% T HB2 LEU 67 - HA ASN 35 15.80 +/- 0.59 0.003% * 0.0210% (0.06 0.02 0.02) = 0.000% HB VAL 18 - HA ASN 35 18.66 +/- 1.44 0.001% * 0.0465% (0.13 0.02 0.02) = 0.000% HG3 MET 11 - HA LEU 40 24.61 +/- 1.98 0.000% * 0.1122% (0.31 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 15 26.06 +/- 0.67 0.000% * 0.1783% (0.49 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 40 27.40 +/- 0.27 0.000% * 0.2205% (0.61 0.02 0.02) = 0.000% HG3 MET 11 - HA ASN 35 24.06 +/- 2.57 0.000% * 0.0421% (0.12 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA ASN 35 32.89 +/- 0.48 0.000% * 0.0827% (0.23 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.898, support = 5.36, residual support = 106.8: * O T HB3 LEU 40 - HA LEU 40 2.72 +/- 0.34 65.565% * 70.8298% (1.00 5.36 106.85) = 83.726% kept O T HG LEU 40 - HA LEU 40 3.09 +/- 0.14 34.083% * 26.4838% (0.38 5.34 106.85) = 16.274% kept HG LEU 67 - HA GLU- 15 11.02 +/- 2.47 0.125% * 0.1040% (0.39 0.02 0.02) = 0.000% HG LEU 67 - HA LEU 40 9.67 +/- 1.42 0.055% * 0.1286% (0.49 0.02 0.02) = 0.000% T HB3 LEU 40 - HA ASN 35 9.79 +/- 0.39 0.030% * 0.0991% (0.37 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 15 12.81 +/- 1.66 0.011% * 0.2137% (0.81 0.02 0.02) = 0.000% QG2 THR 26 - HA GLU- 15 10.40 +/- 0.51 0.024% * 0.0594% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 15 11.54 +/- 0.64 0.012% * 0.1124% (0.43 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 15 10.30 +/- 1.07 0.027% * 0.0476% (0.18 0.02 0.02) = 0.000% T HG LEU 40 - HA ASN 35 10.28 +/- 0.28 0.024% * 0.0372% (0.14 0.02 0.02) = 0.000% QB ALA 120 - HA LEU 40 14.16 +/- 0.47 0.004% * 0.2439% (0.92 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LEU 40 12.23 +/- 1.32 0.011% * 0.0463% (0.18 0.02 0.02) = 0.000% HG LEU 40 - HA GLU- 15 13.46 +/- 1.66 0.006% * 0.0802% (0.30 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 40 13.50 +/- 0.44 0.005% * 0.0735% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 40 15.31 +/- 0.44 0.002% * 0.1390% (0.53 0.02 0.02) = 0.000% T HG LEU 115 - HA LEU 40 17.91 +/- 1.15 0.001% * 0.2439% (0.92 0.02 0.02) = 0.000% QG2 THR 26 - HA ASN 35 12.66 +/- 0.25 0.007% * 0.0275% (0.10 0.02 0.02) = 0.000% T HB3 LEU 115 - HA LEU 40 16.68 +/- 0.64 0.001% * 0.0992% (0.38 0.02 0.02) = 0.000% QB ALA 120 - HA GLU- 15 19.47 +/- 0.54 0.001% * 0.1973% (0.75 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 40 16.10 +/- 0.72 0.002% * 0.0588% (0.22 0.02 0.02) = 0.000% HG LEU 67 - HA ASN 35 16.13 +/- 1.15 0.002% * 0.0482% (0.18 0.02 0.02) = 0.000% HG LEU 115 - HA GLU- 15 21.65 +/- 1.24 0.000% * 0.1973% (0.75 0.02 0.02) = 0.000% QB ALA 120 - HA ASN 35 20.28 +/- 0.52 0.000% * 0.0915% (0.35 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ASN 35 18.70 +/- 0.52 0.001% * 0.0521% (0.20 0.02 0.02) = 0.000% T HB3 LEU 115 - HA GLU- 15 20.97 +/- 0.88 0.000% * 0.0802% (0.30 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ASN 35 19.02 +/- 1.38 0.001% * 0.0174% (0.07 0.02 0.02) = 0.000% T HG LEU 115 - HA ASN 35 24.77 +/- 1.24 0.000% * 0.0915% (0.35 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 15 21.97 +/- 1.18 0.000% * 0.0374% (0.14 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ASN 35 23.30 +/- 0.77 0.000% * 0.0372% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ASN 35 21.70 +/- 0.98 0.000% * 0.0221% (0.08 0.02 0.02) = 0.000% Distance limit 3.27 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 = 5.36, residual support = 106.8: * O T HA LEU 40 - HB2 LEU 40 2.68 +/- 0.27 97.415% * 97.7293% (1.00 5.36 106.85) = 99.998% kept HA LYS+ 99 - HB2 LEU 40 5.35 +/- 0.57 1.917% * 0.0909% (0.25 0.02 14.35) = 0.002% T HA ASN 35 - HB2 LEU 40 9.73 +/- 0.34 0.046% * 0.1368% (0.38 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 40 10.48 +/- 0.14 0.032% * 0.1368% (0.38 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 LEU 40 13.02 +/- 1.40 0.012% * 0.3449% (0.95 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 67 7.24 +/- 0.72 0.313% * 0.0126% (0.03 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 40 11.93 +/- 1.12 0.017% * 0.1918% (0.53 0.02 0.02) = 0.000% T HA LEU 40 - HB2 LEU 67 9.44 +/- 0.95 0.070% * 0.0336% (0.09 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 LEU 67 9.86 +/- 1.11 0.056% * 0.0318% (0.09 0.02 0.02) = 0.000% HA GLN 17 - HB2 LEU 40 13.09 +/- 1.06 0.011% * 0.1368% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HB2 LEU 67 9.89 +/- 0.85 0.059% * 0.0177% (0.05 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 67 11.55 +/- 0.56 0.018% * 0.0324% (0.09 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 40 17.49 +/- 0.63 0.002% * 0.3519% (0.97 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 40 18.53 +/- 1.91 0.001% * 0.3449% (0.95 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 LEU 67 12.17 +/- 0.98 0.015% * 0.0084% (0.02 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 40 19.47 +/- 0.43 0.001% * 0.1499% (0.41 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 40 19.94 +/- 0.41 0.001% * 0.1635% (0.45 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 67 15.81 +/- 1.56 0.003% * 0.0318% (0.09 0.02 0.02) = 0.000% HA SER 37 - HB2 LEU 67 14.99 +/- 0.47 0.004% * 0.0126% (0.03 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 67 15.31 +/- 0.80 0.003% * 0.0138% (0.04 0.02 0.02) = 0.000% T HA ASN 35 - HB2 LEU 67 15.80 +/- 0.59 0.003% * 0.0126% (0.03 0.02 0.02) = 0.000% HA THR 46 - HB2 LEU 67 17.44 +/- 0.68 0.001% * 0.0151% (0.04 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.965, support = 4.02, residual support = 106.4: * O T HB3 LEU 40 - HB2 LEU 40 1.75 +/- 0.00 83.315% * 65.5290% (1.00 4.00 106.85) = 94.623% kept O HG LEU 40 - HB2 LEU 40 2.60 +/- 0.30 9.714% * 29.2545% (0.38 4.76 106.85) = 4.925% kept O HG LEU 67 - HB2 LEU 67 2.71 +/- 0.22 6.866% * 3.7904% (0.04 5.16 61.31) = 0.451% HG LEU 67 - HB2 LEU 40 7.51 +/- 1.59 0.035% * 0.1595% (0.49 0.02 0.02) = 0.000% T HB3 LEU 40 - HB2 LEU 67 7.25 +/- 1.25 0.029% * 0.0302% (0.09 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 67 7.64 +/- 1.53 0.020% * 0.0113% (0.03 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 40 12.65 +/- 0.41 0.001% * 0.3025% (0.92 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 40 11.11 +/- 1.41 0.002% * 0.0574% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 67 7.55 +/- 0.46 0.014% * 0.0067% (0.02 0.02 0.02) = 0.000% HG LEU 115 - HB2 LEU 40 16.81 +/- 1.23 0.000% * 0.3025% (0.92 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 11.42 +/- 1.01 0.001% * 0.0279% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 40 15.42 +/- 0.78 0.000% * 0.1724% (0.53 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 40 14.59 +/- 0.62 0.000% * 0.0911% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 40 14.50 +/- 0.95 0.000% * 0.0729% (0.22 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 40 15.82 +/- 0.54 0.000% * 0.1230% (0.38 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 13.82 +/- 1.44 0.000% * 0.0279% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 67 12.37 +/- 0.72 0.001% * 0.0159% (0.05 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 67 13.41 +/- 1.28 0.000% * 0.0113% (0.03 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 67 12.88 +/- 2.04 0.001% * 0.0053% (0.02 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 67 14.69 +/- 0.64 0.000% * 0.0084% (0.03 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 = 5.36, residual support = 106.8: * O T HA LEU 40 - HB3 LEU 40 2.72 +/- 0.34 96.727% * 97.6701% (1.00 5.36 106.85) = 99.998% kept HA LYS+ 99 - HB3 LEU 40 5.36 +/- 0.84 2.015% * 0.0909% (0.25 0.02 14.35) = 0.002% HA ILE 56 - HB3 LEU 115 6.14 +/- 0.25 0.999% * 0.0176% (0.05 0.02 0.02) = 0.000% T HA ASN 35 - HB3 LEU 40 9.79 +/- 0.39 0.051% * 0.1368% (0.38 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 40 12.81 +/- 1.66 0.019% * 0.3447% (0.95 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 40 10.73 +/- 0.13 0.032% * 0.1368% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 40 12.06 +/- 1.12 0.020% * 0.1917% (0.53 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 115 9.39 +/- 0.53 0.079% * 0.0413% (0.11 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 40 12.77 +/- 1.15 0.016% * 0.1368% (0.38 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 40 17.11 +/- 0.86 0.002% * 0.3516% (0.97 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 40 18.43 +/- 2.12 0.002% * 0.3447% (0.95 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 115 11.92 +/- 0.61 0.018% * 0.0192% (0.05 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 40 19.05 +/- 0.68 0.001% * 0.1498% (0.41 0.02 0.02) = 0.000% HA THR 46 - HB3 LEU 40 19.41 +/- 0.66 0.001% * 0.1634% (0.45 0.02 0.02) = 0.000% HA LEU 123 - HB3 LEU 115 13.85 +/- 0.64 0.007% * 0.0225% (0.06 0.02 0.02) = 0.000% T HA LEU 40 - HB3 LEU 115 16.68 +/- 0.64 0.002% * 0.0428% (0.12 0.02 0.02) = 0.000% HA GLN 17 - HB3 LEU 115 16.47 +/- 0.89 0.003% * 0.0160% (0.04 0.02 0.02) = 0.000% T HA GLU- 15 - HB3 LEU 115 20.97 +/- 0.88 0.001% * 0.0404% (0.11 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 LEU 115 18.00 +/- 0.65 0.001% * 0.0107% (0.03 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 115 27.21 +/- 1.28 0.000% * 0.0404% (0.11 0.02 0.02) = 0.000% T HA ASN 35 - HB3 LEU 115 23.30 +/- 0.77 0.000% * 0.0160% (0.04 0.02 0.02) = 0.000% HA SER 37 - HB3 LEU 115 25.65 +/- 0.61 0.000% * 0.0160% (0.04 0.02 0.02) = 0.000% Distance limit 3.59 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 = 4.0, residual support = 106.8: * O T HB2 LEU 40 - HB3 LEU 40 1.75 +/- 0.00 99.961% * 98.4582% (1.00 4.00 106.85) = 100.000% kept T HB2 LEU 67 - HB3 LEU 40 7.25 +/- 1.25 0.034% * 0.0760% (0.15 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 40 12.14 +/- 0.40 0.001% * 0.3942% (0.80 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 13.23 +/- 1.65 0.001% * 0.1679% (0.34 0.02 0.02) = 0.000% HB3 MET 96 - HB3 LEU 115 11.09 +/- 0.75 0.002% * 0.0462% (0.09 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 40 17.46 +/- 1.78 0.000% * 0.2396% (0.49 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 13.38 +/- 0.27 0.001% * 0.0350% (0.07 0.02 0.02) = 0.000% T HB2 LEU 40 - HB3 LEU 115 15.82 +/- 0.54 0.000% * 0.0578% (0.12 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 14.25 +/- 1.27 0.000% * 0.0197% (0.04 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 13.41 +/- 1.28 0.001% * 0.0089% (0.02 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 26.32 +/- 0.71 0.000% * 0.2986% (0.61 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 40 24.18 +/- 1.93 0.000% * 0.1519% (0.31 0.02 0.02) = 0.000% HB3 GLU- 14 - HB3 LEU 115 25.14 +/- 1.63 0.000% * 0.0281% (0.06 0.02 0.02) = 0.000% HG3 MET 11 - HB3 LEU 115 33.64 +/- 2.00 0.000% * 0.0178% (0.04 0.02 0.02) = 0.000% Distance limit 2.42 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 = 4.0, residual support = 68.9: * O T HB VAL 41 - HA VAL 41 2.76 +/- 0.35 99.583% * 95.5774% (0.69 4.00 68.91) = 99.999% kept QB LYS+ 33 - HA VAL 41 7.88 +/- 0.38 0.219% * 0.2147% (0.31 0.02 0.02) = 0.000% HG12 ILE 103 - HA VAL 41 9.68 +/- 0.35 0.062% * 0.5811% (0.84 0.02 0.02) = 0.000% HB3 ASP- 105 - HA VAL 41 10.16 +/- 0.35 0.051% * 0.2860% (0.41 0.02 0.02) = 0.000% HB ILE 103 - HA VAL 41 11.60 +/- 0.15 0.023% * 0.3386% (0.49 0.02 0.02) = 0.000% QB LYS+ 66 - HA VAL 41 12.03 +/- 0.42 0.017% * 0.3386% (0.49 0.02 0.02) = 0.000% HG3 PRO 68 - HA VAL 41 12.96 +/- 1.02 0.013% * 0.3660% (0.53 0.02 0.02) = 0.000% QB LYS+ 106 - HA VAL 41 11.30 +/- 0.35 0.026% * 0.1218% (0.18 0.02 0.02) = 0.000% HG LEU 123 - HA VAL 41 17.14 +/- 0.88 0.002% * 0.6896% (0.99 0.02 0.02) = 0.000% HB3 PRO 52 - HA VAL 41 22.71 +/- 0.30 0.000% * 0.6896% (0.99 0.02 0.02) = 0.000% HG2 PRO 93 - HA VAL 41 18.26 +/- 0.35 0.001% * 0.1735% (0.25 0.02 0.02) = 0.000% QB LYS+ 81 - HA VAL 41 18.36 +/- 0.33 0.001% * 0.1377% (0.20 0.02 0.02) = 0.000% HB3 GLN 90 - HA VAL 41 20.09 +/- 0.73 0.001% * 0.1735% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA VAL 41 25.06 +/- 0.33 0.000% * 0.3119% (0.45 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.04 A, kept. Peak 403 (0.76, 4.88, 60.22 ppm): 9 chemical-shift based assignments, quality = 0.999, support = 3.83, residual support = 68.9: * O T QG1 VAL 41 - HA VAL 41 2.75 +/- 0.23 85.660% * 97.8851% (1.00 3.83 68.91) = 99.948% kept QD2 LEU 73 - HA VAL 41 4.35 +/- 0.59 9.402% * 0.2290% (0.45 0.02 0.02) = 0.026% QG1 VAL 43 - HA VAL 41 4.56 +/- 0.16 4.162% * 0.4831% (0.95 0.02 1.83) = 0.024% HG LEU 31 - HA VAL 41 7.70 +/- 1.14 0.339% * 0.3098% (0.61 0.02 0.02) = 0.001% T QG2 VAL 18 - HA VAL 41 9.09 +/- 0.51 0.078% * 0.3903% (0.76 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 41 8.31 +/- 0.94 0.183% * 0.1576% (0.31 0.02 0.02) = 0.000% T QD2 LEU 104 - HA VAL 41 7.96 +/- 0.59 0.168% * 0.1011% (0.20 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 41 13.63 +/- 0.44 0.006% * 0.3304% (0.65 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 41 15.33 +/- 0.20 0.003% * 0.1137% (0.22 0.02 0.02) = 0.000% Distance limit 3.85 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 = 3.89, residual support = 68.9: * O T QG2 VAL 41 - HA VAL 41 2.35 +/- 0.25 97.419% * 98.7332% (1.00 3.89 68.91) = 99.987% kept QD2 LEU 98 - HA VAL 41 4.48 +/- 0.66 2.532% * 0.4796% (0.95 0.02 29.91) = 0.013% QD2 LEU 63 - HA VAL 41 8.99 +/- 1.03 0.038% * 0.3075% (0.61 0.02 0.02) = 0.000% QD1 LEU 80 - HA VAL 41 11.84 +/- 1.60 0.010% * 0.4796% (0.95 0.02 0.02) = 0.000% Distance limit 3.21 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 = 4.0, residual support = 68.9: * O T HA VAL 41 - HB VAL 41 2.76 +/- 0.35 99.977% * 99.3013% (0.69 4.00 68.91) = 100.000% kept HA HIS 122 - HB VAL 41 13.53 +/- 0.92 0.011% * 0.3976% (0.55 0.02 0.02) = 0.000% HA PHE 45 - HB VAL 41 12.87 +/- 0.27 0.012% * 0.3011% (0.42 0.02 0.02) = 0.000% Distance limit 4.04 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 = 3.56, residual support = 68.9: * O T QG1 VAL 41 - HB VAL 41 2.13 +/- 0.02 96.510% * 97.7269% (0.69 3.56 68.91) = 99.985% kept QG1 VAL 43 - HB VAL 41 4.18 +/- 0.45 2.068% * 0.5192% (0.65 0.02 1.83) = 0.011% QD2 LEU 73 - HB VAL 41 5.62 +/- 1.23 0.880% * 0.2461% (0.31 0.02 0.02) = 0.002% HG LEU 31 - HB VAL 41 6.45 +/- 1.20 0.371% * 0.3329% (0.42 0.02 0.02) = 0.001% T QD2 LEU 104 - HB VAL 41 7.04 +/- 1.20 0.145% * 0.1086% (0.14 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 41 9.78 +/- 1.40 0.018% * 0.1694% (0.21 0.02 0.02) = 0.000% T QG2 VAL 18 - HB VAL 41 10.76 +/- 0.66 0.006% * 0.4195% (0.52 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 41 14.14 +/- 0.47 0.001% * 0.3551% (0.44 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 41 16.01 +/- 0.54 0.001% * 0.1222% (0.15 0.02 0.02) = 0.000% Distance limit 2.92 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 = 0.676, support = 3.68, residual support = 57.6: * O T QG2 VAL 41 - HB VAL 41 2.11 +/- 0.01 63.893% * 57.6988% (0.69 3.94 68.91) = 70.934% kept QD2 LEU 98 - HB VAL 41 2.98 +/- 1.45 36.098% * 41.8469% (0.65 3.02 29.91) = 29.066% kept QD1 LEU 80 - HB VAL 41 11.42 +/- 1.60 0.004% * 0.2768% (0.65 0.02 0.02) = 0.000% QD2 LEU 63 - HB VAL 41 10.36 +/- 1.17 0.006% * 0.1775% (0.42 0.02 0.02) = 0.000% Distance limit 3.16 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 = 3.89, residual support = 68.9: * O T HA VAL 41 - QG2 VAL 41 2.35 +/- 0.25 99.965% * 99.2825% (1.00 3.89 68.91) = 100.000% kept HA PHE 45 - QG2 VAL 41 9.72 +/- 0.38 0.028% * 0.3093% (0.61 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 41 12.32 +/- 0.65 0.007% * 0.4083% (0.80 0.02 0.02) = 0.000% Distance limit 3.12 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 = 3.94, residual support = 68.9: * O T HB VAL 41 - QG2 VAL 41 2.11 +/- 0.01 99.680% * 95.5170% (0.69 3.94 68.91) = 99.999% kept HG12 ILE 103 - QG2 VAL 41 6.92 +/- 0.55 0.096% * 0.5890% (0.84 0.02 0.02) = 0.001% QB LYS+ 33 - QG2 VAL 41 6.19 +/- 0.29 0.163% * 0.2177% (0.31 0.02 0.02) = 0.000% HB ILE 103 - QG2 VAL 41 8.86 +/- 0.31 0.019% * 0.3433% (0.49 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 VAL 41 9.23 +/- 0.31 0.015% * 0.2899% (0.41 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 VAL 41 9.00 +/- 0.53 0.018% * 0.1235% (0.18 0.02 0.02) = 0.000% QB LYS+ 66 - QG2 VAL 41 11.92 +/- 0.32 0.003% * 0.3433% (0.49 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 VAL 41 13.10 +/- 0.80 0.002% * 0.3710% (0.53 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 41 16.29 +/- 0.69 0.000% * 0.6990% (0.99 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 VAL 41 13.59 +/- 0.40 0.001% * 0.1396% (0.20 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 41 18.71 +/- 0.39 0.000% * 0.6990% (0.99 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 VAL 41 15.22 +/- 0.85 0.001% * 0.1758% (0.25 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 41 15.14 +/- 0.41 0.001% * 0.1758% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 VAL 41 21.11 +/- 0.45 0.000% * 0.3162% (0.45 0.02 0.02) = 0.000% Distance limit 2.80 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 = 0.994, support = 3.4, residual support = 61.5: * O T QG1 VAL 41 - QG2 VAL 41 2.06 +/- 0.05 68.501% * 65.1944% (1.00 3.58 68.91) = 88.933% kept QG1 VAL 43 - QG2 VAL 41 2.68 +/- 0.32 16.438% * 33.6434% (0.95 1.96 1.83) = 11.013% kept QD2 LEU 73 - QG2 VAL 41 3.49 +/- 0.87 10.417% * 0.1631% (0.45 0.02 0.02) = 0.034% HG LEU 31 - QG2 VAL 41 4.09 +/- 0.93 4.536% * 0.2206% (0.61 0.02 0.02) = 0.020% QD1 ILE 19 - QG2 VAL 41 7.23 +/- 0.54 0.040% * 0.1123% (0.31 0.02 0.02) = 0.000% T QG2 VAL 18 - QG2 VAL 41 8.35 +/- 0.41 0.016% * 0.2780% (0.76 0.02 0.02) = 0.000% T QD2 LEU 104 - QG2 VAL 41 7.05 +/- 0.47 0.048% * 0.0720% (0.20 0.02 0.02) = 0.000% QG2 THR 46 - QG2 VAL 41 10.86 +/- 0.46 0.003% * 0.2353% (0.65 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 41 13.28 +/- 0.30 0.001% * 0.0810% (0.22 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 = 4.19, residual support = 88.0: * O T HB VAL 42 - HA VAL 42 2.98 +/- 0.12 96.170% * 95.0034% (0.87 4.20 87.99) = 99.986% kept QB LEU 98 - HA VAL 42 5.44 +/- 0.23 2.707% * 0.3990% (0.76 0.02 0.61) = 0.012% HB3 LEU 73 - HA VAL 42 8.37 +/- 0.25 0.204% * 0.4181% (0.80 0.02 2.82) = 0.001% HG3 LYS+ 106 - HA VAL 42 8.52 +/- 0.88 0.239% * 0.2956% (0.57 0.02 0.02) = 0.001% T HB2 LYS+ 112 - HA PHE 55 7.26 +/- 0.55 0.545% * 0.0844% (0.16 0.02 0.24) = 0.001% HB3 LYS+ 74 - HA VAL 42 11.07 +/- 0.24 0.038% * 0.2541% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA VAL 42 12.75 +/- 0.50 0.017% * 0.4820% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA VAL 42 11.51 +/- 0.71 0.031% * 0.2341% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA VAL 42 13.14 +/- 0.85 0.015% * 0.3990% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA VAL 42 14.28 +/- 0.68 0.008% * 0.4529% (0.87 0.02 0.02) = 0.000% HB2 LEU 80 - HA VAL 42 13.94 +/- 1.27 0.011% * 0.1611% (0.31 0.02 0.02) = 0.000% QB ALA 12 - HA VAL 42 18.75 +/- 1.43 0.002% * 0.5039% (0.97 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HA VAL 42 18.10 +/- 0.36 0.002% * 0.3586% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA PHE 55 16.61 +/- 1.17 0.004% * 0.1066% (0.20 0.02 0.02) = 0.000% T HB VAL 42 - HA PHE 55 18.51 +/- 0.36 0.002% * 0.1066% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA PHE 55 17.44 +/- 0.41 0.002% * 0.0598% (0.11 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 55 21.22 +/- 0.33 0.001% * 0.0984% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 55 20.45 +/- 0.67 0.001% * 0.0696% (0.13 0.02 0.02) = 0.000% QB LEU 98 - HA PHE 55 21.89 +/- 0.22 0.001% * 0.0939% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA PHE 55 20.53 +/- 1.25 0.001% * 0.0551% (0.11 0.02 0.02) = 0.000% QB ALA 12 - HA PHE 55 27.47 +/- 1.42 0.000% * 0.1186% (0.23 0.02 0.02) = 0.000% HB2 LEU 80 - HA PHE 55 22.87 +/- 1.56 0.001% * 0.0379% (0.07 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA PHE 55 29.92 +/- 0.55 0.000% * 0.1134% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 55 30.13 +/- 1.06 0.000% * 0.0939% (0.18 0.02 0.02) = 0.000% Distance limit 3.19 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 = 88.0: * O T QG1 VAL 42 - HA VAL 42 2.40 +/- 0.13 99.199% * 98.6947% (0.97 4.00 87.99) = 99.999% kept HG2 LYS+ 112 - HA PHE 55 6.07 +/- 1.02 0.659% * 0.0827% (0.16 0.02 0.24) = 0.001% T QB ALA 64 - HA VAL 42 7.45 +/- 0.40 0.120% * 0.1012% (0.20 0.02 0.02) = 0.000% T QB ALA 47 - HA PHE 55 10.70 +/- 0.43 0.014% * 0.1201% (0.23 0.02 0.02) = 0.000% T QB ALA 47 - HA VAL 42 14.60 +/- 0.12 0.002% * 0.5102% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA VAL 42 16.51 +/- 0.81 0.001% * 0.3512% (0.69 0.02 0.02) = 0.000% T QG1 VAL 42 - HA PHE 55 13.79 +/- 0.17 0.003% * 0.1161% (0.23 0.02 0.02) = 0.000% T QB ALA 64 - HA PHE 55 14.07 +/- 0.27 0.003% * 0.0238% (0.05 0.02 0.02) = 0.000% Distance limit 3.05 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 = 88.0: * O T QG2 VAL 42 - HA VAL 42 2.38 +/- 0.28 99.876% * 99.3871% (0.80 4.00 87.99) = 100.000% kept QG2 VAL 75 - HA VAL 42 7.66 +/- 0.38 0.121% * 0.4015% (0.65 0.02 0.02) = 0.000% T QG2 VAL 42 - HA PHE 55 15.75 +/- 0.40 0.002% * 0.1170% (0.19 0.02 0.02) = 0.000% QG2 VAL 75 - HA PHE 55 16.45 +/- 0.34 0.001% * 0.0945% (0.15 0.02 0.02) = 0.000% Distance limit 3.49 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 = 88.0: * O T HA VAL 42 - HB VAL 42 2.98 +/- 0.12 98.656% * 97.3309% (0.87 4.20 87.99) = 99.998% kept T HA PHE 55 - HB2 LYS+ 112 7.26 +/- 0.55 0.559% * 0.1854% (0.35 0.02 0.24) = 0.001% HA ALA 110 - HB2 LYS+ 112 7.01 +/- 0.31 0.626% * 0.0910% (0.17 0.02 0.02) = 0.001% HA GLN 17 - HB VAL 42 9.41 +/- 0.62 0.114% * 0.2814% (0.53 0.02 0.02) = 0.000% HA THR 46 - HB VAL 42 13.36 +/- 0.41 0.013% * 0.2441% (0.46 0.02 0.02) = 0.000% HA SER 37 - HB VAL 42 14.54 +/- 0.31 0.007% * 0.2814% (0.53 0.02 0.02) = 0.000% HA ALA 110 - HB VAL 42 14.12 +/- 0.56 0.009% * 0.1290% (0.24 0.02 0.02) = 0.000% HA THR 46 - HB2 LYS+ 112 15.09 +/- 0.44 0.006% * 0.1723% (0.32 0.02 0.02) = 0.000% T HA VAL 42 - HB2 LYS+ 112 18.10 +/- 0.36 0.002% * 0.3274% (0.61 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 42 16.96 +/- 0.74 0.003% * 0.1741% (0.33 0.02 0.02) = 0.000% T HA PHE 55 - HB VAL 42 18.51 +/- 0.36 0.002% * 0.2627% (0.49 0.02 0.02) = 0.000% HA GLN 90 - HB2 LYS+ 112 19.55 +/- 0.70 0.001% * 0.1229% (0.23 0.02 0.02) = 0.000% HA GLN 17 - HB2 LYS+ 112 21.47 +/- 0.61 0.001% * 0.1986% (0.37 0.02 0.02) = 0.000% HA SER 37 - HB2 LYS+ 112 32.08 +/- 0.31 0.000% * 0.1986% (0.37 0.02 0.02) = 0.000% Distance limit 3.84 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 = 4.51, residual support = 106.2: * O T QG1 VAL 42 - HB VAL 42 2.11 +/- 0.02 84.541% * 54.8316% (0.84 4.20 87.99) = 87.531% kept O T HG2 LYS+ 112 - HB2 LYS+ 112 2.83 +/- 0.12 14.924% * 44.2455% (0.42 6.74 234.28) = 12.468% kept QB ALA 64 - HB VAL 42 5.07 +/- 0.54 0.531% * 0.0536% (0.17 0.02 0.02) = 0.001% T QG1 VAL 42 - HB2 LYS+ 112 13.22 +/- 0.27 0.001% * 0.1845% (0.59 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 13.97 +/- 0.53 0.001% * 0.1907% (0.61 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 14.94 +/- 0.32 0.001% * 0.2702% (0.87 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 16.30 +/- 0.82 0.000% * 0.1860% (0.60 0.02 0.02) = 0.000% QB ALA 64 - HB2 LYS+ 112 15.21 +/- 0.41 0.001% * 0.0378% (0.12 0.02 0.02) = 0.000% Distance limit 2.85 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 = 4.13, residual support = 88.0: * O T QG2 VAL 42 - HB VAL 42 2.12 +/- 0.01 99.969% * 99.0021% (0.69 4.13 87.99) = 100.000% kept QG2 VAL 75 - HB VAL 42 8.31 +/- 0.47 0.030% * 0.3869% (0.56 0.02 0.02) = 0.000% T QG2 VAL 42 - HB2 LYS+ 112 14.77 +/- 0.30 0.001% * 0.3380% (0.49 0.02 0.02) = 0.000% QG2 VAL 75 - HB2 LYS+ 112 17.77 +/- 0.46 0.000% * 0.2730% (0.40 0.02 0.02) = 0.000% Distance limit 2.95 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 = 88.0: * O T HB VAL 42 - QG1 VAL 42 2.11 +/- 0.02 99.714% * 92.4415% (0.84 4.20 87.99) = 99.999% kept QB LEU 98 - QG1 VAL 42 6.69 +/- 0.27 0.101% * 0.3883% (0.74 0.02 0.61) = 0.000% HB3 LEU 73 - QG1 VAL 42 7.34 +/- 0.31 0.058% * 0.4068% (0.77 0.02 2.82) = 0.000% HG3 LYS+ 106 - QG1 VAL 42 7.99 +/- 0.73 0.042% * 0.2876% (0.55 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG1 VAL 42 8.43 +/- 0.41 0.026% * 0.2473% (0.47 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG1 VAL 42 9.82 +/- 0.56 0.010% * 0.4407% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG1 VAL 42 9.23 +/- 0.68 0.016% * 0.2278% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB ALA 47 10.09 +/- 0.36 0.009% * 0.2136% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG1 VAL 42 12.09 +/- 0.56 0.003% * 0.4690% (0.89 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 47 10.52 +/- 1.25 0.008% * 0.1354% (0.26 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG1 VAL 42 13.03 +/- 0.86 0.002% * 0.3883% (0.74 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG1 VAL 42 13.22 +/- 0.27 0.002% * 0.3490% (0.66 0.02 0.02) = 0.000% HB3 LEU 73 - QB ALA 47 13.45 +/- 0.21 0.001% * 0.3513% (0.67 0.02 0.02) = 0.000% HB2 LEU 80 - QG1 VAL 42 12.34 +/- 1.16 0.003% * 0.1568% (0.30 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB ALA 47 13.97 +/- 0.53 0.001% * 0.3014% (0.57 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 42 15.57 +/- 1.11 0.001% * 0.4903% (0.93 0.02 0.02) = 0.000% T HB VAL 42 - QB ALA 47 14.94 +/- 0.32 0.001% * 0.3806% (0.72 0.02 0.02) = 0.000% QB LEU 98 - QB ALA 47 15.84 +/- 0.19 0.001% * 0.3353% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 65 - QB ALA 47 17.21 +/- 1.25 0.000% * 0.3806% (0.72 0.02 0.02) = 0.000% HG3 LYS+ 106 - QB ALA 47 15.97 +/- 0.77 0.001% * 0.2484% (0.47 0.02 0.02) = 0.000% QB ALA 12 - QB ALA 47 21.50 +/- 1.49 0.000% * 0.4234% (0.80 0.02 0.02) = 0.000% HG3 LYS+ 33 - QB ALA 47 21.71 +/- 0.62 0.000% * 0.4050% (0.77 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB ALA 47 20.28 +/- 0.90 0.000% * 0.1967% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 102 - QB ALA 47 23.10 +/- 0.83 0.000% * 0.3353% (0.64 0.02 0.02) = 0.000% Distance limit 2.99 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 = 88.0: * O T QG2 VAL 42 - QG1 VAL 42 2.03 +/- 0.07 99.896% * 98.8293% (0.77 4.00 87.99) = 100.000% kept QG2 VAL 75 - QG1 VAL 42 6.71 +/- 0.36 0.083% * 0.3992% (0.62 0.02 0.02) = 0.000% QG2 VAL 75 - QB ALA 47 8.49 +/- 0.14 0.019% * 0.3448% (0.54 0.02 0.02) = 0.000% T QG2 VAL 42 - QB ALA 47 13.24 +/- 0.50 0.001% * 0.4267% (0.67 0.02 0.02) = 0.000% Distance limit 2.70 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 = 88.0: * O T HA VAL 42 - QG2 VAL 42 2.38 +/- 0.28 99.879% * 98.5422% (0.80 4.00 87.99) = 100.000% kept HA GLN 17 - QG2 VAL 42 8.90 +/- 0.68 0.086% * 0.2988% (0.49 0.02 0.02) = 0.000% HA THR 46 - QG2 VAL 42 12.14 +/- 0.63 0.012% * 0.2592% (0.42 0.02 0.02) = 0.000% HA SER 37 - QG2 VAL 42 11.94 +/- 0.30 0.007% * 0.2988% (0.49 0.02 0.02) = 0.000% HA ALA 110 - QG2 VAL 42 11.87 +/- 0.46 0.010% * 0.1370% (0.22 0.02 0.02) = 0.000% HA GLN 90 - QG2 VAL 42 14.82 +/- 0.72 0.003% * 0.1849% (0.30 0.02 0.02) = 0.000% T HA PHE 55 - QG2 VAL 42 15.75 +/- 0.40 0.002% * 0.2790% (0.45 0.02 0.02) = 0.000% Distance limit 3.29 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 = 4.13, residual support = 88.0: * O T HB VAL 42 - QG2 VAL 42 2.12 +/- 0.01 99.597% * 95.9438% (0.69 4.13 87.99) = 99.998% kept QB LEU 98 - QG2 VAL 42 5.82 +/- 0.40 0.257% * 0.4089% (0.61 0.02 0.61) = 0.001% HB3 LEU 73 - QG2 VAL 42 8.00 +/- 0.76 0.050% * 0.4284% (0.64 0.02 2.82) = 0.000% HG3 LYS+ 106 - QG2 VAL 42 8.24 +/- 0.77 0.035% * 0.3029% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 121 - QG2 VAL 42 8.67 +/- 0.83 0.026% * 0.2399% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 65 - QG2 VAL 42 10.28 +/- 0.71 0.009% * 0.4641% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 33 - QG2 VAL 42 10.74 +/- 0.76 0.007% * 0.4939% (0.74 0.02 0.02) = 0.000% HB3 LYS+ 74 - QG2 VAL 42 10.03 +/- 0.88 0.012% * 0.2604% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 102 - QG2 VAL 42 11.72 +/- 0.88 0.004% * 0.4089% (0.61 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 42 15.02 +/- 1.21 0.001% * 0.5163% (0.77 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QG2 VAL 42 14.77 +/- 0.30 0.001% * 0.3675% (0.55 0.02 0.02) = 0.000% HB2 LEU 80 - QG2 VAL 42 13.67 +/- 1.30 0.002% * 0.1651% (0.25 0.02 0.02) = 0.000% Distance limit 2.91 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 = 88.0: * O T QG1 VAL 42 - QG2 VAL 42 2.03 +/- 0.07 99.396% * 99.0341% (0.77 4.00 87.99) = 99.999% kept QB ALA 64 - QG2 VAL 42 5.09 +/- 0.56 0.602% * 0.1015% (0.16 0.02 0.02) = 0.001% T QB ALA 47 - QG2 VAL 42 13.24 +/- 0.50 0.001% * 0.5120% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 112 - QG2 VAL 42 13.40 +/- 0.57 0.001% * 0.3524% (0.55 0.02 0.02) = 0.000% Distance limit 2.82 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 = 60.2: * O T HB VAL 43 - HA VAL 43 2.98 +/- 0.04 99.953% * 98.4444% (0.97 3.30 60.17) = 100.000% kept HB2 LYS+ 99 - HA VAL 43 12.03 +/- 0.77 0.025% * 0.6172% (1.00 0.02 0.02) = 0.000% QD LYS+ 81 - HA VAL 43 14.39 +/- 0.66 0.008% * 0.6131% (0.99 0.02 0.02) = 0.000% HB3 GLN 17 - HA VAL 43 13.06 +/- 0.41 0.014% * 0.3254% (0.53 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.873, support = 4.2, residual support = 56.8: * O T QG1 VAL 43 - HA VAL 43 2.65 +/- 0.13 73.761% * 82.0488% (0.90 4.39 60.17) = 93.511% kept QD2 LEU 73 - HA VAL 43 4.18 +/- 1.39 25.525% * 16.4455% (0.53 1.50 8.22) = 6.486% kept QG2 VAL 18 - HA VAL 43 6.87 +/- 0.57 0.274% * 0.2863% (0.69 0.02 0.02) = 0.001% QG1 VAL 41 - HA VAL 43 7.21 +/- 0.36 0.188% * 0.4131% (0.99 0.02 1.83) = 0.001% HG LEU 31 - HA VAL 43 8.91 +/- 0.61 0.063% * 0.2863% (0.69 0.02 0.02) = 0.000% QG2 THR 46 - HA VAL 43 8.46 +/- 0.46 0.075% * 0.2360% (0.57 0.02 0.02) = 0.000% QD1 ILE 19 - HA VAL 43 8.41 +/- 0.79 0.090% * 0.1039% (0.25 0.02 0.02) = 0.000% QD1 ILE 56 - HA VAL 43 11.82 +/- 0.28 0.010% * 0.1159% (0.28 0.02 0.02) = 0.000% QD2 LEU 104 - HA VAL 43 11.13 +/- 0.53 0.015% * 0.0643% (0.15 0.02 0.02) = 0.000% Distance limit 4.56 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 = 60.2: * O T QG2 VAL 43 - HA VAL 43 2.14 +/- 0.10 99.762% * 99.0348% (0.69 3.00 60.17) = 99.999% kept T QD2 LEU 31 - HA VAL 43 6.28 +/- 0.52 0.176% * 0.6979% (0.73 0.02 0.02) = 0.001% QG2 VAL 83 - HA VAL 43 7.43 +/- 0.47 0.062% * 0.2672% (0.28 0.02 0.02) = 0.000% Distance limit 5.43 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 = 60.2: * O T HA VAL 43 - HB VAL 43 2.98 +/- 0.04 99.922% * 98.8491% (0.97 3.30 60.17) = 100.000% kept HA HIS 22 - HB VAL 43 11.33 +/- 0.78 0.036% * 0.4799% (0.77 0.02 0.02) = 0.000% HA LEU 71 - HB VAL 43 11.08 +/- 0.30 0.038% * 0.1334% (0.21 0.02 0.02) = 0.000% HA ASN 69 - HB VAL 43 16.62 +/- 0.29 0.003% * 0.5375% (0.87 0.02 0.02) = 0.000% Distance limit 3.65 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 = 3.75, residual support = 60.2: * O T QG1 VAL 43 - HB VAL 43 2.13 +/- 0.01 99.290% * 97.5966% (0.87 3.75 60.17) = 99.998% kept QD2 LEU 73 - HB VAL 43 6.24 +/- 1.37 0.572% * 0.3055% (0.51 0.02 8.22) = 0.002% T QG1 VAL 41 - HB VAL 43 7.35 +/- 0.44 0.064% * 0.5755% (0.96 0.02 1.83) = 0.000% HG LEU 31 - HB VAL 43 8.72 +/- 0.45 0.022% * 0.3989% (0.66 0.02 0.02) = 0.000% T QG2 VAL 18 - HB VAL 43 9.19 +/- 0.56 0.017% * 0.3989% (0.66 0.02 0.02) = 0.000% QG2 THR 46 - HB VAL 43 9.14 +/- 0.43 0.017% * 0.3288% (0.55 0.02 0.02) = 0.000% QD1 ILE 19 - HB VAL 43 10.64 +/- 0.68 0.007% * 0.1448% (0.24 0.02 0.02) = 0.000% T QD2 LEU 104 - HB VAL 43 10.40 +/- 0.46 0.008% * 0.0896% (0.15 0.02 0.02) = 0.000% QD1 ILE 56 - HB VAL 43 12.01 +/- 0.27 0.003% * 0.1615% (0.27 0.02 0.02) = 0.000% Distance limit 2.89 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 = 60.2: * O T QG2 VAL 43 - HB VAL 43 2.12 +/- 0.01 99.641% * 98.9993% (0.66 2.89 60.17) = 99.998% kept T QD2 LEU 31 - HB VAL 43 6.31 +/- 0.22 0.148% * 0.7236% (0.70 0.02 0.02) = 0.001% QG2 VAL 83 - HB VAL 43 6.01 +/- 0.40 0.210% * 0.2771% (0.27 0.02 0.02) = 0.001% Distance limit 2.93 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 = 4.39, residual support = 60.2: * O T HA VAL 43 - QG1 VAL 43 2.65 +/- 0.13 99.792% * 99.1328% (0.90 4.39 60.17) = 100.000% kept HA LEU 71 - QG1 VAL 43 7.82 +/- 0.34 0.156% * 0.1005% (0.20 0.02 0.02) = 0.000% HA HIS 22 - QG1 VAL 43 9.78 +/- 0.65 0.043% * 0.3616% (0.72 0.02 0.02) = 0.000% HA ASN 69 - QG1 VAL 43 12.48 +/- 0.24 0.009% * 0.4050% (0.80 0.02 0.02) = 0.000% Distance limit 3.37 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 = 3.75, residual support = 60.2: * O T HB VAL 43 - QG1 VAL 43 2.13 +/- 0.01 99.965% * 98.6285% (0.87 3.75 60.17) = 100.000% kept HB2 LYS+ 99 - QG1 VAL 43 8.43 +/- 0.71 0.030% * 0.5441% (0.89 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 43 12.23 +/- 0.56 0.003% * 0.5405% (0.89 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 43 12.82 +/- 0.53 0.002% * 0.2869% (0.47 0.02 0.02) = 0.000% Distance limit 2.84 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 = 3.87, residual support = 60.2: * O T QG2 VAL 43 - QG1 VAL 43 2.06 +/- 0.05 96.852% * 99.2507% (0.62 3.87 60.17) = 99.984% kept T QD2 LEU 31 - QG1 VAL 43 3.79 +/- 0.19 2.654% * 0.5418% (0.65 0.02 0.02) = 0.015% QG2 VAL 83 - QG1 VAL 43 5.06 +/- 0.38 0.494% * 0.2075% (0.25 0.02 0.02) = 0.001% Distance limit 2.63 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 = 60.2: * O T HB VAL 43 - QG2 VAL 43 2.12 +/- 0.01 99.813% * 97.5445% (0.66 2.89 60.17) = 100.000% kept T HB VAL 43 - QD2 LEU 31 6.31 +/- 0.22 0.149% * 0.1935% (0.19 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 VAL 43 10.32 +/- 0.53 0.008% * 0.6927% (0.68 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG2 VAL 43 10.93 +/- 0.69 0.006% * 0.6973% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD2 LEU 31 9.19 +/- 0.92 0.019% * 0.2001% (0.20 0.02 0.02) = 0.000% HB3 GLN 17 - QG2 VAL 43 12.49 +/- 0.38 0.002% * 0.3677% (0.36 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 31 13.49 +/- 0.65 0.002% * 0.1987% (0.20 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 31 13.56 +/- 0.84 0.002% * 0.1055% (0.10 0.02 0.02) = 0.000% Distance limit 2.90 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 = 0.512, support = 4.3, residual support = 97.1: * O T QG1 VAL 43 - QG2 VAL 43 2.06 +/- 0.05 49.431% * 73.3563% (0.62 3.87 60.17) = 78.459% kept O T HG LEU 31 - QD2 LEU 31 2.12 +/- 0.01 40.791% * 24.3683% (0.14 5.85 232.13) = 21.508% kept QD2 LEU 73 - QG2 VAL 43 4.26 +/- 1.10 3.798% * 0.2222% (0.36 0.02 8.22) = 0.018% QG1 VAL 41 - QD2 LEU 31 3.58 +/- 0.69 3.725% * 0.1201% (0.20 0.02 0.02) = 0.010% T QG1 VAL 43 - QD2 LEU 31 3.79 +/- 0.19 1.327% * 0.1087% (0.18 0.02 0.02) = 0.003% QD2 LEU 73 - QD2 LEU 31 4.40 +/- 0.50 0.655% * 0.0638% (0.10 0.02 1.23) = 0.001% QG1 VAL 41 - QG2 VAL 43 6.38 +/- 0.43 0.059% * 0.4187% (0.68 0.02 1.83) = 0.001% T HG LEU 31 - QG2 VAL 43 6.34 +/- 0.62 0.068% * 0.2902% (0.47 0.02 0.02) = 0.000% QG2 THR 46 - QG2 VAL 43 6.77 +/- 0.50 0.045% * 0.2391% (0.39 0.02 0.02) = 0.000% QG2 VAL 18 - QG2 VAL 43 7.15 +/- 0.53 0.033% * 0.2902% (0.47 0.02 0.02) = 0.000% QD1 ILE 19 - QG2 VAL 43 7.73 +/- 0.43 0.019% * 0.1053% (0.17 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 31 7.42 +/- 0.59 0.026% * 0.0302% (0.05 0.02 0.02) = 0.000% QG2 VAL 18 - QD2 LEU 31 9.66 +/- 0.57 0.005% * 0.0833% (0.14 0.02 0.02) = 0.000% QD1 ILE 56 - QG2 VAL 43 10.78 +/- 0.39 0.002% * 0.1174% (0.19 0.02 0.02) = 0.000% QD2 LEU 104 - QG2 VAL 43 9.85 +/- 0.54 0.004% * 0.0652% (0.11 0.02 0.02) = 0.000% QD2 LEU 104 - QD2 LEU 31 8.88 +/- 0.76 0.009% * 0.0187% (0.03 0.02 0.02) = 0.000% QG2 THR 46 - QD2 LEU 31 10.96 +/- 0.55 0.002% * 0.0686% (0.11 0.02 0.02) = 0.000% QD1 ILE 56 - QD2 LEU 31 14.96 +/- 0.43 0.000% * 0.0337% (0.05 0.02 0.02) = 0.000% Distance limit 2.82 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 = 34.9: * O T HB2 ASP- 44 - HA ASP- 44 3.02 +/- 0.04 99.533% * 95.9657% (1.00 2.68 34.87) = 99.997% kept HB3 PHE 72 - HA ASP- 44 8.13 +/- 0.87 0.321% * 0.7019% (0.98 0.02 0.02) = 0.002% QG GLN 90 - HA ASP- 44 10.33 +/- 0.75 0.069% * 0.6774% (0.95 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 44 11.35 +/- 0.64 0.038% * 0.4633% (0.65 0.02 0.02) = 0.000% T QG GLU- 15 - HA ASP- 44 15.45 +/- 0.95 0.006% * 0.7019% (0.98 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 44 12.07 +/- 0.39 0.025% * 0.1417% (0.20 0.02 0.02) = 0.000% T QG GLU- 14 - HA ASP- 44 16.77 +/- 1.37 0.004% * 0.7145% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 44 16.58 +/- 0.56 0.004% * 0.1991% (0.28 0.02 0.02) = 0.000% T QB MET 11 - HA ASP- 44 25.14 +/- 1.37 0.000% * 0.4344% (0.61 0.02 0.02) = 0.000% Distance limit 3.78 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 = 34.9: * O T HB3 ASP- 44 - HA ASP- 44 2.41 +/- 0.13 99.388% * 95.3763% (1.00 3.31 34.87) = 99.997% kept HB3 PRO 93 - HA ASP- 44 6.17 +/- 0.46 0.414% * 0.4404% (0.76 0.02 0.02) = 0.002% HB2 LEU 63 - HA ASP- 44 8.45 +/- 0.30 0.061% * 0.5649% (0.98 0.02 0.02) = 0.000% T QB ALA 84 - HA ASP- 44 8.24 +/- 0.26 0.064% * 0.4614% (0.80 0.02 0.02) = 0.000% HG LEU 98 - HA ASP- 44 9.44 +/- 0.56 0.032% * 0.5168% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASP- 44 11.25 +/- 1.29 0.011% * 0.5320% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASP- 44 10.52 +/- 0.99 0.019% * 0.1283% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASP- 44 12.90 +/- 0.73 0.005% * 0.4185% (0.73 0.02 0.02) = 0.000% HB2 LEU 31 - HA ASP- 44 14.83 +/- 0.42 0.002% * 0.4614% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ASP- 44 16.01 +/- 0.46 0.001% * 0.2584% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HA ASP- 44 18.58 +/- 0.66 0.001% * 0.5561% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASP- 44 14.78 +/- 0.38 0.002% * 0.0889% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ASP- 44 20.90 +/- 0.40 0.000% * 0.1966% (0.34 0.02 0.02) = 0.000% Distance limit 3.61 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 = 34.9: * O T HA ASP- 44 - HB2 ASP- 44 3.02 +/- 0.04 99.049% * 95.0658% (1.00 2.68 34.87) = 99.998% kept HA ALA 57 - HB2 ASP- 44 6.65 +/- 0.26 0.882% * 0.1242% (0.18 0.02 0.02) = 0.001% HB THR 77 - HB2 ASP- 44 11.95 +/- 0.39 0.026% * 0.7031% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 44 13.77 +/- 0.40 0.011% * 0.6711% (0.95 0.02 0.02) = 0.000% HA GLU- 79 - HB2 ASP- 44 14.31 +/- 0.41 0.009% * 0.4303% (0.61 0.02 0.02) = 0.000% HA SER 85 - HB2 ASP- 44 15.60 +/- 0.33 0.005% * 0.7031% (0.99 0.02 0.02) = 0.000% HA THR 39 - HB2 ASP- 44 15.99 +/- 0.38 0.005% * 0.3732% (0.53 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 ASP- 44 15.63 +/- 0.30 0.005% * 0.2916% (0.41 0.02 0.02) = 0.000% T HA GLU- 14 - HB2 ASP- 44 16.65 +/- 0.79 0.004% * 0.2663% (0.38 0.02 0.02) = 0.000% HA ASP- 86 - HB2 ASP- 44 17.08 +/- 0.39 0.003% * 0.3181% (0.45 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 44 22.28 +/- 1.46 0.001% * 0.3453% (0.49 0.02 0.02) = 0.000% T HA MET 11 - HB2 ASP- 44 25.21 +/- 1.70 0.000% * 0.7078% (1.00 0.02 0.02) = 0.000% Distance limit 3.91 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 = 2.28, residual support = 34.9: * O T HB3 ASP- 44 - HB2 ASP- 44 1.75 +/- 0.00 99.949% * 93.4294% (1.00 2.28 34.87) = 100.000% kept HB2 LEU 63 - HB2 ASP- 44 7.31 +/- 0.47 0.021% * 0.8027% (0.98 0.02 0.02) = 0.000% HB3 PRO 93 - HB2 ASP- 44 7.25 +/- 0.57 0.023% * 0.6258% (0.76 0.02 0.02) = 0.000% QB ALA 84 - HB2 ASP- 44 9.73 +/- 0.26 0.003% * 0.6557% (0.80 0.02 0.02) = 0.000% HG LEU 98 - HB2 ASP- 44 11.06 +/- 0.59 0.002% * 0.7344% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 ASP- 44 11.68 +/- 1.29 0.001% * 0.7560% (0.92 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 ASP- 44 15.05 +/- 0.55 0.000% * 0.6557% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 ASP- 44 15.06 +/- 0.62 0.000% * 0.5947% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB2 ASP- 44 12.98 +/- 0.93 0.001% * 0.1823% (0.22 0.02 0.02) = 0.000% QB ALA 124 - HB2 ASP- 44 18.41 +/- 0.68 0.000% * 0.7903% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 ASP- 44 16.45 +/- 0.69 0.000% * 0.3671% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 ASP- 44 15.69 +/- 0.45 0.000% * 0.1264% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 ASP- 44 20.89 +/- 0.36 0.000% * 0.2793% (0.34 0.02 0.02) = 0.000% Distance limit 2.82 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 = 34.9: * O T HA ASP- 44 - HB3 ASP- 44 2.41 +/- 0.13 99.712% * 95.9670% (1.00 3.31 34.87) = 100.000% kept HA ALA 57 - HB3 ASP- 44 6.50 +/- 0.41 0.270% * 0.1015% (0.18 0.02 0.02) = 0.000% HB THR 77 - HB3 ASP- 44 12.42 +/- 0.19 0.006% * 0.5747% (0.99 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 44 12.91 +/- 0.32 0.004% * 0.5485% (0.95 0.02 0.02) = 0.000% HA SER 85 - HB3 ASP- 44 15.66 +/- 0.38 0.001% * 0.5747% (0.99 0.02 0.02) = 0.000% HA GLU- 79 - HB3 ASP- 44 15.44 +/- 0.36 0.002% * 0.3517% (0.61 0.02 0.02) = 0.000% HA THR 39 - HB3 ASP- 44 15.75 +/- 0.38 0.001% * 0.3051% (0.53 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 ASP- 44 15.78 +/- 0.33 0.001% * 0.2384% (0.41 0.02 0.02) = 0.000% HA ASP- 86 - HB3 ASP- 44 17.07 +/- 0.41 0.001% * 0.2600% (0.45 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 44 17.66 +/- 0.95 0.001% * 0.2176% (0.38 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 44 23.29 +/- 1.48 0.000% * 0.2822% (0.49 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 44 26.15 +/- 1.72 0.000% * 0.5786% (1.00 0.02 0.02) = 0.000% Distance limit 3.82 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 = 2.28, residual support = 34.9: * O T HB2 ASP- 44 - HB3 ASP- 44 1.75 +/- 0.00 99.939% * 95.2945% (1.00 2.28 34.87) = 99.999% kept HB3 PHE 72 - HB3 ASP- 44 6.41 +/- 0.83 0.056% * 0.8187% (0.98 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 44 10.21 +/- 0.81 0.003% * 0.5403% (0.65 0.02 0.02) = 0.000% QG GLN 90 - HB3 ASP- 44 12.32 +/- 0.80 0.001% * 0.7901% (0.95 0.02 0.02) = 0.000% QG GLU- 15 - HB3 ASP- 44 14.10 +/- 0.96 0.000% * 0.8187% (0.98 0.02 0.02) = 0.000% QG GLU- 14 - HB3 ASP- 44 15.47 +/- 1.52 0.000% * 0.8334% (1.00 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 44 13.34 +/- 0.48 0.001% * 0.1653% (0.20 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 44 16.86 +/- 0.66 0.000% * 0.2322% (0.28 0.02 0.02) = 0.000% QB MET 11 - HB3 ASP- 44 23.78 +/- 1.43 0.000% * 0.5066% (0.61 0.02 0.02) = 0.000% Distance limit 2.77 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 3.07 +/- 0.00 99.606% * 99.2086% (1.00 3.31 77.22) = 99.999% kept HB2 CYS 21 - HA PHE 45 7.79 +/- 0.31 0.386% * 0.2248% (0.38 0.02 0.02) = 0.001% QE LYS+ 111 - HA PHE 45 14.84 +/- 0.87 0.008% * 0.5666% (0.95 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 2.63 +/- 0.02 99.963% * 98.3890% (1.00 4.00 77.22) = 100.000% kept HB VAL 107 - HA PHE 45 10.90 +/- 0.55 0.021% * 0.3760% (0.76 0.02 0.02) = 0.000% QE LYS+ 112 - HA PHE 45 13.85 +/- 0.95 0.005% * 0.4919% (1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HA PHE 45 13.20 +/- 0.40 0.006% * 0.2395% (0.49 0.02 0.02) = 0.000% HG2 GLU- 29 - HA PHE 45 17.95 +/- 0.42 0.001% * 0.3182% (0.65 0.02 0.02) = 0.000% HB3 ASP- 62 - HA PHE 45 15.53 +/- 0.25 0.002% * 0.0759% (0.15 0.02 0.02) = 0.000% QG GLN 32 - HA PHE 45 17.23 +/- 1.13 0.001% * 0.1095% (0.22 0.02 0.02) = 0.000% Distance limit 4.39 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 3.07 +/- 0.00 99.985% * 99.4859% (1.00 3.31 77.22) = 100.000% kept HA VAL 41 - HB2 PHE 45 13.57 +/- 0.19 0.013% * 0.3643% (0.61 0.02 0.02) = 0.000% HA HIS 122 - HB2 PHE 45 19.22 +/- 0.48 0.002% * 0.1498% (0.25 0.02 0.02) = 0.000% Distance limit 3.86 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% * 98.0611% (1.00 3.31 77.22) = 100.000% kept HB VAL 107 - HB2 PHE 45 8.95 +/- 0.49 0.006% * 0.4525% (0.76 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 PHE 45 12.90 +/- 0.91 0.001% * 0.5921% (1.00 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 PHE 45 12.59 +/- 0.36 0.001% * 0.2882% (0.49 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 PHE 45 20.01 +/- 0.33 0.000% * 0.3830% (0.65 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 PHE 45 15.92 +/- 0.28 0.000% * 0.0914% (0.15 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 45 18.50 +/- 1.13 0.000% * 0.1318% (0.22 0.02 0.02) = 0.000% Distance limit 2.78 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 2.63 +/- 0.02 99.996% * 99.5739% (1.00 4.00 77.22) = 100.000% kept HA VAL 41 - HB3 PHE 45 14.45 +/- 0.16 0.004% * 0.3020% (0.61 0.02 0.02) = 0.000% HA HIS 122 - HB3 PHE 45 20.78 +/- 0.47 0.000% * 0.1241% (0.25 0.02 0.02) = 0.000% Distance limit 3.67 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 99.996% * 99.2086% (1.00 3.31 77.22) = 100.000% kept HB2 CYS 21 - HB3 PHE 45 9.91 +/- 0.32 0.003% * 0.2248% (0.38 0.02 0.02) = 0.000% QE LYS+ 111 - HB3 PHE 45 13.67 +/- 1.10 0.001% * 0.5666% (0.95 0.02 0.02) = 0.000% Distance limit 2.74 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 2.60 +/- 0.10 99.992% * 96.3986% (1.00 3.00 34.52) = 100.000% kept HA LYS+ 112 - HA THR 46 13.64 +/- 0.33 0.005% * 0.4158% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 37 17.23 +/- 0.85 0.001% * 0.5711% (0.89 0.02 0.02) = 0.000% HB2 HIS 122 - HA THR 46 19.92 +/- 0.52 0.001% * 0.5764% (0.90 0.02 0.02) = 0.000% HB2 HIS 122 - HA SER 13 21.51 +/- 1.61 0.000% * 0.3488% (0.54 0.02 0.02) = 0.000% T HB THR 46 - HA SER 13 22.46 +/- 1.31 0.000% * 0.3890% (0.61 0.02 0.02) = 0.000% T HB THR 46 - HA SER 37 25.05 +/- 0.44 0.000% * 0.6368% (0.99 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 37 29.16 +/- 0.29 0.000% * 0.4120% (0.64 0.02 0.02) = 0.000% HA LYS+ 112 - HA SER 13 30.11 +/- 0.98 0.000% * 0.2516% (0.39 0.02 0.02) = 0.000% Distance limit 3.25 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 +/- 0.03 98.120% * 92.3982% (1.00 3.00 34.52) = 99.992% kept QD1 ILE 19 - HA SER 13 8.10 +/- 1.41 0.989% * 0.3114% (0.51 0.02 0.02) = 0.003% QG1 VAL 41 - HA SER 37 8.02 +/- 0.28 0.405% * 0.3948% (0.64 0.02 0.02) = 0.002% QG2 VAL 18 - HA THR 46 9.31 +/- 0.67 0.180% * 0.6038% (0.98 0.02 0.02) = 0.001% QG1 VAL 43 - HA THR 46 10.21 +/- 0.17 0.093% * 0.5145% (0.84 0.02 0.02) = 0.001% QD1 ILE 19 - HA SER 37 12.00 +/- 0.60 0.037% * 0.5098% (0.83 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 37 11.88 +/- 0.46 0.039% * 0.4193% (0.68 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 37 13.04 +/- 0.29 0.022% * 0.5098% (0.83 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 13 12.49 +/- 0.76 0.030% * 0.3654% (0.59 0.02 0.02) = 0.000% QD1 ILE 19 - HA THR 46 13.56 +/- 0.61 0.018% * 0.5145% (0.84 0.02 0.02) = 0.000% QG2 VAL 18 - HA SER 37 15.88 +/- 0.48 0.007% * 0.5983% (0.97 0.02 0.02) = 0.000% QG1 VAL 41 - HA THR 46 15.40 +/- 0.34 0.008% * 0.3985% (0.65 0.02 0.02) = 0.000% HG LEU 31 - HA SER 37 12.93 +/- 0.66 0.024% * 0.0942% (0.15 0.02 0.02) = 0.000% QG1 VAL 41 - HA SER 13 15.59 +/- 1.72 0.009% * 0.2412% (0.39 0.02 0.02) = 0.000% QG1 VAL 43 - HA SER 13 16.86 +/- 1.48 0.005% * 0.3114% (0.51 0.02 0.02) = 0.000% QD2 LEU 104 - HA THR 46 18.06 +/- 0.44 0.003% * 0.4231% (0.69 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 13 18.93 +/- 1.38 0.003% * 0.3728% (0.61 0.02 0.02) = 0.000% T QG2 THR 46 - HA SER 37 21.64 +/- 0.52 0.001% * 0.6103% (0.99 0.02 0.02) = 0.000% HG LEU 31 - HA THR 46 17.35 +/- 0.53 0.004% * 0.0950% (0.15 0.02 0.02) = 0.000% QD2 LEU 104 - HA SER 13 21.12 +/- 1.51 0.001% * 0.2561% (0.42 0.02 0.02) = 0.000% HG LEU 31 - HA SER 13 19.25 +/- 2.36 0.003% * 0.0575% (0.09 0.02 0.02) = 0.000% Distance limit 5.50 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 2.60 +/- 0.10 99.965% * 96.8634% (1.00 3.00 34.52) = 100.000% kept HA PRO 58 - HB THR 46 10.88 +/- 0.32 0.019% * 0.3917% (0.61 0.02 0.02) = 0.000% HA GLN 17 - HB THR 46 13.73 +/- 0.62 0.005% * 0.6401% (0.99 0.02 0.02) = 0.000% HA VAL 42 - HB THR 46 12.47 +/- 0.12 0.008% * 0.3398% (0.53 0.02 0.02) = 0.000% HA GLU- 15 - HB THR 46 17.12 +/- 0.50 0.001% * 0.4178% (0.65 0.02 0.02) = 0.000% HA LEU 40 - HB THR 46 18.76 +/- 0.21 0.001% * 0.2895% (0.45 0.02 0.02) = 0.000% T HA SER 13 - HB THR 46 22.46 +/- 1.31 0.000% * 0.4178% (0.65 0.02 0.02) = 0.000% T HA SER 37 - HB THR 46 25.05 +/- 0.44 0.000% * 0.6401% (0.99 0.02 0.02) = 0.000% Distance limit 3.12 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 2.16 +/- 0.02 99.914% * 97.3149% (1.00 3.00 34.52) = 99.999% kept QG2 VAL 18 - HB THR 46 7.49 +/- 0.69 0.068% * 0.6359% (0.98 0.02 0.02) = 0.000% QG1 VAL 43 - HB THR 46 9.67 +/- 0.25 0.012% * 0.5419% (0.84 0.02 0.02) = 0.000% QD1 ILE 19 - HB THR 46 11.64 +/- 0.65 0.004% * 0.5419% (0.84 0.02 0.02) = 0.000% QG1 VAL 41 - HB THR 46 14.61 +/- 0.38 0.001% * 0.4197% (0.65 0.02 0.02) = 0.000% QD2 LEU 104 - HB THR 46 17.88 +/- 0.47 0.000% * 0.4456% (0.69 0.02 0.02) = 0.000% HG LEU 31 - HB THR 46 16.38 +/- 0.64 0.001% * 0.1001% (0.15 0.02 0.02) = 0.000% Distance limit 3.10 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 +/- 0.03 99.832% * 96.8635% (1.00 3.00 34.52) = 99.999% kept HA PRO 58 - QG2 THR 46 10.66 +/- 0.27 0.074% * 0.3917% (0.61 0.02 0.02) = 0.000% HA GLN 17 - QG2 THR 46 12.34 +/- 0.65 0.033% * 0.6400% (0.99 0.02 0.02) = 0.000% HA VAL 42 - QG2 THR 46 11.76 +/- 0.42 0.042% * 0.3397% (0.53 0.02 0.02) = 0.000% HA GLU- 15 - QG2 THR 46 14.81 +/- 0.54 0.011% * 0.4177% (0.65 0.02 0.02) = 0.000% HA LEU 40 - QG2 THR 46 16.88 +/- 0.43 0.005% * 0.2895% (0.45 0.02 0.02) = 0.000% T HA SER 13 - QG2 THR 46 18.93 +/- 1.38 0.003% * 0.4177% (0.65 0.02 0.02) = 0.000% T HA SER 37 - QG2 THR 46 21.64 +/- 0.52 0.001% * 0.6400% (0.99 0.02 0.02) = 0.000% Distance limit 3.91 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 2.16 +/- 0.02 99.998% * 98.9813% (1.00 3.00 34.52) = 100.000% kept HA LYS+ 112 - QG2 THR 46 14.02 +/- 0.24 0.001% * 0.4269% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - QG2 THR 46 17.72 +/- 0.53 0.000% * 0.5918% (0.90 0.02 0.02) = 0.000% Distance limit 3.04 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 = 10.3: * O T QB ALA 47 - HA ALA 47 2.14 +/- 0.01 99.997% * 98.2324% (0.95 2.00 10.27) = 100.000% kept T QG1 VAL 42 - HA ALA 47 13.16 +/- 0.24 0.002% * 0.9008% (0.87 0.02 0.02) = 0.000% QB ALA 64 - HA ALA 47 14.61 +/- 0.40 0.001% * 0.3205% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA ALA 47 16.91 +/- 1.38 0.000% * 0.5463% (0.53 0.02 0.02) = 0.000% Distance limit 3.01 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 = 0.879, support = 2.13, residual support = 9.43: * O T HA ALA 47 - QB ALA 47 2.14 +/- 0.01 81.603% * 58.1094% (0.95 2.00 10.27) = 87.170% kept HA CYS 50 - QB ALA 47 2.78 +/- 0.12 17.722% * 39.3746% (0.42 3.02 3.69) = 12.828% kept HA TRP 49 - QB ALA 47 4.84 +/- 0.07 0.610% * 0.1616% (0.26 0.02 15.60) = 0.002% HA1 GLY 109 - QB ALA 47 7.83 +/- 0.35 0.035% * 0.2389% (0.39 0.02 0.02) = 0.000% HA VAL 108 - QG1 VAL 42 9.77 +/- 0.53 0.010% * 0.4363% (0.71 0.02 0.02) = 0.000% HA VAL 108 - QB ALA 47 10.74 +/- 0.66 0.006% * 0.5696% (0.93 0.02 0.02) = 0.000% HA1 GLY 109 - QG1 VAL 42 10.52 +/- 0.77 0.006% * 0.1830% (0.30 0.02 0.02) = 0.000% T HA ALA 47 - QG1 VAL 42 13.16 +/- 0.24 0.002% * 0.4451% (0.72 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 42 13.38 +/- 0.19 0.001% * 0.1995% (0.32 0.02 0.02) = 0.000% HA CYS 21 - QG1 VAL 42 11.36 +/- 0.28 0.004% * 0.0687% (0.11 0.02 0.02) = 0.000% HA CYS 21 - QB ALA 47 13.19 +/- 0.35 0.002% * 0.0897% (0.15 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 42 17.47 +/- 0.25 0.000% * 0.1237% (0.20 0.02 0.02) = 0.000% Distance limit 3.06 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 2.30 +/- 0.08 98.936% * 89.6241% (1.00 1.93 9.77) = 99.997% kept T QB SER 85 - HB2 SER 82 5.02 +/- 0.20 0.962% * 0.2482% (0.27 0.02 1.83) = 0.003% HA2 GLY 51 - HA SER 48 8.88 +/- 0.06 0.030% * 0.8346% (0.90 0.02 0.02) = 0.000% HA2 GLY 16 - HA VAL 70 9.32 +/- 1.54 0.041% * 0.1286% (0.14 0.02 0.02) = 0.000% HB THR 94 - HA SER 48 13.56 +/- 0.36 0.002% * 0.9121% (0.98 0.02 0.02) = 0.000% HA LYS+ 65 - HA VAL 70 10.48 +/- 0.62 0.012% * 0.1115% (0.12 0.02 0.02) = 0.000% T QB SER 85 - HA SER 48 14.98 +/- 0.70 0.001% * 0.5644% (0.61 0.02 0.02) = 0.000% T QB SER 48 - HB2 SER 82 15.00 +/- 0.84 0.001% * 0.4091% (0.44 0.02 0.02) = 0.000% HB THR 94 - HB2 SER 82 15.15 +/- 0.31 0.001% * 0.4010% (0.43 0.02 0.02) = 0.000% HA LYS+ 121 - HA VAL 70 14.18 +/- 0.49 0.002% * 0.2005% (0.22 0.02 0.02) = 0.000% HA ALA 120 - HA VAL 70 15.02 +/- 0.71 0.001% * 0.1957% (0.21 0.02 0.02) = 0.000% HA PHE 60 - HA VAL 70 11.32 +/- 0.31 0.007% * 0.0327% (0.04 0.02 0.02) = 0.000% HA PHE 60 - HA SER 48 17.11 +/- 0.31 0.001% * 0.1436% (0.15 0.02 0.02) = 0.000% HB THR 94 - HA VAL 70 18.37 +/- 0.25 0.000% * 0.2078% (0.22 0.02 0.02) = 0.000% T QB SER 117 - HA VAL 70 17.19 +/- 0.48 0.001% * 0.1371% (0.15 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 48 21.95 +/- 0.74 0.000% * 0.4896% (0.53 0.02 0.02) = 0.000% T QB SER 117 - HA SER 48 23.48 +/- 0.40 0.000% * 0.6020% (0.65 0.02 0.02) = 0.000% T HA2 GLY 16 - HA SER 48 23.85 +/- 0.88 0.000% * 0.5644% (0.61 0.02 0.02) = 0.000% HA ALA 120 - HA SER 48 27.85 +/- 0.28 0.000% * 0.8590% (0.92 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 SER 82 24.36 +/- 0.64 0.000% * 0.3669% (0.39 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 48 28.79 +/- 0.28 0.000% * 0.8803% (0.95 0.02 0.02) = 0.000% T QB SER 48 - HA VAL 70 24.05 +/- 0.21 0.000% * 0.2120% (0.23 0.02 0.02) = 0.000% T QB SER 85 - HA VAL 70 22.31 +/- 0.30 0.000% * 0.1286% (0.14 0.02 0.02) = 0.000% T QB SER 117 - HB2 SER 82 26.42 +/- 0.43 0.000% * 0.2647% (0.28 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 SER 82 30.31 +/- 0.67 0.000% * 0.3870% (0.42 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 SER 82 28.29 +/- 0.84 0.000% * 0.2482% (0.27 0.02 0.02) = 0.000% HA PHE 60 - HB2 SER 82 23.02 +/- 0.49 0.000% * 0.0631% (0.07 0.02 0.02) = 0.000% HA2 GLY 51 - HA VAL 70 27.81 +/- 0.29 0.000% * 0.1901% (0.20 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 SER 82 28.54 +/- 0.81 0.000% * 0.2153% (0.23 0.02 0.02) = 0.000% HA ALA 120 - HB2 SER 82 32.08 +/- 0.62 0.000% * 0.3777% (0.41 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 = 3.61, residual support = 70.5: * O T HB2 TRP 49 - HA TRP 49 2.40 +/- 0.02 99.309% * 95.5240% (1.00 3.61 70.53) = 99.996% kept T HB2 TRP 49 - HA CYS 50 5.55 +/- 0.17 0.666% * 0.4993% (0.94 0.02 2.12) = 0.004% T HA2 GLY 109 - HA CYS 50 11.29 +/- 0.64 0.010% * 0.3998% (0.75 0.02 0.02) = 0.000% HA ALA 84 - HA CYS 50 14.81 +/- 0.50 0.002% * 0.4723% (0.89 0.02 0.02) = 0.000% T HA2 GLY 109 - HA TRP 49 15.54 +/- 0.66 0.001% * 0.4242% (0.80 0.02 0.02) = 0.000% HA VAL 75 - HA CYS 50 11.68 +/- 0.28 0.008% * 0.0676% (0.13 0.02 0.02) = 0.000% HA ALA 84 - HA TRP 49 17.61 +/- 0.50 0.001% * 0.5011% (0.95 0.02 0.02) = 0.000% HA ILE 119 - HA CYS 50 19.37 +/- 0.22 0.000% * 0.4949% (0.93 0.02 0.02) = 0.000% HA VAL 75 - HA TRP 49 14.41 +/- 0.42 0.002% * 0.0717% (0.14 0.02 0.02) = 0.000% HA THR 118 - HA CYS 50 20.60 +/- 0.22 0.000% * 0.4949% (0.93 0.02 0.02) = 0.000% HA ILE 119 - HA TRP 49 24.64 +/- 0.20 0.000% * 0.5251% (0.99 0.02 0.02) = 0.000% HA THR 118 - HA TRP 49 25.87 +/- 0.19 0.000% * 0.5251% (0.99 0.02 0.02) = 0.000% Distance limit 3.02 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 = 3.9, residual support = 70.5: * O T HB3 TRP 49 - HA TRP 49 2.44 +/- 0.02 99.543% * 98.5808% (0.84 3.90 70.53) = 99.998% kept T HB3 TRP 49 - HA CYS 50 6.00 +/- 0.03 0.449% * 0.4769% (0.79 0.02 2.12) = 0.002% HB3 PHE 59 - HA CYS 50 12.13 +/- 0.22 0.007% * 0.4572% (0.75 0.02 0.02) = 0.000% HB3 PHE 59 - HA TRP 49 17.34 +/- 0.20 0.001% * 0.4851% (0.80 0.02 0.02) = 0.000% Distance limit 2.94 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 = 3.61, residual support = 70.5: * O T HA TRP 49 - HB2 TRP 49 2.40 +/- 0.02 99.214% * 97.8405% (1.00 3.61 70.53) = 99.996% kept T HA CYS 50 - HB2 TRP 49 5.55 +/- 0.17 0.666% * 0.5133% (0.95 0.02 2.12) = 0.004% HA ALA 47 - HB2 TRP 49 7.43 +/- 0.18 0.117% * 0.1509% (0.28 0.02 15.60) = 0.000% T HA1 GLY 109 - HB2 TRP 49 13.79 +/- 0.51 0.003% * 0.5237% (0.97 0.02 0.02) = 0.000% HA CYS 21 - HB2 TRP 49 20.15 +/- 0.67 0.000% * 0.5133% (0.95 0.02 0.02) = 0.000% HA VAL 108 - HB2 TRP 49 17.71 +/- 0.81 0.001% * 0.1074% (0.20 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 TRP 49 31.02 +/- 0.26 0.000% * 0.3510% (0.65 0.02 0.02) = 0.000% Distance limit 3.27 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 = 70.5: * O T HB3 TRP 49 - HB2 TRP 49 1.75 +/- 0.00 100.000% * 99.3650% (0.84 3.00 70.53) = 100.000% kept HB3 PHE 59 - HB2 TRP 49 17.34 +/- 0.31 0.000% * 0.6350% (0.80 0.02 0.02) = 0.000% Distance limit 2.59 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 = 3.9, residual support = 70.5: * O T HA TRP 49 - HB3 TRP 49 2.44 +/- 0.02 99.306% * 97.9981% (0.84 3.90 70.53) = 99.997% kept T HA CYS 50 - HB3 TRP 49 6.00 +/- 0.03 0.448% * 0.4758% (0.79 0.02 2.12) = 0.002% HA ALA 47 - HB3 TRP 49 6.67 +/- 0.20 0.242% * 0.1399% (0.23 0.02 15.60) = 0.000% HA1 GLY 109 - HB3 TRP 49 14.03 +/- 0.53 0.003% * 0.4854% (0.81 0.02 0.02) = 0.000% HA CYS 21 - HB3 TRP 49 19.44 +/- 0.48 0.000% * 0.4758% (0.79 0.02 0.02) = 0.000% HA VAL 108 - HB3 TRP 49 17.81 +/- 0.87 0.001% * 0.0995% (0.17 0.02 0.02) = 0.000% HA LYS+ 102 - HB3 TRP 49 30.65 +/- 0.41 0.000% * 0.3254% (0.54 0.02 0.02) = 0.000% Distance limit 3.17 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 = 70.5: * O T HB2 TRP 49 - HB3 TRP 49 1.75 +/- 0.00 99.999% * 97.4885% (0.84 3.00 70.53) = 100.000% kept HA2 GLY 109 - HB3 TRP 49 14.70 +/- 0.75 0.000% * 0.5204% (0.67 0.02 0.02) = 0.000% HA ALA 84 - HB3 TRP 49 16.98 +/- 0.47 0.000% * 0.6148% (0.79 0.02 0.02) = 0.000% HA VAL 75 - HB3 TRP 49 14.89 +/- 0.13 0.000% * 0.0880% (0.11 0.02 0.02) = 0.000% HA ILE 119 - HB3 TRP 49 25.15 +/- 0.24 0.000% * 0.6442% (0.83 0.02 0.02) = 0.000% HA THR 118 - HB3 TRP 49 25.96 +/- 0.26 0.000% * 0.6442% (0.83 0.02 0.02) = 0.000% Distance limit 2.54 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 = 1.0, support = 1.56, residual support = 6.72: * O T QB CYS 50 - HA CYS 50 2.17 +/- 0.01 98.915% * 93.1420% (1.00 1.56 6.73) = 99.987% kept T QB CYS 50 - HA TRP 49 4.68 +/- 0.13 0.998% * 1.1219% (0.94 0.02 2.12) = 0.012% QE LYS+ 74 - HA CYS 50 8.59 +/- 1.03 0.035% * 1.1877% (1.00 0.02 0.02) = 0.000% HB3 ASP- 78 - HA TRP 49 8.52 +/- 0.54 0.030% * 0.3827% (0.32 0.02 0.02) = 0.000% HB3 ASP- 78 - HA CYS 50 9.09 +/- 0.43 0.019% * 0.4060% (0.34 0.02 0.02) = 0.000% QE LYS+ 74 - HA TRP 49 12.26 +/- 1.00 0.004% * 1.1194% (0.94 0.02 0.02) = 0.000% HB2 PHE 72 - HA CYS 50 17.01 +/- 0.75 0.000% * 0.4060% (0.34 0.02 0.02) = 0.000% HB2 PHE 72 - HA TRP 49 21.28 +/- 0.70 0.000% * 0.3827% (0.32 0.02 0.02) = 0.000% HB3 ASN 69 - HA CYS 50 27.77 +/- 0.45 0.000% * 0.9531% (0.80 0.02 0.02) = 0.000% HB3 ASN 69 - HA TRP 49 32.33 +/- 0.45 0.000% * 0.8984% (0.75 0.02 0.02) = 0.000% Distance limit 3.36 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 = 1.0, support = 1.56, residual support = 6.72: * O T HA CYS 50 - QB CYS 50 2.17 +/- 0.01 98.468% * 95.1573% (1.00 1.56 6.73) = 99.985% kept T HA TRP 49 - QB CYS 50 4.68 +/- 0.13 0.994% * 1.1504% (0.95 0.02 2.12) = 0.012% HA ALA 47 - QB CYS 50 5.21 +/- 0.19 0.528% * 0.5452% (0.45 0.02 3.69) = 0.003% HA1 GLY 109 - QB CYS 50 10.81 +/- 0.47 0.007% * 1.2134% (1.00 0.02 0.02) = 0.000% HA CYS 21 - QB CYS 50 13.89 +/- 0.47 0.001% * 0.9738% (0.80 0.02 0.02) = 0.000% HA VAL 108 - QB CYS 50 13.99 +/- 0.95 0.002% * 0.4148% (0.34 0.02 0.02) = 0.000% HA LYS+ 102 - QB CYS 50 24.34 +/- 0.38 0.000% * 0.5452% (0.45 0.02 0.02) = 0.000% Distance limit 3.57 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 = 7.08, residual support = 196.7: * O T HA PRO 52 - HD2 PRO 52 3.94 +/- 0.07 98.721% * 99.5276% (1.00 7.08 196.74) = 99.999% kept HA ALA 91 - HD2 PRO 52 8.48 +/- 0.64 1.134% * 0.0868% (0.31 0.02 0.02) = 0.001% HA LYS+ 111 - HD2 PRO 52 12.14 +/- 0.40 0.118% * 0.1819% (0.65 0.02 0.02) = 0.000% HA VAL 107 - HD2 PRO 52 16.04 +/- 0.56 0.023% * 0.0557% (0.20 0.02 0.02) = 0.000% HA TRP 27 - HD2 PRO 52 20.93 +/- 0.61 0.005% * 0.1480% (0.53 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.06 A, kept. Peak 494 (2.63, 3.98, 51.93 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.46, residual support = 196.7: * O T HB2 PRO 52 - HD2 PRO 52 3.91 +/- 0.11 99.978% * 99.7092% (1.00 6.46 196.74) = 100.000% kept HB2 ASP- 62 - HD2 PRO 52 17.47 +/- 0.75 0.013% * 0.1749% (0.57 0.02 0.02) = 0.000% T HG2 MET 96 - HD2 PRO 52 18.54 +/- 0.50 0.009% * 0.1159% (0.38 0.02 0.02) = 0.000% Distance limit 4.30 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 = 6.58, residual support = 196.7: * O T HB3 PRO 52 - HD2 PRO 52 3.94 +/- 0.20 89.278% * 98.2483% (1.00 6.58 196.74) = 99.988% kept HG2 PRO 93 - HD2 PRO 52 6.20 +/- 0.46 6.870% * 0.0921% (0.31 0.02 4.69) = 0.007% HG2 ARG+ 54 - HD2 PRO 52 6.79 +/- 0.28 3.705% * 0.1120% (0.38 0.02 0.02) = 0.005% HB3 GLN 90 - HD2 PRO 52 12.67 +/- 0.61 0.086% * 0.0591% (0.20 0.02 0.02) = 0.000% T QB LYS+ 81 - HD2 PRO 52 14.41 +/- 0.62 0.039% * 0.0461% (0.15 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 PRO 52 19.99 +/- 0.63 0.006% * 0.1690% (0.57 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 52 22.67 +/- 0.62 0.003% * 0.2677% (0.90 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 52 22.77 +/- 0.51 0.003% * 0.2282% (0.76 0.02 0.02) = 0.000% T HG LEU 123 - HD2 PRO 52 24.45 +/- 0.45 0.002% * 0.2985% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 PRO 52 20.66 +/- 0.55 0.005% * 0.1018% (0.34 0.02 0.02) = 0.000% HB ILE 103 - HD2 PRO 52 23.94 +/- 0.60 0.002% * 0.1227% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - HD2 PRO 52 27.90 +/- 0.99 0.001% * 0.1338% (0.45 0.02 0.02) = 0.000% T QB LYS+ 33 - HD2 PRO 52 25.21 +/- 0.64 0.001% * 0.0744% (0.25 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 52 25.37 +/- 0.54 0.001% * 0.0461% (0.15 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.03 A, kept. Peak 496 (2.32, 3.98, 51.93 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.58, residual support = 196.7: * O T HG2 PRO 52 - HD2 PRO 52 2.75 +/- 0.23 98.298% * 98.8226% (1.00 6.58 196.74) = 99.997% kept HG2 MET 92 - HD2 PRO 52 5.73 +/- 0.76 1.681% * 0.1943% (0.65 0.02 0.02) = 0.003% QG GLU- 114 - HD2 PRO 52 13.57 +/- 0.57 0.008% * 0.2181% (0.73 0.02 0.02) = 0.000% HB2 GLU- 79 - HD2 PRO 52 14.05 +/- 0.77 0.007% * 0.2405% (0.80 0.02 0.02) = 0.000% HB2 PRO 58 - HD2 PRO 52 13.97 +/- 0.55 0.007% * 0.0463% (0.15 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 52 27.53 +/- 0.61 0.000% * 0.2841% (0.95 0.02 0.02) = 0.000% HG3 GLU- 36 - HD2 PRO 52 33.98 +/- 0.76 0.000% * 0.1943% (0.65 0.02 0.02) = 0.000% Distance limit 3.32 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 = 6.54, residual support = 196.7: * O T HG3 PRO 52 - HD2 PRO 52 2.42 +/- 0.24 99.592% * 98.7893% (1.00 6.54 196.74) = 100.000% kept HB2 PRO 93 - HD2 PRO 52 6.09 +/- 0.52 0.403% * 0.0932% (0.31 0.02 4.69) = 0.000% T HG2 PRO 58 - HD2 PRO 52 12.88 +/- 0.47 0.005% * 0.3021% (1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 52 26.16 +/- 1.71 0.000% * 0.2994% (0.99 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 52 21.85 +/- 1.12 0.000% * 0.0466% (0.15 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 52 27.55 +/- 1.15 0.000% * 0.1134% (0.38 0.02 0.02) = 0.000% T QB GLN 32 - HD2 PRO 52 26.71 +/- 0.62 0.000% * 0.0598% (0.20 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 52 35.92 +/- 2.78 0.000% * 0.2961% (0.98 0.02 0.02) = 0.000% Distance limit 3.63 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 = 5.0, residual support = 196.7: * O T HB2 PRO 52 - HA PRO 52 2.73 +/- 0.00 99.997% * 99.6248% (1.00 5.00 196.74) = 100.000% kept HB2 ASP- 62 - HA PRO 52 16.38 +/- 0.50 0.002% * 0.2256% (0.57 0.02 0.02) = 0.000% T HG2 MET 96 - HA PRO 52 19.41 +/- 0.33 0.001% * 0.1496% (0.38 0.02 0.02) = 0.000% Distance limit 3.83 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 = 5.91, residual support = 196.7: * O T HB3 PRO 52 - HA PRO 52 2.30 +/- 0.00 98.311% * 98.0544% (1.00 5.91 196.74) = 99.998% kept HG2 ARG+ 54 - HA PRO 52 5.45 +/- 0.58 1.224% * 0.1244% (0.38 0.02 0.02) = 0.002% HG2 PRO 93 - HA PRO 52 5.65 +/- 0.20 0.462% * 0.1023% (0.31 0.02 4.69) = 0.000% HB3 GLN 90 - HA PRO 52 15.01 +/- 0.61 0.001% * 0.0656% (0.20 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 52 19.29 +/- 0.53 0.000% * 0.1877% (0.57 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 52 22.77 +/- 0.79 0.000% * 0.3316% (1.00 0.02 0.02) = 0.000% T QB LYS+ 81 - HA PRO 52 17.30 +/- 0.72 0.001% * 0.0512% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 52 23.49 +/- 0.44 0.000% * 0.2974% (0.90 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 52 20.27 +/- 0.30 0.000% * 0.1131% (0.34 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 52 23.94 +/- 0.50 0.000% * 0.2534% (0.76 0.02 0.02) = 0.000% HB ILE 103 - HA PRO 52 24.44 +/- 0.41 0.000% * 0.1363% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - HA PRO 52 27.74 +/- 0.76 0.000% * 0.1487% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 52 26.83 +/- 0.44 0.000% * 0.0827% (0.25 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 52 25.80 +/- 0.39 0.000% * 0.0512% (0.15 0.02 0.02) = 0.000% Distance limit 3.96 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 = 5.91, residual support = 196.7: * O T HG2 PRO 52 - HA PRO 52 3.88 +/- 0.00 90.205% * 98.6904% (1.00 5.91 196.74) = 99.976% kept HG2 MET 92 - HA PRO 52 5.97 +/- 0.98 9.594% * 0.2161% (0.65 0.02 0.02) = 0.023% QG GLU- 114 - HA PRO 52 11.97 +/- 0.53 0.109% * 0.2425% (0.73 0.02 0.02) = 0.000% HB2 PRO 58 - HA PRO 52 12.55 +/- 0.33 0.080% * 0.0515% (0.15 0.02 0.02) = 0.000% HB2 GLU- 79 - HA PRO 52 17.59 +/- 0.81 0.011% * 0.2675% (0.80 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 52 30.65 +/- 0.51 0.000% * 0.3160% (0.95 0.02 0.02) = 0.000% HG3 GLU- 36 - HA PRO 52 35.56 +/- 0.76 0.000% * 0.2161% (0.65 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.22 A, kept. Peak 503 (2.08, 4.51, 65.44 ppm): 8 chemical-shift based assignments, quality = 0.988, support = 0.0198, residual support = 194.4: * O T HG3 PRO 52 - HA PRO 52 3.97 +/- 0.00 96.664% * 19.9700% (1.00 0.02 196.74) = 98.788% kept HB2 PRO 93 - HA PRO 52 7.11 +/- 0.34 3.106% * 6.1637% (0.31 0.02 4.69) = 0.980% T HG2 PRO 58 - HA PRO 52 10.94 +/- 0.35 0.226% * 19.9700% (1.00 0.02 0.02) = 0.231% HB2 GLU- 14 - HA PRO 52 27.85 +/- 1.77 0.001% * 19.7933% (0.99 0.02 0.02) = 0.001% HB2 PRO 68 - HA PRO 52 27.61 +/- 1.10 0.001% * 7.4950% (0.38 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 52 24.94 +/- 1.06 0.002% * 3.0813% (0.15 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 52 37.46 +/- 2.50 0.000% * 19.5746% (0.98 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 52 28.63 +/- 0.45 0.001% * 3.9520% (0.20 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 20 structures by 0.78 A, eliminated. Peak unassigned. Peak 504 (3.98, 4.51, 65.44 ppm): 12 chemical-shift based assignments, quality = 0.999, support = 0.02, residual support = 196.5: * O T HD2 PRO 52 - HA PRO 52 3.94 +/- 0.07 99.801% * 15.7342% (1.00 0.02 196.74) = 99.863% kept HA SER 48 - HA PRO 52 11.49 +/- 0.21 0.163% * 11.4254% (0.73 0.02 0.02) = 0.119% HA ALA 88 - HA PRO 52 18.83 +/- 0.48 0.009% * 14.5245% (0.92 0.02 0.02) = 0.008% QB SER 85 - HA PRO 52 18.68 +/- 0.54 0.009% * 7.6587% (0.49 0.02 0.02) = 0.004% HA LYS+ 65 - HA PRO 52 21.65 +/- 0.39 0.004% * 8.9080% (0.57 0.02 0.02) = 0.002% HA VAL 18 - HA PRO 52 19.53 +/- 0.51 0.007% * 4.3747% (0.28 0.02 0.02) = 0.002% HA ALA 120 - HA PRO 52 21.95 +/- 0.43 0.003% * 3.1138% (0.20 0.02 0.02) = 0.001% HA2 GLY 16 - HA PRO 52 25.66 +/- 0.78 0.001% * 7.6587% (0.49 0.02 0.02) = 0.001% HB2 SER 82 - HA PRO 52 24.19 +/- 0.57 0.002% * 5.3671% (0.34 0.02 0.02) = 0.001% HA GLN 32 - HA PRO 52 31.61 +/- 0.49 0.000% * 14.8839% (0.95 0.02 0.02) = 0.000% HA GLU- 29 - HA PRO 52 30.05 +/- 0.46 0.001% * 3.9234% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HA PRO 52 32.01 +/- 0.44 0.000% * 2.4277% (0.15 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 20 structures by 0.66 A, eliminated. Peak unassigned. Peak 505 (4.51, 2.63, 32.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 196.7: * O T HA PRO 52 - HB2 PRO 52 2.73 +/- 0.00 99.602% * 99.0230% (1.00 5.00 196.74) = 99.999% kept HA LYS+ 111 - HB2 PRO 52 8.31 +/- 0.36 0.131% * 0.2562% (0.65 0.02 0.02) = 0.000% HA ALA 91 - HB2 PRO 52 8.63 +/- 0.67 0.115% * 0.1223% (0.31 0.02 0.02) = 0.000% HA VAL 107 - HG2 MET 96 8.57 +/- 0.71 0.120% * 0.0230% (0.06 0.02 0.02) = 0.000% HA TRP 27 - HG2 MET 96 12.21 +/- 0.79 0.014% * 0.0612% (0.15 0.02 0.02) = 0.000% HA VAL 107 - HB2 PRO 52 12.83 +/- 0.45 0.010% * 0.0784% (0.20 0.02 0.02) = 0.000% HA LYS+ 111 - HG2 MET 96 15.64 +/- 0.60 0.003% * 0.0753% (0.19 0.02 0.02) = 0.000% HA ALA 91 - HG2 MET 96 14.44 +/- 0.60 0.005% * 0.0359% (0.09 0.02 0.02) = 0.000% HA TRP 27 - HB2 PRO 52 21.24 +/- 0.46 0.000% * 0.2084% (0.53 0.02 0.02) = 0.000% T HA PRO 52 - HG2 MET 96 19.41 +/- 0.33 0.001% * 0.1164% (0.29 0.02 0.02) = 0.000% Distance limit 3.15 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 = 5.91, residual support = 196.7: * O T HB3 PRO 52 - HB2 PRO 52 1.75 +/- 0.00 96.007% * 97.4028% (1.00 5.91 196.74) = 99.996% kept HG2 PRO 93 - HB2 PRO 52 3.18 +/- 0.33 3.297% * 0.1017% (0.31 0.02 4.69) = 0.004% HG12 ILE 103 - HG2 MET 96 4.36 +/- 0.50 0.548% * 0.0868% (0.26 0.02 9.41) = 0.001% HG2 ARG+ 54 - HB2 PRO 52 7.53 +/- 0.60 0.022% * 0.1236% (0.38 0.02 0.02) = 0.000% HB ILE 103 - HG2 MET 96 6.01 +/- 0.34 0.064% * 0.0398% (0.12 0.02 9.41) = 0.000% HB VAL 41 - HG2 MET 96 7.68 +/- 1.52 0.028% * 0.0739% (0.22 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 MET 96 7.22 +/- 0.78 0.026% * 0.0330% (0.10 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 MET 96 9.13 +/- 0.40 0.005% * 0.0149% (0.05 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 52 12.89 +/- 0.62 0.001% * 0.0652% (0.20 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 52 18.19 +/- 0.59 0.000% * 0.1865% (0.57 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 MET 96 13.92 +/- 0.29 0.000% * 0.0299% (0.09 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 52 15.61 +/- 0.72 0.000% * 0.0508% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 52 20.80 +/- 0.43 0.000% * 0.2954% (0.90 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 MET 96 15.77 +/- 0.57 0.000% * 0.0548% (0.17 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 MET 96 13.39 +/- 0.88 0.001% * 0.0191% (0.06 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 52 17.91 +/- 0.31 0.000% * 0.1124% (0.34 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 52 21.55 +/- 0.77 0.000% * 0.3294% (1.00 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 MET 96 18.00 +/- 0.41 0.000% * 0.0968% (0.29 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 52 21.50 +/- 0.58 0.000% * 0.2517% (0.76 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 MET 96 14.68 +/- 0.59 0.000% * 0.0241% (0.07 0.02 0.02) = 0.000% HG LEU 123 - HG2 MET 96 18.78 +/- 0.73 0.000% * 0.0968% (0.29 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 MET 96 14.29 +/- 0.68 0.000% * 0.0149% (0.05 0.02 0.02) = 0.000% HB ILE 103 - HB2 PRO 52 21.77 +/- 0.41 0.000% * 0.1354% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 MET 96 19.95 +/- 1.42 0.000% * 0.0434% (0.13 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 PRO 52 26.29 +/- 0.86 0.000% * 0.1477% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 52 24.93 +/- 0.46 0.000% * 0.0821% (0.25 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 52 23.47 +/- 0.40 0.000% * 0.0508% (0.15 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 MET 96 22.83 +/- 0.63 0.000% * 0.0363% (0.11 0.02 0.02) = 0.000% Distance limit 2.61 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 = 0.999, support = 5.91, residual support = 196.6: * O T HG2 PRO 52 - HB2 PRO 52 2.80 +/- 0.00 79.419% * 98.2163% (1.00 5.91 196.74) = 99.943% kept HG2 MET 92 - HB2 PRO 52 4.00 +/- 1.11 20.502% * 0.2150% (0.65 0.02 0.02) = 0.056% QG GLU- 114 - HB2 PRO 52 10.30 +/- 0.54 0.034% * 0.2414% (0.73 0.02 0.02) = 0.000% QG GLU- 114 - HG2 MET 96 11.11 +/- 0.71 0.023% * 0.0709% (0.21 0.02 0.02) = 0.000% HB2 GLU- 79 - HB2 PRO 52 16.02 +/- 0.87 0.003% * 0.2662% (0.80 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PRO 52 12.43 +/- 0.44 0.011% * 0.0513% (0.15 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 MET 96 16.38 +/- 1.22 0.002% * 0.0782% (0.24 0.02 0.02) = 0.000% HG2 MET 92 - HG2 MET 96 15.68 +/- 0.66 0.003% * 0.0632% (0.19 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 MET 96 17.44 +/- 0.43 0.001% * 0.0976% (0.29 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 MET 96 19.90 +/- 0.86 0.001% * 0.0924% (0.28 0.02 0.02) = 0.000% HG3 GLU- 36 - HG2 MET 96 19.90 +/- 0.65 0.001% * 0.0632% (0.19 0.02 0.02) = 0.000% HG3 GLU- 25 - HB2 PRO 52 28.61 +/- 0.50 0.000% * 0.3144% (0.95 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 MET 96 19.53 +/- 0.36 0.001% * 0.0151% (0.05 0.02 0.02) = 0.000% HG3 GLU- 36 - HB2 PRO 52 33.30 +/- 0.73 0.000% * 0.2150% (0.65 0.02 0.02) = 0.000% Distance limit 3.22 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 = 5.98, residual support = 196.7: * O T HG3 PRO 52 - HB2 PRO 52 2.31 +/- 0.00 98.567% * 98.2001% (1.00 5.98 196.74) = 99.998% kept HB2 PRO 93 - HB2 PRO 52 4.82 +/- 0.42 1.415% * 0.1014% (0.31 0.02 4.69) = 0.001% T HG2 PRO 58 - HB2 PRO 52 10.65 +/- 0.46 0.011% * 0.3285% (1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 MET 96 13.00 +/- 0.22 0.003% * 0.0298% (0.09 0.02 0.02) = 0.000% T HG3 PRO 52 - HG2 MET 96 16.49 +/- 0.33 0.001% * 0.0965% (0.29 0.02 0.02) = 0.000% T HG2 PRO 58 - HG2 MET 96 18.27 +/- 0.42 0.000% * 0.0965% (0.29 0.02 0.02) = 0.000% QB GLN 32 - HG2 MET 96 15.13 +/- 0.65 0.001% * 0.0191% (0.06 0.02 0.02) = 0.000% HB VAL 24 - HG2 MET 96 15.15 +/- 1.11 0.001% * 0.0149% (0.05 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 52 26.58 +/- 1.70 0.000% * 0.3256% (0.99 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 MET 96 22.18 +/- 1.40 0.000% * 0.0957% (0.29 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 MET 96 20.31 +/- 0.66 0.000% * 0.0362% (0.11 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 52 26.22 +/- 1.02 0.000% * 0.1233% (0.38 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 52 22.79 +/- 1.07 0.000% * 0.0507% (0.15 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 52 26.58 +/- 0.47 0.000% * 0.0650% (0.20 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 52 36.36 +/- 2.36 0.000% * 0.3220% (0.98 0.02 0.02) = 0.000% HG2 MET 11 - HG2 MET 96 31.29 +/- 2.03 0.000% * 0.0946% (0.29 0.02 0.02) = 0.000% Distance limit 3.08 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 = 6.46, residual support = 196.7: * O T HD2 PRO 52 - HB2 PRO 52 3.91 +/- 0.11 99.101% * 97.8115% (1.00 6.46 196.74) = 99.999% kept HA SER 48 - HB2 PRO 52 11.04 +/- 0.33 0.206% * 0.2200% (0.73 0.02 0.02) = 0.000% HA ALA 88 - HG2 MET 96 10.19 +/- 0.63 0.337% * 0.0822% (0.27 0.02 0.02) = 0.000% HA ALA 88 - HB2 PRO 52 16.33 +/- 0.50 0.019% * 0.2797% (0.92 0.02 0.02) = 0.000% QB SER 85 - HG2 MET 96 12.06 +/- 0.62 0.121% * 0.0433% (0.14 0.02 0.02) = 0.000% QB SER 85 - HB2 PRO 52 16.66 +/- 0.54 0.017% * 0.1475% (0.49 0.02 0.02) = 0.000% HA GLN 32 - HG2 MET 96 15.34 +/- 0.70 0.029% * 0.0842% (0.28 0.02 0.02) = 0.000% HA VAL 18 - HG2 MET 96 14.41 +/- 0.69 0.042% * 0.0247% (0.08 0.02 0.02) = 0.000% HA VAL 18 - HB2 PRO 52 17.97 +/- 0.56 0.011% * 0.0842% (0.28 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PRO 52 20.59 +/- 0.43 0.005% * 0.1716% (0.57 0.02 0.02) = 0.000% HB2 SER 82 - HG2 MET 96 15.53 +/- 0.71 0.026% * 0.0304% (0.10 0.02 0.02) = 0.000% T HD2 PRO 52 - HG2 MET 96 18.54 +/- 0.50 0.009% * 0.0890% (0.29 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 MET 96 18.92 +/- 0.75 0.008% * 0.0504% (0.17 0.02 0.02) = 0.000% HA SER 48 - HG2 MET 96 19.71 +/- 0.36 0.006% * 0.0646% (0.21 0.02 0.02) = 0.000% HA GLU- 29 - HG2 MET 96 16.71 +/- 0.80 0.017% * 0.0222% (0.07 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PRO 52 22.01 +/- 0.55 0.003% * 0.1034% (0.34 0.02 0.02) = 0.000% HA ALA 120 - HB2 PRO 52 20.60 +/- 0.44 0.005% * 0.0600% (0.20 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PRO 52 24.41 +/- 0.75 0.002% * 0.1475% (0.49 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 MET 96 20.20 +/- 1.17 0.006% * 0.0433% (0.14 0.02 0.02) = 0.000% HA ALA 120 - HG2 MET 96 17.45 +/- 0.67 0.013% * 0.0176% (0.06 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 MET 96 17.26 +/- 0.64 0.014% * 0.0137% (0.05 0.02 0.02) = 0.000% HA GLN 32 - HB2 PRO 52 29.21 +/- 0.49 0.001% * 0.2866% (0.95 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PRO 52 27.85 +/- 0.46 0.001% * 0.0756% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 PRO 52 29.80 +/- 0.46 0.001% * 0.0468% (0.15 0.02 0.02) = 0.000% Distance limit 4.86 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 = 5.91, residual support = 196.7: * O T HA PRO 52 - HB3 PRO 52 2.30 +/- 0.00 99.877% * 99.3326% (1.00 5.91 196.74) = 100.000% kept HA LYS+ 111 - HB3 PRO 52 8.78 +/- 0.48 0.035% * 0.2173% (0.65 0.02 0.02) = 0.000% HA ALA 91 - HB3 PRO 52 8.62 +/- 0.62 0.041% * 0.1037% (0.31 0.02 0.02) = 0.000% HA ALA 91 - QB LYS+ 81 8.93 +/- 0.99 0.040% * 0.0119% (0.04 0.02 0.02) = 0.000% HA VAL 107 - HB3 PRO 52 13.85 +/- 0.49 0.002% * 0.0665% (0.20 0.02 0.02) = 0.000% HA TRP 27 - QB LYS+ 81 12.61 +/- 0.60 0.004% * 0.0203% (0.06 0.02 0.02) = 0.000% T HA PRO 52 - QB LYS+ 81 17.30 +/- 0.72 0.001% * 0.0385% (0.11 0.02 0.02) = 0.000% HA TRP 27 - HB3 PRO 52 22.61 +/- 0.49 0.000% * 0.1767% (0.53 0.02 0.02) = 0.000% HA LYS+ 111 - QB LYS+ 81 19.96 +/- 0.77 0.000% * 0.0249% (0.07 0.02 0.02) = 0.000% HA VAL 107 - QB LYS+ 81 17.95 +/- 0.53 0.000% * 0.0076% (0.02 0.02 0.02) = 0.000% Distance limit 3.68 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 = 5.91, residual support = 196.7: * O T HB2 PRO 52 - HB3 PRO 52 1.75 +/- 0.00 99.999% * 99.6079% (1.00 5.91 196.74) = 100.000% kept HB2 ASP- 62 - HB3 PRO 52 16.99 +/- 0.58 0.000% * 0.1907% (0.57 0.02 0.02) = 0.000% T HG2 MET 96 - HB3 PRO 52 18.00 +/- 0.41 0.000% * 0.1264% (0.38 0.02 0.02) = 0.000% T HB2 PRO 52 - QB LYS+ 81 15.61 +/- 0.72 0.000% * 0.0386% (0.11 0.02 0.02) = 0.000% T HG2 MET 96 - QB LYS+ 81 14.29 +/- 0.68 0.000% * 0.0145% (0.04 0.02 0.02) = 0.000% HB2 ASP- 62 - QB LYS+ 81 23.59 +/- 0.32 0.000% * 0.0219% (0.06 0.02 0.02) = 0.000% Distance limit 2.79 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 = 5.99, residual support = 196.7: * O T HG2 PRO 52 - HB3 PRO 52 2.31 +/- 0.00 90.188% * 98.5257% (1.00 6.00 196.74) = 99.977% kept HG2 MET 92 - HB3 PRO 52 3.80 +/- 1.06 9.653% * 0.2126% (0.65 0.02 0.02) = 0.023% HB2 GLU- 79 - QB LYS+ 81 6.81 +/- 0.29 0.141% * 0.0302% (0.09 0.02 1.54) = 0.000% QG GLU- 114 - HB3 PRO 52 11.00 +/- 0.54 0.008% * 0.2387% (0.73 0.02 0.02) = 0.000% HB2 GLU- 79 - HB3 PRO 52 16.82 +/- 0.87 0.001% * 0.2632% (0.80 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 PRO 52 13.81 +/- 0.43 0.002% * 0.0507% (0.15 0.02 0.02) = 0.000% HG2 MET 92 - QB LYS+ 81 13.59 +/- 1.20 0.003% * 0.0244% (0.07 0.02 0.02) = 0.000% T HG2 PRO 52 - QB LYS+ 81 14.02 +/- 0.76 0.002% * 0.0377% (0.11 0.02 0.02) = 0.000% HG3 GLU- 25 - QB LYS+ 81 13.99 +/- 0.79 0.002% * 0.0357% (0.11 0.02 0.02) = 0.000% QG GLU- 114 - QB LYS+ 81 17.74 +/- 0.70 0.000% * 0.0274% (0.08 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 52 29.70 +/- 0.55 0.000% * 0.3109% (0.95 0.02 0.02) = 0.000% HG3 GLU- 36 - HB3 PRO 52 34.89 +/- 0.71 0.000% * 0.2126% (0.65 0.02 0.02) = 0.000% HG3 GLU- 36 - QB LYS+ 81 25.17 +/- 0.76 0.000% * 0.0244% (0.07 0.02 0.02) = 0.000% T HB2 PRO 58 - QB LYS+ 81 23.12 +/- 0.38 0.000% * 0.0058% (0.02 0.02 0.02) = 0.000% Distance limit 3.41 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 = 5.98, residual support = 196.7: * O T HG3 PRO 52 - HB3 PRO 52 2.96 +/- 0.00 98.649% * 98.4902% (1.00 5.98 196.74) = 99.999% kept T HB2 PRO 93 - HB3 PRO 52 6.41 +/- 0.42 1.044% * 0.1017% (0.31 0.02 4.69) = 0.001% T HG2 PRO 58 - HB3 PRO 52 11.98 +/- 0.47 0.023% * 0.3295% (1.00 0.02 0.02) = 0.000% HB VAL 24 - QB LYS+ 81 8.30 +/- 0.99 0.259% * 0.0058% (0.02 0.02 0.02) = 0.000% T HG3 PRO 52 - QB LYS+ 81 13.87 +/- 0.68 0.010% * 0.0378% (0.11 0.02 0.02) = 0.000% HB2 PRO 93 - QB LYS+ 81 13.53 +/- 0.59 0.011% * 0.0117% (0.04 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 52 28.20 +/- 1.72 0.000% * 0.3266% (0.99 0.02 0.02) = 0.000% T HG2 PRO 58 - QB LYS+ 81 22.42 +/- 0.46 0.001% * 0.0378% (0.11 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 52 23.73 +/- 1.10 0.000% * 0.0508% (0.15 0.02 0.02) = 0.000% QB GLN 32 - QB LYS+ 81 17.46 +/- 0.65 0.002% * 0.0075% (0.02 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 52 27.94 +/- 1.02 0.000% * 0.1237% (0.38 0.02 0.02) = 0.000% HB2 GLU- 14 - QB LYS+ 81 23.50 +/- 1.20 0.000% * 0.0375% (0.11 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 52 27.87 +/- 0.50 0.000% * 0.0652% (0.20 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 52 37.96 +/- 2.43 0.000% * 0.3230% (0.98 0.02 0.02) = 0.000% HG2 MET 11 - QB LYS+ 81 31.79 +/- 2.79 0.000% * 0.0371% (0.11 0.02 0.02) = 0.000% HB2 PRO 68 - QB LYS+ 81 27.83 +/- 0.74 0.000% * 0.0142% (0.04 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 516 (3.98, 1.84, 32.81 ppm): 24 chemical-shift based assignments, quality = 0.947, support = 0.0198, residual support = 185.8: * O T HD2 PRO 52 - HB3 PRO 52 3.94 +/- 0.20 47.743% * 14.1151% (1.00 0.02 196.74) = 94.416% kept QB SER 85 - QB LYS+ 81 4.06 +/- 0.29 40.755% * 0.7881% (0.06 0.02 0.02) = 4.500% kept HB2 SER 82 - QB LYS+ 81 5.26 +/- 0.61 10.883% * 0.5523% (0.04 0.02 13.08) = 0.842% HA SER 48 - HB3 PRO 52 11.49 +/- 0.37 0.077% * 10.2496% (0.73 0.02 0.02) = 0.111% HA ALA 88 - QB LYS+ 81 8.75 +/- 0.39 0.394% * 1.4947% (0.11 0.02 0.02) = 0.082% HA ALA 88 - HB3 PRO 52 16.75 +/- 0.47 0.008% * 13.0298% (0.92 0.02 0.02) = 0.015% HA SER 48 - QB LYS+ 81 11.48 +/- 0.81 0.085% * 1.1757% (0.08 0.02 0.02) = 0.014% QB SER 85 - HB3 PRO 52 17.00 +/- 0.56 0.007% * 6.8705% (0.49 0.02 0.02) = 0.007% T HD2 PRO 52 - QB LYS+ 81 14.41 +/- 0.62 0.020% * 1.6192% (0.11 0.02 0.02) = 0.005% HA VAL 18 - HB3 PRO 52 19.67 +/- 0.56 0.003% * 3.9245% (0.28 0.02 0.02) = 0.002% HA LYS+ 65 - HB3 PRO 52 22.29 +/- 0.42 0.001% * 7.9913% (0.57 0.02 0.02) = 0.002% HB2 SER 82 - HB3 PRO 52 22.63 +/- 0.59 0.001% * 4.8148% (0.34 0.02 0.02) = 0.001% T HA GLN 32 - QB LYS+ 81 19.65 +/- 0.56 0.003% * 1.5317% (0.11 0.02 0.02) = 0.001% HA ALA 120 - HB3 PRO 52 21.96 +/- 0.50 0.002% * 2.7934% (0.20 0.02 0.02) = 0.001% HA2 GLY 16 - HB3 PRO 52 26.13 +/- 0.75 0.001% * 6.8705% (0.49 0.02 0.02) = 0.001% T HA GLU- 29 - QB LYS+ 81 16.98 +/- 0.54 0.007% * 0.4037% (0.03 0.02 0.02) = 0.000% T HA GLN 32 - HB3 PRO 52 30.66 +/- 0.51 0.000% * 13.3523% (0.95 0.02 0.02) = 0.000% HA VAL 18 - QB LYS+ 81 18.54 +/- 0.37 0.004% * 0.4502% (0.03 0.02 0.02) = 0.000% T HA GLU- 29 - HB3 PRO 52 29.23 +/- 0.48 0.000% * 3.5196% (0.25 0.02 0.02) = 0.000% HA LYS+ 65 - QB LYS+ 81 24.74 +/- 0.42 0.001% * 0.9167% (0.06 0.02 0.02) = 0.000% HA2 GLY 16 - QB LYS+ 81 25.32 +/- 0.44 0.001% * 0.7881% (0.06 0.02 0.02) = 0.000% T HA LYS+ 33 - HB3 PRO 52 31.38 +/- 0.48 0.000% * 2.1779% (0.15 0.02 0.02) = 0.000% T HA LYS+ 33 - QB LYS+ 81 21.97 +/- 0.55 0.002% * 0.2498% (0.02 0.02 0.02) = 0.000% HA ALA 120 - QB LYS+ 81 27.71 +/- 0.46 0.000% * 0.3204% (0.02 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 8 structures by 0.25 A, eliminated. Peak unassigned. Peak 517 (4.51, 2.32, 28.73 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 196.7: * O T HA PRO 52 - HG2 PRO 52 3.88 +/- 0.00 96.022% * 99.4348% (1.00 5.91 196.74) = 99.995% kept HA ALA 91 - HG2 PRO 52 6.85 +/- 0.54 3.664% * 0.1039% (0.31 0.02 0.02) = 0.004% HA LYS+ 111 - HG2 PRO 52 10.42 +/- 0.53 0.272% * 0.2177% (0.65 0.02 0.02) = 0.001% HA VAL 107 - HG2 PRO 52 14.36 +/- 0.51 0.038% * 0.0666% (0.20 0.02 0.02) = 0.000% HA TRP 27 - HG2 PRO 52 21.24 +/- 0.53 0.004% * 0.1771% (0.53 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 518 (2.63, 2.32, 28.73 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.91, residual support = 196.7: * O T HB2 PRO 52 - HG2 PRO 52 2.80 +/- 0.00 99.997% * 99.6824% (1.00 5.91 196.74) = 100.000% kept HB2 ASP- 62 - HG2 PRO 52 17.87 +/- 0.55 0.002% * 0.1910% (0.57 0.02 0.02) = 0.000% T HG2 MET 96 - HG2 PRO 52 17.44 +/- 0.43 0.002% * 0.1266% (0.38 0.02 0.02) = 0.000% Distance limit 3.29 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 = 6.0, residual support = 196.7: * O T HB3 PRO 52 - HG2 PRO 52 2.31 +/- 0.00 98.963% * 98.0802% (1.00 6.00 196.74) = 99.999% kept HG2 PRO 93 - HG2 PRO 52 5.15 +/- 0.51 0.984% * 0.1010% (0.31 0.02 4.69) = 0.001% HG2 ARG+ 54 - HG2 PRO 52 8.51 +/- 0.44 0.043% * 0.1228% (0.38 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 52 11.29 +/- 0.56 0.008% * 0.0648% (0.20 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 52 14.02 +/- 0.76 0.002% * 0.0505% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 52 21.47 +/- 0.43 0.000% * 0.2934% (0.90 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 52 20.29 +/- 0.55 0.000% * 0.1852% (0.57 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 52 19.57 +/- 0.35 0.000% * 0.1116% (0.34 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 52 22.43 +/- 0.61 0.000% * 0.2500% (0.76 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 52 24.14 +/- 0.76 0.000% * 0.3272% (1.00 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 52 22.54 +/- 0.43 0.000% * 0.1345% (0.41 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 52 25.53 +/- 0.51 0.000% * 0.0816% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 52 28.34 +/- 0.86 0.000% * 0.1467% (0.45 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 52 24.32 +/- 0.41 0.000% * 0.0505% (0.15 0.02 0.02) = 0.000% Distance limit 3.10 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 = 5.97, residual support = 196.7: * O T HG3 PRO 52 - HG2 PRO 52 1.75 +/- 0.00 99.925% * 98.6759% (1.00 5.97 196.74) = 100.000% kept HB2 PRO 93 - HG2 PRO 52 5.90 +/- 0.39 0.074% * 0.1020% (0.31 0.02 4.69) = 0.000% T HG2 PRO 58 - HG2 PRO 52 13.32 +/- 0.41 0.001% * 0.3304% (1.00 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 52 27.50 +/- 1.73 0.000% * 0.3275% (0.99 0.02 0.02) = 0.000% HB VAL 24 - HG2 PRO 52 21.88 +/- 1.10 0.000% * 0.0510% (0.15 0.02 0.02) = 0.000% HB2 PRO 68 - HG2 PRO 52 28.16 +/- 1.03 0.000% * 0.1240% (0.38 0.02 0.02) = 0.000% QB GLN 32 - HG2 PRO 52 26.82 +/- 0.54 0.000% * 0.0654% (0.20 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 52 37.36 +/- 2.52 0.000% * 0.3239% (0.98 0.02 0.02) = 0.000% Distance limit 2.49 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 = 6.58, residual support = 196.7: * O T HD2 PRO 52 - HG2 PRO 52 2.75 +/- 0.23 99.932% * 98.3987% (1.00 6.58 196.74) = 100.000% kept HA SER 48 - HG2 PRO 52 9.62 +/- 0.45 0.059% * 0.2171% (0.73 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 52 15.48 +/- 0.47 0.004% * 0.2760% (0.92 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 52 15.38 +/- 0.54 0.004% * 0.1455% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 52 19.19 +/- 0.61 0.001% * 0.0831% (0.28 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 52 20.68 +/- 0.60 0.001% * 0.1020% (0.34 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 52 22.57 +/- 0.45 0.000% * 0.1693% (0.57 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 52 26.04 +/- 0.74 0.000% * 0.1455% (0.49 0.02 0.02) = 0.000% HA GLN 32 - HG2 PRO 52 29.60 +/- 0.54 0.000% * 0.2828% (0.95 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 52 23.15 +/- 0.46 0.000% * 0.0592% (0.20 0.02 0.02) = 0.000% HA GLU- 29 - HG2 PRO 52 27.87 +/- 0.52 0.000% * 0.0746% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 PRO 52 30.48 +/- 0.52 0.000% * 0.0461% (0.15 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.984, support = 0.0197, residual support = 193.6: * O T HA PRO 52 - HG3 PRO 52 3.97 +/- 0.00 95.812% * 20.6233% (1.00 0.02 196.74) = 98.390% kept HA ALA 91 - HG3 PRO 52 7.22 +/- 0.61 3.198% * 6.3653% (0.31 0.02 0.02) = 1.014% HA LYS+ 111 - HG3 PRO 52 10.27 +/- 0.41 0.331% * 13.3413% (0.65 0.02 0.02) = 0.220% T HA PRO 52 - HG2 PRO 58 10.94 +/- 0.35 0.224% * 16.6961% (0.81 0.02 0.02) = 0.186% HA LYS+ 111 - HG2 PRO 58 10.44 +/- 0.43 0.302% * 10.8008% (0.52 0.02 0.02) = 0.162% HA VAL 107 - HG3 PRO 52 13.74 +/- 0.46 0.057% * 4.0813% (0.20 0.02 0.02) = 0.012% HA VAL 107 - HG2 PRO 58 13.80 +/- 0.43 0.056% * 3.3041% (0.16 0.02 0.02) = 0.009% HA TRP 27 - HG3 PRO 52 19.94 +/- 0.49 0.006% * 10.8504% (0.53 0.02 0.02) = 0.003% HA ALA 91 - HG2 PRO 58 18.02 +/- 0.51 0.011% * 5.1532% (0.25 0.02 0.02) = 0.003% HA TRP 27 - HG2 PRO 58 22.59 +/- 0.30 0.003% * 8.7842% (0.43 0.02 0.02) = 0.001% Distance limit 3.68 A violated in 0 structures by 0.29 A, kept. Peak 524 (2.63, 2.08, 28.73 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 196.7: * O T HB2 PRO 52 - HG3 PRO 52 2.31 +/- 0.00 99.740% * 99.1662% (1.00 5.98 196.74) = 100.000% kept HB2 ASP- 62 - HG2 PRO 58 6.34 +/- 0.33 0.247% * 0.1521% (0.46 0.02 0.02) = 0.000% T HB2 PRO 52 - HG2 PRO 58 10.65 +/- 0.46 0.011% * 0.2686% (0.81 0.02 0.02) = 0.000% HB2 ASP- 62 - HG3 PRO 52 16.38 +/- 0.53 0.001% * 0.1878% (0.57 0.02 0.02) = 0.000% T HG2 MET 96 - HG3 PRO 52 16.49 +/- 0.33 0.001% * 0.1245% (0.38 0.02 0.02) = 0.000% T HG2 MET 96 - HG2 PRO 58 18.27 +/- 0.42 0.000% * 0.1008% (0.30 0.02 0.02) = 0.000% Distance limit 3.41 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 = 1.0, support = 5.98, residual support = 196.7: * O T HB3 PRO 52 - HG3 PRO 52 2.96 +/- 0.00 84.790% * 96.3175% (1.00 5.98 196.74) = 99.981% kept T HG2 PRO 93 - HG3 PRO 52 4.09 +/- 0.45 14.738% * 0.0995% (0.31 0.02 4.69) = 0.018% HG2 ARG+ 54 - HG3 PRO 52 8.04 +/- 0.38 0.226% * 0.1209% (0.38 0.02 0.02) = 0.000% QB LYS+ 66 - HG2 PRO 58 10.46 +/- 0.48 0.045% * 0.1477% (0.46 0.02 0.02) = 0.000% T HG2 PRO 93 - HG2 PRO 58 9.54 +/- 0.42 0.078% * 0.0805% (0.25 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 PRO 58 11.98 +/- 0.47 0.019% * 0.2609% (0.81 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 10.56 +/- 0.40 0.042% * 0.0979% (0.30 0.02 0.02) = 0.000% HG LEU 123 - HG2 PRO 58 13.11 +/- 0.73 0.012% * 0.2609% (0.81 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 11.44 +/- 0.57 0.027% * 0.0638% (0.20 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 13.87 +/- 0.68 0.009% * 0.0497% (0.15 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 15.79 +/- 0.47 0.004% * 0.0890% (0.28 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 52 18.92 +/- 0.51 0.001% * 0.1824% (0.57 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 52 20.59 +/- 0.42 0.001% * 0.2890% (0.90 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 PRO 58 18.57 +/- 0.78 0.001% * 0.1170% (0.36 0.02 0.02) = 0.000% HB VAL 41 - HG2 PRO 58 20.28 +/- 0.35 0.001% * 0.1994% (0.62 0.02 0.02) = 0.000% HB VAL 41 - HG3 PRO 52 21.10 +/- 0.53 0.001% * 0.2463% (0.76 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 18.53 +/- 0.31 0.001% * 0.1099% (0.34 0.02 0.02) = 0.000% HG LEU 123 - HG3 PRO 52 22.92 +/- 0.70 0.000% * 0.3222% (1.00 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 PRO 58 21.86 +/- 0.54 0.001% * 0.2340% (0.73 0.02 0.02) = 0.000% HB ILE 103 - HG3 PRO 52 21.77 +/- 0.41 0.001% * 0.1325% (0.41 0.02 0.02) = 0.000% HB ILE 103 - HG2 PRO 58 22.69 +/- 0.44 0.000% * 0.1073% (0.33 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 21.35 +/- 0.63 0.001% * 0.0516% (0.16 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 23.22 +/- 0.50 0.000% * 0.0651% (0.20 0.02 0.02) = 0.000% HG3 PRO 68 - HG3 PRO 52 26.71 +/- 0.82 0.000% * 0.1445% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 24.20 +/- 0.48 0.000% * 0.0804% (0.25 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 22.42 +/- 0.46 0.000% * 0.0403% (0.12 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 PRO 52 23.49 +/- 0.38 0.000% * 0.0497% (0.15 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 PRO 58 22.92 +/- 0.53 0.000% * 0.0403% (0.12 0.02 0.02) = 0.000% Distance limit 2.78 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 = 0.996, support = 5.95, residual support = 196.0: * O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 94.322% * 90.1144% (1.00 5.97 196.74) = 99.635% kept O T HB2 PRO 58 - HG2 PRO 58 2.96 +/- 0.00 4.093% * 7.5381% (0.12 4.00 135.32) = 0.362% HG2 MET 92 - HG3 PRO 52 3.96 +/- 0.83 1.580% * 0.1952% (0.65 0.02 0.02) = 0.004% QG GLU- 114 - HG2 PRO 58 10.79 +/- 0.79 0.002% * 0.1774% (0.59 0.02 0.02) = 0.000% QG GLU- 114 - HG3 PRO 52 11.64 +/- 0.56 0.001% * 0.2191% (0.73 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 PRO 58 13.32 +/- 0.41 0.001% * 0.2443% (0.81 0.02 0.02) = 0.000% HB2 GLU- 79 - HG3 PRO 52 13.94 +/- 0.85 0.000% * 0.2416% (0.80 0.02 0.02) = 0.000% HG2 MET 92 - HG2 PRO 58 13.89 +/- 0.96 0.000% * 0.1580% (0.52 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 13.50 +/- 0.37 0.000% * 0.0466% (0.15 0.02 0.02) = 0.000% HB2 GLU- 79 - HG2 PRO 58 21.49 +/- 0.78 0.000% * 0.1956% (0.65 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 26.89 +/- 0.54 0.000% * 0.2854% (0.95 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 31.51 +/- 0.30 0.000% * 0.2311% (0.77 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG2 PRO 58 30.88 +/- 1.07 0.000% * 0.1580% (0.52 0.02 0.02) = 0.000% T HG3 GLU- 36 - HG3 PRO 52 32.65 +/- 0.68 0.000% * 0.1952% (0.65 0.02 0.02) = 0.000% Distance limit 2.41 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 = 6.54, residual support = 196.7: * O T HD2 PRO 52 - HG3 PRO 52 2.42 +/- 0.24 99.916% * 96.8885% (1.00 6.54 196.74) = 100.000% kept HA SER 48 - HG3 PRO 52 8.92 +/- 0.37 0.058% * 0.2152% (0.73 0.02 0.02) = 0.000% T HD2 PRO 52 - HG2 PRO 58 12.88 +/- 0.47 0.005% * 0.2399% (0.81 0.02 0.02) = 0.000% HA LYS+ 65 - HG2 PRO 58 12.90 +/- 0.23 0.005% * 0.1358% (0.46 0.02 0.02) = 0.000% HA ALA 88 - HG3 PRO 52 15.42 +/- 0.50 0.002% * 0.2735% (0.92 0.02 0.02) = 0.000% QB SER 85 - HG3 PRO 52 15.29 +/- 0.52 0.002% * 0.1442% (0.49 0.02 0.02) = 0.000% HA ALA 120 - HG2 PRO 58 13.02 +/- 0.38 0.005% * 0.0475% (0.16 0.02 0.02) = 0.000% HA VAL 18 - HG2 PRO 58 14.46 +/- 0.31 0.003% * 0.0667% (0.23 0.02 0.02) = 0.000% HA SER 48 - HG2 PRO 58 17.48 +/- 0.26 0.001% * 0.1742% (0.59 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 PRO 58 17.95 +/- 0.69 0.001% * 0.1168% (0.39 0.02 0.02) = 0.000% HA VAL 18 - HG3 PRO 52 17.47 +/- 0.60 0.001% * 0.0824% (0.28 0.02 0.02) = 0.000% HA LYS+ 65 - HG3 PRO 52 20.87 +/- 0.45 0.000% * 0.1678% (0.57 0.02 0.02) = 0.000% HB2 SER 82 - HG3 PRO 52 20.24 +/- 0.56 0.000% * 0.1011% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HG2 PRO 58 23.07 +/- 0.44 0.000% * 0.2214% (0.75 0.02 0.02) = 0.000% QB SER 85 - HG2 PRO 58 23.13 +/- 0.36 0.000% * 0.1168% (0.39 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 PRO 52 24.30 +/- 0.73 0.000% * 0.1442% (0.49 0.02 0.02) = 0.000% T HA GLN 32 - HG3 PRO 52 28.31 +/- 0.51 0.000% * 0.2803% (0.95 0.02 0.02) = 0.000% HA ALA 120 - HG3 PRO 52 22.03 +/- 0.38 0.000% * 0.0586% (0.20 0.02 0.02) = 0.000% T HA GLN 32 - HG2 PRO 58 28.79 +/- 0.43 0.000% * 0.2269% (0.77 0.02 0.02) = 0.000% T HA GLU- 29 - HG3 PRO 52 26.58 +/- 0.49 0.000% * 0.0739% (0.25 0.02 0.02) = 0.000% HB2 SER 82 - HG2 PRO 58 28.17 +/- 0.39 0.000% * 0.0818% (0.28 0.02 0.02) = 0.000% T HA GLU- 29 - HG2 PRO 58 28.41 +/- 0.38 0.000% * 0.0598% (0.20 0.02 0.02) = 0.000% T HA LYS+ 33 - HG2 PRO 58 27.88 +/- 0.38 0.000% * 0.0370% (0.12 0.02 0.02) = 0.000% T HA LYS+ 33 - HG3 PRO 52 29.02 +/- 0.49 0.000% * 0.0457% (0.15 0.02 0.02) = 0.000% Distance limit 3.14 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 = 41.7: * O T HB2 CYS 53 - HA CYS 53 2.92 +/- 0.03 96.117% * 97.9889% (1.00 2.96 41.71) = 99.983% kept HD3 PRO 52 - HA CYS 53 5.88 +/- 0.56 1.884% * 0.4552% (0.69 0.02 49.35) = 0.009% HD2 PRO 58 - HA CYS 53 5.61 +/- 0.29 1.997% * 0.3487% (0.53 0.02 0.02) = 0.007% HA VAL 83 - HA CYS 53 20.57 +/- 0.54 0.001% * 0.2971% (0.45 0.02 0.02) = 0.000% HA GLN 30 - HA CYS 53 23.66 +/- 0.51 0.000% * 0.5065% (0.76 0.02 0.02) = 0.000% T HB3 SER 82 - HA CYS 53 21.83 +/- 0.51 0.001% * 0.1312% (0.20 0.02 0.02) = 0.000% HA GLU- 100 - HA CYS 53 27.17 +/- 0.33 0.000% * 0.2725% (0.41 0.02 0.02) = 0.000% Distance limit 3.37 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 = 3.06, residual support = 41.7: * O T HB3 CYS 53 - HA CYS 53 2.79 +/- 0.04 93.130% * 97.2474% (1.00 3.06 41.71) = 99.957% kept QB PHE 55 - HA CYS 53 4.81 +/- 0.22 3.710% * 0.5509% (0.87 0.02 0.02) = 0.023% HD3 PRO 93 - HA CYS 53 5.27 +/- 0.63 2.889% * 0.6008% (0.95 0.02 0.02) = 0.019% HD2 ARG+ 54 - HA CYS 53 8.07 +/- 0.47 0.173% * 0.6295% (0.99 0.02 31.15) = 0.001% HB2 PHE 59 - HA CYS 53 8.81 +/- 0.27 0.097% * 0.3852% (0.61 0.02 0.02) = 0.000% HD3 PRO 68 - HA CYS 53 20.88 +/- 0.61 0.001% * 0.5863% (0.92 0.02 0.02) = 0.000% Distance limit 3.34 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 = 41.7: * O T HA CYS 53 - HB2 CYS 53 2.92 +/- 0.03 99.994% * 98.3742% (1.00 2.96 41.71) = 100.000% kept HA ILE 19 - HB2 CYS 53 16.29 +/- 0.53 0.003% * 0.5967% (0.90 0.02 0.02) = 0.000% HA GLU- 114 - HB2 CYS 53 18.24 +/- 0.46 0.002% * 0.1317% (0.20 0.02 0.02) = 0.000% HA THR 26 - HB2 CYS 53 23.59 +/- 0.65 0.000% * 0.3239% (0.49 0.02 0.02) = 0.000% T HA GLU- 25 - HB2 CYS 53 25.37 +/- 0.60 0.000% * 0.4570% (0.69 0.02 0.02) = 0.000% T HA SER 82 - HB2 CYS 53 22.12 +/- 0.80 0.001% * 0.1165% (0.18 0.02 0.02) = 0.000% Distance limit 3.65 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 = 3.11, residual support = 41.7: * O T HB3 CYS 53 - HB2 CYS 53 1.75 +/- 0.00 99.915% * 97.2913% (1.00 3.11 41.71) = 99.999% kept QB PHE 55 - HB2 CYS 53 6.59 +/- 0.16 0.036% * 0.5421% (0.87 0.02 0.02) = 0.000% HD3 PRO 93 - HB2 CYS 53 7.23 +/- 0.78 0.028% * 0.5912% (0.95 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB2 CYS 53 7.33 +/- 0.38 0.020% * 0.6194% (0.99 0.02 31.15) = 0.000% HB2 PHE 59 - HB2 CYS 53 10.95 +/- 0.27 0.002% * 0.3791% (0.61 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 CYS 53 21.84 +/- 0.64 0.000% * 0.5769% (0.92 0.02 0.02) = 0.000% Distance limit 2.99 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 = 3.06, residual support = 41.7: * O T HA CYS 53 - HB3 CYS 53 2.79 +/- 0.04 99.995% * 98.4293% (1.00 3.06 41.71) = 100.000% kept HA ILE 19 - HB3 CYS 53 16.31 +/- 0.51 0.003% * 0.5765% (0.90 0.02 0.02) = 0.000% HA GLU- 114 - HB3 CYS 53 18.07 +/- 0.45 0.001% * 0.1272% (0.20 0.02 0.02) = 0.000% HA THR 26 - HB3 CYS 53 23.09 +/- 0.56 0.000% * 0.3129% (0.49 0.02 0.02) = 0.000% HA GLU- 25 - HB3 CYS 53 24.67 +/- 0.57 0.000% * 0.4415% (0.69 0.02 0.02) = 0.000% HA SER 82 - HB3 CYS 53 21.02 +/- 0.75 0.001% * 0.1126% (0.18 0.02 0.02) = 0.000% Distance limit 3.55 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 = 3.11, residual support = 41.7: * O T HB2 CYS 53 - HB3 CYS 53 1.75 +/- 0.00 99.673% * 98.0880% (1.00 3.11 41.71) = 99.999% kept HD3 PRO 52 - HB3 CYS 53 5.16 +/- 0.80 0.304% * 0.4328% (0.69 0.02 49.35) = 0.001% HD2 PRO 58 - HB3 CYS 53 7.34 +/- 0.63 0.024% * 0.3315% (0.53 0.02 0.02) = 0.000% HA VAL 83 - HB3 CYS 53 20.65 +/- 0.76 0.000% * 0.2825% (0.45 0.02 0.02) = 0.000% HA GLN 30 - HB3 CYS 53 23.83 +/- 0.55 0.000% * 0.4815% (0.76 0.02 0.02) = 0.000% HB3 SER 82 - HB3 CYS 53 21.36 +/- 0.73 0.000% * 0.1247% (0.20 0.02 0.02) = 0.000% HA GLU- 100 - HB3 CYS 53 28.38 +/- 0.42 0.000% * 0.2590% (0.41 0.02 0.02) = 0.000% Distance limit 2.87 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 = 5.12, residual support = 159.8: * O T HB2 ARG+ 54 - HA ARG+ 54 2.77 +/- 0.05 97.916% * 97.1502% (1.00 5.12 159.82) = 99.998% kept HB ILE 119 - HA LEU 115 5.60 +/- 0.53 1.819% * 0.1012% (0.27 0.02 11.53) = 0.002% HB2 PRO 93 - HA ARG+ 54 9.11 +/- 0.39 0.082% * 0.3289% (0.87 0.02 0.02) = 0.000% HB VAL 108 - HA LEU 115 8.50 +/- 0.79 0.143% * 0.1156% (0.30 0.02 0.02) = 0.000% HB2 PRO 93 - HA LEU 115 10.79 +/- 0.35 0.029% * 0.1012% (0.27 0.02 0.02) = 0.000% HB ILE 119 - HA ARG+ 54 16.68 +/- 0.50 0.002% * 0.3289% (0.87 0.02 0.02) = 0.000% HB VAL 108 - HA ARG+ 54 17.19 +/- 0.52 0.002% * 0.3758% (0.99 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HA LEU 115 15.47 +/- 0.28 0.003% * 0.1167% (0.31 0.02 0.02) = 0.000% HB2 GLN 30 - HA LEU 115 20.48 +/- 0.59 0.001% * 0.1012% (0.27 0.02 0.02) = 0.000% HB2 GLN 30 - HA ARG+ 54 25.24 +/- 0.56 0.000% * 0.3289% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LEU 115 21.72 +/- 0.55 0.000% * 0.0934% (0.25 0.02 0.02) = 0.000% HG3 GLN 30 - HA ARG+ 54 25.34 +/- 0.69 0.000% * 0.2147% (0.57 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 21.86 +/- 0.69 0.000% * 0.0661% (0.17 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 18.93 +/- 1.00 0.001% * 0.0260% (0.07 0.02 0.02) = 0.000% HB3 PRO 68 - HA ARG+ 54 24.79 +/- 0.99 0.000% * 0.0844% (0.22 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA ARG+ 54 25.29 +/- 1.93 0.000% * 0.0585% (0.15 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ARG+ 54 32.76 +/- 0.68 0.000% * 0.3036% (0.80 0.02 0.02) = 0.000% T HB2 GLU- 14 - HA LEU 115 24.78 +/- 1.29 0.000% * 0.0180% (0.05 0.02 0.02) = 0.000% T HG2 MET 11 - HA ARG+ 54 34.40 +/- 2.63 0.000% * 0.0664% (0.18 0.02 0.02) = 0.000% T HG2 MET 11 - HA LEU 115 33.76 +/- 1.81 0.000% * 0.0204% (0.05 0.02 0.02) = 0.000% Distance limit 2.69 A violated in 0 structures by 0.09 A, kept. Peak 540 (1.86, 4.11, 59.18 ppm): 28 chemical-shift based assignments, quality = 1.0, support = 5.1, residual support = 159.8: * O T HG2 ARG+ 54 - HA ARG+ 54 2.53 +/- 0.35 99.164% * 95.7810% (1.00 5.10 159.82) = 99.999% kept HB ILE 56 - HA ARG+ 54 7.23 +/- 0.08 0.250% * 0.1546% (0.41 0.02 0.02) = 0.000% T HB3 PRO 52 - HA ARG+ 54 7.81 +/- 0.02 0.159% * 0.1411% (0.38 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LEU 115 7.83 +/- 0.28 0.162% * 0.1154% (0.31 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 115 8.51 +/- 0.26 0.096% * 0.0966% (0.26 0.02 0.02) = 0.000% HB ILE 56 - HA LEU 115 8.51 +/- 0.31 0.122% * 0.0476% (0.13 0.02 0.02) = 0.000% HG LEU 123 - HA LEU 115 10.80 +/- 0.78 0.023% * 0.0434% (0.12 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 115 14.77 +/- 0.43 0.004% * 0.1154% (0.31 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LEU 115 16.89 +/- 0.84 0.003% * 0.1157% (0.31 0.02 0.02) = 0.000% QB LYS+ 106 - HA ARG+ 54 18.73 +/- 0.44 0.001% * 0.3140% (0.84 0.02 0.02) = 0.000% HB3 GLN 90 - HA ARG+ 54 19.29 +/- 0.59 0.001% * 0.3470% (0.92 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LEU 115 13.58 +/- 0.47 0.006% * 0.0434% (0.12 0.02 0.02) = 0.000% T QB LYS+ 81 - HA ARG+ 54 20.24 +/- 0.59 0.001% * 0.3261% (0.87 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ARG+ 54 21.38 +/- 0.43 0.000% * 0.3751% (1.00 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LEU 115 18.24 +/- 1.41 0.001% * 0.1147% (0.30 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 115 18.34 +/- 0.73 0.001% * 0.1068% (0.28 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 115 14.66 +/- 0.57 0.004% * 0.0203% (0.05 0.02 0.02) = 0.000% HG LEU 123 - HA ARG+ 54 21.19 +/- 0.74 0.000% * 0.1411% (0.38 0.02 0.02) = 0.000% T HG3 PRO 68 - HA ARG+ 54 25.29 +/- 0.68 0.000% * 0.3726% (0.99 0.02 0.02) = 0.000% T QB LYS+ 81 - HA LEU 115 20.62 +/- 0.50 0.000% * 0.1003% (0.27 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 115 21.22 +/- 0.44 0.000% * 0.1116% (0.30 0.02 0.02) = 0.000% HB ILE 103 - HA ARG+ 54 26.72 +/- 0.51 0.000% * 0.3751% (1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA ARG+ 54 26.34 +/- 0.51 0.000% * 0.3628% (0.97 0.02 0.02) = 0.000% HG12 ILE 103 - HA ARG+ 54 25.57 +/- 0.60 0.000% * 0.0658% (0.18 0.02 0.02) = 0.000% HB3 GLN 30 - HA LEU 115 20.39 +/- 0.50 0.001% * 0.0178% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LEU 115 22.57 +/- 0.55 0.000% * 0.0322% (0.09 0.02 0.02) = 0.000% HB3 GLN 30 - HA ARG+ 54 25.07 +/- 0.55 0.000% * 0.0580% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ARG+ 54 33.01 +/- 0.45 0.000% * 0.1045% (0.28 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 1 structures by 0.03 A, kept. Peak 541 (3.34, 4.11, 59.18 ppm): 12 chemical-shift based assignments, quality = 0.979, support = 4.23, residual support = 127.8: * T HD2 ARG+ 54 - HA ARG+ 54 3.77 +/- 0.60 64.087% * 38.4607% (1.00 4.35 159.82) = 77.311% kept HB3 CYS 53 - HA ARG+ 54 5.06 +/- 0.42 12.224% * 33.5893% (0.99 3.83 31.15) = 12.878% kept QB PHE 55 - HA ARG+ 54 5.12 +/- 0.07 11.456% * 27.2685% (0.80 3.85 2.62) = 9.798% kept HB2 PHE 59 - HA LEU 115 5.26 +/- 0.42 11.432% * 0.0286% (0.16 0.02 20.98) = 0.010% HD3 PRO 93 - HA ARG+ 54 9.32 +/- 0.53 0.318% * 0.1586% (0.90 0.02 0.02) = 0.002% QB PHE 55 - HA LEU 115 9.58 +/- 0.33 0.266% * 0.0436% (0.25 0.02 0.02) = 0.000% HB2 PHE 59 - HA ARG+ 54 11.00 +/- 0.19 0.116% * 0.0930% (0.53 0.02 0.02) = 0.000% HD3 PRO 93 - HA LEU 115 12.33 +/- 0.20 0.058% * 0.0488% (0.28 0.02 0.02) = 0.000% HB3 CYS 53 - HA LEU 115 14.63 +/- 0.31 0.021% * 0.0539% (0.30 0.02 0.02) = 0.000% HD3 PRO 68 - HA LEU 115 15.88 +/- 0.89 0.013% * 0.0472% (0.27 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HA LEU 115 17.50 +/- 0.69 0.007% * 0.0544% (0.31 0.02 0.02) = 0.000% HD3 PRO 68 - HA ARG+ 54 22.76 +/- 0.63 0.001% * 0.1534% (0.87 0.02 0.02) = 0.000% Distance limit 4.66 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 = 5.12, residual support = 159.8: * O T HA ARG+ 54 - HB2 ARG+ 54 2.77 +/- 0.05 99.980% * 97.8605% (1.00 5.12 159.82) = 100.000% kept T HA LEU 115 - HB2 ARG+ 54 15.47 +/- 0.28 0.003% * 0.2316% (0.61 0.02 0.02) = 0.000% HA ALA 34 - HB2 GLU- 14 14.04 +/- 1.70 0.008% * 0.0252% (0.07 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 ARG+ 54 22.21 +/- 0.60 0.000% * 0.2471% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HB2 ARG+ 54 17.90 +/- 0.35 0.001% * 0.0669% (0.18 0.02 0.02) = 0.000% HA ASN 28 - HB2 GLU- 14 17.20 +/- 1.51 0.002% * 0.0363% (0.10 0.02 0.02) = 0.000% HA GLU- 36 - HB2 GLU- 14 18.62 +/- 1.85 0.001% * 0.0295% (0.08 0.02 0.02) = 0.000% HA ALA 124 - HB2 ARG+ 54 28.67 +/- 0.67 0.000% * 0.3744% (0.98 0.02 0.02) = 0.000% HA ASN 28 - HB2 ARG+ 54 29.72 +/- 0.59 0.000% * 0.2471% (0.65 0.02 0.02) = 0.000% HA ALA 34 - HG2 MET 11 20.44 +/- 2.35 0.001% * 0.0166% (0.04 0.02 0.02) = 0.000% HA GLU- 36 - HG2 MET 11 22.51 +/- 3.24 0.001% * 0.0194% (0.05 0.02 0.02) = 0.000% T HA ARG+ 54 - HB2 GLU- 14 25.29 +/- 1.93 0.000% * 0.0562% (0.15 0.02 0.02) = 0.000% HA ALA 34 - HB2 ARG+ 54 30.78 +/- 0.32 0.000% * 0.1712% (0.45 0.02 0.02) = 0.000% HA ALA 124 - HB2 GLU- 14 26.12 +/- 1.49 0.000% * 0.0551% (0.14 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 GLU- 14 24.57 +/- 1.41 0.000% * 0.0363% (0.10 0.02 0.02) = 0.000% T HA LEU 115 - HB2 GLU- 14 24.78 +/- 1.29 0.000% * 0.0341% (0.09 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 GLU- 14 22.64 +/- 2.02 0.000% * 0.0156% (0.04 0.02 0.02) = 0.000% HA ASN 28 - HG2 MET 11 25.01 +/- 2.86 0.000% * 0.0239% (0.06 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 ARG+ 54 31.82 +/- 1.53 0.000% * 0.1062% (0.28 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ARG+ 54 37.22 +/- 0.32 0.000% * 0.2009% (0.53 0.02 0.02) = 0.000% HA ALA 124 - HG2 MET 11 31.43 +/- 2.61 0.000% * 0.0362% (0.09 0.02 0.02) = 0.000% T HA ARG+ 54 - HG2 MET 11 34.40 +/- 2.63 0.000% * 0.0369% (0.10 0.02 0.02) = 0.000% HA LYS+ 81 - HG2 MET 11 34.06 +/- 2.94 0.000% * 0.0239% (0.06 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 MET 11 29.63 +/- 2.21 0.000% * 0.0103% (0.03 0.02 0.02) = 0.000% HA GLU- 114 - HB2 GLU- 14 29.36 +/- 1.24 0.000% * 0.0098% (0.03 0.02 0.02) = 0.000% T HA LEU 115 - HG2 MET 11 33.76 +/- 1.81 0.000% * 0.0224% (0.06 0.02 0.02) = 0.000% HA GLU- 114 - HG2 MET 11 38.17 +/- 1.80 0.000% * 0.0065% (0.02 0.02 0.02) = 0.000% Distance limit 3.48 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 = 0.994, support = 4.74, residual support = 155.2: * O T HD2 ARG+ 54 - HB2 ARG+ 54 2.44 +/- 0.25 95.036% * 61.3582% (1.00 4.77 159.82) = 97.065% kept QB PHE 55 - HB2 ARG+ 54 4.23 +/- 0.27 4.704% * 37.4785% (0.80 3.64 2.62) = 2.934% kept HB3 CYS 53 - HB2 ARG+ 54 6.83 +/- 0.35 0.221% * 0.2551% (0.99 0.02 31.15) = 0.001% T HD3 PRO 93 - HB2 ARG+ 54 9.62 +/- 0.50 0.028% * 0.2308% (0.90 0.02 0.02) = 0.000% HB2 PHE 59 - HB2 ARG+ 54 12.11 +/- 0.32 0.008% * 0.1354% (0.53 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 GLU- 14 14.93 +/- 1.11 0.002% * 0.0328% (0.13 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 ARG+ 54 24.75 +/- 0.59 0.000% * 0.2232% (0.87 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 MET 11 20.93 +/- 2.26 0.000% * 0.0216% (0.08 0.02 0.02) = 0.000% HB3 CYS 53 - HB2 GLU- 14 22.91 +/- 1.91 0.000% * 0.0375% (0.15 0.02 0.02) = 0.000% HB2 PHE 59 - HB2 GLU- 14 21.94 +/- 1.56 0.000% * 0.0199% (0.08 0.02 0.02) = 0.000% QB PHE 55 - HB2 GLU- 14 24.48 +/- 1.53 0.000% * 0.0303% (0.12 0.02 0.02) = 0.000% T HD3 PRO 93 - HB2 GLU- 14 25.71 +/- 1.70 0.000% * 0.0339% (0.13 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HB2 GLU- 14 28.66 +/- 2.25 0.000% * 0.0378% (0.15 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 MET 11 32.54 +/- 2.64 0.000% * 0.0247% (0.10 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 11 32.85 +/- 2.03 0.000% * 0.0199% (0.08 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 MET 11 30.99 +/- 1.78 0.000% * 0.0131% (0.05 0.02 0.02) = 0.000% T HD3 PRO 93 - HG2 MET 11 35.67 +/- 2.49 0.000% * 0.0223% (0.09 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG2 MET 11 37.59 +/- 2.84 0.000% * 0.0249% (0.10 0.02 0.02) = 0.000% Distance limit 4.05 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 = 4.35, residual support = 159.8: * T HA ARG+ 54 - HD2 ARG+ 54 3.77 +/- 0.60 99.977% * 98.0578% (1.00 4.35 159.82) = 100.000% kept T HA LEU 115 - HD2 ARG+ 54 17.50 +/- 0.69 0.013% * 0.2734% (0.61 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 ARG+ 54 23.63 +/- 0.83 0.002% * 0.2916% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HD2 ARG+ 54 19.95 +/- 0.82 0.006% * 0.0790% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HD2 ARG+ 54 30.18 +/- 1.05 0.000% * 0.4419% (0.98 0.02 0.02) = 0.000% HA ASN 28 - HD2 ARG+ 54 31.26 +/- 0.92 0.000% * 0.2916% (0.65 0.02 0.02) = 0.000% HA ALA 34 - HD2 ARG+ 54 32.32 +/- 0.82 0.000% * 0.2021% (0.45 0.02 0.02) = 0.000% HA1 GLY 101 - HD2 ARG+ 54 33.70 +/- 1.72 0.000% * 0.1253% (0.28 0.02 0.02) = 0.000% HA GLU- 36 - HD2 ARG+ 54 38.80 +/- 0.83 0.000% * 0.2372% (0.53 0.02 0.02) = 0.000% Distance limit 4.52 A violated in 0 structures by 0.00 A, kept. Peak 551 (2.05, 3.34, 43.59 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.77, residual support = 159.8: * O T HB2 ARG+ 54 - HD2 ARG+ 54 2.44 +/- 0.25 99.992% * 97.7403% (1.00 4.77 159.82) = 100.000% kept T HB2 PRO 93 - HD2 ARG+ 54 12.10 +/- 0.72 0.007% * 0.3556% (0.87 0.02 0.02) = 0.000% HB VAL 108 - HD2 ARG+ 54 19.07 +/- 0.85 0.000% * 0.4063% (0.99 0.02 0.02) = 0.000% HB ILE 119 - HD2 ARG+ 54 19.14 +/- 0.89 0.000% * 0.3556% (0.87 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 ARG+ 54 28.83 +/- 0.89 0.000% * 0.3556% (0.87 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 ARG+ 54 28.90 +/- 0.94 0.000% * 0.2321% (0.57 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 ARG+ 54 28.05 +/- 1.38 0.000% * 0.0913% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 ARG+ 54 36.19 +/- 0.83 0.000% * 0.3282% (0.80 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD2 ARG+ 54 28.66 +/- 2.25 0.000% * 0.0632% (0.15 0.02 0.02) = 0.000% T HG2 MET 11 - HD2 ARG+ 54 37.59 +/- 2.84 0.000% * 0.0718% (0.18 0.02 0.02) = 0.000% Distance limit 3.82 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 = 4.71, residual support = 159.8: * O T HG2 ARG+ 54 - HD2 ARG+ 54 2.97 +/- 0.11 99.728% * 96.5777% (1.00 4.71 159.82) = 100.000% kept T HB3 PRO 52 - HD2 ARG+ 54 8.95 +/- 0.81 0.194% * 0.1539% (0.38 0.02 0.02) = 0.000% HB ILE 56 - HD2 ARG+ 54 9.91 +/- 0.47 0.075% * 0.1686% (0.41 0.02 0.02) = 0.000% HB3 GLN 90 - HD2 ARG+ 54 21.30 +/- 1.07 0.001% * 0.3785% (0.92 0.02 0.02) = 0.000% QB LYS+ 106 - HD2 ARG+ 54 21.15 +/- 0.71 0.001% * 0.3425% (0.84 0.02 0.02) = 0.000% T QB LYS+ 81 - HD2 ARG+ 54 22.25 +/- 0.80 0.001% * 0.3557% (0.87 0.02 0.02) = 0.000% HB3 ASP- 105 - HD2 ARG+ 54 24.36 +/- 0.84 0.000% * 0.4091% (1.00 0.02 0.02) = 0.000% HG LEU 123 - HD2 ARG+ 54 23.64 +/- 1.22 0.000% * 0.1539% (0.38 0.02 0.02) = 0.000% T HG3 PRO 68 - HD2 ARG+ 54 28.52 +/- 1.29 0.000% * 0.4064% (0.99 0.02 0.02) = 0.000% HB ILE 103 - HD2 ARG+ 54 29.68 +/- 0.86 0.000% * 0.4091% (1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HD2 ARG+ 54 29.57 +/- 0.80 0.000% * 0.3957% (0.97 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 ARG+ 54 28.67 +/- 0.92 0.000% * 0.0718% (0.18 0.02 0.02) = 0.000% HB3 GLN 30 - HD2 ARG+ 54 28.63 +/- 0.88 0.000% * 0.0633% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD2 ARG+ 54 36.51 +/- 0.89 0.000% * 0.1140% (0.28 0.02 0.02) = 0.000% Distance limit 3.57 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 = 3.58, residual support = 20.5: * O T QB PHE 55 - HA PHE 55 2.58 +/- 0.02 99.019% * 96.8411% (1.00 3.58 20.50) = 99.996% kept HD2 ARG+ 54 - HA PHE 55 6.04 +/- 0.52 0.709% * 0.4332% (0.80 0.02 2.62) = 0.003% HB3 CYS 53 - HA PHE 55 7.94 +/- 0.33 0.122% * 0.4693% (0.87 0.02 0.02) = 0.001% HB2 PHE 59 - HA PHE 55 8.51 +/- 0.37 0.079% * 0.4852% (0.90 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 55 9.36 +/- 0.54 0.047% * 0.5303% (0.98 0.02 0.02) = 0.000% HB2 PHE 59 - HA VAL 42 11.86 +/- 0.64 0.012% * 0.1142% (0.21 0.02 0.02) = 0.000% HD3 PRO 68 - HA VAL 42 12.80 +/- 0.85 0.007% * 0.1262% (0.23 0.02 0.02) = 0.000% HD3 PRO 93 - HA VAL 42 15.78 +/- 0.20 0.002% * 0.1248% (0.23 0.02 0.02) = 0.000% T QB PHE 55 - HA VAL 42 16.26 +/- 0.28 0.002% * 0.1273% (0.24 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 55 21.79 +/- 0.54 0.000% * 0.5362% (0.99 0.02 0.02) = 0.000% HB3 CYS 53 - HA VAL 42 17.30 +/- 0.27 0.001% * 0.1104% (0.20 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA VAL 42 23.50 +/- 0.69 0.000% * 0.1019% (0.19 0.02 0.02) = 0.000% Distance limit 2.84 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 = 3.58, residual support = 20.5: * O T HA PHE 55 - QB PHE 55 2.58 +/- 0.02 96.600% * 98.6882% (1.00 3.58 20.50) = 99.983% kept HA ALA 110 - QB PHE 55 4.83 +/- 0.69 3.395% * 0.4782% (0.87 0.02 0.47) = 0.017% HA GLN 90 - QB PHE 55 14.31 +/- 0.81 0.004% * 0.5215% (0.95 0.02 0.02) = 0.000% T HA VAL 42 - QB PHE 55 16.26 +/- 0.28 0.002% * 0.3121% (0.57 0.02 0.02) = 0.000% Distance limit 3.15 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 = 4.34, residual support = 112.4: * O T HB ILE 56 - HA ILE 56 2.82 +/- 0.04 98.776% * 96.7689% (1.00 4.34 112.45) = 99.997% kept T HB3 PRO 58 - HA ILE 56 6.01 +/- 0.11 1.063% * 0.2168% (0.49 0.02 0.32) = 0.002% HG2 ARG+ 54 - HA ILE 56 8.89 +/- 0.49 0.113% * 0.1831% (0.41 0.02 0.02) = 0.000% HB2 MET 92 - HA ILE 56 11.09 +/- 0.58 0.029% * 0.3060% (0.69 0.02 0.02) = 0.000% QB LYS+ 106 - HA ILE 56 13.52 +/- 0.33 0.008% * 0.3404% (0.76 0.02 0.02) = 0.000% HB3 ASP- 105 - HA ILE 56 14.83 +/- 0.37 0.005% * 0.1997% (0.45 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 56 17.55 +/- 0.55 0.002% * 0.2882% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 56 19.37 +/- 0.49 0.001% * 0.3235% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - HA ILE 56 21.52 +/- 0.46 0.001% * 0.3721% (0.84 0.02 0.02) = 0.000% HB ILE 103 - HA ILE 56 20.83 +/- 0.42 0.001% * 0.1672% (0.38 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 56 20.64 +/- 0.79 0.001% * 0.1520% (0.34 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 56 22.90 +/- 0.43 0.000% * 0.2522% (0.57 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 56 27.46 +/- 0.44 0.000% * 0.4299% (0.97 0.02 0.02) = 0.000% Distance limit 3.09 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 = 4.45, residual support = 112.4: * O QG2 ILE 56 - HA ILE 56 2.97 +/- 0.06 99.947% * 97.8181% (1.00 4.45 112.45) = 100.000% kept QB ALA 91 - HA ILE 56 12.31 +/- 0.74 0.023% * 0.3193% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 56 12.15 +/- 0.58 0.022% * 0.0870% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HA ILE 56 18.69 +/- 0.24 0.002% * 0.4159% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - HA ILE 56 18.31 +/- 0.39 0.002% * 0.3193% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HA ILE 56 20.47 +/- 0.58 0.001% * 0.2844% (0.65 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 56 18.97 +/- 0.58 0.002% * 0.1650% (0.38 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 56 20.69 +/- 0.74 0.001% * 0.0770% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HA ILE 56 29.11 +/- 0.57 0.000% * 0.4159% (0.95 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 56 23.01 +/- 0.74 0.000% * 0.0979% (0.22 0.02 0.02) = 0.000% Distance limit 3.99 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 = 3.95, residual support = 112.4: * O T QG1 ILE 56 - HA ILE 56 2.53 +/- 0.06 99.956% * 98.4333% (1.00 3.95 112.45) = 100.000% kept HB3 MET 92 - HA ILE 56 9.52 +/- 0.46 0.038% * 0.0985% (0.20 0.02 0.02) = 0.000% HB ILE 89 - HA ILE 56 15.47 +/- 0.34 0.002% * 0.3221% (0.65 0.02 0.02) = 0.000% T QD LYS+ 106 - HA ILE 56 15.57 +/- 0.68 0.002% * 0.2424% (0.49 0.02 0.02) = 0.000% HB2 LEU 73 - HA ILE 56 16.26 +/- 0.24 0.001% * 0.1537% (0.31 0.02 0.02) = 0.000% T HB3 LYS+ 99 - HA ILE 56 21.59 +/- 0.85 0.000% * 0.4881% (0.98 0.02 0.02) = 0.000% T QD LYS+ 99 - HA ILE 56 19.80 +/- 0.45 0.000% * 0.2620% (0.53 0.02 0.02) = 0.000% Distance limit 3.13 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 = 4.34, residual support = 112.4: * O T HA ILE 56 - HB ILE 56 2.82 +/- 0.04 99.853% * 97.8564% (1.00 4.34 112.45) = 100.000% kept T HA PRO 58 - HB ILE 56 8.69 +/- 0.07 0.117% * 0.1252% (0.28 0.02 0.32) = 0.000% HA ASP- 113 - HB ILE 56 11.04 +/- 0.26 0.028% * 0.2914% (0.65 0.02 0.02) = 0.000% T HA LEU 123 - HB ILE 56 19.35 +/- 0.53 0.001% * 0.4415% (0.98 0.02 0.02) = 0.000% HA LYS+ 99 - HB ILE 56 21.90 +/- 0.30 0.000% * 0.4261% (0.95 0.02 0.02) = 0.000% HA LEU 40 - HB ILE 56 20.68 +/- 0.32 0.001% * 0.1852% (0.41 0.02 0.02) = 0.000% HA ASN 35 - HB ILE 56 26.48 +/- 0.49 0.000% * 0.4495% (1.00 0.02 0.02) = 0.000% HA GLU- 15 - HB ILE 56 22.02 +/- 0.42 0.000% * 0.1123% (0.25 0.02 0.02) = 0.000% HA SER 13 - HB ILE 56 27.90 +/- 1.01 0.000% * 0.1123% (0.25 0.02 0.02) = 0.000% Distance limit 3.30 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 = 5.33, residual support = 112.4: * O T QG2 ILE 56 - HB ILE 56 2.12 +/- 0.00 99.983% * 98.1730% (1.00 5.33 112.45) = 100.000% kept QB ALA 91 - HB ILE 56 10.02 +/- 0.76 0.012% * 0.2674% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 56 11.69 +/- 0.60 0.004% * 0.0729% (0.20 0.02 0.02) = 0.000% QB ALA 34 - HB ILE 56 18.77 +/- 0.32 0.000% * 0.3483% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - HB ILE 56 19.01 +/- 0.42 0.000% * 0.2674% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - HB ILE 56 19.69 +/- 0.50 0.000% * 0.2382% (0.65 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 56 19.63 +/- 0.58 0.000% * 0.1382% (0.38 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 56 21.22 +/- 0.77 0.000% * 0.0645% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HB ILE 56 29.43 +/- 0.65 0.000% * 0.3483% (0.95 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 56 23.27 +/- 0.67 0.000% * 0.0820% (0.22 0.02 0.02) = 0.000% Distance limit 3.12 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 = 4.63, residual support = 112.4: * O T QG1 ILE 56 - HB ILE 56 2.31 +/- 0.04 99.822% * 98.6604% (1.00 4.63 112.45) = 100.000% kept HB3 MET 92 - HB ILE 56 6.77 +/- 0.51 0.172% * 0.0843% (0.20 0.02 0.02) = 0.000% HB ILE 89 - HB ILE 56 13.41 +/- 0.47 0.003% * 0.2754% (0.65 0.02 0.02) = 0.000% T QD LYS+ 106 - HB ILE 56 14.46 +/- 0.73 0.002% * 0.2072% (0.49 0.02 0.02) = 0.000% HB2 LEU 73 - HB ILE 56 15.97 +/- 0.32 0.001% * 0.1314% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB ILE 56 21.70 +/- 0.90 0.000% * 0.4173% (0.98 0.02 0.02) = 0.000% T QD LYS+ 99 - HB ILE 56 20.17 +/- 0.49 0.000% * 0.2240% (0.53 0.02 0.02) = 0.000% Distance limit 2.80 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 = 5.33, residual support = 112.4: * O T HB ILE 56 - QG2 ILE 56 2.12 +/- 0.00 99.775% * 97.3518% (1.00 5.33 112.45) = 100.000% kept HB2 MET 92 - QG2 ILE 56 7.06 +/- 0.42 0.081% * 0.2508% (0.69 0.02 0.02) = 0.000% HB3 PRO 58 - QG2 ILE 56 7.03 +/- 0.17 0.077% * 0.1777% (0.49 0.02 0.32) = 0.000% HG2 ARG+ 54 - QG2 ILE 56 7.73 +/- 0.37 0.046% * 0.1501% (0.41 0.02 0.02) = 0.000% QB LYS+ 106 - QG2 ILE 56 9.81 +/- 0.38 0.011% * 0.2790% (0.76 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 ILE 56 11.86 +/- 0.40 0.003% * 0.2362% (0.65 0.02 0.02) = 0.000% HB3 ASP- 105 - QG2 ILE 56 11.56 +/- 0.53 0.004% * 0.1637% (0.45 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 56 13.51 +/- 0.39 0.002% * 0.2651% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - QG2 ILE 56 15.84 +/- 0.45 0.001% * 0.3050% (0.84 0.02 0.02) = 0.000% HB ILE 103 - QG2 ILE 56 15.69 +/- 0.53 0.001% * 0.1370% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 ILE 56 17.55 +/- 0.38 0.000% * 0.2067% (0.57 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 56 17.42 +/- 0.77 0.000% * 0.1245% (0.34 0.02 0.02) = 0.000% T HB3 LYS+ 38 - QG2 ILE 56 21.81 +/- 0.46 0.000% * 0.3524% (0.97 0.02 0.02) = 0.000% Distance limit 2.81 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 = 4.78, residual support = 112.4: * O T QG1 ILE 56 - QG2 ILE 56 2.15 +/- 0.01 99.710% * 98.6994% (1.00 4.78 112.45) = 100.000% kept HB3 MET 92 - QG2 ILE 56 5.79 +/- 0.30 0.270% * 0.0818% (0.20 0.02 0.02) = 0.000% HB ILE 89 - QG2 ILE 56 10.04 +/- 0.31 0.010% * 0.2674% (0.65 0.02 0.02) = 0.000% T QD LYS+ 106 - QG2 ILE 56 11.50 +/- 0.58 0.004% * 0.2012% (0.49 0.02 0.02) = 0.000% HB2 LEU 73 - QG2 ILE 56 11.37 +/- 0.27 0.005% * 0.1276% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG2 ILE 56 16.86 +/- 0.86 0.000% * 0.4052% (0.98 0.02 0.02) = 0.000% T QD LYS+ 99 - QG2 ILE 56 15.73 +/- 0.49 0.001% * 0.2175% (0.53 0.02 0.02) = 0.000% Distance limit 2.88 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 = 3.95, residual support = 112.4: * O T HA ILE 56 - QG1 ILE 56 2.53 +/- 0.06 99.662% * 97.6494% (1.00 3.95 112.45) = 99.999% kept HA PRO 58 - QG1 ILE 56 6.78 +/- 0.19 0.275% * 0.1373% (0.28 0.02 0.32) = 0.000% T HA ASP- 113 - QG1 ILE 56 8.81 +/- 0.23 0.058% * 0.3195% (0.65 0.02 0.02) = 0.000% HA LEU 123 - QG1 ILE 56 15.07 +/- 0.48 0.002% * 0.4842% (0.98 0.02 0.02) = 0.000% T HA LYS+ 99 - QG1 ILE 56 17.60 +/- 0.23 0.001% * 0.4673% (0.95 0.02 0.02) = 0.000% HA LEU 40 - QG1 ILE 56 16.44 +/- 0.25 0.001% * 0.2031% (0.41 0.02 0.02) = 0.000% HA ASN 35 - QG1 ILE 56 21.86 +/- 0.38 0.000% * 0.4929% (1.00 0.02 0.02) = 0.000% HA GLU- 15 - QG1 ILE 56 18.32 +/- 0.43 0.001% * 0.1232% (0.25 0.02 0.02) = 0.000% HA SER 13 - QG1 ILE 56 23.74 +/- 0.90 0.000% * 0.1232% (0.25 0.02 0.02) = 0.000% Distance limit 3.29 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 = 4.63, residual support = 112.4: * O T HB ILE 56 - QG1 ILE 56 2.31 +/- 0.04 99.732% * 96.9650% (1.00 4.63 112.45) = 99.999% kept HB3 PRO 58 - QG1 ILE 56 6.78 +/- 0.21 0.162% * 0.2037% (0.49 0.02 0.32) = 0.000% HB2 MET 92 - QG1 ILE 56 8.20 +/- 0.53 0.055% * 0.2874% (0.69 0.02 0.02) = 0.000% T QB LYS+ 106 - QG1 ILE 56 9.72 +/- 0.32 0.018% * 0.3198% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG1 ILE 56 9.85 +/- 0.47 0.018% * 0.1720% (0.41 0.02 0.02) = 0.000% HB3 ASP- 105 - QG1 ILE 56 11.06 +/- 0.38 0.008% * 0.1876% (0.45 0.02 0.02) = 0.000% HB3 GLN 90 - QG1 ILE 56 13.85 +/- 0.47 0.002% * 0.2707% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - QG1 ILE 56 15.94 +/- 0.48 0.001% * 0.3038% (0.73 0.02 0.02) = 0.000% HB3 GLN 30 - QG1 ILE 56 17.84 +/- 0.45 0.000% * 0.3495% (0.84 0.02 0.02) = 0.000% HB ILE 103 - QG1 ILE 56 16.07 +/- 0.39 0.001% * 0.1570% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - QG1 ILE 56 19.30 +/- 0.37 0.000% * 0.2369% (0.57 0.02 0.02) = 0.000% HG3 PRO 68 - QG1 ILE 56 18.03 +/- 0.87 0.000% * 0.1427% (0.34 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG1 ILE 56 22.88 +/- 0.44 0.000% * 0.4038% (0.97 0.02 0.02) = 0.000% Distance limit 2.81 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 = 4.78, residual support = 112.4: * O T QG2 ILE 56 - QG1 ILE 56 2.15 +/- 0.01 99.971% * 97.9642% (1.00 4.78 112.45) = 100.000% kept QB ALA 91 - QG1 ILE 56 9.55 +/- 0.71 0.017% * 0.2979% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 74 - QG1 ILE 56 10.22 +/- 0.52 0.009% * 0.0812% (0.20 0.02 0.02) = 0.000% QB ALA 34 - QG1 ILE 56 15.34 +/- 0.24 0.001% * 0.3881% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - QG1 ILE 56 15.34 +/- 0.35 0.001% * 0.2979% (0.73 0.02 0.02) = 0.000% QG2 THR 23 - QG1 ILE 56 17.49 +/- 0.55 0.000% * 0.2654% (0.65 0.02 0.02) = 0.000% HG13 ILE 19 - QG1 ILE 56 16.52 +/- 0.55 0.000% * 0.1540% (0.38 0.02 0.02) = 0.000% HG LEU 71 - QG1 ILE 56 17.37 +/- 0.62 0.000% * 0.0718% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG1 ILE 56 18.70 +/- 0.64 0.000% * 0.0913% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QG1 ILE 56 24.29 +/- 0.55 0.000% * 0.3881% (0.95 0.02 0.02) = 0.000% Distance limit 3.19 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 = 0.855, support = 6.06, residual support = 117.4: * O T HA PRO 58 - HD2 PRO 58 3.79 +/- 0.00 32.939% * 91.6361% (0.95 6.70 135.32) = 86.745% kept HA ILE 56 - HD2 PRO 58 3.36 +/- 0.19 66.956% * 6.8882% (0.26 1.81 0.32) = 13.255% kept HA THR 46 - HD2 PRO 58 10.27 +/- 0.26 0.084% * 0.1658% (0.57 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 58 13.96 +/- 0.65 0.014% * 0.1438% (0.50 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 58 19.44 +/- 0.54 0.002% * 0.2728% (0.94 0.02 0.02) = 0.000% HA LEU 123 - HD2 PRO 58 17.68 +/- 0.60 0.003% * 0.1026% (0.36 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 58 20.99 +/- 0.27 0.001% * 0.2638% (0.91 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 58 24.88 +/- 1.05 0.000% * 0.2728% (0.94 0.02 0.02) = 0.000% HA LYS+ 99 - HD2 PRO 58 22.81 +/- 0.24 0.001% * 0.0422% (0.15 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 58 28.29 +/- 0.29 0.000% * 0.1438% (0.50 0.02 0.02) = 0.000% HA ASN 35 - HD2 PRO 58 27.11 +/- 0.38 0.000% * 0.0682% (0.24 0.02 0.02) = 0.000% Distance limit 3.85 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 = 135.3: * O T HB2 PRO 58 - HD2 PRO 58 3.53 +/- 0.00 99.835% * 99.3473% (0.95 6.62 135.32) = 100.000% kept HB2 GLN 116 - HD2 PRO 58 12.09 +/- 0.50 0.065% * 0.1700% (0.54 0.02 0.02) = 0.000% HG2 PRO 52 - HD2 PRO 58 11.36 +/- 0.38 0.093% * 0.0463% (0.15 0.02 0.02) = 0.000% HB3 PHE 97 - HD2 PRO 58 17.59 +/- 0.29 0.007% * 0.2181% (0.69 0.02 0.02) = 0.000% T HB2 GLU- 100 - HD2 PRO 58 27.81 +/- 0.50 0.000% * 0.1347% (0.42 0.02 0.02) = 0.000% HG3 GLU- 25 - HD2 PRO 58 29.84 +/- 0.37 0.000% * 0.0835% (0.26 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.00 A, kept. Peak 585 (1.89, 3.81, 50.93 ppm): 12 chemical-shift based assignments, quality = 0.787, support = 0.0199, residual support = 118.8: * O T HB3 PRO 58 - HD2 PRO 58 4.12 +/- 0.00 86.816% * 12.9891% (0.79 0.02 135.32) = 87.769% kept HB ILE 56 - HD2 PRO 58 5.77 +/- 0.18 11.752% * 12.9891% (0.79 0.02 0.32) = 11.881% kept HG2 ARG+ 54 - HD2 PRO 58 8.35 +/- 0.30 1.296% * 2.3994% (0.15 0.02 0.02) = 0.242% HB2 MET 92 - HD2 PRO 58 13.76 +/- 0.63 0.066% * 15.0076% (0.91 0.02 0.02) = 0.077% QB LYS+ 106 - HD2 PRO 58 15.81 +/- 0.34 0.028% * 6.3931% (0.39 0.02 0.02) = 0.014% T HB3 GLN 30 - HD2 PRO 58 21.58 +/- 0.44 0.004% * 15.5508% (0.95 0.02 0.02) = 0.005% HB3 ASP- 105 - HD2 PRO 58 16.70 +/- 0.41 0.020% * 2.7234% (0.17 0.02 0.02) = 0.004% HB3 GLN 90 - HD2 PRO 58 19.70 +/- 0.60 0.007% * 4.7997% (0.29 0.02 0.02) = 0.003% QB LYS+ 81 - HD2 PRO 58 20.61 +/- 0.45 0.006% * 5.8364% (0.36 0.02 0.02) = 0.003% T HB3 LYS+ 38 - HD2 PRO 58 27.84 +/- 0.47 0.001% * 14.7104% (0.89 0.02 0.02) = 0.001% QB LYS+ 33 - HD2 PRO 58 22.68 +/- 0.48 0.003% * 3.8776% (0.24 0.02 0.02) = 0.001% HG3 MET 11 - HD2 PRO 58 31.01 +/- 2.16 0.001% * 2.7234% (0.17 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 20 structures by 0.52 A, eliminated. Peak unassigned. Peak 586 (2.08, 3.81, 50.93 ppm): 8 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 135.3: * O T HG2 PRO 58 - HD2 PRO 58 2.91 +/- 0.00 99.745% * 98.8029% (0.95 6.62 135.32) = 100.000% kept T HG3 PRO 52 - HD2 PRO 58 9.99 +/- 0.37 0.063% * 0.2987% (0.95 0.02 0.02) = 0.000% HB2 PRO 93 - HD2 PRO 58 8.33 +/- 0.37 0.190% * 0.0922% (0.29 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 58 21.70 +/- 1.73 0.001% * 0.2961% (0.94 0.02 0.02) = 0.000% HB2 PRO 68 - HD2 PRO 58 19.48 +/- 1.18 0.001% * 0.1121% (0.36 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 58 30.78 +/- 2.17 0.000% * 0.2928% (0.93 0.02 0.02) = 0.000% QB GLN 32 - HD2 PRO 58 25.62 +/- 0.40 0.000% * 0.0591% (0.19 0.02 0.02) = 0.000% HB VAL 24 - HD2 PRO 58 25.37 +/- 0.93 0.000% * 0.0461% (0.15 0.02 0.02) = 0.000% Distance limit 3.25 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 = 135.3: * O T HB2 PRO 58 - HA PRO 58 2.30 +/- 0.00 99.994% * 99.2784% (1.00 5.98 135.32) = 100.000% kept T HB2 GLN 116 - HA PRO 58 12.75 +/- 0.52 0.004% * 0.1880% (0.57 0.02 0.02) = 0.000% HB3 PHE 97 - HA PRO 58 16.29 +/- 0.31 0.001% * 0.2411% (0.73 0.02 0.02) = 0.000% HG2 PRO 52 - HA PRO 58 14.53 +/- 0.38 0.002% * 0.0512% (0.15 0.02 0.02) = 0.000% HB2 GLU- 100 - HA PRO 58 26.00 +/- 0.42 0.000% * 0.1489% (0.45 0.02 0.02) = 0.000% HG3 GLU- 25 - HA PRO 58 28.97 +/- 0.38 0.000% * 0.0923% (0.28 0.02 0.02) = 0.000% Distance limit 2.97 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 = 6.22, residual support = 135.3: * O T HB3 PRO 58 - HA PRO 58 2.73 +/- 0.00 99.877% * 97.8910% (0.84 6.22 135.32) = 100.000% kept T HB ILE 56 - HA PRO 58 8.69 +/- 0.07 0.097% * 0.3148% (0.84 0.02 0.32) = 0.000% HG2 ARG+ 54 - HA PRO 58 11.68 +/- 0.29 0.017% * 0.0582% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - HA PRO 58 16.37 +/- 0.57 0.002% * 0.3638% (0.97 0.02 0.02) = 0.000% QB LYS+ 106 - HA PRO 58 16.08 +/- 0.32 0.002% * 0.1550% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HA PRO 58 19.86 +/- 0.43 0.001% * 0.3769% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HA PRO 58 15.85 +/- 0.34 0.003% * 0.0660% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA PRO 58 25.30 +/- 0.49 0.000% * 0.3566% (0.95 0.02 0.02) = 0.000% QB LYS+ 81 - HA PRO 58 21.70 +/- 0.33 0.000% * 0.1415% (0.38 0.02 0.02) = 0.000% QB LYS+ 33 - HA PRO 58 20.57 +/- 0.56 0.001% * 0.0940% (0.25 0.02 0.02) = 0.000% HB3 GLN 90 - HA PRO 58 21.52 +/- 0.59 0.000% * 0.1163% (0.31 0.02 0.02) = 0.000% HG3 MET 11 - HA PRO 58 27.86 +/- 1.99 0.000% * 0.0660% (0.18 0.02 0.02) = 0.000% Distance limit 3.36 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 = 135.3: * O T HG2 PRO 58 - HA PRO 58 3.97 +/- 0.00 99.561% * 98.6772% (1.00 5.98 135.32) = 99.999% kept HB2 PRO 93 - HA PRO 58 10.40 +/- 0.29 0.313% * 0.1019% (0.31 0.02 0.02) = 0.000% T HG3 PRO 52 - HA PRO 58 13.00 +/- 0.37 0.083% * 0.3301% (1.00 0.02 0.02) = 0.000% HB2 PRO 68 - HA PRO 58 15.88 +/- 1.26 0.028% * 0.1239% (0.38 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 58 18.83 +/- 1.66 0.010% * 0.3272% (0.99 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 58 27.59 +/- 2.01 0.001% * 0.3235% (0.98 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 58 23.93 +/- 0.43 0.002% * 0.0653% (0.20 0.02 0.02) = 0.000% HB VAL 24 - HA PRO 58 25.18 +/- 0.86 0.002% * 0.0509% (0.15 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.17 A, kept. Peak 592 (3.81, 4.41, 66.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.7, residual support = 135.3: * O T HD2 PRO 58 - HA PRO 58 3.79 +/- 0.00 99.520% * 99.1897% (0.95 6.70 135.32) = 99.999% kept HB2 CYS 53 - HA PRO 58 9.30 +/- 0.45 0.476% * 0.1067% (0.34 0.02 0.02) = 0.001% HA VAL 83 - HA PRO 58 24.12 +/- 0.46 0.002% * 0.3066% (0.98 0.02 0.02) = 0.000% T HA GLU- 100 - HA PRO 58 24.96 +/- 0.32 0.001% * 0.3100% (0.99 0.02 0.02) = 0.000% T HA LYS+ 38 - HA PRO 58 24.43 +/- 0.29 0.001% * 0.0870% (0.28 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 593 (4.41, 2.35, 31.07 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 135.3: * O T HA PRO 58 - HB2 PRO 58 2.30 +/- 0.00 99.744% * 98.1366% (1.00 5.98 135.32) = 100.000% kept HA ILE 56 - HB2 PRO 58 6.27 +/- 0.16 0.247% * 0.0913% (0.28 0.02 0.32) = 0.000% HA GLN 17 - HB2 PRO 58 12.62 +/- 0.59 0.004% * 0.1727% (0.53 0.02 0.02) = 0.000% HA THR 46 - HB2 PRO 58 13.22 +/- 0.29 0.003% * 0.1991% (0.61 0.02 0.02) = 0.000% HA GLU- 15 - HB2 PRO 58 18.36 +/- 0.56 0.000% * 0.3275% (1.00 0.02 0.02) = 0.000% HA LEU 123 - HB2 PRO 58 15.78 +/- 0.65 0.001% * 0.1232% (0.38 0.02 0.02) = 0.000% HA LEU 40 - HB2 PRO 58 20.77 +/- 0.30 0.000% * 0.3168% (0.97 0.02 0.02) = 0.000% HA SER 13 - HB2 PRO 58 23.54 +/- 1.11 0.000% * 0.3275% (1.00 0.02 0.02) = 0.000% HA SER 37 - HB2 PRO 58 27.59 +/- 0.34 0.000% * 0.1727% (0.53 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PRO 58 22.91 +/- 0.29 0.000% * 0.0507% (0.15 0.02 0.02) = 0.000% HA ASN 35 - HB2 PRO 58 27.18 +/- 0.35 0.000% * 0.0819% (0.25 0.02 0.02) = 0.000% Distance limit 3.04 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 = 4.23, residual support = 135.3: * O T HB3 PRO 58 - HB2 PRO 58 1.75 +/- 0.00 99.992% * 96.9293% (0.84 4.23 135.32) = 100.000% kept HB ILE 56 - HB2 PRO 58 8.99 +/- 0.16 0.006% * 0.4584% (0.84 0.02 0.32) = 0.000% HG2 ARG+ 54 - HB2 PRO 58 11.05 +/- 0.34 0.002% * 0.0847% (0.15 0.02 0.02) = 0.000% HB2 MET 92 - HB2 PRO 58 17.08 +/- 0.60 0.000% * 0.5296% (0.97 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 PRO 58 17.30 +/- 0.33 0.000% * 0.2256% (0.41 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 PRO 58 22.15 +/- 0.42 0.000% * 0.5488% (1.00 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 PRO 58 17.25 +/- 0.39 0.000% * 0.0961% (0.18 0.02 0.02) = 0.000% T QB LYS+ 81 - HB2 PRO 58 23.12 +/- 0.38 0.000% * 0.2060% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PRO 58 27.23 +/- 0.52 0.000% * 0.5191% (0.95 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PRO 58 22.80 +/- 0.59 0.000% * 0.1694% (0.31 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PRO 58 22.58 +/- 0.56 0.000% * 0.1368% (0.25 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 58 29.52 +/- 2.07 0.000% * 0.0961% (0.18 0.02 0.02) = 0.000% Distance limit 2.49 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 = 135.3: * O T HG2 PRO 58 - HB2 PRO 58 2.96 +/- 0.00 99.955% * 98.0356% (1.00 4.00 135.32) = 100.000% kept T HG3 PRO 52 - HB2 PRO 58 13.50 +/- 0.37 0.011% * 0.4902% (1.00 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 PRO 58 11.49 +/- 0.33 0.030% * 0.1513% (0.31 0.02 0.02) = 0.000% HB2 PRO 68 - HB2 PRO 58 17.34 +/- 1.25 0.003% * 0.1840% (0.38 0.02 0.02) = 0.000% HB2 GLU- 14 - HB2 PRO 58 20.76 +/- 1.71 0.001% * 0.4858% (0.99 0.02 0.02) = 0.000% HG2 MET 11 - HB2 PRO 58 29.23 +/- 2.08 0.000% * 0.4805% (0.98 0.02 0.02) = 0.000% QB GLN 32 - HB2 PRO 58 25.96 +/- 0.43 0.000% * 0.0970% (0.20 0.02 0.02) = 0.000% HB VAL 24 - HB2 PRO 58 27.26 +/- 0.88 0.000% * 0.0756% (0.15 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.02 A, kept. Peak 597 (3.81, 2.35, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.62, residual support = 135.3: * O T HD2 PRO 58 - HB2 PRO 58 3.53 +/- 0.00 99.742% * 99.1789% (0.95 6.62 135.32) = 100.000% kept HB2 CYS 53 - HB2 PRO 58 9.63 +/- 0.51 0.257% * 0.1081% (0.34 0.02 0.02) = 0.000% HA VAL 83 - HB2 PRO 58 26.05 +/- 0.44 0.001% * 0.3107% (0.98 0.02 0.02) = 0.000% T HA GLU- 100 - HB2 PRO 58 26.99 +/- 0.33 0.001% * 0.3142% (0.99 0.02 0.02) = 0.000% T HA LYS+ 38 - HB2 PRO 58 26.45 +/- 0.31 0.001% * 0.0881% (0.28 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 598 (4.41, 1.89, 31.07 ppm): 11 chemical-shift based assignments, quality = 0.835, support = 6.22, residual support = 135.3: * O T HA PRO 58 - HB3 PRO 58 2.73 +/- 0.00 99.090% * 98.2071% (0.84 6.22 135.32) = 99.999% kept T HA ILE 56 - HB3 PRO 58 6.01 +/- 0.11 0.885% * 0.0878% (0.23 0.02 0.32) = 0.001% HA GLN 17 - HB3 PRO 58 12.77 +/- 0.55 0.010% * 0.1662% (0.44 0.02 0.02) = 0.000% HA THR 46 - HB3 PRO 58 13.55 +/- 0.27 0.007% * 0.1916% (0.51 0.02 0.02) = 0.000% HA LEU 123 - HB3 PRO 58 14.26 +/- 0.65 0.005% * 0.1185% (0.31 0.02 0.02) = 0.000% HA GLU- 15 - HB3 PRO 58 18.43 +/- 0.49 0.001% * 0.3151% (0.83 0.02 0.02) = 0.000% HA LEU 40 - HB3 PRO 58 19.79 +/- 0.36 0.001% * 0.3048% (0.81 0.02 0.02) = 0.000% HA SER 13 - HB3 PRO 58 23.84 +/- 1.03 0.000% * 0.3151% (0.83 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PRO 58 21.94 +/- 0.34 0.000% * 0.0487% (0.13 0.02 0.02) = 0.000% HA SER 37 - HB3 PRO 58 26.94 +/- 0.35 0.000% * 0.1662% (0.44 0.02 0.02) = 0.000% HA ASN 35 - HB3 PRO 58 26.43 +/- 0.40 0.000% * 0.0788% (0.21 0.02 0.02) = 0.000% Distance limit 3.28 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 = 4.23, residual support = 135.3: * O T HB2 PRO 58 - HB3 PRO 58 1.75 +/- 0.00 99.998% * 98.9828% (0.84 4.23 135.32) = 100.000% kept HB2 GLN 116 - HB3 PRO 58 10.79 +/- 0.62 0.002% * 0.2650% (0.47 0.02 0.02) = 0.000% T HB3 PHE 97 - HB3 PRO 58 16.77 +/- 0.38 0.000% * 0.3399% (0.61 0.02 0.02) = 0.000% HG2 PRO 52 - HB3 PRO 58 15.19 +/- 0.40 0.000% * 0.0722% (0.13 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 PRO 58 26.91 +/- 0.56 0.000% * 0.2099% (0.37 0.02 0.02) = 0.000% HG3 GLU- 25 - HB3 PRO 58 31.31 +/- 0.32 0.000% * 0.1302% (0.23 0.02 0.02) = 0.000% Distance limit 2.52 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 = 4.23, residual support = 135.3: * O T HG2 PRO 58 - HB3 PRO 58 2.31 +/- 0.00 99.990% * 98.1400% (0.84 4.23 135.32) = 100.000% kept T HG3 PRO 52 - HB3 PRO 58 13.83 +/- 0.37 0.002% * 0.4641% (0.84 0.02 0.02) = 0.000% HB2 PRO 93 - HB3 PRO 58 11.56 +/- 0.33 0.006% * 0.1433% (0.26 0.02 0.02) = 0.000% HB2 PRO 68 - HB3 PRO 58 16.79 +/- 1.11 0.001% * 0.1742% (0.31 0.02 0.02) = 0.000% T HB2 GLU- 14 - HB3 PRO 58 21.13 +/- 1.60 0.000% * 0.4600% (0.83 0.02 0.02) = 0.000% T HG2 MET 11 - HB3 PRO 58 29.60 +/- 1.99 0.000% * 0.4549% (0.82 0.02 0.02) = 0.000% QB GLN 32 - HB3 PRO 58 25.68 +/- 0.40 0.000% * 0.0919% (0.17 0.02 0.02) = 0.000% HB VAL 24 - HB3 PRO 58 27.33 +/- 0.88 0.000% * 0.0716% (0.13 0.02 0.02) = 0.000% Distance limit 2.45 A violated in 0 structures by 0.00 A, kept. Peak 602 (3.81, 1.89, 31.07 ppm): 5 chemical-shift based assignments, quality = 0.79, support = 7.07, residual support = 135.3: * O T HD2 PRO 58 - HB3 PRO 58 4.12 +/- 0.00 99.638% * 99.2311% (0.79 7.07 135.32) = 100.000% kept HB2 CYS 53 - HB3 PRO 58 10.60 +/- 0.46 0.357% * 0.1012% (0.28 0.02 0.02) = 0.000% HA VAL 83 - HB3 PRO 58 25.84 +/- 0.43 0.002% * 0.2909% (0.82 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 PRO 58 26.08 +/- 0.36 0.002% * 0.2942% (0.83 0.02 0.02) = 0.000% T HA LYS+ 38 - HB3 PRO 58 25.58 +/- 0.36 0.002% * 0.0825% (0.23 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.24 A, kept. Peak 603 (4.41, 2.08, 28.60 ppm): 22 chemical-shift based assignments, quality = 0.972, support = 5.78, residual support = 130.0: * O T HA PRO 58 - HG2 PRO 58 3.97 +/- 0.00 48.053% * 92.5337% (1.00 5.98 135.32) = 96.083% kept HA ILE 56 - HG2 PRO 58 4.04 +/- 0.16 43.678% * 4.1223% (0.28 0.96 0.32) = 3.891% kept HA THR 46 - HG3 PRO 52 5.43 +/- 0.23 7.540% * 0.1520% (0.49 0.02 0.02) = 0.025% HA ILE 56 - HG3 PRO 52 8.30 +/- 0.34 0.590% * 0.0697% (0.23 0.02 0.02) = 0.001% T HA PRO 58 - HG3 PRO 52 13.00 +/- 0.37 0.039% * 0.2506% (0.81 0.02 0.02) = 0.000% HA THR 46 - HG2 PRO 58 12.51 +/- 0.25 0.049% * 0.1877% (0.61 0.02 0.02) = 0.000% HA GLN 17 - HG2 PRO 58 14.44 +/- 0.57 0.022% * 0.1628% (0.53 0.02 0.02) = 0.000% HA LEU 123 - HG2 PRO 58 15.47 +/- 0.65 0.014% * 0.1162% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HG2 PRO 58 20.01 +/- 0.47 0.003% * 0.3088% (1.00 0.02 0.02) = 0.000% HA LEU 40 - HG2 PRO 58 20.57 +/- 0.38 0.002% * 0.2987% (0.97 0.02 0.02) = 0.000% HA GLN 17 - HG3 PRO 52 19.94 +/- 0.75 0.003% * 0.1318% (0.43 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 52 23.68 +/- 0.23 0.001% * 0.2418% (0.78 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 52 24.11 +/- 0.62 0.001% * 0.2500% (0.81 0.02 0.02) = 0.000% HA SER 13 - HG2 PRO 58 25.55 +/- 0.99 0.001% * 0.3088% (1.00 0.02 0.02) = 0.000% HA LEU 123 - HG3 PRO 52 24.85 +/- 0.60 0.001% * 0.0940% (0.30 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 52 29.58 +/- 1.25 0.000% * 0.2500% (0.81 0.02 0.02) = 0.000% HA LYS+ 99 - HG2 PRO 58 22.51 +/- 0.34 0.001% * 0.0478% (0.15 0.02 0.02) = 0.000% HA SER 37 - HG2 PRO 58 28.16 +/- 0.33 0.000% * 0.1628% (0.53 0.02 0.02) = 0.000% HA ASN 35 - HG2 PRO 58 27.17 +/- 0.44 0.000% * 0.0772% (0.25 0.02 0.02) = 0.000% HA LYS+ 99 - HG3 PRO 52 24.47 +/- 0.23 0.001% * 0.0387% (0.12 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 52 31.33 +/- 0.40 0.000% * 0.1318% (0.43 0.02 0.02) = 0.000% HA ASN 35 - HG3 PRO 52 28.30 +/- 0.48 0.000% * 0.0625% (0.20 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 604 (2.35, 2.08, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.29, support = 5.6, residual support = 185.2: O T HG2 PRO 52 - HG3 PRO 52 1.75 +/- 0.00 95.836% * 15.4205% (0.12 5.97 196.74) = 81.125% kept * O T HB2 PRO 58 - HG2 PRO 58 2.96 +/- 0.00 4.159% * 82.6711% (1.00 4.00 135.32) = 18.875% kept HB2 GLN 116 - HG2 PRO 58 9.83 +/- 0.59 0.003% * 0.2340% (0.57 0.02 0.02) = 0.000% T HB2 PRO 58 - HG3 PRO 52 13.50 +/- 0.37 0.000% * 0.3346% (0.81 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 PRO 58 16.96 +/- 0.40 0.000% * 0.3002% (0.73 0.02 0.02) = 0.000% T HG2 PRO 52 - HG2 PRO 58 13.32 +/- 0.41 0.001% * 0.0638% (0.15 0.02 0.02) = 0.000% HB2 GLN 116 - HG3 PRO 52 16.56 +/- 0.52 0.000% * 0.1895% (0.46 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 PRO 52 19.48 +/- 0.26 0.000% * 0.2430% (0.59 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 PRO 58 27.44 +/- 0.62 0.000% * 0.1853% (0.45 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 PRO 52 28.94 +/- 0.50 0.000% * 0.1500% (0.36 0.02 0.02) = 0.000% HG3 GLU- 25 - HG3 PRO 52 26.89 +/- 0.54 0.000% * 0.0930% (0.23 0.02 0.02) = 0.000% HG3 GLU- 25 - HG2 PRO 58 31.51 +/- 0.30 0.000% * 0.1149% (0.28 0.02 0.02) = 0.000% Distance limit 2.41 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 = 0.835, support = 4.23, residual support = 135.3: * O T HB3 PRO 58 - HG2 PRO 58 2.31 +/- 0.00 98.176% * 94.2369% (0.84 4.23 135.32) = 99.992% kept HB2 MET 92 - HG3 PRO 52 5.67 +/- 0.75 1.237% * 0.4169% (0.78 0.02 0.02) = 0.006% HB ILE 56 - HG3 PRO 52 5.97 +/- 0.37 0.355% * 0.3608% (0.68 0.02 0.02) = 0.001% HB ILE 56 - HG2 PRO 58 6.85 +/- 0.18 0.145% * 0.4457% (0.84 0.02 0.32) = 0.001% HG2 ARG+ 54 - HG3 PRO 52 8.04 +/- 0.38 0.058% * 0.0666% (0.12 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 PRO 52 11.44 +/- 0.57 0.007% * 0.1333% (0.25 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 PRO 58 10.56 +/- 0.40 0.011% * 0.0823% (0.15 0.02 0.02) = 0.000% T HB3 PRO 58 - HG3 PRO 52 13.83 +/- 0.37 0.002% * 0.3608% (0.68 0.02 0.02) = 0.000% HB2 MET 92 - HG2 PRO 58 15.09 +/- 0.58 0.001% * 0.5149% (0.97 0.02 0.02) = 0.000% T QB LYS+ 81 - HG3 PRO 52 13.87 +/- 0.68 0.002% * 0.1621% (0.30 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 PRO 52 14.27 +/- 0.42 0.002% * 0.1776% (0.33 0.02 0.02) = 0.000% QB LYS+ 106 - HG2 PRO 58 15.63 +/- 0.39 0.001% * 0.2194% (0.41 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 PRO 58 15.79 +/- 0.47 0.001% * 0.0934% (0.18 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 PRO 58 22.57 +/- 0.41 0.000% * 0.5336% (1.00 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 PRO 52 21.84 +/- 0.61 0.000% * 0.4320% (0.81 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 PRO 52 18.53 +/- 0.31 0.000% * 0.0756% (0.14 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 PRO 58 21.35 +/- 0.63 0.000% * 0.1647% (0.31 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 PRO 58 22.42 +/- 0.46 0.000% * 0.2003% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 PRO 58 27.33 +/- 0.56 0.000% * 0.5047% (0.95 0.02 0.02) = 0.000% QB LYS+ 33 - HG2 PRO 58 23.22 +/- 0.50 0.000% * 0.1330% (0.25 0.02 0.02) = 0.000% QB LYS+ 33 - HG3 PRO 52 24.20 +/- 0.48 0.000% * 0.1077% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 PRO 52 30.81 +/- 0.48 0.000% * 0.4086% (0.77 0.02 0.02) = 0.000% T HG3 MET 11 - HG2 PRO 58 31.68 +/- 2.01 0.000% * 0.0934% (0.18 0.02 0.02) = 0.000% T HG3 MET 11 - HG3 PRO 52 35.72 +/- 2.51 0.000% * 0.0756% (0.14 0.02 0.02) = 0.000% Distance limit 2.50 A violated in 0 structures by 0.00 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 = 135.3: * O T HD2 PRO 58 - HG2 PRO 58 2.91 +/- 0.00 98.124% * 98.2869% (0.95 6.62 135.32) = 99.998% kept HB2 CYS 53 - HG3 PRO 52 5.91 +/- 0.49 1.721% * 0.0867% (0.28 0.02 49.35) = 0.002% T HD2 PRO 58 - HG3 PRO 52 9.99 +/- 0.37 0.062% * 0.2406% (0.77 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 PRO 58 9.38 +/- 0.42 0.091% * 0.1071% (0.34 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 52 18.66 +/- 0.45 0.001% * 0.2493% (0.79 0.02 0.02) = 0.000% HA VAL 83 - HG2 PRO 58 25.28 +/- 0.42 0.000% * 0.3079% (0.98 0.02 0.02) = 0.000% HA GLU- 100 - HG2 PRO 58 26.66 +/- 0.36 0.000% * 0.3113% (0.99 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 52 27.85 +/- 0.42 0.000% * 0.2521% (0.80 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 58 26.49 +/- 0.37 0.000% * 0.0873% (0.28 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 52 29.05 +/- 0.30 0.000% * 0.0707% (0.23 0.02 0.02) = 0.000% Distance limit 3.13 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 = 2.99, residual support = 56.2: * O T HB2 PHE 59 - HA PHE 59 2.49 +/- 0.15 99.938% * 97.6098% (1.00 2.99 56.17) = 100.000% kept QB PHE 55 - HA PHE 59 9.35 +/- 0.17 0.038% * 0.5848% (0.90 0.02 0.02) = 0.000% HD3 PRO 68 - HA PHE 59 12.20 +/- 0.67 0.010% * 0.5447% (0.84 0.02 0.02) = 0.000% HB3 CYS 53 - HA PHE 59 12.47 +/- 0.47 0.007% * 0.3955% (0.61 0.02 0.02) = 0.000% HD3 PRO 93 - HA PHE 59 13.26 +/- 0.27 0.005% * 0.5221% (0.80 0.02 0.02) = 0.000% HD2 ARG+ 54 - HA PHE 59 15.02 +/- 0.82 0.002% * 0.3431% (0.53 0.02 0.02) = 0.000% Distance limit 3.24 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 = 3.96, residual support = 56.2: * O T HB3 PHE 59 - HA PHE 59 3.03 +/- 0.09 99.999% * 99.7742% (1.00 3.96 56.17) = 100.000% kept HB3 TRP 49 - HA PHE 59 20.58 +/- 0.19 0.001% * 0.2258% (0.45 0.02 0.02) = 0.000% Distance limit 3.69 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 = 2.99, residual support = 56.2: * O T HA PHE 59 - HB2 PHE 59 2.49 +/- 0.15 99.969% * 98.9315% (1.00 2.99 56.17) = 100.000% kept HA ASP- 113 - HB2 PHE 59 9.69 +/- 0.62 0.029% * 0.3742% (0.57 0.02 0.02) = 0.000% HA TRP 87 - HB2 PHE 59 18.89 +/- 0.71 0.001% * 0.4275% (0.65 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 PHE 59 18.62 +/- 0.54 0.001% * 0.1648% (0.25 0.02 0.02) = 0.000% HA ASN 35 - HB2 PHE 59 23.58 +/- 0.78 0.000% * 0.1020% (0.15 0.02 0.02) = 0.000% Distance limit 3.22 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 = 56.2: * O T HB3 PHE 59 - HB2 PHE 59 1.75 +/- 0.00 100.000% * 99.7400% (1.00 3.44 56.17) = 100.000% kept HB3 TRP 49 - HB2 PHE 59 19.02 +/- 0.39 0.000% * 0.2600% (0.45 0.02 0.02) = 0.000% Distance limit 2.60 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 = 3.96, residual support = 56.2: * O T HA PHE 59 - HB3 PHE 59 3.03 +/- 0.09 99.946% * 99.1905% (1.00 3.96 56.17) = 100.000% kept HA ASP- 113 - HB3 PHE 59 10.87 +/- 0.36 0.048% * 0.2835% (0.57 0.02 0.02) = 0.000% HA TRP 87 - HB3 PHE 59 17.95 +/- 0.52 0.002% * 0.3239% (0.65 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 PHE 59 18.05 +/- 0.49 0.002% * 0.1249% (0.25 0.02 0.02) = 0.000% HA ASN 35 - HB3 PHE 59 22.81 +/- 0.54 0.001% * 0.0773% (0.15 0.02 0.02) = 0.000% Distance limit 3.44 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 = 56.2: * O T HB2 PHE 59 - HB3 PHE 59 1.75 +/- 0.00 99.978% * 97.9133% (1.00 3.44 56.17) = 100.000% kept QB PHE 55 - HB3 PHE 59 7.58 +/- 0.32 0.016% * 0.5105% (0.90 0.02 0.02) = 0.000% HD3 PRO 93 - HB3 PHE 59 10.34 +/- 0.28 0.002% * 0.4558% (0.80 0.02 0.02) = 0.000% HB3 CYS 53 - HB3 PHE 59 10.20 +/- 0.36 0.003% * 0.3453% (0.61 0.02 0.02) = 0.000% HD3 PRO 68 - HB3 PHE 59 14.23 +/- 0.68 0.000% * 0.4755% (0.84 0.02 0.02) = 0.000% HD2 ARG+ 54 - HB3 PHE 59 13.70 +/- 0.86 0.000% * 0.2995% (0.53 0.02 0.02) = 0.000% Distance limit 2.59 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 = 70.2: * O T HB2 PHE 60 - HA PHE 60 2.98 +/- 0.14 99.993% * 99.5069% (1.00 4.00 70.20) = 100.000% kept HB2 TRP 87 - HA PHE 60 14.79 +/- 0.41 0.007% * 0.4931% (0.99 0.02 0.02) = 0.000% Distance limit 3.72 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 = 70.2: * O T HB3 PHE 60 - HA PHE 60 2.70 +/- 0.20 99.950% * 98.9080% (1.00 4.00 70.20) = 100.000% kept HB2 PHE 97 - HA PHE 60 10.11 +/- 0.27 0.039% * 0.2602% (0.53 0.02 0.02) = 0.000% QE LYS+ 106 - HA PHE 60 13.62 +/- 0.97 0.007% * 0.4678% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 60 15.67 +/- 0.46 0.003% * 0.2407% (0.49 0.02 0.02) = 0.000% HB2 ASN 35 - HA PHE 60 19.81 +/- 0.42 0.001% * 0.1233% (0.25 0.02 0.02) = 0.000% Distance limit 3.28 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 = 70.2: * O T HA PHE 60 - HB2 PHE 60 2.98 +/- 0.14 99.914% * 99.2051% (1.00 4.00 70.20) = 100.000% kept HB THR 94 - HB2 PHE 60 10.49 +/- 0.52 0.054% * 0.1104% (0.22 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 60 13.57 +/- 0.63 0.012% * 0.3009% (0.61 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 60 14.69 +/- 0.26 0.007% * 0.1692% (0.34 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 60 15.57 +/- 0.48 0.005% * 0.1379% (0.28 0.02 0.02) = 0.000% QB SER 48 - HB2 PHE 60 14.69 +/- 0.28 0.007% * 0.0765% (0.15 0.02 0.02) = 0.000% Distance limit 3.70 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 = 70.2: * O T HB3 PHE 60 - HB2 PHE 60 1.75 +/- 0.00 99.998% * 98.9080% (1.00 4.00 70.20) = 100.000% kept HB2 PHE 97 - HB2 PHE 60 12.00 +/- 0.45 0.001% * 0.2602% (0.53 0.02 0.02) = 0.000% QE LYS+ 106 - HB2 PHE 60 14.40 +/- 1.13 0.000% * 0.4678% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 PHE 60 14.97 +/- 0.41 0.000% * 0.2407% (0.49 0.02 0.02) = 0.000% HB2 ASN 35 - HB2 PHE 60 20.93 +/- 0.46 0.000% * 0.1233% (0.25 0.02 0.02) = 0.000% Distance limit 2.69 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 = 70.2: * O T HA PHE 60 - HB3 PHE 60 2.70 +/- 0.20 99.938% * 99.2051% (1.00 4.00 70.20) = 100.000% kept HB THR 94 - HB3 PHE 60 9.86 +/- 0.82 0.043% * 0.1104% (0.22 0.02 0.02) = 0.000% QB SER 117 - HB3 PHE 60 13.01 +/- 0.73 0.008% * 0.3009% (0.61 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 PHE 60 15.02 +/- 0.19 0.004% * 0.1692% (0.34 0.02 0.02) = 0.000% HA LYS+ 121 - HB3 PHE 60 14.98 +/- 0.65 0.004% * 0.1379% (0.28 0.02 0.02) = 0.000% QB SER 48 - HB3 PHE 60 14.88 +/- 0.28 0.004% * 0.0765% (0.15 0.02 0.02) = 0.000% Distance limit 3.54 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 = 70.2: * O T HB2 PHE 60 - HB3 PHE 60 1.75 +/- 0.00 100.000% * 99.5069% (1.00 4.00 70.20) = 100.000% kept HB2 TRP 87 - HB3 PHE 60 13.86 +/- 0.84 0.000% * 0.4931% (0.99 0.02 0.02) = 0.000% Distance limit 2.68 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 2.13 +/- 0.01 99.875% * 93.9366% (1.00 2.21 17.95) = 99.999% kept QG LYS+ 66 - HA ALA 61 7.29 +/- 0.76 0.074% * 0.7093% (0.84 0.02 0.02) = 0.001% HB3 LEU 67 - HA ALA 61 9.54 +/- 0.52 0.013% * 0.8195% (0.97 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 61 11.11 +/- 0.68 0.005% * 0.7366% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 61 9.26 +/- 0.40 0.016% * 0.2361% (0.28 0.02 0.02) = 0.000% T QB ALA 110 - HA ALA 61 11.62 +/- 0.49 0.004% * 0.7839% (0.92 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 61 11.36 +/- 0.39 0.005% * 0.5493% (0.65 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 61 11.49 +/- 0.67 0.004% * 0.1680% (0.20 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 61 13.26 +/- 1.19 0.002% * 0.1680% (0.20 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 61 17.81 +/- 1.40 0.000% * 0.8032% (0.95 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 61 18.39 +/- 1.65 0.000% * 0.3807% (0.45 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 61 17.14 +/- 0.91 0.000% * 0.2621% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 61 23.58 +/- 1.17 0.000% * 0.4467% (0.53 0.02 0.02) = 0.000% Distance limit 2.88 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 2.13 +/- 0.01 99.392% * 96.5602% (1.00 2.21 17.95) = 99.998% kept HD3 PRO 58 - QB ALA 61 5.41 +/- 0.13 0.380% * 0.3913% (0.45 0.02 1.06) = 0.002% HD3 PRO 58 - QB ALA 110 6.03 +/- 0.43 0.212% * 0.2896% (0.33 0.02 0.02) = 0.001% HD2 PRO 68 - QB ALA 61 11.09 +/- 0.43 0.005% * 0.8257% (0.95 0.02 0.02) = 0.000% T HA ALA 61 - QB ALA 110 11.62 +/- 0.49 0.004% * 0.6459% (0.74 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 61 11.75 +/- 0.33 0.004% * 0.1943% (0.22 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 110 12.71 +/- 0.54 0.002% * 0.1438% (0.16 0.02 0.02) = 0.000% HD2 PRO 68 - QB ALA 110 18.86 +/- 0.75 0.000% * 0.6110% (0.70 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 61 17.59 +/- 0.51 0.000% * 0.1943% (0.22 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 110 18.27 +/- 0.62 0.000% * 0.1438% (0.16 0.02 0.02) = 0.000% Distance limit 2.83 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 2.99 +/- 0.13 99.997% * 99.6240% (1.00 3.00 41.03) = 100.000% kept HB2 PRO 52 - HA ASP- 62 16.96 +/- 0.46 0.003% * 0.3760% (0.57 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 0 structures by 0.00 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 2.66 +/- 0.16 99.998% * 98.2309% (0.98 3.00 41.03) = 100.000% kept HG3 MET 96 - HA ASP- 62 17.81 +/- 0.37 0.001% * 0.5795% (0.87 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 62 24.66 +/- 1.78 0.000% * 0.4322% (0.65 0.02 0.02) = 0.000% HB3 ASP- 86 - HA ASP- 62 27.02 +/- 0.59 0.000% * 0.4322% (0.65 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 62 25.81 +/- 0.56 0.000% * 0.3252% (0.49 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 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 2.99 +/- 0.13 99.971% * 98.8355% (1.00 3.00 41.03) = 100.000% kept HA SER 117 - HB2 ASP- 62 11.82 +/- 0.50 0.029% * 0.3730% (0.57 0.02 0.02) = 0.000% HB THR 26 - HB2 ASP- 62 23.58 +/- 0.46 0.000% * 0.6082% (0.92 0.02 0.02) = 0.000% HA SER 82 - HB2 ASP- 62 27.71 +/- 0.42 0.000% * 0.1832% (0.28 0.02 0.02) = 0.000% Distance limit 3.22 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% * 98.2309% (0.98 3.00 41.03) = 100.000% kept HG3 MET 96 - HB2 ASP- 62 16.44 +/- 0.55 0.000% * 0.5795% (0.87 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 62 25.35 +/- 1.56 0.000% * 0.4322% (0.65 0.02 0.02) = 0.000% HB3 ASP- 86 - HB2 ASP- 62 26.08 +/- 0.68 0.000% * 0.4322% (0.65 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 62 26.64 +/- 0.59 0.000% * 0.3252% (0.49 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 2.66 +/- 0.16 99.989% * 98.8355% (0.98 3.00 41.03) = 100.000% kept HA SER 117 - HB3 ASP- 62 12.73 +/- 0.56 0.010% * 0.3730% (0.55 0.02 0.02) = 0.000% HB THR 26 - HB3 ASP- 62 23.79 +/- 0.35 0.000% * 0.6082% (0.90 0.02 0.02) = 0.000% HA SER 82 - HB3 ASP- 62 28.10 +/- 0.31 0.000% * 0.1832% (0.27 0.02 0.02) = 0.000% Distance limit 3.23 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% * 99.6240% (0.98 3.00 41.03) = 100.000% kept T HB2 PRO 52 - HB3 ASP- 62 15.25 +/- 0.47 0.000% * 0.3760% (0.55 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 = 243.6: * O T HB2 LEU 63 - HA LEU 63 2.97 +/- 0.04 99.803% * 97.4956% (1.00 6.28 243.62) = 99.999% kept HB3 ASP- 44 - HA LEU 63 9.35 +/- 0.27 0.106% * 0.3043% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 63 10.66 +/- 0.59 0.051% * 0.2784% (0.90 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 63 13.60 +/- 0.41 0.011% * 0.2008% (0.65 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 63 14.69 +/- 0.98 0.007% * 0.2486% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LEU 63 14.97 +/- 0.57 0.006% * 0.1757% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LEU 63 17.46 +/- 0.42 0.002% * 0.2593% (0.84 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 63 17.67 +/- 0.34 0.002% * 0.2132% (0.69 0.02 0.02) = 0.000% HB2 LEU 31 - HA LEU 63 20.01 +/- 0.49 0.001% * 0.2784% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 63 15.12 +/- 0.45 0.006% * 0.0479% (0.15 0.02 0.02) = 0.000% HB3 LEU 80 - HA LEU 63 21.39 +/- 1.28 0.001% * 0.3043% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LEU 63 19.97 +/- 0.47 0.001% * 0.1392% (0.45 0.02 0.02) = 0.000% QB ALA 88 - HA LEU 63 18.40 +/- 0.49 0.002% * 0.0544% (0.18 0.02 0.02) = 0.000% Distance limit 3.29 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 = 243.6: * O T HB3 LEU 63 - HA LEU 63 2.59 +/- 0.14 97.990% * 99.1436% (1.00 5.98 243.62) = 99.997% kept QD1 LEU 123 - HA LEU 63 5.58 +/- 0.96 1.410% * 0.1131% (0.34 0.02 0.02) = 0.002% QG1 VAL 70 - HA LEU 63 6.36 +/- 0.45 0.522% * 0.1878% (0.57 0.02 0.02) = 0.001% QG1 VAL 18 - HA LEU 63 8.95 +/- 0.38 0.063% * 0.2278% (0.69 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 63 11.67 +/- 0.75 0.014% * 0.1131% (0.34 0.02 0.02) = 0.000% QG1 VAL 108 - HA LEU 63 15.70 +/- 0.26 0.002% * 0.2145% (0.65 0.02 0.02) = 0.000% Distance limit 3.37 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 = 243.6: * O T HG LEU 63 - HA LEU 63 2.77 +/- 0.26 99.900% * 99.3739% (1.00 5.98 243.62) = 100.000% kept QG1 VAL 107 - HA LEU 63 9.19 +/- 0.44 0.093% * 0.0513% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 63 14.41 +/- 0.64 0.006% * 0.2540% (0.76 0.02 0.02) = 0.000% QG2 VAL 24 - HA LEU 63 20.23 +/- 0.48 0.001% * 0.3208% (0.97 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 643 (0.58, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.595, support = 5.71, residual support = 243.6: T QD2 LEU 63 - HA LEU 63 2.20 +/- 0.28 95.925% * 36.0599% (0.57 5.71 243.62) = 93.301% kept * T QD1 LEU 63 - HA LEU 63 3.84 +/- 0.09 3.930% * 63.1869% (1.00 5.67 243.62) = 6.698% kept QD2 LEU 115 - HA LEU 63 7.09 +/- 0.67 0.131% * 0.1863% (0.84 0.02 0.02) = 0.001% T QD1 LEU 104 - HA LEU 63 10.64 +/- 0.54 0.010% * 0.1263% (0.57 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 12.45 +/- 0.32 0.004% * 0.2230% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 18.33 +/- 0.48 0.000% * 0.1786% (0.80 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 63 19.12 +/- 0.60 0.000% * 0.0391% (0.18 0.02 0.02) = 0.000% Distance limit 2.78 A violated in 0 structures by 0.01 A, kept. Peak 644 (0.57, 3.50, 57.67 ppm): 8 chemical-shift based assignments, quality = 0.978, support = 5.58, residual support = 238.1: * T QD2 LEU 63 - HA LEU 63 2.20 +/- 0.28 95.923% * 63.6822% (1.00 5.71 243.62) = 97.750% kept T QD1 LEU 63 - HA LEU 63 3.84 +/- 0.09 3.930% * 35.7677% (0.57 5.67 243.62) = 2.249% QD2 LEU 115 - HA LEU 63 7.09 +/- 0.67 0.131% * 0.0556% (0.25 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 63 11.46 +/- 0.34 0.006% * 0.1352% (0.61 0.02 0.02) = 0.000% QD2 LEU 98 - HA LEU 63 11.65 +/- 0.49 0.005% * 0.0917% (0.41 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 63 12.45 +/- 0.32 0.004% * 0.1262% (0.57 0.02 0.02) = 0.000% QD1 LEU 80 - HA LEU 63 17.49 +/- 1.62 0.000% * 0.0917% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 63 18.33 +/- 0.48 0.000% * 0.0496% (0.22 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.01 A, kept. Peak 645 (3.50, 1.34, 41.55 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 6.28, residual support = 243.6: * O T HA LEU 63 - HB2 LEU 63 2.97 +/- 0.04 99.997% * 99.6385% (1.00 6.28 243.62) = 100.000% kept T HB2 HIS 22 - HB2 LEU 63 19.73 +/- 0.88 0.001% * 0.2424% (0.76 0.02 0.02) = 0.000% HA2 GLY 101 - HB2 LEU 63 19.24 +/- 0.42 0.001% * 0.1191% (0.38 0.02 0.02) = 0.000% Distance limit 3.54 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 = 243.6: * O T HB3 LEU 63 - HB2 LEU 63 1.75 +/- 0.00 99.926% * 99.1887% (1.00 6.31 243.62) = 100.000% kept QG1 VAL 18 - HB2 LEU 63 7.12 +/- 0.44 0.024% * 0.2158% (0.69 0.02 0.02) = 0.000% QG1 VAL 70 - HB2 LEU 63 7.09 +/- 0.47 0.026% * 0.1779% (0.57 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 63 7.43 +/- 0.91 0.022% * 0.1072% (0.34 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 63 10.97 +/- 0.89 0.002% * 0.1072% (0.34 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 63 13.84 +/- 0.28 0.000% * 0.2032% (0.65 0.02 0.02) = 0.000% Distance limit 2.72 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 = 243.6: * O T HG LEU 63 - HB2 LEU 63 2.62 +/- 0.17 99.831% * 99.4069% (1.00 6.31 243.62) = 100.000% kept QG1 VAL 107 - HB2 LEU 63 7.93 +/- 0.55 0.162% * 0.0486% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 LEU 63 13.29 +/- 0.80 0.007% * 0.2406% (0.76 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LEU 63 18.24 +/- 0.46 0.001% * 0.3039% (0.97 0.02 0.02) = 0.000% Distance limit 3.04 A violated in 0 structures by 0.00 A, kept. Peak 649 (0.58, 1.34, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.964, support = 6.23, residual support = 243.6: * O T QD1 LEU 63 - HB2 LEU 63 2.26 +/- 0.11 86.067% * 63.3204% (1.00 6.23 243.62) = 91.698% kept O T QD2 LEU 63 - HB2 LEU 63 3.11 +/- 0.19 13.707% * 35.9927% (0.57 6.25 243.62) = 8.301% kept QD2 LEU 115 - HB2 LEU 63 6.47 +/- 0.85 0.209% * 0.1699% (0.84 0.02 0.02) = 0.001% T QD1 LEU 73 - HB2 LEU 63 10.87 +/- 0.48 0.007% * 0.2034% (1.00 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 63 10.64 +/- 0.56 0.008% * 0.1151% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 16.15 +/- 0.49 0.001% * 0.1629% (0.80 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 63 17.03 +/- 0.64 0.001% * 0.0356% (0.18 0.02 0.02) = 0.000% Distance limit 2.99 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 = 0.662, support = 6.23, residual support = 243.6: O T QD1 LEU 63 - HB2 LEU 63 2.26 +/- 0.11 86.054% * 35.8761% (0.57 6.23 243.62) = 77.977% kept * O T QD2 LEU 63 - HB2 LEU 63 3.11 +/- 0.19 13.705% * 63.6218% (1.00 6.25 243.62) = 22.023% kept QD2 LEU 115 - HB2 LEU 63 6.47 +/- 0.85 0.209% * 0.0508% (0.25 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 LEU 63 10.12 +/- 0.49 0.011% * 0.1235% (0.61 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 LEU 63 10.11 +/- 0.58 0.012% * 0.0837% (0.41 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 63 10.87 +/- 0.48 0.007% * 0.1152% (0.57 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 LEU 63 15.28 +/- 1.67 0.001% * 0.0837% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 63 16.15 +/- 0.49 0.001% * 0.0453% (0.22 0.02 0.02) = 0.000% Distance limit 2.99 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 = 243.6: * O T HA LEU 63 - HB3 LEU 63 2.59 +/- 0.14 99.999% * 99.6203% (1.00 5.98 243.62) = 100.000% kept HB2 HIS 22 - HB3 LEU 63 20.46 +/- 1.03 0.000% * 0.2547% (0.76 0.02 0.02) = 0.000% HA2 GLY 101 - HB3 LEU 63 18.14 +/- 0.56 0.001% * 0.1251% (0.38 0.02 0.02) = 0.000% Distance limit 3.39 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 = 243.6: * O T HB2 LEU 63 - HB3 LEU 63 1.75 +/- 0.00 99.976% * 97.5083% (1.00 6.31 243.62) = 100.000% kept HB3 ASP- 44 - HB3 LEU 63 7.36 +/- 0.43 0.019% * 0.3027% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HB3 LEU 63 11.73 +/- 0.77 0.001% * 0.2770% (0.90 0.02 0.02) = 0.000% HG LEU 98 - HB3 LEU 63 12.31 +/- 0.86 0.001% * 0.2473% (0.80 0.02 0.02) = 0.000% HB3 PRO 93 - HB3 LEU 63 12.24 +/- 0.52 0.001% * 0.1998% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LEU 63 13.41 +/- 0.58 0.001% * 0.1749% (0.57 0.02 0.02) = 0.000% QB ALA 84 - HB3 LEU 63 15.76 +/- 0.48 0.000% * 0.2122% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LEU 63 16.41 +/- 0.69 0.000% * 0.2580% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LEU 63 13.08 +/- 0.55 0.001% * 0.0477% (0.15 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LEU 63 17.79 +/- 0.74 0.000% * 0.2770% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LEU 63 19.16 +/- 1.54 0.000% * 0.3027% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LEU 63 18.57 +/- 0.59 0.000% * 0.1385% (0.45 0.02 0.02) = 0.000% QB ALA 88 - HB3 LEU 63 16.50 +/- 0.45 0.000% * 0.0541% (0.18 0.02 0.02) = 0.000% Distance limit 2.62 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 = 243.6: * O T HG LEU 63 - HB3 LEU 63 2.91 +/- 0.25 99.722% * 99.3761% (1.00 6.00 243.62) = 100.000% kept QG1 VAL 107 - HB3 LEU 63 8.06 +/- 0.63 0.268% * 0.0511% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 63 14.47 +/- 0.85 0.008% * 0.2532% (0.76 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 LEU 63 18.25 +/- 0.63 0.002% * 0.3197% (0.97 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.01 A, kept. Peak 655 (0.58, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.826, support = 5.93, residual support = 243.6: * O T QD1 LEU 63 - HB3 LEU 63 2.47 +/- 0.12 45.916% * 63.2963% (1.00 5.92 243.62) = 59.952% kept O T QD2 LEU 63 - HB3 LEU 63 2.43 +/- 0.32 53.955% * 35.9821% (0.57 5.95 243.62) = 40.048% kept QD2 LEU 115 - HB3 LEU 63 7.17 +/- 0.92 0.102% * 0.1785% (0.84 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 63 9.42 +/- 0.54 0.018% * 0.1210% (0.57 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 63 10.66 +/- 0.71 0.008% * 0.2137% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 16.47 +/- 0.62 0.001% * 0.1711% (0.80 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 63 17.10 +/- 0.82 0.000% * 0.0374% (0.18 0.02 0.02) = 0.000% Distance limit 2.94 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 = 0.859, support = 5.94, residual support = 243.6: * O T QD2 LEU 63 - HB3 LEU 63 2.43 +/- 0.32 53.949% * 63.6075% (1.00 5.95 243.62) = 67.575% kept O T QD1 LEU 63 - HB3 LEU 63 2.47 +/- 0.12 45.911% * 35.8649% (0.57 5.92 243.62) = 32.425% kept QD2 LEU 115 - HB3 LEU 63 7.17 +/- 0.92 0.102% * 0.0533% (0.25 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 63 9.54 +/- 0.65 0.015% * 0.1297% (0.61 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 63 9.61 +/- 0.69 0.014% * 0.0879% (0.41 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 63 10.66 +/- 0.71 0.008% * 0.1211% (0.57 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 63 15.63 +/- 1.78 0.001% * 0.0879% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 63 16.47 +/- 0.62 0.001% * 0.0476% (0.22 0.02 0.02) = 0.000% Distance limit 2.94 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 = 243.6: * O T HA LEU 63 - HG LEU 63 2.77 +/- 0.26 99.998% * 99.6203% (1.00 5.98 243.62) = 100.000% kept HA2 GLY 101 - HG LEU 63 19.59 +/- 1.11 0.001% * 0.1251% (0.38 0.02 0.02) = 0.000% HB2 HIS 22 - HG LEU 63 21.69 +/- 0.96 0.001% * 0.2547% (0.76 0.02 0.02) = 0.000% Distance limit 4.16 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 = 243.6: * O T HB2 LEU 63 - HG LEU 63 2.62 +/- 0.17 99.789% * 97.5083% (1.00 6.31 243.62) = 99.999% kept HB3 ASP- 44 - HG LEU 63 7.96 +/- 0.63 0.151% * 0.3027% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HG LEU 63 11.40 +/- 0.73 0.019% * 0.2770% (0.90 0.02 0.02) = 0.000% HB3 PRO 93 - HG LEU 63 11.64 +/- 0.52 0.014% * 0.1998% (0.65 0.02 0.02) = 0.000% HG LEU 98 - HG LEU 63 13.55 +/- 1.42 0.008% * 0.2473% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG LEU 63 15.10 +/- 0.66 0.003% * 0.2580% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG LEU 63 15.01 +/- 1.20 0.004% * 0.1749% (0.57 0.02 0.02) = 0.000% QB ALA 84 - HG LEU 63 16.34 +/- 0.43 0.002% * 0.2122% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG LEU 63 13.34 +/- 0.58 0.007% * 0.0477% (0.15 0.02 0.02) = 0.000% HB2 LEU 31 - HG LEU 63 19.71 +/- 1.14 0.001% * 0.2770% (0.90 0.02 0.02) = 0.000% HB3 LEU 80 - HG LEU 63 20.32 +/- 1.01 0.001% * 0.3027% (0.98 0.02 0.02) = 0.000% QB ALA 88 - HG LEU 63 16.71 +/- 0.57 0.002% * 0.0541% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG LEU 63 20.47 +/- 1.03 0.001% * 0.1385% (0.45 0.02 0.02) = 0.000% Distance limit 3.27 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 = 243.6: * O T HB3 LEU 63 - HG LEU 63 2.91 +/- 0.25 97.035% * 99.1466% (1.00 6.00 243.62) = 99.996% kept QD1 LEU 123 - HG LEU 63 5.86 +/- 0.87 1.981% * 0.1127% (0.34 0.02 0.02) = 0.002% QG1 VAL 70 - HG LEU 63 7.19 +/- 0.89 0.786% * 0.1871% (0.57 0.02 0.02) = 0.002% QG1 VAL 18 - HG LEU 63 8.92 +/- 0.72 0.164% * 0.2270% (0.69 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 63 12.19 +/- 1.10 0.025% * 0.1127% (0.34 0.02 0.02) = 0.000% QG1 VAL 108 - HG LEU 63 13.75 +/- 0.40 0.010% * 0.2138% (0.65 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.843, support = 5.66, residual support = 243.6: * O T QD1 LEU 63 - HG LEU 63 2.11 +/- 0.01 49.948% * 63.1873% (1.00 5.65 243.62) = 63.746% kept O T QD2 LEU 63 - HG LEU 63 2.11 +/- 0.02 49.779% * 36.0568% (0.57 5.69 243.62) = 36.253% kept QD2 LEU 115 - HG LEU 63 5.43 +/- 0.97 0.267% * 0.1869% (0.84 0.02 0.02) = 0.001% T QD1 LEU 104 - HG LEU 63 10.32 +/- 0.96 0.005% * 0.1267% (0.57 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 12.27 +/- 0.80 0.001% * 0.2238% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 17.58 +/- 0.83 0.000% * 0.1792% (0.80 0.02 0.02) = 0.000% T QG1 VAL 83 - HG LEU 63 18.25 +/- 0.68 0.000% * 0.0392% (0.18 0.02 0.02) = 0.000% Distance limit 2.45 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 = 0.844, support = 5.68, residual support = 243.6: * O T QD2 LEU 63 - HG LEU 63 2.11 +/- 0.02 49.779% * 63.6789% (1.00 5.69 243.62) = 63.954% kept O T QD1 LEU 63 - HG LEU 63 2.11 +/- 0.01 49.947% * 35.7691% (0.57 5.65 243.62) = 36.045% kept QD2 LEU 115 - HG LEU 63 5.43 +/- 0.97 0.267% * 0.0558% (0.25 0.02 0.02) = 0.000% QG2 VAL 41 - HG LEU 63 11.12 +/- 0.77 0.003% * 0.1357% (0.61 0.02 0.02) = 0.000% QD2 LEU 98 - HG LEU 63 10.75 +/- 0.58 0.003% * 0.0920% (0.41 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 63 12.27 +/- 0.80 0.001% * 0.1267% (0.57 0.02 0.02) = 0.000% QD1 LEU 80 - HG LEU 63 16.76 +/- 1.55 0.000% * 0.0920% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 63 17.58 +/- 0.83 0.000% * 0.0498% (0.22 0.02 0.02) = 0.000% Distance limit 2.45 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 = 5.67, residual support = 243.6: * T HA LEU 63 - QD1 LEU 63 3.84 +/- 0.09 96.745% * 98.6756% (1.00 5.67 243.62) = 99.997% kept HB2 HIS 22 - QD1 LEU 73 9.67 +/- 0.29 0.390% * 0.2662% (0.76 0.02 0.02) = 0.001% HA2 GLY 101 - QD1 LEU 104 7.76 +/- 0.98 2.282% * 0.0320% (0.09 0.02 0.02) = 0.001% T HA LEU 63 - QD1 LEU 73 12.45 +/- 0.32 0.085% * 0.3483% (1.00 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 73 11.01 +/- 1.26 0.222% * 0.1307% (0.38 0.02 0.02) = 0.000% T HA LEU 63 - QD1 LEU 104 10.64 +/- 0.54 0.230% * 0.0853% (0.24 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 63 16.97 +/- 0.83 0.014% * 0.2662% (0.76 0.02 0.02) = 0.000% HA2 GLY 101 - QD1 LEU 63 15.08 +/- 0.54 0.028% * 0.1307% (0.38 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 LEU 104 20.91 +/- 0.49 0.004% * 0.0652% (0.19 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.02 A, kept. Peak 664 (1.34, 0.58, 26.34 ppm): 39 chemical-shift based assignments, quality = 1.0, support = 6.23, residual support = 243.6: * O T HB2 LEU 63 - QD1 LEU 63 2.26 +/- 0.11 92.107% * 94.1469% (1.00 6.23 243.62) = 99.992% kept HG2 LYS+ 99 - QD1 LEU 104 3.62 +/- 0.20 6.007% * 0.0419% (0.14 0.02 19.89) = 0.003% HB3 ASP- 44 - QD1 LEU 63 5.16 +/- 0.49 0.803% * 0.2964% (0.98 0.02 0.02) = 0.003% HB2 LEU 31 - QD1 LEU 73 5.62 +/- 0.51 0.515% * 0.2712% (0.90 0.02 1.23) = 0.002% HG LEU 98 - QD1 LEU 73 7.49 +/- 0.83 0.083% * 0.2421% (0.80 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 73 8.29 +/- 0.48 0.040% * 0.2964% (0.98 0.02 6.65) = 0.000% T HB3 LEU 80 - QD1 LEU 73 8.41 +/- 0.66 0.040% * 0.2964% (0.98 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 63 8.38 +/- 0.40 0.037% * 0.1956% (0.65 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 7.05 +/- 0.61 0.122% * 0.0593% (0.20 0.02 6.98) = 0.000% QB ALA 84 - QD1 LEU 73 8.91 +/- 0.46 0.027% * 0.2077% (0.69 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 63 9.66 +/- 1.01 0.020% * 0.2421% (0.80 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 10.32 +/- 0.53 0.011% * 0.2712% (0.90 0.02 0.02) = 0.000% T HB2 LEU 63 - QD1 LEU 73 10.87 +/- 0.48 0.008% * 0.3024% (1.00 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 73 10.43 +/- 0.71 0.011% * 0.1712% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 63 11.31 +/- 0.45 0.006% * 0.2526% (0.84 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 9.94 +/- 1.08 0.017% * 0.0664% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 9.39 +/- 0.41 0.020% * 0.0467% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD1 LEU 63 11.77 +/- 0.57 0.005% * 0.1712% (0.57 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 12.16 +/- 0.37 0.004% * 0.2077% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 104 9.13 +/- 0.49 0.024% * 0.0332% (0.11 0.02 0.02) = 0.000% T HB2 LEU 63 - QD1 LEU 104 10.64 +/- 0.56 0.009% * 0.0740% (0.24 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 73 12.00 +/- 0.47 0.004% * 0.1356% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 8.02 +/- 0.15 0.047% * 0.0114% (0.04 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 13.07 +/- 0.51 0.003% * 0.1956% (0.65 0.02 0.02) = 0.000% HB3 ASP- 44 - QD1 LEU 104 12.03 +/- 0.42 0.004% * 0.0726% (0.24 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 63 15.44 +/- 0.88 0.001% * 0.2964% (0.98 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 63 15.19 +/- 0.70 0.001% * 0.2712% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - QD1 LEU 104 12.17 +/- 0.42 0.004% * 0.0664% (0.22 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 73 11.81 +/- 0.41 0.005% * 0.0530% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 12.34 +/- 1.10 0.004% * 0.0467% (0.15 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 63 12.35 +/- 0.48 0.004% * 0.0530% (0.18 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 17.07 +/- 1.02 0.001% * 0.2712% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD1 LEU 63 16.52 +/- 0.52 0.001% * 0.1356% (0.45 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 73 18.54 +/- 0.68 0.000% * 0.2526% (0.84 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 14.47 +/- 0.23 0.001% * 0.0508% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD1 LEU 104 16.70 +/- 0.48 0.001% * 0.0618% (0.20 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 16.04 +/- 0.39 0.001% * 0.0479% (0.16 0.02 0.02) = 0.000% QB ALA 88 - QD1 LEU 104 12.92 +/- 0.36 0.003% * 0.0130% (0.04 0.02 0.02) = 0.000% T HB3 LEU 80 - QD1 LEU 104 18.04 +/- 0.79 0.000% * 0.0726% (0.24 0.02 0.02) = 0.000% Distance limit 2.70 A violated in 0 structures by 0.00 A, kept. Peak 665 (0.88, 0.58, 26.34 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 5.92, residual support = 243.6: * O T HB3 LEU 63 - QD1 LEU 63 2.47 +/- 0.12 84.441% * 97.6783% (1.00 5.92 243.62) = 99.978% kept QD1 LEU 71 - QD1 LEU 73 3.82 +/- 0.86 12.277% * 0.1125% (0.34 0.02 0.02) = 0.017% QG1 VAL 18 - QD1 LEU 73 5.86 +/- 0.59 0.646% * 0.2265% (0.69 0.02 0.02) = 0.002% QG1 VAL 70 - QD1 LEU 63 6.13 +/- 0.47 0.408% * 0.1867% (0.57 0.02 0.02) = 0.001% QD1 LEU 123 - QD1 LEU 63 5.86 +/- 0.64 0.614% * 0.1125% (0.34 0.02 0.02) = 0.001% QG1 VAL 70 - QD1 LEU 104 5.31 +/- 0.67 1.162% * 0.0457% (0.14 0.02 0.02) = 0.001% QG1 VAL 18 - QD1 LEU 63 6.94 +/- 0.46 0.205% * 0.2265% (0.69 0.02 0.02) = 0.001% QG1 VAL 70 - QD1 LEU 73 8.53 +/- 0.21 0.053% * 0.1867% (0.57 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 10.66 +/- 0.71 0.015% * 0.3297% (1.00 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 63 10.10 +/- 0.27 0.019% * 0.2133% (0.65 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 9.71 +/- 0.84 0.025% * 0.1125% (0.34 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 9.42 +/- 0.54 0.033% * 0.0807% (0.24 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 9.22 +/- 0.86 0.043% * 0.0275% (0.08 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 8.93 +/- 0.60 0.043% * 0.0275% (0.08 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 73 13.91 +/- 0.88 0.003% * 0.2133% (0.65 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 12.01 +/- 0.78 0.007% * 0.0554% (0.17 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 14.23 +/- 0.64 0.003% * 0.1125% (0.34 0.02 0.02) = 0.000% QG1 VAL 108 - QD1 LEU 104 13.44 +/- 0.36 0.003% * 0.0522% (0.16 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 666 (1.06, 0.58, 26.34 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 5.65, residual support = 243.6: * O T HG LEU 63 - QD1 LEU 63 2.11 +/- 0.01 99.082% * 98.0984% (1.00 5.65 243.62) = 99.999% kept T QG1 VAL 107 - QD1 LEU 63 4.80 +/- 0.41 0.804% * 0.0536% (0.15 0.02 0.02) = 0.000% T QG2 VAL 24 - QD1 LEU 73 7.20 +/- 0.36 0.066% * 0.3353% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 10.07 +/- 0.71 0.009% * 0.2655% (0.76 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 73 12.27 +/- 0.80 0.003% * 0.3475% (1.00 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 10.32 +/- 0.96 0.009% * 0.0851% (0.24 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 104 8.60 +/- 0.28 0.022% * 0.0131% (0.04 0.02 0.02) = 0.000% T QG2 VAL 24 - QD1 LEU 63 14.99 +/- 0.65 0.001% * 0.3353% (0.97 0.02 0.02) = 0.000% T QG1 VAL 107 - QD1 LEU 73 11.67 +/- 0.52 0.004% * 0.0536% (0.15 0.02 0.02) = 0.000% T QG2 VAL 24 - QD1 LEU 104 14.62 +/- 0.42 0.001% * 0.0821% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 19.58 +/- 0.82 0.000% * 0.2655% (0.76 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 18.38 +/- 0.65 0.000% * 0.0650% (0.19 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 = 5.71, residual support = 243.6: * T HA LEU 63 - QD2 LEU 63 2.20 +/- 0.28 99.998% * 99.6026% (1.00 5.71 243.62) = 100.000% kept HA2 GLY 101 - QD2 LEU 63 15.53 +/- 1.09 0.002% * 0.1309% (0.38 0.02 0.02) = 0.000% HB2 HIS 22 - QD2 LEU 63 18.88 +/- 0.73 0.000% * 0.2665% (0.76 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.01 A, kept. Peak 670 (1.34, 0.57, 23.00 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 6.25, residual support = 243.6: * O T HB2 LEU 63 - QD2 LEU 63 3.11 +/- 0.19 98.792% * 97.4839% (1.00 6.25 243.62) = 99.997% kept HB3 ASP- 44 - QD2 LEU 63 7.50 +/- 0.46 0.575% * 0.3057% (0.98 0.02 0.02) = 0.002% QB ALA 124 - QD2 LEU 63 8.51 +/- 0.63 0.293% * 0.2797% (0.90 0.02 0.02) = 0.001% HG LEU 98 - QD2 LEU 63 10.85 +/- 1.39 0.091% * 0.2497% (0.80 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 63 10.77 +/- 0.54 0.059% * 0.2018% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD2 LEU 63 11.43 +/- 1.18 0.057% * 0.1766% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 111 - QD2 LEU 63 13.04 +/- 0.51 0.019% * 0.2605% (0.84 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 63 10.62 +/- 0.61 0.073% * 0.0481% (0.15 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 63 14.07 +/- 0.45 0.013% * 0.2142% (0.69 0.02 0.02) = 0.000% HB2 LEU 31 - QD2 LEU 63 16.16 +/- 1.10 0.006% * 0.2797% (0.90 0.02 0.02) = 0.000% T HB3 LEU 80 - QD2 LEU 63 17.52 +/- 0.87 0.003% * 0.3057% (0.98 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD2 LEU 63 16.08 +/- 1.18 0.006% * 0.1398% (0.45 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 63 14.04 +/- 0.67 0.013% * 0.0546% (0.18 0.02 0.02) = 0.000% Distance limit 3.51 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 = 5.95, residual support = 243.6: * O T HB3 LEU 63 - QD2 LEU 63 2.43 +/- 0.32 91.345% * 99.1394% (1.00 5.95 243.62) = 99.988% kept QD1 LEU 123 - QD2 LEU 63 4.15 +/- 0.72 7.128% * 0.1137% (0.34 0.02 0.02) = 0.009% QG1 VAL 70 - QD2 LEU 63 5.10 +/- 0.92 1.407% * 0.1887% (0.57 0.02 0.02) = 0.003% QG1 VAL 18 - QD2 LEU 63 8.16 +/- 0.43 0.089% * 0.2289% (0.69 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 63 9.92 +/- 0.98 0.022% * 0.1137% (0.34 0.02 0.02) = 0.000% QG1 VAL 108 - QD2 LEU 63 11.78 +/- 0.32 0.009% * 0.2156% (0.65 0.02 0.02) = 0.000% Distance limit 2.97 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 = 5.69, residual support = 243.6: * O T HG LEU 63 - QD2 LEU 63 2.11 +/- 0.02 99.796% * 99.3424% (1.00 5.69 243.62) = 100.000% kept T QG1 VAL 107 - QD2 LEU 63 6.02 +/- 0.40 0.198% * 0.0539% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD2 LEU 63 11.32 +/- 0.84 0.005% * 0.2668% (0.76 0.02 0.02) = 0.000% T QG2 VAL 24 - QD2 LEU 63 16.42 +/- 0.79 0.000% * 0.3369% (0.97 0.02 0.02) = 0.000% Distance limit 2.63 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 = 20.5: * O T QB ALA 64 - HA ALA 64 2.13 +/- 0.02 100.000% * 99.8252% (1.00 2.00 20.53) = 100.000% kept QB ALA 47 - HA ALA 64 16.73 +/- 0.36 0.000% * 0.1748% (0.18 0.02 0.02) = 0.000% Distance limit 2.98 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 = 0.882, support = 2.11, residual support = 24.3: * O T HA ALA 64 - QB ALA 64 2.13 +/- 0.02 67.588% * 67.1955% (1.00 2.00 20.53) = 81.127% kept T HB2 PHE 72 - QB ALA 64 2.52 +/- 0.44 32.412% * 32.5971% (0.38 2.59 40.46) = 18.873% kept HB3 ASN 35 - QB ALA 64 15.93 +/- 0.40 0.000% * 0.2074% (0.31 0.02 0.02) = 0.000% Distance limit 2.86 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 = 6.3, residual support = 158.7: * O T QB LYS+ 65 - HA LYS+ 65 2.42 +/- 0.09 98.497% * 98.3623% (0.92 6.30 158.70) = 99.997% kept QB LYS+ 66 - HA LYS+ 65 5.40 +/- 0.10 0.817% * 0.1768% (0.52 0.02 26.54) = 0.001% HB3 GLN 17 - HA LYS+ 65 6.13 +/- 1.07 0.647% * 0.1894% (0.56 0.02 0.02) = 0.001% HB2 LEU 71 - HA LYS+ 65 12.26 +/- 0.68 0.006% * 0.3116% (0.92 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 121 10.10 +/- 0.86 0.021% * 0.0200% (0.06 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 65 15.67 +/- 1.03 0.001% * 0.1172% (0.35 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 65 18.58 +/- 0.53 0.000% * 0.2609% (0.77 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 121 13.75 +/- 0.78 0.003% * 0.0345% (0.10 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 65 20.71 +/- 0.93 0.000% * 0.3061% (0.90 0.02 0.02) = 0.000% T QB LYS+ 65 - HA LYS+ 121 14.48 +/- 0.51 0.002% * 0.0352% (0.10 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 121 17.38 +/- 0.45 0.001% * 0.0352% (0.10 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 121 15.95 +/- 0.95 0.001% * 0.0132% (0.04 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 65 21.26 +/- 0.92 0.000% * 0.0779% (0.23 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 121 15.56 +/- 0.74 0.001% * 0.0088% (0.03 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 121 19.00 +/- 0.28 0.000% * 0.0294% (0.09 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 121 21.45 +/- 0.84 0.000% * 0.0214% (0.06 0.02 0.02) = 0.000% Distance limit 2.88 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 = 0.828, support = 5.53, residual support = 175.4: * O T HG2 LYS+ 65 - HA LYS+ 65 2.89 +/- 0.52 39.559% * 82.1920% (0.92 5.27 158.70) = 88.788% kept T HD2 LYS+ 121 - HA LYS+ 121 3.44 +/- 0.80 21.681% * 12.5882% (0.10 7.22 308.16) = 7.453% kept O T HB3 LYS+ 121 - HA LYS+ 121 2.83 +/- 0.06 37.821% * 3.6349% (0.03 8.29 308.16) = 3.754% kept T QD LYS+ 66 - HA LYS+ 65 5.64 +/- 0.45 0.886% * 0.2263% (0.67 0.02 26.54) = 0.005% HB2 LYS+ 74 - HA LYS+ 65 12.13 +/- 0.63 0.007% * 0.2603% (0.77 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.42 +/- 0.63 0.002% * 0.3089% (0.91 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 12.74 +/- 1.03 0.005% * 0.0694% (0.21 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 17.56 +/- 1.10 0.001% * 0.3089% (0.91 0.02 0.02) = 0.000% T QD LYS+ 66 - HA LYS+ 121 12.02 +/- 1.12 0.008% * 0.0255% (0.08 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 13.14 +/- 0.78 0.004% * 0.0481% (0.14 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.70 +/- 0.66 0.001% * 0.0777% (0.23 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 11.33 +/- 0.79 0.011% * 0.0088% (0.03 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 11.69 +/- 0.49 0.009% * 0.0078% (0.02 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 17.73 +/- 0.67 0.001% * 0.0777% (0.23 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.38 +/- 0.91 0.001% * 0.0352% (0.10 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.53 +/- 0.41 0.002% * 0.0062% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.96 +/- 0.28 0.000% * 0.0546% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 20.88 +/- 0.45 0.000% * 0.0294% (0.09 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.19 +/- 0.57 0.000% * 0.0349% (0.10 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.66 +/- 0.78 0.000% * 0.0054% (0.02 0.02 0.02) = 0.000% Distance limit 3.16 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 = 0.923, support = 5.27, residual support = 158.7: * O T HG3 LYS+ 65 - HA LYS+ 65 3.01 +/- 0.68 68.195% * 96.6333% (0.92 5.27 158.70) = 99.996% kept T HD3 LYS+ 121 - HA LYS+ 121 3.84 +/- 0.55 31.655% * 0.0082% (0.02 0.02 308.16) = 0.004% HB VAL 42 - HA LYS+ 65 10.34 +/- 0.48 0.049% * 0.3664% (0.92 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 13.67 +/- 0.67 0.009% * 0.3632% (0.91 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 14.29 +/- 1.48 0.010% * 0.2661% (0.67 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 13.38 +/- 0.62 0.011% * 0.0816% (0.21 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 17.20 +/- 1.12 0.003% * 0.3632% (0.91 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 121 12.27 +/- 0.64 0.019% * 0.0359% (0.09 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 16.57 +/- 0.53 0.003% * 0.1643% (0.41 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 121 13.17 +/- 0.43 0.011% * 0.0413% (0.10 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 65 19.91 +/- 0.49 0.001% * 0.3466% (0.87 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 65 16.91 +/- 0.40 0.002% * 0.1131% (0.28 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HA LYS+ 65 20.44 +/- 0.63 0.001% * 0.3178% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 121 15.46 +/- 0.27 0.004% * 0.0391% (0.10 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 121 13.86 +/- 0.60 0.008% * 0.0185% (0.05 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 17.69 +/- 1.39 0.002% * 0.0725% (0.18 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 121 16.94 +/- 1.52 0.003% * 0.0405% (0.10 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 65 18.29 +/- 0.76 0.002% * 0.0725% (0.18 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 65 19.60 +/- 0.40 0.001% * 0.1019% (0.26 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HA LYS+ 65 24.64 +/- 1.12 0.000% * 0.3591% (0.90 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 17.77 +/- 0.70 0.002% * 0.0413% (0.10 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 121 15.21 +/- 1.29 0.005% * 0.0082% (0.02 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 20.90 +/- 0.37 0.001% * 0.0410% (0.10 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 121 18.02 +/- 0.32 0.002% * 0.0128% (0.03 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 22.91 +/- 1.50 0.000% * 0.0410% (0.10 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 121 20.46 +/- 0.38 0.001% * 0.0115% (0.03 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 25.58 +/- 1.58 0.000% * 0.0300% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 22.25 +/- 0.39 0.000% * 0.0092% (0.02 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.05 A, kept. Peak 684 (1.66, 3.96, 58.29 ppm): 22 chemical-shift based assignments, quality = 0.749, support = 5.51, residual support = 190.5: * T QD LYS+ 65 - HA LYS+ 65 3.11 +/- 0.53 41.474% * 81.7724% (0.92 4.75 158.70) = 78.711% kept O T HB2 LYS+ 121 - HA LYS+ 121 2.88 +/- 0.05 56.826% * 16.1413% (0.10 8.32 308.16) = 21.288% kept T HB2 LEU 123 - HA LYS+ 121 5.34 +/- 0.66 1.656% * 0.0133% (0.04 0.02 2.30) = 0.001% QB ALA 57 - HA LYS+ 65 11.05 +/- 0.31 0.018% * 0.0958% (0.26 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 12.46 +/- 0.75 0.009% * 0.1950% (0.52 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HA LYS+ 65 15.55 +/- 0.93 0.002% * 0.3437% (0.92 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 65 14.56 +/- 0.85 0.004% * 0.1175% (0.31 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 19.36 +/- 1.02 0.001% * 0.3180% (0.85 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 18.62 +/- 0.44 0.001% * 0.1293% (0.35 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 23.33 +/- 0.69 0.000% * 0.3414% (0.91 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 121 16.89 +/- 0.63 0.001% * 0.0389% (0.10 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 121 15.48 +/- 1.15 0.002% * 0.0220% (0.06 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 22.68 +/- 0.89 0.000% * 0.1950% (0.52 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 17.96 +/- 0.88 0.001% * 0.0359% (0.10 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 16.48 +/- 0.18 0.002% * 0.0108% (0.03 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 24.29 +/- 0.58 0.000% * 0.0859% (0.23 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 16.96 +/- 0.67 0.001% * 0.0097% (0.03 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 19.71 +/- 0.54 0.001% * 0.0220% (0.06 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 65 23.61 +/- 0.79 0.000% * 0.0531% (0.14 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 121 16.89 +/- 0.94 0.001% * 0.0060% (0.02 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 20.38 +/- 0.30 0.000% * 0.0146% (0.04 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 25.61 +/- 0.57 0.000% * 0.0385% (0.10 0.02 0.02) = 0.000% Distance limit 3.21 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 = 158.7: * T QE LYS+ 65 - HA LYS+ 65 3.93 +/- 0.82 99.903% * 98.2190% (0.92 4.75 158.70) = 100.000% kept T QE LYS+ 33 - HA LYS+ 65 15.54 +/- 2.05 0.046% * 0.3710% (0.83 0.02 0.02) = 0.000% T HB2 ASN 35 - HA LYS+ 65 21.21 +/- 0.71 0.006% * 0.2509% (0.56 0.02 0.02) = 0.000% T HB2 ASN 28 - HA LYS+ 65 23.47 +/- 0.76 0.003% * 0.3993% (0.89 0.02 0.02) = 0.000% T QE LYS+ 65 - HA LYS+ 121 17.14 +/- 1.09 0.022% * 0.0467% (0.10 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 65 25.83 +/- 0.62 0.002% * 0.3819% (0.85 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 65 24.26 +/- 0.68 0.003% * 0.1553% (0.35 0.02 0.02) = 0.000% T QE LYS+ 33 - HA LYS+ 121 21.51 +/- 1.76 0.006% * 0.0419% (0.09 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 121 22.35 +/- 0.67 0.004% * 0.0283% (0.06 0.02 0.02) = 0.000% HB2 ASP- 86 - HA LYS+ 121 24.73 +/- 0.77 0.002% * 0.0431% (0.10 0.02 0.02) = 0.000% HB2 ASN 28 - HA LYS+ 121 27.39 +/- 0.70 0.001% * 0.0451% (0.10 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LYS+ 121 30.07 +/- 0.41 0.001% * 0.0175% (0.04 0.02 0.02) = 0.000% Distance limit 5.46 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 = 6.3, residual support = 158.7: * O T HA LYS+ 65 - QB LYS+ 65 2.42 +/- 0.09 99.784% * 97.8778% (0.92 6.30 158.70) = 99.999% kept HA2 GLY 16 - QB LYS+ 65 7.13 +/- 0.73 0.201% * 0.3249% (0.97 0.02 0.02) = 0.001% HA ALA 120 - QB LYS+ 65 11.86 +/- 0.55 0.008% * 0.3185% (0.95 0.02 0.02) = 0.000% T HA LYS+ 121 - QB LYS+ 65 14.48 +/- 0.51 0.002% * 0.1906% (0.57 0.02 0.02) = 0.000% HB THR 94 - QB LYS+ 65 17.12 +/- 0.22 0.001% * 0.2178% (0.65 0.02 0.02) = 0.000% QB SER 117 - QB LYS+ 65 14.75 +/- 0.43 0.002% * 0.0839% (0.25 0.02 0.02) = 0.000% QB SER 48 - QB LYS+ 65 18.98 +/- 0.51 0.000% * 0.2573% (0.76 0.02 0.02) = 0.000% HA2 GLY 51 - QB LYS+ 65 19.09 +/- 0.38 0.000% * 0.1639% (0.49 0.02 0.02) = 0.000% HD2 PRO 52 - QB LYS+ 65 18.20 +/- 0.70 0.001% * 0.1148% (0.34 0.02 0.02) = 0.000% QB SER 85 - QB LYS+ 65 23.01 +/- 0.33 0.000% * 0.3249% (0.97 0.02 0.02) = 0.000% HA GLN 32 - QB LYS+ 65 21.35 +/- 0.53 0.000% * 0.0666% (0.20 0.02 0.02) = 0.000% HA ALA 88 - QB LYS+ 65 24.14 +/- 0.30 0.000% * 0.0590% (0.18 0.02 0.02) = 0.000% Distance limit 2.92 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 = 0.99, support = 5.59, residual support = 153.9: * O T HG2 LYS+ 65 - QB LYS+ 65 2.39 +/- 0.14 94.825% * 58.6273% (1.00 5.59 158.70) = 96.383% kept T QD LYS+ 66 - QB LYS+ 65 4.24 +/- 0.66 5.144% * 40.5619% (0.73 5.33 26.54) = 3.617% kept HB2 LYS+ 74 - QB LYS+ 65 11.26 +/- 0.56 0.009% * 0.1751% (0.84 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 65 14.93 +/- 0.53 0.002% * 0.2077% (0.99 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QB LYS+ 65 15.36 +/- 0.80 0.001% * 0.2077% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 65 11.57 +/- 0.65 0.009% * 0.0323% (0.15 0.02 0.02) = 0.000% HB3 LEU 40 - QB LYS+ 65 12.60 +/- 0.87 0.005% * 0.0467% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 65 13.63 +/- 0.40 0.003% * 0.0523% (0.25 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 65 16.66 +/- 0.45 0.001% * 0.0523% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 65 17.51 +/- 0.29 0.001% * 0.0367% (0.18 0.02 0.02) = 0.000% Distance limit 2.64 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 = 5.07, residual support = 158.7: * O T QD LYS+ 65 - QB LYS+ 65 2.17 +/- 0.13 99.960% * 97.8991% (1.00 5.07 158.70) = 100.000% kept QB ALA 57 - QB LYS+ 65 8.64 +/- 0.20 0.027% * 0.1073% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 74 - QB LYS+ 65 11.18 +/- 0.60 0.006% * 0.2186% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 65 13.49 +/- 0.63 0.002% * 0.3852% (1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 65 12.23 +/- 0.81 0.004% * 0.1317% (0.34 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 65 15.51 +/- 0.33 0.001% * 0.1449% (0.38 0.02 0.02) = 0.000% T QD LYS+ 38 - QB LYS+ 65 18.82 +/- 0.70 0.000% * 0.3563% (0.92 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 65 21.52 +/- 0.58 0.000% * 0.3826% (0.99 0.02 0.02) = 0.000% T QD LYS+ 102 - QB LYS+ 65 21.00 +/- 0.65 0.000% * 0.2186% (0.57 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QB LYS+ 65 20.40 +/- 0.55 0.000% * 0.0963% (0.25 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 65 19.70 +/- 0.66 0.000% * 0.0596% (0.15 0.02 0.02) = 0.000% Distance limit 2.78 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 = 5.07, residual support = 158.7: * T QE LYS+ 65 - QB LYS+ 65 2.83 +/- 0.61 99.989% * 98.5364% (1.00 5.07 158.70) = 100.000% kept T QE LYS+ 33 - QB LYS+ 65 15.71 +/- 1.82 0.008% * 0.3485% (0.90 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 65 20.67 +/- 0.42 0.001% * 0.2357% (0.61 0.02 0.02) = 0.000% HB2 ASN 28 - QB LYS+ 65 22.46 +/- 0.54 0.001% * 0.3750% (0.97 0.02 0.02) = 0.000% HB2 ASP- 86 - QB LYS+ 65 23.68 +/- 0.47 0.000% * 0.3587% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - QB LYS+ 65 21.68 +/- 0.59 0.001% * 0.1458% (0.38 0.02 0.02) = 0.000% Distance limit 5.47 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 = 158.7: * O T HA LYS+ 65 - HG2 LYS+ 65 2.89 +/- 0.52 99.412% * 97.4762% (0.92 5.27 158.70) = 99.998% kept HA2 GLY 16 - HG2 LYS+ 65 7.52 +/- 0.95 0.558% * 0.3864% (0.97 0.02 0.02) = 0.002% T HA ALA 120 - HG2 LYS+ 65 14.76 +/- 1.05 0.016% * 0.3787% (0.95 0.02 0.02) = 0.000% T HA LYS+ 121 - HG2 LYS+ 65 17.38 +/- 0.91 0.004% * 0.2267% (0.57 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 65 18.49 +/- 0.95 0.002% * 0.2590% (0.65 0.02 0.02) = 0.000% QB SER 117 - HG2 LYS+ 65 17.35 +/- 0.65 0.004% * 0.0998% (0.25 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 65 19.92 +/- 1.17 0.001% * 0.3060% (0.76 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 65 20.51 +/- 0.96 0.001% * 0.1949% (0.49 0.02 0.02) = 0.000% HD2 PRO 52 - HG2 LYS+ 65 19.49 +/- 1.03 0.001% * 0.1366% (0.34 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 65 24.74 +/- 1.09 0.000% * 0.3864% (0.97 0.02 0.02) = 0.000% HA GLN 32 - HG2 LYS+ 65 23.02 +/- 1.26 0.001% * 0.0792% (0.20 0.02 0.02) = 0.000% HA ALA 88 - HG2 LYS+ 65 26.23 +/- 1.11 0.000% * 0.0701% (0.18 0.02 0.02) = 0.000% Distance limit 3.91 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 = 158.7: * O T QB LYS+ 65 - HG2 LYS+ 65 2.39 +/- 0.14 98.463% * 98.3785% (1.00 5.59 158.70) = 99.997% kept HB3 GLN 17 - HG2 LYS+ 65 6.47 +/- 1.71 1.010% * 0.2133% (0.61 0.02 0.02) = 0.002% T QB LYS+ 66 - HG2 LYS+ 65 6.28 +/- 0.75 0.520% * 0.1991% (0.57 0.02 26.54) = 0.001% HB2 LEU 71 - HG2 LYS+ 65 13.45 +/- 1.10 0.004% * 0.3509% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 65 16.80 +/- 1.05 0.001% * 0.2938% (0.84 0.02 0.02) = 0.000% HB VAL 41 - HG2 LYS+ 65 16.46 +/- 1.27 0.001% * 0.1320% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - HG2 LYS+ 65 21.55 +/- 0.95 0.000% * 0.3447% (0.98 0.02 0.02) = 0.000% HG12 ILE 103 - HG2 LYS+ 65 21.60 +/- 1.13 0.000% * 0.0877% (0.25 0.02 0.02) = 0.000% Distance limit 2.80 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 = 158.7: * O T QD LYS+ 65 - HG2 LYS+ 65 2.33 +/- 0.10 99.954% * 97.6056% (1.00 4.44 158.70) = 100.000% kept QB ALA 57 - HG2 LYS+ 65 9.13 +/- 0.68 0.031% * 0.1223% (0.28 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 65 11.10 +/- 1.42 0.011% * 0.2491% (0.57 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HG2 LYS+ 65 16.02 +/- 0.94 0.001% * 0.4390% (1.00 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 65 15.29 +/- 1.32 0.002% * 0.1501% (0.34 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 65 16.71 +/- 1.04 0.001% * 0.1651% (0.38 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 65 21.08 +/- 1.04 0.000% * 0.4061% (0.92 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 65 22.75 +/- 1.40 0.000% * 0.4361% (0.99 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 65 23.44 +/- 1.10 0.000% * 0.2491% (0.57 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 65 23.07 +/- 0.70 0.000% * 0.1097% (0.25 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 65 22.29 +/- 0.94 0.000% * 0.0679% (0.15 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 = 158.7: * O T QE LYS+ 65 - HG2 LYS+ 65 2.64 +/- 0.27 99.997% * 98.3305% (1.00 4.44 158.70) = 100.000% kept T QE LYS+ 33 - HG2 LYS+ 65 16.71 +/- 1.94 0.002% * 0.3975% (0.90 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 65 23.84 +/- 1.42 0.000% * 0.4277% (0.97 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 65 22.44 +/- 1.09 0.000% * 0.2688% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 65 25.47 +/- 1.27 0.000% * 0.4091% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 65 22.68 +/- 1.47 0.000% * 0.1663% (0.38 0.02 0.02) = 0.000% Distance limit 3.82 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 = 158.7: * T HA LYS+ 65 - QD LYS+ 65 3.11 +/- 0.53 96.638% * 94.6666% (0.92 4.75 158.70) = 99.989% kept HA2 GLY 16 - QD LYS+ 65 6.64 +/- 1.17 2.312% * 0.4169% (0.97 0.02 0.02) = 0.011% HA ALA 120 - QD LYS+ 65 14.28 +/- 0.80 0.018% * 0.4086% (0.95 0.02 0.02) = 0.000% QB SER 117 - HD3 LYS+ 111 9.18 +/- 0.65 0.228% * 0.0267% (0.06 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 111 11.57 +/- 1.26 0.069% * 0.0692% (0.16 0.02 0.02) = 0.000% QB SER 117 - HD2 LYS+ 111 9.09 +/- 0.92 0.283% * 0.0165% (0.04 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 111 11.82 +/- 1.21 0.066% * 0.0428% (0.10 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 38 9.73 +/- 0.45 0.162% * 0.0156% (0.04 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 65 16.89 +/- 0.63 0.006% * 0.2446% (0.57 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 65 18.75 +/- 0.88 0.003% * 0.3301% (0.76 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 65 18.35 +/- 0.78 0.003% * 0.2794% (0.65 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 102 16.05 +/- 1.13 0.008% * 0.1054% (0.24 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 65 16.81 +/- 0.71 0.007% * 0.1077% (0.25 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 102 13.18 +/- 1.01 0.029% * 0.0216% (0.05 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 102 15.48 +/- 1.15 0.009% * 0.0618% (0.14 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 65 19.26 +/- 0.83 0.003% * 0.2103% (0.49 0.02 0.02) = 0.000% HD2 PRO 52 - HD3 LYS+ 111 14.55 +/- 1.04 0.015% * 0.0365% (0.08 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 102 16.35 +/- 1.26 0.007% * 0.0706% (0.16 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 65 18.63 +/- 0.94 0.003% * 0.1473% (0.34 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 111 17.20 +/- 0.51 0.005% * 0.1012% (0.23 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 38 17.24 +/- 2.04 0.006% * 0.0762% (0.18 0.02 0.02) = 0.000% HD2 PRO 52 - HD2 LYS+ 111 13.92 +/- 1.10 0.020% * 0.0226% (0.05 0.02 0.02) = 0.000% HA ALA 120 - HD2 LYS+ 111 16.75 +/- 0.78 0.006% * 0.0626% (0.14 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 111 16.96 +/- 0.67 0.005% * 0.0605% (0.14 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 111 18.90 +/- 1.30 0.003% * 0.1032% (0.24 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 65 23.63 +/- 0.90 0.001% * 0.4169% (0.97 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 111 17.00 +/- 0.84 0.005% * 0.0521% (0.12 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 102 19.24 +/- 1.14 0.002% * 0.1033% (0.24 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 111 16.17 +/- 0.94 0.007% * 0.0322% (0.07 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 102 15.38 +/- 1.49 0.012% * 0.0191% (0.04 0.02 0.02) = 0.000% T HA LYS+ 121 - HD2 LYS+ 111 16.89 +/- 0.94 0.006% * 0.0375% (0.09 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 102 15.96 +/- 1.29 0.008% * 0.0272% (0.06 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 111 19.51 +/- 1.11 0.002% * 0.0817% (0.19 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 38 19.36 +/- 1.02 0.003% * 0.0728% (0.17 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 38 17.96 +/- 0.88 0.004% * 0.0447% (0.10 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 111 19.49 +/- 1.23 0.003% * 0.0639% (0.15 0.02 0.02) = 0.000% HA ALA 88 - HD3 LYS+ 111 16.23 +/- 1.33 0.008% * 0.0187% (0.04 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 111 19.21 +/- 1.18 0.003% * 0.0506% (0.12 0.02 0.02) = 0.000% HA ALA 120 - QD LYS+ 38 20.49 +/- 0.91 0.002% * 0.0746% (0.17 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 102 22.72 +/- 1.55 0.001% * 0.1054% (0.24 0.02 0.02) = 0.000% T HA LYS+ 65 - QD LYS+ 102 22.68 +/- 0.89 0.001% * 0.1008% (0.23 0.02 0.02) = 0.000% HA GLN 32 - QD LYS+ 65 21.81 +/- 1.27 0.001% * 0.0855% (0.20 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 38 22.46 +/- 0.77 0.001% * 0.0762% (0.18 0.02 0.02) = 0.000% HA ALA 88 - HD2 LYS+ 111 17.07 +/- 1.27 0.006% * 0.0116% (0.03 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 111 24.29 +/- 0.58 0.001% * 0.0987% (0.23 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 38 22.57 +/- 0.56 0.001% * 0.0510% (0.12 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 102 24.67 +/- 1.16 0.001% * 0.0834% (0.19 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 111 23.61 +/- 0.79 0.001% * 0.0611% (0.14 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 65 25.27 +/- 0.96 0.000% * 0.0757% (0.18 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 38 20.69 +/- 0.65 0.002% * 0.0197% (0.05 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 111 28.40 +/- 0.87 0.000% * 0.1032% (0.24 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 111 27.86 +/- 1.08 0.000% * 0.0639% (0.15 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 38 27.96 +/- 0.36 0.000% * 0.0603% (0.14 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 102 26.13 +/- 1.23 0.000% * 0.0372% (0.09 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 102 29.35 +/- 1.16 0.000% * 0.0531% (0.12 0.02 0.02) = 0.000% HA ALA 88 - QD LYS+ 38 24.02 +/- 0.94 0.001% * 0.0138% (0.03 0.02 0.02) = 0.000% HD2 PRO 52 - QD LYS+ 38 30.75 +/- 0.54 0.000% * 0.0269% (0.06 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 38 33.46 +/- 0.23 0.000% * 0.0384% (0.09 0.02 0.02) = 0.000% T HA GLN 32 - HD3 LYS+ 111 30.85 +/- 1.19 0.000% * 0.0212% (0.05 0.02 0.02) = 0.000% HA GLN 32 - HD2 LYS+ 111 31.17 +/- 1.29 0.000% * 0.0131% (0.03 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.01 A, kept. Peak 708 (1.80, 1.66, 29.54 ppm): 40 chemical-shift based assignments, quality = 0.9, support = 5.03, residual support = 158.7: * O T QB LYS+ 65 - QD LYS+ 65 2.17 +/- 0.13 59.346% * 78.8886% (1.00 5.07 158.70) = 86.711% kept O T QB LYS+ 102 - QD LYS+ 102 2.38 +/- 0.35 39.208% * 18.2949% (0.25 4.75 158.45) = 13.285% kept HB3 GLN 17 - QD LYS+ 65 5.76 +/- 1.77 0.981% * 0.1887% (0.61 0.02 0.02) = 0.003% QB LYS+ 66 - QD LYS+ 65 6.48 +/- 0.40 0.098% * 0.1761% (0.57 0.02 26.54) = 0.000% HG12 ILE 103 - QD LYS+ 102 6.09 +/- 0.96 0.302% * 0.0196% (0.06 0.02 22.54) = 0.000% T QB LYS+ 102 - QD LYS+ 38 9.33 +/- 1.51 0.017% * 0.0557% (0.18 0.02 0.02) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 9.29 +/- 0.83 0.017% * 0.0398% (0.13 0.02 0.02) = 0.000% HG2 PRO 93 - HD3 LYS+ 111 9.88 +/- 0.76 0.010% * 0.0643% (0.21 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 13.36 +/- 1.06 0.001% * 0.3104% (1.00 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 38 10.94 +/- 0.68 0.004% * 0.0567% (0.18 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 102 10.28 +/- 1.08 0.007% * 0.0295% (0.09 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 38 10.82 +/- 0.41 0.004% * 0.0213% (0.07 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 16.55 +/- 0.87 0.000% * 0.2598% (0.84 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 14.32 +/- 0.70 0.001% * 0.0784% (0.25 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 16.35 +/- 1.11 0.000% * 0.1167% (0.38 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 20.75 +/- 0.76 0.000% * 0.3049% (0.98 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 38 14.05 +/- 1.02 0.001% * 0.0142% (0.05 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 38 16.65 +/- 0.72 0.000% * 0.0322% (0.10 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 38 18.82 +/- 0.70 0.000% * 0.0568% (0.18 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 18.48 +/- 0.82 0.000% * 0.0445% (0.14 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 LYS+ 111 20.36 +/- 0.87 0.000% * 0.0755% (0.24 0.02 0.02) = 0.000% T QB LYS+ 65 - HD3 LYS+ 111 20.40 +/- 0.55 0.000% * 0.0770% (0.25 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 LYS+ 111 19.09 +/- 0.69 0.000% * 0.0436% (0.14 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 21.00 +/- 0.65 0.000% * 0.0786% (0.25 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 19.70 +/- 0.66 0.000% * 0.0477% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 21.14 +/- 1.04 0.000% * 0.0776% (0.25 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 18.53 +/- 0.90 0.000% * 0.0270% (0.09 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 21.73 +/- 1.19 0.000% * 0.0657% (0.21 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 20.96 +/- 0.96 0.000% * 0.0467% (0.15 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 38 19.71 +/- 1.29 0.000% * 0.0345% (0.11 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 LYS+ 111 18.60 +/- 1.09 0.000% * 0.0192% (0.06 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 LYS+ 111 25.00 +/- 0.91 0.000% * 0.0768% (0.25 0.02 0.02) = 0.000% HB VAL 41 - HD3 LYS+ 111 22.18 +/- 1.52 0.000% * 0.0289% (0.09 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 19.25 +/- 1.22 0.000% * 0.0119% (0.04 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 23.75 +/- 0.90 0.000% * 0.0477% (0.15 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 24.95 +/- 1.00 0.000% * 0.0475% (0.15 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 22.40 +/- 1.51 0.000% * 0.0179% (0.06 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 38 26.75 +/- 0.34 0.000% * 0.0475% (0.15 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 LYS+ 111 27.15 +/- 1.13 0.000% * 0.0467% (0.15 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 26.54 +/- 1.30 0.000% * 0.0289% (0.09 0.02 0.02) = 0.000% Distance limit 3.97 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 = 1.0, support = 4.44, residual support = 158.7: * O T HG2 LYS+ 65 - QD LYS+ 65 2.33 +/- 0.10 87.360% * 95.9882% (1.00 4.44 158.70) = 99.996% kept T QD LYS+ 66 - QD LYS+ 65 5.86 +/- 0.73 0.511% * 0.3142% (0.73 0.02 26.54) = 0.002% O HB3 LYS+ 111 - HD3 LYS+ 111 3.75 +/- 0.12 5.254% * 0.0188% (0.04 0.02 313.33) = 0.001% O HB3 LYS+ 111 - HD2 LYS+ 111 3.68 +/- 0.36 6.683% * 0.0116% (0.03 0.02 313.33) = 0.001% HG LEU 104 - QD LYS+ 102 7.26 +/- 0.64 0.116% * 0.0273% (0.06 0.02 0.31) = 0.000% T HB2 LYS+ 74 - QD LYS+ 65 11.19 +/- 1.09 0.008% * 0.3614% (0.84 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 65 14.60 +/- 1.19 0.002% * 0.4288% (0.99 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 65 11.74 +/- 1.18 0.007% * 0.0668% (0.15 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 38 9.79 +/- 0.54 0.017% * 0.0176% (0.04 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 102 13.55 +/- 1.32 0.003% * 0.1084% (0.25 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 38 10.20 +/- 0.67 0.014% * 0.0197% (0.05 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 65 17.69 +/- 0.89 0.000% * 0.4288% (0.99 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 65 14.17 +/- 1.19 0.002% * 0.0963% (0.22 0.02 0.02) = 0.000% HB3 LEU 40 - QD LYS+ 102 11.91 +/- 1.29 0.007% * 0.0243% (0.06 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HD3 LYS+ 111 15.70 +/- 2.14 0.001% * 0.1062% (0.25 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 65 16.02 +/- 0.53 0.001% * 0.1079% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 121 - HD2 LYS+ 111 15.82 +/- 2.18 0.001% * 0.0657% (0.15 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 38 15.44 +/- 0.60 0.001% * 0.0783% (0.18 0.02 0.02) = 0.000% QG2 THR 26 - QD LYS+ 102 16.49 +/- 0.64 0.001% * 0.1084% (0.25 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 102 14.27 +/- 1.33 0.002% * 0.0273% (0.06 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 17.27 +/- 1.92 0.001% * 0.0783% (0.18 0.02 0.02) = 0.000% HG LEU 104 - QD LYS+ 65 18.42 +/- 0.72 0.000% * 0.1079% (0.25 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HD3 LYS+ 111 15.36 +/- 0.84 0.001% * 0.0267% (0.06 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 38 18.18 +/- 1.18 0.000% * 0.0574% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 65 19.34 +/- 0.66 0.000% * 0.0758% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 121 - HD2 LYS+ 111 15.32 +/- 1.09 0.001% * 0.0165% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD LYS+ 102 20.32 +/- 0.77 0.000% * 0.0913% (0.21 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HD3 LYS+ 111 20.86 +/- 0.97 0.000% * 0.0895% (0.21 0.02 0.02) = 0.000% T QD LYS+ 66 - QD LYS+ 102 20.73 +/- 0.86 0.000% * 0.0794% (0.18 0.02 0.02) = 0.000% T QD LYS+ 66 - HD3 LYS+ 111 20.98 +/- 0.77 0.000% * 0.0778% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 21.08 +/- 1.04 0.000% * 0.0790% (0.18 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD LYS+ 38 20.75 +/- 0.48 0.000% * 0.0660% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD2 LYS+ 111 20.49 +/- 1.09 0.000% * 0.0554% (0.13 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD LYS+ 38 17.38 +/- 0.78 0.001% * 0.0197% (0.05 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD3 LYS+ 111 23.07 +/- 0.70 0.000% * 0.1071% (0.25 0.02 0.02) = 0.000% QD LYS+ 66 - HD2 LYS+ 111 20.32 +/- 0.85 0.000% * 0.0481% (0.11 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 102 23.44 +/- 1.10 0.000% * 0.1094% (0.25 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 111 23.48 +/- 1.00 0.000% * 0.1062% (0.25 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HD2 LYS+ 111 22.29 +/- 0.94 0.000% * 0.0663% (0.15 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HD3 LYS+ 111 18.53 +/- 0.97 0.000% * 0.0165% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 102 19.19 +/- 1.32 0.000% * 0.0192% (0.04 0.02 0.02) = 0.000% QG2 THR 26 - HD2 LYS+ 111 23.46 +/- 1.02 0.000% * 0.0657% (0.15 0.02 0.02) = 0.000% HG LEU 104 - HD3 LYS+ 111 20.68 +/- 0.67 0.000% * 0.0267% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 LYS+ 111 18.05 +/- 0.99 0.000% * 0.0102% (0.02 0.02 0.02) = 0.000% HG LEU 104 - HD2 LYS+ 111 21.05 +/- 0.95 0.000% * 0.0165% (0.04 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 102 21.22 +/- 0.84 0.000% * 0.0169% (0.04 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 111 22.55 +/- 0.79 0.000% * 0.0238% (0.06 0.02 0.02) = 0.000% HB3 LEU 40 - HD2 LYS+ 111 22.58 +/- 0.96 0.000% * 0.0148% (0.03 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD LYS+ 38 22.81 +/- 0.43 0.000% * 0.0122% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 38 25.90 +/- 0.59 0.000% * 0.0138% (0.03 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 = 158.7: * O T QE LYS+ 65 - QD LYS+ 65 2.10 +/- 0.03 99.934% * 96.2682% (1.00 4.00 158.70) = 100.000% kept HB2 ASN 35 - QD LYS+ 38 7.82 +/- 0.33 0.038% * 0.0533% (0.11 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 38 9.74 +/- 1.45 0.018% * 0.0789% (0.16 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 102 11.32 +/- 0.95 0.005% * 0.0738% (0.15 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 65 15.72 +/- 1.88 0.001% * 0.4317% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 102 13.57 +/- 1.22 0.002% * 0.1123% (0.23 0.02 0.02) = 0.000% T QE LYS+ 33 - QD LYS+ 102 15.47 +/- 0.79 0.001% * 0.1091% (0.23 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 102 15.90 +/- 1.00 0.001% * 0.1174% (0.24 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 38 15.77 +/- 0.45 0.001% * 0.0849% (0.18 0.02 0.02) = 0.000% HB2 ASN 28 - QD LYS+ 65 22.63 +/- 1.33 0.000% * 0.4645% (0.97 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 65 21.37 +/- 1.12 0.000% * 0.2919% (0.61 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 65 24.51 +/- 1.09 0.000% * 0.4443% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 65 21.49 +/- 1.16 0.000% * 0.1807% (0.38 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 38 20.32 +/- 1.28 0.000% * 0.0879% (0.18 0.02 0.02) = 0.000% HB2 ASP- 86 - QD LYS+ 38 20.29 +/- 0.86 0.000% * 0.0812% (0.17 0.02 0.02) = 0.000% T QE LYS+ 65 - HD3 LYS+ 111 21.74 +/- 1.14 0.000% * 0.1192% (0.25 0.02 0.02) = 0.000% HB2 ASP- 86 - HD3 LYS+ 111 21.62 +/- 1.19 0.000% * 0.1100% (0.23 0.02 0.02) = 0.000% T QE LYS+ 65 - QD LYS+ 102 22.64 +/- 1.06 0.000% * 0.1217% (0.25 0.02 0.02) = 0.000% T QE LYS+ 65 - HD2 LYS+ 111 20.99 +/- 1.24 0.000% * 0.0737% (0.15 0.02 0.02) = 0.000% HB2 ASP- 86 - HD2 LYS+ 111 22.30 +/- 1.15 0.000% * 0.0681% (0.14 0.02 0.02) = 0.000% HB2 ASP- 78 - HD3 LYS+ 111 22.93 +/- 1.75 0.000% * 0.0447% (0.09 0.02 0.02) = 0.000% HB2 ASP- 78 - HD2 LYS+ 111 22.83 +/- 1.70 0.000% * 0.0277% (0.06 0.02 0.02) = 0.000% T QE LYS+ 33 - HD3 LYS+ 111 28.35 +/- 1.27 0.000% * 0.1069% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 102 25.12 +/- 1.09 0.000% * 0.0457% (0.09 0.02 0.02) = 0.000% HB2 ASN 28 - HD3 LYS+ 111 29.83 +/- 1.30 0.000% * 0.1150% (0.24 0.02 0.02) = 0.000% T QE LYS+ 33 - HD2 LYS+ 111 28.36 +/- 1.48 0.000% * 0.0661% (0.14 0.02 0.02) = 0.000% HB2 ASN 35 - HD3 LYS+ 111 29.63 +/- 1.13 0.000% * 0.0723% (0.15 0.02 0.02) = 0.000% HB2 ASN 28 - HD2 LYS+ 111 30.16 +/- 1.34 0.000% * 0.0712% (0.15 0.02 0.02) = 0.000% HB2 ASN 35 - HD2 LYS+ 111 29.98 +/- 1.25 0.000% * 0.0447% (0.09 0.02 0.02) = 0.000% HB2 ASP- 78 - QD LYS+ 38 28.75 +/- 0.49 0.000% * 0.0330% (0.07 0.02 0.02) = 0.000% Distance limit 3.16 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 = 0.9, support = 4.63, residual support = 154.8: * T HA LYS+ 65 - QE LYS+ 65 3.93 +/- 0.82 72.528% * 89.1027% (0.92 4.75 158.70) = 97.529% kept T HA GLN 32 - QE LYS+ 33 6.33 +/- 1.82 23.638% * 6.8653% (0.10 3.32 12.56) = 2.449% HA2 GLY 16 - QE LYS+ 65 7.40 +/- 1.59 3.415% * 0.3924% (0.97 0.02 0.02) = 0.020% HA2 GLY 16 - QE LYS+ 33 12.25 +/- 2.24 0.215% * 0.2017% (0.50 0.02 0.02) = 0.001% HA ALA 120 - QE LYS+ 65 14.53 +/- 1.28 0.049% * 0.3846% (0.95 0.02 0.02) = 0.000% T HA LYS+ 65 - QE LYS+ 33 15.54 +/- 2.05 0.039% * 0.1929% (0.47 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 65 17.14 +/- 1.09 0.014% * 0.2302% (0.57 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 65 18.09 +/- 1.09 0.011% * 0.3107% (0.76 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 65 17.92 +/- 0.67 0.010% * 0.2630% (0.65 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 65 18.39 +/- 1.17 0.011% * 0.1979% (0.49 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 65 16.72 +/- 1.09 0.019% * 0.1014% (0.25 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 65 17.84 +/- 1.39 0.013% * 0.1387% (0.34 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 33 19.31 +/- 1.27 0.006% * 0.2017% (0.50 0.02 0.02) = 0.000% HB THR 94 - QE LYS+ 33 19.97 +/- 1.03 0.006% * 0.1352% (0.33 0.02 0.02) = 0.000% QB SER 85 - QE LYS+ 65 23.29 +/- 0.81 0.002% * 0.3924% (0.97 0.02 0.02) = 0.000% HA ALA 120 - QE LYS+ 33 22.56 +/- 1.91 0.004% * 0.1977% (0.49 0.02 0.02) = 0.000% T HA LYS+ 121 - QE LYS+ 33 21.51 +/- 1.76 0.005% * 0.1183% (0.29 0.02 0.02) = 0.000% QB SER 48 - QE LYS+ 33 21.91 +/- 1.25 0.003% * 0.1597% (0.39 0.02 0.02) = 0.000% T HA GLN 32 - QE LYS+ 65 22.10 +/- 1.58 0.003% * 0.0805% (0.20 0.02 0.02) = 0.000% QB SER 117 - QE LYS+ 33 22.64 +/- 1.21 0.003% * 0.0521% (0.13 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 33 22.29 +/- 1.01 0.003% * 0.0366% (0.09 0.02 0.02) = 0.000% HA ALA 88 - QE LYS+ 65 24.91 +/- 0.81 0.001% * 0.0712% (0.18 0.02 0.02) = 0.000% HD2 PRO 52 - QE LYS+ 33 25.96 +/- 1.40 0.001% * 0.0713% (0.18 0.02 0.02) = 0.000% HA2 GLY 51 - QE LYS+ 33 28.25 +/- 1.45 0.001% * 0.1017% (0.25 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 0 structures by 0.01 A, kept. Peak 722 (1.80, 2.93, 42.22 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 5.07, residual support = 158.6: * T QB LYS+ 65 - QE LYS+ 65 2.83 +/- 0.61 83.204% * 97.1295% (1.00 5.07 158.70) = 99.953% kept HB3 GLN 17 - QE LYS+ 65 6.11 +/- 2.11 14.743% * 0.2323% (0.61 0.02 0.02) = 0.042% HB2 LEU 71 - QE LYS+ 33 6.85 +/- 1.52 1.421% * 0.1964% (0.51 0.02 0.02) = 0.003% QB LYS+ 66 - QE LYS+ 65 6.93 +/- 0.73 0.409% * 0.2168% (0.57 0.02 26.54) = 0.001% HB VAL 41 - QE LYS+ 33 9.63 +/- 1.27 0.154% * 0.0739% (0.19 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 65 13.70 +/- 1.28 0.011% * 0.3821% (1.00 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 33 13.15 +/- 2.27 0.024% * 0.1194% (0.31 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 33 14.28 +/- 0.96 0.008% * 0.1930% (0.50 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 65 15.90 +/- 0.79 0.004% * 0.3199% (0.84 0.02 0.02) = 0.000% T QB LYS+ 65 - QE LYS+ 33 15.71 +/- 1.82 0.006% * 0.1969% (0.51 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 33 15.81 +/- 1.99 0.007% * 0.1115% (0.29 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 65 16.56 +/- 1.23 0.003% * 0.1437% (0.38 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 65 20.96 +/- 1.03 0.001% * 0.3754% (0.98 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 33 15.70 +/- 0.74 0.004% * 0.0491% (0.13 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 65 21.17 +/- 1.01 0.001% * 0.0955% (0.25 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 33 23.51 +/- 1.34 0.000% * 0.1645% (0.43 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 724 (1.50, 2.93, 42.22 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 4.44, residual support = 158.7: * O T HG2 LYS+ 65 - QE LYS+ 65 2.64 +/- 0.27 98.989% * 96.7425% (1.00 4.44 158.70) = 99.997% kept QD LYS+ 66 - QE LYS+ 65 6.52 +/- 1.04 0.665% * 0.3166% (0.73 0.02 26.54) = 0.002% QG2 THR 26 - QE LYS+ 33 8.01 +/- 1.26 0.229% * 0.2222% (0.51 0.02 0.02) = 0.001% HB2 LYS+ 74 - QE LYS+ 65 10.85 +/- 1.08 0.028% * 0.3642% (0.84 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 65 14.54 +/- 1.32 0.005% * 0.4322% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 65 11.21 +/- 1.10 0.024% * 0.0673% (0.15 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 33 11.32 +/- 1.68 0.031% * 0.0499% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 33 14.18 +/- 1.48 0.006% * 0.1872% (0.43 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QE LYS+ 33 16.71 +/- 1.94 0.002% * 0.2242% (0.51 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 65 17.81 +/- 1.27 0.001% * 0.4322% (0.99 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 65 14.60 +/- 1.26 0.004% * 0.0971% (0.22 0.02 0.02) = 0.000% QD LYS+ 66 - QE LYS+ 33 17.13 +/- 2.27 0.002% * 0.1628% (0.37 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 33 14.01 +/- 1.08 0.006% * 0.0559% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 65 16.20 +/- 0.91 0.002% * 0.1087% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 33 20.80 +/- 1.74 0.001% * 0.2222% (0.51 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 65 18.69 +/- 0.95 0.001% * 0.1087% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 33 16.84 +/- 1.43 0.002% * 0.0346% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 65 18.89 +/- 0.97 0.001% * 0.0764% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 33 20.11 +/- 1.59 0.001% * 0.0559% (0.13 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 33 25.52 +/- 1.15 0.000% * 0.0393% (0.09 0.02 0.02) = 0.000% Distance limit 3.07 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 = 158.7: * O T QD LYS+ 65 - QE LYS+ 65 2.10 +/- 0.03 99.941% * 95.8064% (1.00 4.00 158.70) = 100.000% kept T QD LYS+ 38 - QE LYS+ 33 9.74 +/- 1.45 0.018% * 0.2273% (0.47 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 65 8.40 +/- 0.83 0.030% * 0.1332% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 65 11.04 +/- 1.03 0.006% * 0.2712% (0.57 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 65 15.99 +/- 1.12 0.001% * 0.4780% (1.00 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 33 15.72 +/- 1.88 0.001% * 0.2463% (0.51 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 33 15.84 +/- 1.45 0.001% * 0.2441% (0.51 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 65 14.98 +/- 1.32 0.001% * 0.1634% (0.34 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 65 15.70 +/- 0.79 0.001% * 0.1798% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 33 15.58 +/- 1.35 0.001% * 0.1394% (0.29 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 33 15.47 +/- 0.79 0.001% * 0.1394% (0.29 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 65 20.32 +/- 1.28 0.000% * 0.4422% (0.92 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 65 21.68 +/- 1.15 0.000% * 0.4748% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 33 20.08 +/- 1.82 0.000% * 0.2457% (0.51 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 65 22.64 +/- 1.06 0.000% * 0.2712% (0.57 0.02 0.02) = 0.000% QB ALA 57 - QE LYS+ 33 18.42 +/- 1.32 0.000% * 0.0685% (0.14 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 65 21.74 +/- 1.14 0.000% * 0.1194% (0.25 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 65 20.99 +/- 1.24 0.000% * 0.0739% (0.15 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 33 22.60 +/- 2.21 0.000% * 0.0840% (0.18 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 33 23.48 +/- 1.39 0.000% * 0.0924% (0.19 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QE LYS+ 33 28.35 +/- 1.27 0.000% * 0.0614% (0.13 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 33 28.36 +/- 1.48 0.000% * 0.0380% (0.08 0.02 0.02) = 0.000% Distance limit 2.98 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 = 4.98, residual support = 112.3: * O T QB LYS+ 66 - HA LYS+ 66 2.40 +/- 0.07 96.347% * 97.8064% (1.00 4.98 112.29) = 99.991% kept QB LYS+ 65 - HA LYS+ 66 4.18 +/- 0.17 3.600% * 0.2222% (0.57 0.02 26.54) = 0.008% HG LEU 123 - HA LYS+ 66 9.25 +/- 1.47 0.048% * 0.2222% (0.57 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 66 13.80 +/- 0.43 0.003% * 0.2065% (0.53 0.02 0.02) = 0.000% HB VAL 41 - HA LYS+ 66 16.57 +/- 0.56 0.001% * 0.3712% (0.95 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 66 19.88 +/- 0.74 0.000% * 0.3520% (0.90 0.02 0.02) = 0.000% QB LYS+ 102 - HA LYS+ 66 20.04 +/- 0.75 0.000% * 0.2696% (0.69 0.02 0.02) = 0.000% HG12 ILE 103 - HA LYS+ 66 21.37 +/- 0.79 0.000% * 0.3278% (0.84 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 66 23.75 +/- 0.51 0.000% * 0.2222% (0.57 0.02 0.02) = 0.000% Distance limit 2.96 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 = 4.32, residual support = 112.3: * O T QG LYS+ 66 - HA LYS+ 66 2.71 +/- 0.18 97.320% * 96.9047% (1.00 4.32 112.29) = 99.993% kept T HG LEU 67 - HA LYS+ 66 5.80 +/- 0.93 1.904% * 0.1684% (0.38 0.02 10.33) = 0.003% HB3 LEU 67 - HA LYS+ 66 6.38 +/- 0.26 0.627% * 0.4245% (0.95 0.02 10.33) = 0.003% QB ALA 61 - HA LYS+ 66 8.27 +/- 0.20 0.125% * 0.3748% (0.84 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 66 12.60 +/- 0.60 0.011% * 0.2184% (0.49 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 66 15.40 +/- 0.29 0.003% * 0.4245% (0.95 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 66 14.80 +/- 0.76 0.004% * 0.2361% (0.53 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 66 14.91 +/- 0.76 0.004% * 0.2184% (0.49 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 66 16.87 +/- 0.51 0.002% * 0.2722% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA LYS+ 66 23.47 +/- 1.13 0.000% * 0.3892% (0.87 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 66 24.52 +/- 1.30 0.000% * 0.2903% (0.65 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 66 25.29 +/- 1.52 0.000% * 0.0786% (0.18 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.01 A, kept. Peak 732 (1.51, 4.07, 57.65 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.31, residual support = 112.3: * T QD LYS+ 66 - HA LYS+ 66 2.14 +/- 0.12 99.665% * 97.7274% (1.00 4.31 112.29) = 99.999% kept HG2 LYS+ 65 - HA LYS+ 66 6.30 +/- 0.84 0.330% * 0.3290% (0.73 0.02 26.54) = 0.001% HB3 LYS+ 121 - HA LYS+ 66 13.29 +/- 0.95 0.002% * 0.3113% (0.69 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 66 15.07 +/- 1.34 0.001% * 0.3628% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 66 16.25 +/- 0.70 0.001% * 0.2384% (0.53 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 66 16.87 +/- 0.55 0.000% * 0.3113% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 66 15.57 +/- 0.62 0.001% * 0.1701% (0.38 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 66 18.26 +/- 0.52 0.000% * 0.2931% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 66 20.60 +/- 0.64 0.000% * 0.2565% (0.57 0.02 0.02) = 0.000% Distance limit 3.24 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 4.00 +/- 0.18 99.526% * 99.2583% (1.00 3.74 112.29) = 99.999% kept HB2 ASN 69 - HA LYS+ 66 10.03 +/- 0.84 0.469% * 0.1637% (0.31 0.02 0.02) = 0.001% HB3 ASN 35 - HA LYS+ 66 23.05 +/- 0.36 0.003% * 0.4599% (0.87 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LYS+ 66 23.62 +/- 0.51 0.002% * 0.1181% (0.22 0.02 0.02) = 0.000% Distance limit 4.55 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 = 4.98, residual support = 112.3: * O T HA LYS+ 66 - QB LYS+ 66 2.40 +/- 0.07 99.938% * 99.7949% (1.00 4.98 112.29) = 100.000% kept HA1 GLY 16 - QB LYS+ 66 8.36 +/- 0.53 0.061% * 0.0542% (0.14 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 66 20.41 +/- 0.46 0.000% * 0.0892% (0.22 0.02 0.02) = 0.000% HA LYS+ 81 - QB LYS+ 66 23.85 +/- 0.44 0.000% * 0.0618% (0.15 0.02 0.02) = 0.000% Distance limit 3.29 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 = 1.0, support = 4.31, residual support = 112.3: * O T QG LYS+ 66 - QB LYS+ 66 2.05 +/- 0.01 96.643% * 96.9012% (1.00 4.31 112.29) = 99.993% kept T HG LEU 67 - QB LYS+ 66 4.67 +/- 1.19 3.013% * 0.1686% (0.38 0.02 10.33) = 0.005% HB3 LEU 67 - QB LYS+ 66 5.49 +/- 0.21 0.268% * 0.4249% (0.95 0.02 10.33) = 0.001% QB ALA 61 - QB LYS+ 66 7.02 +/- 0.26 0.061% * 0.3752% (0.84 0.02 0.02) = 0.000% HG LEU 40 - QB LYS+ 66 10.13 +/- 0.51 0.007% * 0.2187% (0.49 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 66 11.18 +/- 0.75 0.004% * 0.2187% (0.49 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 66 13.32 +/- 0.32 0.001% * 0.4249% (0.95 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 66 13.60 +/- 0.52 0.001% * 0.2725% (0.61 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 66 13.70 +/- 0.77 0.001% * 0.2363% (0.53 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QB LYS+ 66 19.66 +/- 1.15 0.000% * 0.3897% (0.87 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 66 21.16 +/- 1.22 0.000% * 0.2906% (0.65 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 66 21.76 +/- 1.39 0.000% * 0.0787% (0.18 0.02 0.02) = 0.000% Distance limit 2.68 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 = 4.31, residual support = 112.3: * O T QD LYS+ 66 - QB LYS+ 66 2.35 +/- 0.10 99.383% * 97.7249% (1.00 4.31 112.29) = 99.998% kept T HG2 LYS+ 65 - QB LYS+ 66 6.28 +/- 0.75 0.575% * 0.3294% (0.73 0.02 26.54) = 0.002% HB3 LYS+ 121 - QB LYS+ 66 9.70 +/- 0.82 0.023% * 0.3116% (0.69 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QB LYS+ 66 11.35 +/- 1.12 0.009% * 0.3632% (0.80 0.02 0.02) = 0.000% HG LEU 104 - QB LYS+ 66 13.69 +/- 0.56 0.003% * 0.3116% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 66 13.78 +/- 0.65 0.003% * 0.2387% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 74 - QB LYS+ 66 13.47 +/- 0.59 0.003% * 0.1703% (0.38 0.02 0.02) = 0.000% QG2 THR 26 - QB LYS+ 66 16.32 +/- 0.43 0.001% * 0.2935% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 66 16.23 +/- 0.69 0.001% * 0.2568% (0.57 0.02 0.02) = 0.000% Distance limit 2.72 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 2.85 +/- 0.49 99.881% * 99.2515% (1.00 3.71 112.29) = 100.000% kept HB2 ASN 69 - QB LYS+ 66 9.50 +/- 0.74 0.117% * 0.1652% (0.31 0.02 0.02) = 0.000% HB3 ASN 35 - QB LYS+ 66 20.35 +/- 0.50 0.001% * 0.4642% (0.87 0.02 0.02) = 0.000% T HB2 ASP- 76 - QB LYS+ 66 20.46 +/- 0.51 0.001% * 0.1191% (0.22 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 = 4.32, residual support = 112.3: * O T HA LYS+ 66 - QG LYS+ 66 2.71 +/- 0.18 90.088% * 99.7097% (1.00 4.32 112.29) = 99.999% kept T HA LYS+ 66 - HG LEU 67 5.80 +/- 0.93 1.624% * 0.0355% (0.08 0.02 10.33) = 0.001% HA1 GLY 16 - HG LEU 67 7.39 +/- 2.46 8.212% * 0.0048% (0.01 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 66 8.88 +/- 0.54 0.074% * 0.0625% (0.14 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 66 21.87 +/- 0.87 0.000% * 0.1028% (0.22 0.02 0.02) = 0.000% HA LYS+ 81 - QG LYS+ 66 24.30 +/- 0.53 0.000% * 0.0712% (0.15 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 67 18.53 +/- 1.04 0.001% * 0.0079% (0.02 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 67 25.02 +/- 0.80 0.000% * 0.0055% (0.01 0.02 0.02) = 0.000% Distance limit 3.90 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 = 0.979, support = 4.36, residual support = 108.2: * O T QB LYS+ 66 - QG LYS+ 66 2.05 +/- 0.01 90.264% * 57.9830% (1.00 4.31 112.29) = 95.224% kept QB LYS+ 65 - QG LYS+ 66 3.47 +/- 0.86 6.474% * 40.5303% (0.57 5.33 26.54) = 4.774% kept T QB LYS+ 66 - HG LEU 67 4.67 +/- 1.19 2.828% * 0.0207% (0.08 0.02 10.33) = 0.001% HG LEU 123 - QG LYS+ 66 6.56 +/- 1.40 0.343% * 0.1522% (0.57 0.02 0.02) = 0.001% QB LYS+ 65 - HG LEU 67 7.44 +/- 1.03 0.060% * 0.0117% (0.04 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 67 10.01 +/- 2.36 0.015% * 0.0117% (0.04 0.02 0.02) = 0.000% HB2 LEU 71 - QG LYS+ 66 13.41 +/- 0.59 0.001% * 0.1414% (0.53 0.02 0.02) = 0.000% T HB VAL 41 - QG LYS+ 66 15.24 +/- 0.73 0.001% * 0.2543% (0.95 0.02 0.02) = 0.000% HB2 LEU 71 - HG LEU 67 9.79 +/- 1.02 0.010% * 0.0109% (0.04 0.02 0.02) = 0.000% HG2 PRO 93 - QG LYS+ 66 15.93 +/- 0.94 0.000% * 0.2411% (0.90 0.02 0.02) = 0.000% T HB VAL 41 - HG LEU 67 12.06 +/- 1.20 0.003% * 0.0196% (0.07 0.02 0.02) = 0.000% T QB LYS+ 102 - QG LYS+ 66 17.96 +/- 0.95 0.000% * 0.1846% (0.69 0.02 0.02) = 0.000% HG12 ILE 103 - QG LYS+ 66 18.77 +/- 0.90 0.000% * 0.2245% (0.84 0.02 0.02) = 0.000% HB3 PRO 52 - QG LYS+ 66 19.26 +/- 0.75 0.000% * 0.1522% (0.57 0.02 0.02) = 0.000% T QB LYS+ 102 - HG LEU 67 15.70 +/- 1.98 0.001% * 0.0142% (0.05 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 67 16.78 +/- 1.88 0.000% * 0.0173% (0.06 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 67 19.07 +/- 1.47 0.000% * 0.0186% (0.07 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 67 23.34 +/- 1.22 0.000% * 0.0117% (0.04 0.02 0.02) = 0.000% Distance limit 3.09 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 = 4.1, residual support = 112.3: * O T QD LYS+ 66 - QG LYS+ 66 2.07 +/- 0.02 98.576% * 97.3976% (1.00 4.10 112.29) = 99.996% kept HG2 LYS+ 65 - QG LYS+ 66 5.63 +/- 0.92 1.206% * 0.3449% (0.73 0.02 26.54) = 0.004% T QD LYS+ 66 - HG LEU 67 6.68 +/- 1.01 0.156% * 0.0366% (0.08 0.02 10.33) = 0.000% HB3 LYS+ 121 - QG LYS+ 66 10.64 +/- 0.97 0.007% * 0.3263% (0.69 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QG LYS+ 66 12.33 +/- 1.26 0.003% * 0.3804% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG LEU 67 8.92 +/- 1.28 0.025% * 0.0266% (0.06 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG LYS+ 66 13.80 +/- 0.87 0.001% * 0.2499% (0.53 0.02 0.02) = 0.000% HB3 LYS+ 121 - HG LEU 67 10.65 +/- 2.81 0.011% * 0.0251% (0.05 0.02 0.02) = 0.000% HG LEU 104 - QG LYS+ 66 15.16 +/- 1.07 0.001% * 0.3263% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 74 - QG LYS+ 66 13.71 +/- 0.66 0.001% * 0.1783% (0.38 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG LEU 67 12.13 +/- 3.27 0.006% * 0.0293% (0.06 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG LYS+ 66 16.29 +/- 0.66 0.000% * 0.2689% (0.57 0.02 0.02) = 0.000% QG2 THR 26 - QG LYS+ 66 16.85 +/- 0.65 0.000% * 0.3073% (0.65 0.02 0.02) = 0.000% HG LEU 104 - HG LEU 67 12.08 +/- 1.87 0.004% * 0.0251% (0.05 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG LEU 67 14.10 +/- 1.22 0.001% * 0.0137% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG LEU 67 15.20 +/- 1.22 0.001% * 0.0192% (0.04 0.02 0.02) = 0.000% QG2 THR 26 - HG LEU 67 15.92 +/- 1.27 0.001% * 0.0237% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG LEU 67 19.17 +/- 2.08 0.000% * 0.0207% (0.04 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 = 3.51, residual support = 112.3: * O T QE LYS+ 66 - QG LYS+ 66 2.13 +/- 0.14 99.803% * 99.1057% (1.00 3.51 112.29) = 100.000% kept T QE LYS+ 66 - HG LEU 67 7.53 +/- 1.27 0.117% * 0.0435% (0.08 0.02 10.33) = 0.000% HB2 ASN 69 - QG LYS+ 66 10.96 +/- 0.91 0.007% * 0.1743% (0.31 0.02 0.02) = 0.000% HB2 ASN 69 - HG LEU 67 7.50 +/- 0.81 0.073% * 0.0134% (0.02 0.02 2.91) = 0.000% HB3 ASN 35 - QG LYS+ 66 21.76 +/- 0.82 0.000% * 0.4899% (0.87 0.02 0.02) = 0.000% T HB2 ASP- 76 - QG LYS+ 66 20.63 +/- 0.76 0.000% * 0.1257% (0.22 0.02 0.02) = 0.000% HB3 ASN 35 - HG LEU 67 18.49 +/- 1.10 0.000% * 0.0377% (0.07 0.02 0.02) = 0.000% T HB2 ASP- 76 - HG LEU 67 21.75 +/- 1.02 0.000% * 0.0097% (0.02 0.02 0.02) = 0.000% Distance limit 4.33 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 = 4.31, residual support = 112.3: * T HA LYS+ 66 - QD LYS+ 66 2.14 +/- 0.12 99.976% * 99.6763% (1.00 4.31 112.29) = 100.000% kept HA1 GLY 16 - QD LYS+ 66 8.94 +/- 0.66 0.022% * 0.0625% (0.14 0.02 0.02) = 0.000% T HA LYS+ 66 - HD2 LYS+ 121 15.07 +/- 1.34 0.001% * 0.0575% (0.12 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 66 22.13 +/- 0.88 0.000% * 0.1029% (0.22 0.02 0.02) = 0.000% HA LYS+ 81 - QD LYS+ 66 26.02 +/- 0.51 0.000% * 0.0713% (0.15 0.02 0.02) = 0.000% HA1 GLY 16 - HD2 LYS+ 121 19.01 +/- 1.35 0.000% * 0.0078% (0.02 0.02 0.02) = 0.000% HA GLU- 36 - HD2 LYS+ 121 22.80 +/- 1.49 0.000% * 0.0128% (0.03 0.02 0.02) = 0.000% HA LYS+ 81 - HD2 LYS+ 121 25.52 +/- 1.15 0.000% * 0.0089% (0.02 0.02 0.02) = 0.000% Distance limit 4.52 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 = 0.984, support = 4.35, residual support = 109.1: * O T QB LYS+ 66 - QD LYS+ 66 2.35 +/- 0.10 94.537% * 57.8846% (1.00 4.31 112.29) = 96.323% kept T QB LYS+ 65 - QD LYS+ 66 4.24 +/- 0.66 5.152% * 40.5455% (0.57 5.33 26.54) = 3.677% kept HG LEU 123 - QD LYS+ 66 7.37 +/- 1.45 0.255% * 0.1521% (0.57 0.02 0.02) = 0.001% HG LEU 123 - HD2 LYS+ 121 9.36 +/- 0.88 0.028% * 0.0189% (0.07 0.02 2.30) = 0.000% HB2 LEU 71 - QD LYS+ 66 14.15 +/- 0.66 0.002% * 0.1414% (0.53 0.02 0.02) = 0.000% T QB LYS+ 66 - HD2 LYS+ 121 11.35 +/- 1.12 0.009% * 0.0334% (0.12 0.02 0.02) = 0.000% HB VAL 41 - QD LYS+ 66 16.32 +/- 0.74 0.001% * 0.2542% (0.95 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 LYS+ 121 11.96 +/- 1.31 0.007% * 0.0230% (0.09 0.02 0.02) = 0.000% HG2 PRO 93 - QD LYS+ 66 17.86 +/- 0.98 0.001% * 0.2410% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 121 13.28 +/- 0.98 0.003% * 0.0279% (0.10 0.02 0.02) = 0.000% QB LYS+ 102 - QD LYS+ 66 18.86 +/- 0.89 0.000% * 0.1846% (0.69 0.02 0.02) = 0.000% HB VAL 41 - HD2 LYS+ 121 14.54 +/- 1.51 0.002% * 0.0316% (0.12 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 66 20.18 +/- 0.92 0.000% * 0.2244% (0.84 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 66 21.13 +/- 0.89 0.000% * 0.1521% (0.57 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 121 15.36 +/- 0.80 0.001% * 0.0189% (0.07 0.02 0.02) = 0.000% HG2 PRO 93 - HD2 LYS+ 121 17.96 +/- 1.49 0.001% * 0.0300% (0.11 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 121 16.62 +/- 1.15 0.001% * 0.0176% (0.07 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 121 22.09 +/- 1.83 0.000% * 0.0189% (0.07 0.02 0.02) = 0.000% Distance limit 4.89 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 = 4.1, residual support = 112.3: * O T QG LYS+ 66 - QD LYS+ 66 2.07 +/- 0.02 99.695% * 96.2988% (1.00 4.10 112.29) = 99.999% kept T HG LEU 67 - QD LYS+ 66 6.68 +/- 1.01 0.157% * 0.1763% (0.38 0.02 10.33) = 0.000% HB3 LEU 67 - QD LYS+ 66 7.43 +/- 0.58 0.057% * 0.4443% (0.95 0.02 10.33) = 0.000% QB ALA 61 - QD LYS+ 66 7.62 +/- 0.72 0.052% * 0.3923% (0.84 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 66 12.55 +/- 0.85 0.002% * 0.2286% (0.49 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 66 13.18 +/- 0.82 0.002% * 0.2286% (0.49 0.02 0.02) = 0.000% T HG LEU 40 - HD2 LYS+ 121 10.24 +/- 1.39 0.011% * 0.0284% (0.06 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 66 15.43 +/- 0.47 0.001% * 0.4443% (0.95 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 66 14.97 +/- 0.83 0.001% * 0.2849% (0.61 0.02 0.02) = 0.000% T HB3 LEU 115 - HD2 LYS+ 121 10.92 +/- 1.58 0.007% * 0.0284% (0.06 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 66 15.03 +/- 0.65 0.001% * 0.2471% (0.53 0.02 0.02) = 0.000% T QG LYS+ 66 - HD2 LYS+ 121 12.33 +/- 1.26 0.003% * 0.0584% (0.12 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 121 12.79 +/- 1.97 0.003% * 0.0552% (0.12 0.02 0.02) = 0.000% T HG LEU 67 - HD2 LYS+ 121 12.13 +/- 3.27 0.006% * 0.0219% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 LYS+ 121 14.84 +/- 1.60 0.001% * 0.0507% (0.11 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 121 15.02 +/- 0.64 0.001% * 0.0488% (0.10 0.02 0.02) = 0.000% QB ALA 110 - HD2 LYS+ 121 14.80 +/- 1.36 0.001% * 0.0354% (0.08 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD LYS+ 66 22.11 +/- 1.21 0.000% * 0.4074% (0.87 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 66 23.25 +/- 1.35 0.000% * 0.3038% (0.65 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 121 17.67 +/- 0.75 0.000% * 0.0552% (0.12 0.02 0.02) = 0.000% HB2 LEU 80 - QD LYS+ 66 23.88 +/- 1.50 0.000% * 0.0823% (0.18 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 121 21.73 +/- 0.96 0.000% * 0.0307% (0.07 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 121 24.23 +/- 1.80 0.000% * 0.0378% (0.08 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 LYS+ 121 24.49 +/- 1.71 0.000% * 0.0102% (0.02 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 = 3.31, residual support = 112.3: * O T QE LYS+ 66 - QD LYS+ 66 2.09 +/- 0.04 99.989% * 98.9858% (1.00 3.31 112.29) = 100.000% kept HB2 ASN 69 - QD LYS+ 66 10.52 +/- 0.93 0.007% * 0.1845% (0.31 0.02 0.02) = 0.000% T QE LYS+ 66 - HD2 LYS+ 121 12.58 +/- 1.41 0.003% * 0.0743% (0.12 0.02 0.02) = 0.000% HB3 ASN 35 - QD LYS+ 66 22.31 +/- 0.82 0.000% * 0.5184% (0.87 0.02 0.02) = 0.000% HB2 ASN 69 - HD2 LYS+ 121 16.03 +/- 1.72 0.001% * 0.0229% (0.04 0.02 0.02) = 0.000% T HB2 ASP- 76 - QD LYS+ 66 22.18 +/- 0.69 0.000% * 0.1331% (0.22 0.02 0.02) = 0.000% HB3 ASN 35 - HD2 LYS+ 121 21.93 +/- 1.36 0.000% * 0.0645% (0.11 0.02 0.02) = 0.000% T HB2 ASP- 76 - HD2 LYS+ 121 25.50 +/- 0.84 0.000% * 0.0165% (0.03 0.02 0.02) = 0.000% Distance limit 3.75 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 4.00 +/- 0.18 97.961% * 99.5603% (1.00 3.74 112.29) = 99.999% kept HA LYS+ 81 - HB2 ASP- 76 7.91 +/- 0.34 1.735% * 0.0171% (0.03 0.02 0.02) = 0.000% HA1 GLY 16 - QE LYS+ 66 10.72 +/- 0.55 0.290% * 0.0720% (0.14 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 66 23.16 +/- 0.95 0.003% * 0.1184% (0.22 0.02 0.02) = 0.000% T HA LYS+ 66 - HB2 ASP- 76 23.62 +/- 0.51 0.002% * 0.1106% (0.21 0.02 0.02) = 0.000% HA LYS+ 81 - QE LYS+ 66 26.47 +/- 0.62 0.001% * 0.0821% (0.15 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 ASP- 76 20.39 +/- 0.37 0.006% * 0.0150% (0.03 0.02 0.02) = 0.000% HA GLU- 36 - HB2 ASP- 76 25.78 +/- 0.56 0.001% * 0.0246% (0.05 0.02 0.02) = 0.000% Distance limit 5.50 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 = 0.98, support = 3.75, residual support = 108.3: * T QB LYS+ 66 - QE LYS+ 66 2.85 +/- 0.49 86.653% * 57.2507% (1.00 3.71 112.29) = 95.379% kept QB LYS+ 65 - QE LYS+ 66 5.57 +/- 0.72 5.862% * 40.7759% (0.57 4.67 26.54) = 4.596% kept HG LEU 123 - QE LYS+ 66 5.80 +/- 1.50 7.451% * 0.1748% (0.57 0.02 0.02) = 0.025% HB2 LEU 71 - QE LYS+ 66 15.26 +/- 0.62 0.004% * 0.1624% (0.53 0.02 0.02) = 0.000% HB VAL 41 - QE LYS+ 66 16.95 +/- 0.74 0.002% * 0.2920% (0.95 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 ASP- 76 13.52 +/- 0.68 0.010% * 0.0576% (0.19 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 66 17.58 +/- 1.19 0.002% * 0.2768% (0.90 0.02 0.02) = 0.000% QB LYS+ 102 - QE LYS+ 66 18.86 +/- 1.03 0.001% * 0.2120% (0.69 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 66 20.22 +/- 0.98 0.001% * 0.2578% (0.84 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 ASP- 76 15.13 +/- 0.54 0.005% * 0.0363% (0.12 0.02 0.02) = 0.000% HB VAL 41 - HB2 ASP- 76 16.96 +/- 0.36 0.002% * 0.0607% (0.20 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 66 20.80 +/- 1.09 0.001% * 0.1748% (0.57 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 ASP- 76 17.26 +/- 0.59 0.002% * 0.0338% (0.11 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 ASP- 76 18.95 +/- 0.38 0.001% * 0.0536% (0.17 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 ASP- 76 18.32 +/- 0.50 0.001% * 0.0363% (0.12 0.02 0.02) = 0.000% T QB LYS+ 66 - HB2 ASP- 76 20.46 +/- 0.51 0.001% * 0.0642% (0.21 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 ASP- 76 21.96 +/- 0.48 0.001% * 0.0441% (0.14 0.02 0.02) = 0.000% HG LEU 123 - HB2 ASP- 76 27.19 +/- 0.47 0.000% * 0.0363% (0.12 0.02 0.02) = 0.000% Distance limit 5.31 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 = 3.51, residual support = 112.3: * O T QG LYS+ 66 - QE LYS+ 66 2.13 +/- 0.14 99.174% * 95.3590% (1.00 3.51 112.29) = 99.999% kept HG LEU 80 - HB2 ASP- 76 6.66 +/- 1.12 0.350% * 0.0731% (0.13 0.02 0.92) = 0.000% T HG LEU 67 - QE LYS+ 66 7.53 +/- 1.27 0.116% * 0.2040% (0.38 0.02 10.33) = 0.000% QB ALA 61 - QE LYS+ 66 8.20 +/- 0.80 0.050% * 0.4539% (0.84 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 66 8.49 +/- 0.53 0.028% * 0.5141% (0.95 0.02 10.33) = 0.000% HB2 LEU 80 - HB2 ASP- 76 6.53 +/- 1.41 0.267% * 0.0198% (0.04 0.02 0.92) = 0.000% HB3 LEU 115 - QE LYS+ 66 12.38 +/- 1.18 0.003% * 0.2645% (0.49 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 66 12.94 +/- 0.98 0.002% * 0.2645% (0.49 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 66 14.56 +/- 0.91 0.001% * 0.3296% (0.61 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 66 16.43 +/- 0.49 0.001% * 0.5141% (0.95 0.02 0.02) = 0.000% HG LEU 73 - HB2 ASP- 76 12.59 +/- 0.24 0.003% * 0.1069% (0.20 0.02 0.02) = 0.000% QB ALA 61 - HB2 ASP- 76 13.24 +/- 0.40 0.002% * 0.0944% (0.17 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 66 16.54 +/- 0.80 0.001% * 0.2859% (0.53 0.02 0.02) = 0.000% QB ALA 110 - HB2 ASP- 76 13.18 +/- 0.56 0.002% * 0.0685% (0.13 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 ASP- 76 14.15 +/- 0.35 0.001% * 0.0594% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 102 - QE LYS+ 66 22.18 +/- 1.26 0.000% * 0.4714% (0.87 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 66 24.02 +/- 1.43 0.000% * 0.3516% (0.65 0.02 0.02) = 0.000% T QG LYS+ 66 - HB2 ASP- 76 20.63 +/- 0.76 0.000% * 0.1130% (0.21 0.02 0.02) = 0.000% HB3 LEU 115 - HB2 ASP- 76 18.71 +/- 0.68 0.000% * 0.0550% (0.10 0.02 0.02) = 0.000% HB3 LEU 67 - HB2 ASP- 76 20.94 +/- 0.82 0.000% * 0.1069% (0.20 0.02 0.02) = 0.000% HG LEU 40 - HB2 ASP- 76 20.08 +/- 1.36 0.000% * 0.0550% (0.10 0.02 0.02) = 0.000% HB2 LEU 80 - QE LYS+ 66 24.59 +/- 1.55 0.000% * 0.0952% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 ASP- 76 25.05 +/- 0.71 0.000% * 0.0980% (0.18 0.02 0.02) = 0.000% T HG LEU 67 - HB2 ASP- 76 21.75 +/- 1.02 0.000% * 0.0424% (0.08 0.02 0.02) = 0.000% Distance limit 3.09 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 = 3.31, residual support = 112.3: * O T QD LYS+ 66 - QE LYS+ 66 2.09 +/- 0.04 99.826% * 96.3547% (1.00 3.31 112.29) = 100.000% kept HG2 LYS+ 65 - QE LYS+ 66 7.93 +/- 1.02 0.063% * 0.4225% (0.73 0.02 26.54) = 0.000% HD3 LYS+ 74 - HB2 ASP- 76 7.97 +/- 0.68 0.040% * 0.0636% (0.11 0.02 0.02) = 0.000% HB3 LYS+ 121 - QE LYS+ 66 11.02 +/- 1.28 0.006% * 0.3996% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 ASP- 76 8.18 +/- 0.72 0.037% * 0.0454% (0.08 0.02 0.02) = 0.000% QG2 THR 26 - HB2 ASP- 76 8.69 +/- 0.64 0.022% * 0.0782% (0.13 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QE LYS+ 66 12.58 +/- 1.41 0.003% * 0.4658% (0.80 0.02 0.02) = 0.000% HG LEU 104 - QE LYS+ 66 16.23 +/- 1.10 0.001% * 0.3996% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 66 16.09 +/- 0.96 0.001% * 0.3061% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 74 - QE LYS+ 66 16.10 +/- 0.75 0.000% * 0.2183% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 111 - QE LYS+ 66 17.33 +/- 1.02 0.000% * 0.3294% (0.57 0.02 0.02) = 0.000% QG2 THR 26 - QE LYS+ 66 18.76 +/- 0.53 0.000% * 0.3764% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 ASP- 76 18.87 +/- 1.52 0.000% * 0.0878% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 ASP- 76 19.93 +/- 0.67 0.000% * 0.0685% (0.12 0.02 0.02) = 0.000% T QD LYS+ 66 - HB2 ASP- 76 22.18 +/- 0.69 0.000% * 0.1210% (0.21 0.02 0.02) = 0.000% HG LEU 104 - HB2 ASP- 76 22.11 +/- 0.42 0.000% * 0.0831% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 121 - HB2 ASP- 76 24.25 +/- 0.27 0.000% * 0.0831% (0.14 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HB2 ASP- 76 25.50 +/- 0.84 0.000% * 0.0969% (0.17 0.02 0.02) = 0.000% Distance limit 2.95 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 = 35.5: * O T HB2 PRO 68 - HA PRO 68 2.56 +/- 0.21 99.997% * 96.6727% (0.84 2.00 35.53) = 100.000% kept HG3 GLU- 100 - HA PRO 68 16.10 +/- 0.46 0.002% * 1.0380% (0.90 0.02 0.02) = 0.000% QB GLN 32 - HA PRO 68 17.25 +/- 1.21 0.001% * 1.1345% (0.98 0.02 0.02) = 0.000% T HB VAL 24 - HA PRO 68 25.24 +/- 1.47 0.000% * 1.1548% (1.00 0.02 0.02) = 0.000% Distance limit 4.66 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 = 35.5: * O T HA PRO 68 - HB2 PRO 68 2.56 +/- 0.21 100.000% * 99.1920% (0.84 2.00 35.53) = 100.000% kept T HA PRO 68 - HB VAL 24 25.24 +/- 1.47 0.000% * 0.8080% (0.68 0.02 0.02) = 0.000% Distance limit 3.44 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 +/- 0.20 99.917% * 98.8841% (1.00 3.63 61.18) = 100.000% kept QE LYS+ 33 - HA ASN 69 10.26 +/- 2.43 0.069% * 0.0840% (0.15 0.02 0.02) = 0.000% QE LYS+ 66 - HA ASN 69 11.68 +/- 0.91 0.014% * 0.1680% (0.31 0.02 0.02) = 0.000% HB2 ASP- 76 - HA ASN 69 23.67 +/- 0.34 0.000% * 0.5337% (0.98 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASN 69 28.10 +/- 0.47 0.000% * 0.3302% (0.61 0.02 0.02) = 0.000% Distance limit 4.08 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 2.53 +/- 0.18 99.958% * 98.6355% (1.00 3.31 61.18) = 100.000% kept HB2 PHE 72 - HA ASN 69 9.62 +/- 0.78 0.039% * 0.4325% (0.73 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASN 69 15.26 +/- 1.09 0.002% * 0.4551% (0.76 0.02 0.02) = 0.000% QB CYS 50 - HA ASN 69 22.83 +/- 0.34 0.000% * 0.4769% (0.80 0.02 0.02) = 0.000% Distance limit 4.83 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 +/- 0.20 99.997% * 98.9771% (1.00 3.63 61.18) = 100.000% kept HA VAL 43 - HB2 ASN 69 15.60 +/- 0.51 0.002% * 0.4887% (0.90 0.02 0.02) = 0.000% HA HIS 22 - HB2 ASN 69 23.70 +/- 0.64 0.000% * 0.5342% (0.98 0.02 0.02) = 0.000% Distance limit 3.26 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% * 98.8585% (1.00 3.97 61.18) = 100.000% kept HB2 PHE 72 - HB2 ASN 69 11.25 +/- 0.76 0.002% * 0.3618% (0.73 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASN 69 16.61 +/- 1.11 0.000% * 0.3808% (0.76 0.02 0.02) = 0.000% QB CYS 50 - HB2 ASN 69 24.16 +/- 0.36 0.000% * 0.3990% (0.80 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 2.53 +/- 0.18 99.998% * 98.8794% (1.00 3.31 61.18) = 100.000% kept HA VAL 43 - HB3 ASN 69 15.68 +/- 0.59 0.002% * 0.5354% (0.90 0.02 0.02) = 0.000% HA HIS 22 - HB3 ASN 69 23.76 +/- 0.45 0.000% * 0.5852% (0.98 0.02 0.02) = 0.000% Distance limit 3.28 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 99.995% * 98.9775% (1.00 3.97 61.18) = 100.000% kept QE LYS+ 33 - HB3 ASN 69 11.43 +/- 2.48 0.004% * 0.0770% (0.15 0.02 0.02) = 0.000% QE LYS+ 66 - HB3 ASN 69 11.65 +/- 1.07 0.001% * 0.1540% (0.31 0.02 0.02) = 0.000% HB2 ASP- 76 - HB3 ASN 69 25.35 +/- 0.45 0.000% * 0.4890% (0.98 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASN 69 29.74 +/- 0.61 0.000% * 0.3026% (0.61 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 = 83.6: * O T HB VAL 70 - HA VAL 70 2.91 +/- 0.26 97.741% * 97.0163% (1.00 4.31 83.58) = 99.999% kept HB3 ASP- 76 - HA SER 48 5.92 +/- 0.49 1.920% * 0.0256% (0.06 0.02 0.02) = 0.001% T QG GLN 17 - HA VAL 70 10.37 +/- 1.00 0.062% * 0.4459% (0.99 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 SER 82 10.81 +/- 0.89 0.049% * 0.2062% (0.46 0.02 0.02) = 0.000% HG2 GLU- 100 - HA VAL 70 9.97 +/- 0.53 0.070% * 0.1388% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA VAL 70 9.20 +/- 0.35 0.109% * 0.0890% (0.20 0.02 0.02) = 0.000% HB2 MET 96 - HA VAL 70 12.72 +/- 0.35 0.015% * 0.3438% (0.76 0.02 0.02) = 0.000% HB2 MET 96 - HB2 SER 82 15.06 +/- 0.54 0.006% * 0.1666% (0.37 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 SER 82 12.59 +/- 0.87 0.018% * 0.0544% (0.12 0.02 0.02) = 0.000% HB2 GLU- 25 - HA VAL 70 20.96 +/- 0.61 0.001% * 0.4255% (0.95 0.02 0.02) = 0.000% T QG GLN 17 - HA SER 48 17.51 +/- 0.87 0.002% * 0.1016% (0.23 0.02 0.02) = 0.000% HB2 MET 96 - HA SER 48 17.66 +/- 0.34 0.002% * 0.0783% (0.17 0.02 0.02) = 0.000% T QG GLN 17 - HB2 SER 82 22.66 +/- 1.34 0.001% * 0.2161% (0.48 0.02 0.02) = 0.000% HB2 GLU- 25 - HA SER 48 19.82 +/- 0.79 0.001% * 0.0969% (0.22 0.02 0.02) = 0.000% HB3 ASP- 76 - HA VAL 70 21.68 +/- 0.65 0.001% * 0.1122% (0.25 0.02 0.02) = 0.000% T HB VAL 70 - HB2 SER 82 25.07 +/- 0.79 0.000% * 0.2180% (0.48 0.02 0.02) = 0.000% T HB VAL 70 - HA SER 48 23.97 +/- 0.60 0.000% * 0.1025% (0.23 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 SER 82 24.27 +/- 1.11 0.000% * 0.0673% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 SER 82 26.42 +/- 1.24 0.000% * 0.0431% (0.10 0.02 0.02) = 0.000% HG2 GLU- 100 - HA SER 48 30.86 +/- 0.55 0.000% * 0.0316% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA SER 48 32.06 +/- 0.38 0.000% * 0.0203% (0.05 0.02 0.02) = 0.000% Distance limit 3.66 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 = 83.6: * O T QG1 VAL 70 - HA VAL 70 2.45 +/- 0.31 97.009% * 97.0215% (1.00 4.93 83.58) = 99.989% kept QD1 LEU 71 - HA VAL 70 5.57 +/- 0.61 2.843% * 0.3637% (0.92 0.02 33.22) = 0.011% HB3 LEU 63 - HA VAL 70 8.62 +/- 0.65 0.059% * 0.2230% (0.57 0.02 0.02) = 0.000% T QG1 VAL 18 - HA VAL 70 10.05 +/- 0.68 0.033% * 0.3862% (0.98 0.02 0.02) = 0.000% QD1 LEU 123 - HA VAL 70 11.16 +/- 0.79 0.017% * 0.3637% (0.92 0.02 0.02) = 0.000% HB3 LEU 104 - HA VAL 70 10.40 +/- 0.46 0.024% * 0.2389% (0.61 0.02 0.02) = 0.000% T QG1 VAL 18 - HA SER 48 11.43 +/- 0.49 0.011% * 0.0880% (0.22 0.02 0.02) = 0.000% T QG1 VAL 18 - HB2 SER 82 16.38 +/- 0.68 0.001% * 0.1871% (0.47 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 SER 82 16.96 +/- 1.23 0.001% * 0.1762% (0.45 0.02 0.02) = 0.000% T QG1 VAL 70 - HB2 SER 82 21.60 +/- 0.56 0.000% * 0.1909% (0.48 0.02 0.02) = 0.000% QD1 LEU 71 - HA SER 48 18.82 +/- 1.34 0.001% * 0.0828% (0.21 0.02 0.02) = 0.000% T QG1 VAL 70 - HA SER 48 21.28 +/- 0.51 0.000% * 0.0897% (0.23 0.02 0.02) = 0.000% HB3 LEU 63 - HA SER 48 20.51 +/- 0.42 0.000% * 0.0508% (0.13 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 SER 82 23.84 +/- 0.74 0.000% * 0.1158% (0.29 0.02 0.02) = 0.000% T QD1 LEU 123 - HA SER 48 22.73 +/- 0.55 0.000% * 0.0828% (0.21 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 SER 82 26.58 +/- 0.62 0.000% * 0.1762% (0.45 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 SER 82 24.65 +/- 0.86 0.000% * 0.1081% (0.27 0.02 0.02) = 0.000% HB3 LEU 104 - HA SER 48 26.82 +/- 0.36 0.000% * 0.0544% (0.14 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.04 A, kept. Peak 780 (0.19, 4.01, 61.79 ppm): 3 chemical-shift based assignments, quality = 0.801, support = 4.0, residual support = 83.6: * O T QG2 VAL 70 - HA VAL 70 2.47 +/- 0.11 99.999% * 99.6451% (0.80 4.00 83.58) = 100.000% kept T QG2 VAL 70 - HB2 SER 82 19.17 +/- 0.61 0.000% * 0.2414% (0.39 0.02 0.02) = 0.000% T QG2 VAL 70 - HA SER 48 19.10 +/- 0.26 0.000% * 0.1135% (0.18 0.02 0.02) = 0.000% Distance limit 3.17 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 = 83.6: * O T HA VAL 70 - HB VAL 70 2.91 +/- 0.26 87.203% * 97.3361% (1.00 4.31 83.58) = 99.993% kept HA VAL 18 - QG GLN 17 4.85 +/- 0.64 5.471% * 0.0576% (0.13 0.02 51.09) = 0.004% HA1 GLY 16 - HB VAL 70 7.25 +/- 1.53 1.166% * 0.0893% (0.20 0.02 0.02) = 0.001% HA1 GLY 16 - QG GLN 17 4.66 +/- 0.23 5.859% * 0.0166% (0.04 0.02 18.49) = 0.001% HA VAL 18 - HB VAL 70 8.69 +/- 0.70 0.160% * 0.3100% (0.69 0.02 0.02) = 0.001% HB2 SER 37 - HB VAL 70 10.48 +/- 0.80 0.043% * 0.2197% (0.49 0.02 0.02) = 0.000% T HA VAL 70 - QG GLN 17 10.37 +/- 1.00 0.054% * 0.0838% (0.19 0.02 0.02) = 0.000% HA LYS+ 33 - HB VAL 70 13.64 +/- 0.41 0.009% * 0.3915% (0.87 0.02 0.02) = 0.000% HA GLN 116 - HB VAL 70 15.30 +/- 0.52 0.005% * 0.4513% (1.00 0.02 0.02) = 0.000% HA GLU- 29 - HB VAL 70 17.52 +/- 0.40 0.002% * 0.3277% (0.73 0.02 0.02) = 0.000% HA LYS+ 33 - QG GLN 17 14.47 +/- 1.73 0.008% * 0.0727% (0.16 0.02 0.02) = 0.000% HB2 SER 37 - QG GLN 17 13.48 +/- 1.64 0.012% * 0.0408% (0.09 0.02 0.02) = 0.000% HA GLU- 29 - QG GLN 17 15.73 +/- 1.78 0.005% * 0.0609% (0.13 0.02 0.02) = 0.000% HA GLN 116 - QG GLN 17 18.26 +/- 1.08 0.002% * 0.0838% (0.19 0.02 0.02) = 0.000% T HB2 SER 82 - HB VAL 70 25.07 +/- 0.79 0.000% * 0.2737% (0.61 0.02 0.02) = 0.000% T HA SER 48 - QG GLN 17 17.51 +/- 0.87 0.002% * 0.0209% (0.05 0.02 0.02) = 0.000% T HA SER 48 - HB VAL 70 23.97 +/- 0.60 0.000% * 0.1125% (0.25 0.02 0.02) = 0.000% T HB2 SER 82 - QG GLN 17 22.66 +/- 1.34 0.000% * 0.0508% (0.11 0.02 0.02) = 0.000% Distance limit 3.57 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 = 83.6: * O T QG1 VAL 70 - HB VAL 70 2.13 +/- 0.01 99.094% * 98.2052% (1.00 5.39 83.58) = 99.999% kept HB3 LEU 63 - HB VAL 70 6.03 +/- 0.92 0.271% * 0.2062% (0.57 0.02 0.02) = 0.001% QD1 LEU 71 - HB VAL 70 7.06 +/- 0.54 0.089% * 0.3362% (0.92 0.02 33.22) = 0.000% QG1 VAL 18 - QG GLN 17 5.48 +/- 0.46 0.391% * 0.0663% (0.18 0.02 51.09) = 0.000% QD1 LEU 123 - HB VAL 70 9.15 +/- 0.81 0.019% * 0.3362% (0.92 0.02 0.02) = 0.000% QG1 VAL 18 - HB VAL 70 9.16 +/- 0.59 0.017% * 0.3570% (0.98 0.02 0.02) = 0.000% QD1 LEU 71 - QG GLN 17 7.78 +/- 1.37 0.079% * 0.0625% (0.17 0.02 0.02) = 0.000% HB3 LEU 104 - HB VAL 70 10.13 +/- 0.86 0.011% * 0.2209% (0.61 0.02 0.02) = 0.000% T QG1 VAL 70 - QG GLN 17 9.39 +/- 0.94 0.019% * 0.0677% (0.19 0.02 0.02) = 0.000% HB3 LEU 63 - QG GLN 17 10.43 +/- 0.65 0.008% * 0.0383% (0.11 0.02 0.02) = 0.000% QD1 LEU 123 - QG GLN 17 13.39 +/- 1.12 0.002% * 0.0625% (0.17 0.02 0.02) = 0.000% HB3 LEU 104 - QG GLN 17 18.00 +/- 0.69 0.000% * 0.0410% (0.11 0.02 0.02) = 0.000% Distance limit 3.03 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 = 83.6: * O T QG2 VAL 70 - HB VAL 70 2.12 +/- 0.01 99.975% * 99.9139% (0.80 4.31 83.58) = 100.000% kept T QG2 VAL 70 - QG GLN 17 8.63 +/- 0.66 0.025% * 0.0861% (0.15 0.02 0.02) = 0.000% Distance limit 3.00 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 = 4.93, residual support = 83.6: * O T HA VAL 70 - QG1 VAL 70 2.45 +/- 0.31 99.097% * 98.0800% (1.00 4.93 83.58) = 99.999% kept T HA VAL 18 - QG1 VAL 70 8.77 +/- 0.87 0.219% * 0.2736% (0.69 0.02 0.02) = 0.001% HA1 GLY 16 - QG1 VAL 70 7.12 +/- 1.20 0.585% * 0.0788% (0.20 0.02 0.02) = 0.000% HB2 SER 37 - QG1 VAL 70 8.48 +/- 0.65 0.077% * 0.1938% (0.49 0.02 0.02) = 0.000% HA LYS+ 33 - QG1 VAL 70 11.48 +/- 0.40 0.012% * 0.3455% (0.87 0.02 0.02) = 0.000% HA GLN 116 - QG1 VAL 70 12.82 +/- 0.55 0.008% * 0.3982% (1.00 0.02 0.02) = 0.000% HA GLU- 29 - QG1 VAL 70 15.17 +/- 0.46 0.002% * 0.2892% (0.73 0.02 0.02) = 0.000% T HB2 SER 82 - QG1 VAL 70 21.60 +/- 0.56 0.000% * 0.2416% (0.61 0.02 0.02) = 0.000% T HA SER 48 - QG1 VAL 70 21.28 +/- 0.51 0.000% * 0.0993% (0.25 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.02 A, kept. Peak 786 (2.20, 0.86, 24.07 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 5.39, residual support = 83.6: * O T HB VAL 70 - QG1 VAL 70 2.13 +/- 0.01 99.929% * 98.7340% (1.00 5.39 83.58) = 100.000% kept T QG GLN 17 - QG1 VAL 70 9.39 +/- 0.94 0.019% * 0.3629% (0.99 0.02 0.02) = 0.000% HG2 GLU- 100 - QG1 VAL 70 9.04 +/- 0.93 0.021% * 0.1130% (0.31 0.02 0.02) = 0.000% HB2 MET 96 - QG1 VAL 70 10.66 +/- 0.32 0.006% * 0.2798% (0.76 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG1 VAL 70 8.70 +/- 0.66 0.024% * 0.0725% (0.20 0.02 0.02) = 0.000% HB2 GLU- 25 - QG1 VAL 70 19.37 +/- 0.58 0.000% * 0.3464% (0.95 0.02 0.02) = 0.000% HB3 ASP- 76 - QG1 VAL 70 18.79 +/- 0.65 0.000% * 0.0913% (0.25 0.02 0.02) = 0.000% Distance limit 3.00 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 = 4.93, residual support = 83.6: * O T QG2 VAL 70 - QG1 VAL 70 2.05 +/- 0.06 100.000% *100.0000% (0.80 4.93 83.58) = 100.000% kept Distance limit 2.60 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 = 83.6: * O T HA VAL 70 - QG2 VAL 70 2.47 +/- 0.11 99.381% * 97.6462% (0.54 4.00 83.58) = 99.999% kept HA VAL 18 - QG2 VAL 70 6.96 +/- 0.44 0.223% * 0.3354% (0.37 0.02 0.02) = 0.001% HA1 GLY 16 - QG2 VAL 70 7.22 +/- 1.04 0.295% * 0.0966% (0.11 0.02 0.02) = 0.000% HB2 SER 37 - QG2 VAL 70 8.39 +/- 0.42 0.072% * 0.2376% (0.26 0.02 0.02) = 0.000% HA LYS+ 33 - QG2 VAL 70 10.48 +/- 0.29 0.018% * 0.4235% (0.47 0.02 0.02) = 0.000% HA GLN 116 - QG2 VAL 70 12.64 +/- 0.42 0.006% * 0.4882% (0.54 0.02 0.02) = 0.000% HA GLU- 29 - QG2 VAL 70 13.33 +/- 0.35 0.004% * 0.3545% (0.39 0.02 0.02) = 0.000% T HB2 SER 82 - QG2 VAL 70 19.17 +/- 0.61 0.000% * 0.2961% (0.33 0.02 0.02) = 0.000% T HA SER 48 - QG2 VAL 70 19.10 +/- 0.26 0.000% * 0.1217% (0.13 0.02 0.02) = 0.000% Distance limit 3.17 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 = 83.6: * O T HB VAL 70 - QG2 VAL 70 2.12 +/- 0.01 99.914% * 98.4222% (0.54 4.31 83.58) = 100.000% kept T QG GLN 17 - QG2 VAL 70 8.63 +/- 0.66 0.025% * 0.4523% (0.53 0.02 0.02) = 0.000% HB2 MET 96 - QG2 VAL 70 8.49 +/- 0.31 0.025% * 0.3488% (0.41 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 VAL 70 8.92 +/- 0.53 0.019% * 0.1409% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG2 VAL 70 9.10 +/- 0.22 0.016% * 0.0903% (0.11 0.02 0.02) = 0.000% HB2 GLU- 25 - QG2 VAL 70 17.15 +/- 0.42 0.000% * 0.4317% (0.51 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 VAL 70 16.40 +/- 0.51 0.000% * 0.1138% (0.13 0.02 0.02) = 0.000% Distance limit 3.04 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 = 4.93, residual support = 83.6: * O T QG1 VAL 70 - QG2 VAL 70 2.05 +/- 0.06 98.816% * 98.4021% (0.54 4.93 83.58) = 99.996% kept QD1 LEU 71 - QG2 VAL 70 5.20 +/- 0.33 0.411% * 0.3688% (0.50 0.02 33.22) = 0.002% HB3 LEU 63 - QG2 VAL 70 4.96 +/- 0.53 0.624% * 0.2262% (0.30 0.02 0.02) = 0.001% QG1 VAL 18 - QG2 VAL 70 7.18 +/- 0.65 0.065% * 0.3916% (0.53 0.02 0.02) = 0.000% HB3 LEU 104 - QG2 VAL 70 7.18 +/- 0.34 0.056% * 0.2423% (0.33 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 70 8.17 +/- 0.62 0.029% * 0.3688% (0.50 0.02 0.02) = 0.000% Distance limit 2.75 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 = 135.1: * O T HB2 LEU 71 - HA LEU 71 2.94 +/- 0.05 99.193% * 98.3317% (1.00 5.31 135.06) = 99.999% kept HB VAL 41 - HA LEU 71 7.64 +/- 0.96 0.499% * 0.1264% (0.34 0.02 2.75) = 0.001% HB3 GLN 17 - HA LEU 71 8.77 +/- 0.90 0.181% * 0.2398% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 71 10.41 +/- 0.59 0.055% * 0.3699% (1.00 0.02 0.02) = 0.000% QB LYS+ 66 - HA LEU 71 10.34 +/- 0.55 0.058% * 0.1950% (0.53 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 71 14.59 +/- 1.06 0.007% * 0.3578% (0.97 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 71 14.83 +/- 0.46 0.006% * 0.0825% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 71 19.73 +/- 0.51 0.001% * 0.2968% (0.80 0.02 0.02) = 0.000% Distance limit 5.21 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 = 135.1: * O T HB3 LEU 71 - HA LEU 71 2.71 +/- 0.08 99.993% * 98.5254% (1.00 4.31 135.06) = 100.000% kept QG2 THR 94 - HA LEU 71 14.13 +/- 0.24 0.005% * 0.3317% (0.73 0.02 0.02) = 0.000% HG12 ILE 89 - HA LEU 71 18.09 +/- 0.25 0.001% * 0.1715% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA LEU 71 22.70 +/- 1.22 0.000% * 0.4528% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 112 - HA LEU 71 22.56 +/- 0.50 0.000% * 0.3138% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LEU 71 23.56 +/- 0.48 0.000% * 0.2048% (0.45 0.02 0.02) = 0.000% Distance limit 3.63 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 = 0.994, support = 4.02, residual support = 126.5: * T QD1 LEU 71 - HA LEU 71 3.38 +/- 0.54 90.645% * 46.8367% (1.00 3.95 135.06) = 91.636% kept QG1 VAL 70 - HA LEU 71 5.48 +/- 0.37 7.382% * 52.4492% (0.92 4.79 33.22) = 8.357% kept QG1 VAL 18 - HA LEU 71 7.22 +/- 0.68 1.495% * 0.1980% (0.84 0.02 0.02) = 0.006% HB3 LEU 63 - HA LEU 71 9.04 +/- 0.95 0.408% * 0.0809% (0.34 0.02 0.02) = 0.001% QD1 LEU 123 - HA LEU 71 13.10 +/- 0.79 0.036% * 0.2371% (1.00 0.02 0.02) = 0.000% HB3 LEU 104 - HA LEU 71 13.17 +/- 0.38 0.034% * 0.1980% (0.84 0.02 0.02) = 0.000% Distance limit 4.01 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 = 135.1: * T QD2 LEU 71 - HA LEU 71 2.01 +/- 0.20 98.995% * 98.4406% (1.00 5.00 135.06) = 99.998% kept QD1 LEU 67 - HA LEU 71 6.31 +/- 1.49 0.948% * 0.1765% (0.45 0.02 0.02) = 0.002% QD2 LEU 40 - HA LEU 71 7.31 +/- 0.44 0.051% * 0.1619% (0.41 0.02 0.02) = 0.000% QG2 ILE 119 - HA LEU 71 12.84 +/- 0.79 0.002% * 0.3416% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA LEU 71 12.75 +/- 0.63 0.002% * 0.2705% (0.69 0.02 0.02) = 0.000% QD1 ILE 103 - HA LEU 71 13.63 +/- 0.84 0.001% * 0.3860% (0.98 0.02 0.02) = 0.000% QG2 ILE 103 - HA LEU 71 13.53 +/- 0.34 0.001% * 0.2229% (0.57 0.02 0.02) = 0.000% Distance limit 5.26 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 = 135.1: * O T HA LEU 71 - HB2 LEU 71 2.94 +/- 0.05 99.717% * 99.7751% (1.00 5.31 135.06) = 100.000% kept HA VAL 43 - HB2 LEU 71 8.09 +/- 0.55 0.254% * 0.0837% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HB2 LEU 71 11.60 +/- 0.58 0.028% * 0.1412% (0.38 0.02 0.02) = 0.000% Distance limit 4.09 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 = 135.1: * O T HB3 LEU 71 - HB2 LEU 71 1.75 +/- 0.00 99.999% * 98.7189% (1.00 4.97 135.06) = 100.000% kept QG2 THR 94 - HB2 LEU 71 13.48 +/- 0.34 0.000% * 0.2882% (0.73 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LEU 71 16.73 +/- 0.52 0.000% * 0.1490% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB2 LEU 71 23.78 +/- 1.23 0.000% * 0.3934% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB2 LEU 71 23.44 +/- 0.46 0.000% * 0.2726% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LEU 71 23.65 +/- 0.50 0.000% * 0.1779% (0.45 0.02 0.02) = 0.000% Distance limit 2.76 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 = 135.1: * O T QD1 LEU 71 - HB2 LEU 71 2.32 +/- 0.14 99.578% * 98.4116% (1.00 4.88 135.06) = 99.998% kept QG1 VAL 70 - HB2 LEU 71 6.10 +/- 0.27 0.335% * 0.3726% (0.92 0.02 33.22) = 0.001% QG1 VAL 18 - HB2 LEU 71 8.31 +/- 0.75 0.064% * 0.3372% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 71 10.39 +/- 0.81 0.014% * 0.1377% (0.34 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 71 12.01 +/- 0.58 0.005% * 0.3372% (0.84 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 71 14.17 +/- 0.76 0.002% * 0.4037% (1.00 0.02 0.02) = 0.000% Distance limit 3.18 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 = 135.1: * O T QD2 LEU 71 - HB2 LEU 71 3.20 +/- 0.03 97.051% * 98.5648% (1.00 5.44 135.06) = 99.995% kept QD2 LEU 40 - HB2 LEU 71 6.31 +/- 0.62 2.038% * 0.1490% (0.41 0.02 0.02) = 0.003% QD1 LEU 67 - HB2 LEU 71 7.63 +/- 0.95 0.807% * 0.1625% (0.45 0.02 0.02) = 0.001% QD1 ILE 103 - HB2 LEU 71 11.98 +/- 0.70 0.039% * 0.3552% (0.98 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 71 12.14 +/- 0.36 0.033% * 0.2052% (0.57 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LEU 71 13.95 +/- 0.65 0.015% * 0.3144% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 71 13.49 +/- 0.68 0.018% * 0.2489% (0.69 0.02 0.02) = 0.000% Distance limit 3.52 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 = 135.1: * O T HA LEU 71 - HB3 LEU 71 2.71 +/- 0.08 99.874% * 99.7235% (1.00 4.31 135.06) = 100.000% kept HA VAL 43 - HB3 LEU 71 8.87 +/- 0.83 0.110% * 0.1029% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HB3 LEU 71 12.02 +/- 0.94 0.015% * 0.1735% (0.38 0.02 0.02) = 0.000% Distance limit 4.06 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 = 135.1: * O T HB2 LEU 71 - HB3 LEU 71 1.75 +/- 0.00 99.862% * 98.2229% (1.00 4.97 135.06) = 100.000% kept HB VAL 41 - HB3 LEU 71 6.01 +/- 1.03 0.133% * 0.1347% (0.34 0.02 2.75) = 0.000% HB3 GLN 17 - HB3 LEU 71 11.12 +/- 1.08 0.002% * 0.2555% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 LEU 71 12.55 +/- 0.54 0.001% * 0.3940% (1.00 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 LEU 71 13.06 +/- 1.26 0.001% * 0.3811% (0.97 0.02 0.02) = 0.000% QB LYS+ 66 - HB3 LEU 71 12.04 +/- 0.45 0.001% * 0.2078% (0.53 0.02 0.02) = 0.000% T HG12 ILE 103 - HB3 LEU 71 13.50 +/- 0.54 0.000% * 0.0879% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 LEU 71 20.75 +/- 1.00 0.000% * 0.3162% (0.80 0.02 0.02) = 0.000% Distance limit 2.84 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 = 135.1: * O T QD1 LEU 71 - HB3 LEU 71 2.65 +/- 0.41 98.449% * 97.8825% (1.00 3.64 135.06) = 99.992% kept QG1 VAL 70 - HB3 LEU 71 5.95 +/- 0.44 1.312% * 0.4968% (0.92 0.02 33.22) = 0.007% QG1 VAL 18 - HB3 LEU 71 8.60 +/- 1.15 0.184% * 0.4495% (0.84 0.02 0.02) = 0.001% HB3 LEU 63 - HB3 LEU 71 10.61 +/- 0.80 0.036% * 0.1836% (0.34 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 71 12.46 +/- 0.62 0.014% * 0.4495% (0.84 0.02 0.02) = 0.000% QD1 LEU 123 - HB3 LEU 71 14.18 +/- 0.79 0.007% * 0.5382% (1.00 0.02 0.02) = 0.000% Distance limit 3.42 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 = 135.1: * O T QD2 LEU 71 - HB3 LEU 71 2.42 +/- 0.12 99.449% * 98.2477% (1.00 4.44 135.06) = 99.999% kept QD2 LEU 40 - HB3 LEU 71 6.69 +/- 0.72 0.320% * 0.1819% (0.41 0.02 0.02) = 0.001% QD1 LEU 67 - HB3 LEU 71 7.59 +/- 1.17 0.213% * 0.1984% (0.45 0.02 0.02) = 0.000% QD1 ILE 103 - HB3 LEU 71 12.64 +/- 0.90 0.007% * 0.4337% (0.98 0.02 0.02) = 0.000% QG2 ILE 103 - HB3 LEU 71 12.74 +/- 0.50 0.005% * 0.2505% (0.57 0.02 0.02) = 0.000% QG2 ILE 119 - HB3 LEU 71 14.08 +/- 0.62 0.003% * 0.3838% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LEU 71 13.99 +/- 1.04 0.003% * 0.3039% (0.69 0.02 0.02) = 0.000% Distance limit 3.38 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 = 3.95, residual support = 135.1: * T HA LEU 71 - QD1 LEU 71 3.38 +/- 0.54 99.041% * 99.6982% (1.00 3.95 135.06) = 99.999% kept HA VAL 43 - QD1 LEU 71 7.85 +/- 1.06 0.705% * 0.1124% (0.22 0.02 0.02) = 0.001% HA ALA 20 - QD1 LEU 71 9.33 +/- 1.19 0.254% * 0.1894% (0.38 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 = 135.1: * O T HB2 LEU 71 - QD1 LEU 71 2.32 +/- 0.14 99.325% * 98.1874% (1.00 4.88 135.06) = 99.999% kept HB VAL 41 - QD1 LEU 71 5.87 +/- 0.86 0.601% * 0.1374% (0.34 0.02 2.75) = 0.001% HB3 GLN 17 - QD1 LEU 71 9.19 +/- 1.34 0.044% * 0.2605% (0.65 0.02 0.02) = 0.000% QB LYS+ 65 - QD1 LEU 71 11.31 +/- 0.83 0.009% * 0.4019% (1.00 0.02 0.02) = 0.000% QB LYS+ 102 - QD1 LEU 71 11.85 +/- 1.21 0.007% * 0.3887% (0.97 0.02 0.02) = 0.000% QB LYS+ 66 - QD1 LEU 71 11.38 +/- 0.58 0.008% * 0.2119% (0.53 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 71 12.15 +/- 0.40 0.005% * 0.0897% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - QD1 LEU 71 18.00 +/- 1.11 0.001% * 0.3225% (0.80 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 810 (1.20, 0.86, 26.50 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.64, residual support = 135.1: * O T HB3 LEU 71 - QD1 LEU 71 2.65 +/- 0.41 99.975% * 98.2563% (1.00 3.64 135.06) = 100.000% kept QG2 THR 94 - QD1 LEU 71 12.47 +/- 0.70 0.017% * 0.3923% (0.73 0.02 0.02) = 0.000% HG12 ILE 89 - QD1 LEU 71 15.06 +/- 0.91 0.006% * 0.2027% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 LEU 71 21.37 +/- 1.49 0.001% * 0.5354% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD1 LEU 71 21.21 +/- 0.94 0.001% * 0.3711% (0.69 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 LEU 71 21.36 +/- 0.94 0.001% * 0.2422% (0.45 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.02 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 = 135.1: * O T QD2 LEU 71 - QD1 LEU 71 2.06 +/- 0.05 99.779% * 98.0948% (1.00 4.08 135.06) = 100.000% kept QD1 LEU 67 - QD1 LEU 71 7.62 +/- 1.40 0.133% * 0.2157% (0.45 0.02 0.02) = 0.000% QD2 LEU 40 - QD1 LEU 71 6.96 +/- 0.49 0.074% * 0.1978% (0.41 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 LEU 71 11.27 +/- 0.67 0.004% * 0.4716% (0.98 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 LEU 71 11.49 +/- 1.26 0.004% * 0.3305% (0.69 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 LEU 71 11.62 +/- 0.43 0.003% * 0.2724% (0.57 0.02 0.02) = 0.000% QG2 ILE 119 - QD1 LEU 71 13.09 +/- 0.83 0.002% * 0.4173% (0.87 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 = 135.1: * T HA LEU 71 - QD2 LEU 71 2.01 +/- 0.20 99.962% * 99.7614% (1.00 5.00 135.06) = 100.000% kept HA ALA 20 - QD2 LEU 71 9.19 +/- 0.54 0.015% * 0.1498% (0.38 0.02 0.02) = 0.000% HA VAL 43 - QD2 LEU 71 8.41 +/- 0.52 0.023% * 0.0888% (0.22 0.02 0.02) = 0.000% Distance limit 3.19 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 = 135.1: * O T HB2 LEU 71 - QD2 LEU 71 3.20 +/- 0.03 97.802% * 98.3722% (1.00 5.44 135.06) = 99.996% kept HB3 GLN 17 - QD2 LEU 71 7.40 +/- 1.02 0.941% * 0.2340% (0.65 0.02 0.02) = 0.002% HB VAL 41 - QD2 LEU 71 7.27 +/- 0.88 0.977% * 0.1234% (0.34 0.02 2.75) = 0.001% QB LYS+ 65 - QD2 LEU 71 9.82 +/- 0.68 0.129% * 0.3609% (1.00 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 71 10.14 +/- 0.59 0.106% * 0.1903% (0.53 0.02 0.02) = 0.000% QB LYS+ 102 - QD2 LEU 71 13.03 +/- 1.05 0.024% * 0.3491% (0.97 0.02 0.02) = 0.000% T HG12 ILE 103 - QD2 LEU 71 13.51 +/- 0.40 0.018% * 0.0805% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 71 17.95 +/- 0.70 0.003% * 0.2896% (0.80 0.02 0.02) = 0.000% Distance limit 3.52 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 = 135.1: * O T HB3 LEU 71 - QD2 LEU 71 2.42 +/- 0.12 99.993% * 98.5671% (1.00 4.44 135.06) = 100.000% kept QG2 THR 94 - QD2 LEU 71 13.02 +/- 0.46 0.005% * 0.3224% (0.73 0.02 0.02) = 0.000% HG12 ILE 89 - QD2 LEU 71 16.15 +/- 0.57 0.001% * 0.1666% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD2 LEU 71 20.77 +/- 0.88 0.000% * 0.4400% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 112 - QD2 LEU 71 20.73 +/- 0.49 0.000% * 0.3049% (0.69 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD2 LEU 71 21.44 +/- 0.56 0.000% * 0.1990% (0.45 0.02 0.02) = 0.000% Distance limit 2.66 A violated in 0 structures by 0.00 A, kept. Peak 816 (0.86, 0.96, 23.45 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.08, residual support = 135.1: * O T QD1 LEU 71 - QD2 LEU 71 2.06 +/- 0.05 99.662% * 98.1068% (1.00 4.08 135.06) = 99.999% kept QG1 VAL 70 - QD2 LEU 71 5.90 +/- 0.41 0.210% * 0.4442% (0.92 0.02 33.22) = 0.001% QG1 VAL 18 - QD2 LEU 71 6.61 +/- 0.67 0.112% * 0.4019% (0.84 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 71 9.50 +/- 0.80 0.012% * 0.1641% (0.34 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 71 12.51 +/- 0.68 0.002% * 0.4812% (1.00 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 71 12.60 +/- 0.41 0.002% * 0.4019% (0.84 0.02 0.02) = 0.000% Distance limit 2.44 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 = 3.73, residual support = 81.8: * O T HB2 PHE 72 - HA PHE 72 2.94 +/- 0.18 98.087% * 99.2983% (0.64 3.73 81.83) = 99.991% kept HA ALA 64 - HA PHE 72 5.79 +/- 0.28 1.881% * 0.4626% (0.55 0.02 40.46) = 0.009% HB3 ASN 69 - HA PHE 72 11.39 +/- 0.46 0.032% * 0.2391% (0.29 0.02 0.02) = 0.000% Distance limit 4.14 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 = 4.6, residual support = 81.8: * O T HB3 PHE 72 - HA PHE 72 2.75 +/- 0.22 99.171% * 97.5240% (0.66 4.60 81.83) = 99.996% kept HB2 ASP- 44 - HA PHE 72 6.45 +/- 0.32 0.657% * 0.4625% (0.72 0.02 0.02) = 0.003% QG GLU- 15 - HA PHE 72 8.94 +/- 1.10 0.115% * 0.4846% (0.76 0.02 0.02) = 0.001% QG GLU- 14 - HA PHE 72 11.44 +/- 1.40 0.033% * 0.4513% (0.71 0.02 0.02) = 0.000% HG12 ILE 119 - HA PHE 72 13.38 +/- 0.70 0.008% * 0.2192% (0.34 0.02 0.02) = 0.000% QG GLN 90 - HA PHE 72 16.09 +/- 1.12 0.003% * 0.3915% (0.61 0.02 0.02) = 0.000% HB2 GLU- 29 - HA PHE 72 12.73 +/- 0.52 0.012% * 0.0754% (0.12 0.02 0.02) = 0.000% QB MET 11 - HA PHE 72 19.13 +/- 1.21 0.001% * 0.3915% (0.61 0.02 0.02) = 0.000% Distance limit 3.37 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 = 3.73, residual support = 81.8: * O T HA PHE 72 - HB2 PHE 72 2.94 +/- 0.18 100.000% *100.0000% (0.64 3.73 81.83) = 100.000% kept Distance limit 3.94 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 = 3.58, residual support = 81.8: * O T HB3 PHE 72 - HB2 PHE 72 1.75 +/- 0.00 99.923% * 96.8395% (0.72 3.58 81.83) = 100.000% kept HB2 ASP- 44 - HB2 PHE 72 6.62 +/- 0.81 0.050% * 0.5904% (0.79 0.02 0.02) = 0.000% QG GLU- 15 - HB2 PHE 72 7.98 +/- 1.21 0.022% * 0.6186% (0.83 0.02 0.02) = 0.000% QG GLU- 14 - HB2 PHE 72 10.09 +/- 1.22 0.004% * 0.5761% (0.77 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 PHE 72 13.21 +/- 0.76 0.001% * 0.2798% (0.37 0.02 0.02) = 0.000% QG GLN 90 - HB2 PHE 72 17.39 +/- 1.29 0.000% * 0.4997% (0.67 0.02 0.02) = 0.000% QB MET 11 - HB2 PHE 72 17.98 +/- 1.14 0.000% * 0.4997% (0.67 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 PHE 72 13.97 +/- 0.62 0.000% * 0.0963% (0.13 0.02 0.02) = 0.000% Distance limit 2.70 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 = 4.6, residual support = 81.8: * O T HA PHE 72 - HB3 PHE 72 2.75 +/- 0.22 100.000% *100.0000% (0.66 4.60 81.83) = 100.000% kept Distance limit 3.64 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 = 3.58, residual support = 81.8: * O T HB2 PHE 72 - HB3 PHE 72 1.75 +/- 0.00 99.461% * 99.2682% (0.72 3.58 81.83) = 99.997% kept HA ALA 64 - HB3 PHE 72 4.36 +/- 0.40 0.538% * 0.4824% (0.63 0.02 40.46) = 0.003% HB3 ASN 69 - HB3 PHE 72 11.68 +/- 0.66 0.001% * 0.2493% (0.33 0.02 0.02) = 0.000% Distance limit 2.81 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 = 164.7: * O T HB2 LEU 73 - HA LEU 73 2.94 +/- 0.06 99.953% * 97.6842% (1.00 5.00 164.70) = 100.000% kept QD LYS+ 99 - HA LEU 73 13.84 +/- 0.57 0.010% * 0.3607% (0.92 0.02 0.02) = 0.000% QD LYS+ 106 - HA LEU 73 15.11 +/- 1.22 0.006% * 0.3696% (0.95 0.02 0.02) = 0.000% QG1 ILE 56 - HA LEU 73 13.10 +/- 0.28 0.013% * 0.1206% (0.31 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 73 15.19 +/- 0.57 0.005% * 0.2370% (0.61 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 73 17.27 +/- 0.50 0.003% * 0.3771% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA LEU 73 14.72 +/- 0.97 0.007% * 0.0870% (0.22 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 73 17.99 +/- 0.58 0.002% * 0.1606% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - HA LEU 73 20.76 +/- 0.75 0.001% * 0.2528% (0.65 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 73 22.46 +/- 1.08 0.001% * 0.3504% (0.90 0.02 0.02) = 0.000% Distance limit 3.57 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 = 164.7: * O T HB3 LEU 73 - HA LEU 73 2.26 +/- 0.05 98.460% * 96.7713% (1.00 5.00 164.70) = 99.998% kept HB3 LYS+ 74 - HA LEU 73 4.66 +/- 0.21 1.363% * 0.0678% (0.18 0.02 39.05) = 0.001% HB VAL 42 - HA LEU 73 6.88 +/- 0.47 0.137% * 0.3837% (0.99 0.02 2.82) = 0.001% HG3 LYS+ 33 - HA LEU 73 11.13 +/- 0.58 0.007% * 0.3736% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 73 12.08 +/- 1.38 0.005% * 0.3837% (0.99 0.02 0.02) = 0.000% QB LEU 98 - HA LEU 73 10.74 +/- 0.26 0.009% * 0.1453% (0.38 0.02 0.02) = 0.000% QB ALA 84 - HA LEU 73 11.38 +/- 0.44 0.006% * 0.1320% (0.34 0.02 0.02) = 0.000% HG LEU 98 - HA LEU 73 11.52 +/- 0.52 0.006% * 0.0965% (0.25 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 73 14.16 +/- 1.52 0.002% * 0.2504% (0.65 0.02 0.02) = 0.000% HB3 PRO 93 - HA LEU 73 13.26 +/- 0.59 0.003% * 0.1453% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LEU 73 15.97 +/- 1.06 0.001% * 0.3573% (0.92 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LEU 73 19.69 +/- 1.05 0.000% * 0.3862% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LEU 73 21.59 +/- 0.37 0.000% * 0.3794% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA LEU 73 18.90 +/- 0.77 0.000% * 0.0597% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HA LEU 73 19.59 +/- 0.98 0.000% * 0.0678% (0.18 0.02 0.02) = 0.000% Distance limit 3.22 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 = 164.7: * T QD1 LEU 73 - HA LEU 73 3.90 +/- 0.10 98.216% * 98.4471% (1.00 5.00 164.70) = 99.995% kept T QD1 LEU 63 - HA LEU 73 9.31 +/- 0.54 0.578% * 0.3938% (1.00 0.02 0.02) = 0.002% QD2 LEU 80 - HA LEU 73 9.21 +/- 0.45 0.602% * 0.3153% (0.80 0.02 0.02) = 0.002% QD2 LEU 63 - HA LEU 73 10.65 +/- 0.61 0.258% * 0.2229% (0.57 0.02 0.02) = 0.001% T QD1 LEU 104 - HA LEU 73 12.99 +/- 0.28 0.074% * 0.2229% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 73 13.96 +/- 0.57 0.049% * 0.3289% (0.84 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 73 10.85 +/- 0.61 0.224% * 0.0690% (0.18 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.03 A, kept. Peak 831 (0.78, 5.57, 52.40 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.9, residual support = 164.7: * T QD2 LEU 73 - HA LEU 73 2.48 +/- 0.60 98.864% * 99.0163% (1.00 5.90 164.70) = 99.999% kept QG1 VAL 43 - HA LEU 73 5.97 +/- 0.70 0.962% * 0.0934% (0.28 0.02 8.22) = 0.001% QG1 VAL 41 - HA LEU 73 8.66 +/- 0.28 0.117% * 0.1506% (0.45 0.02 0.02) = 0.000% HG LEU 31 - HA LEU 73 9.81 +/- 0.60 0.049% * 0.3241% (0.97 0.02 1.23) = 0.000% QD1 ILE 56 - HA LEU 73 13.97 +/- 0.23 0.007% * 0.3012% (0.90 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LEU 73 19.04 +/- 0.88 0.001% * 0.1145% (0.34 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 6 structures by 0.13 A, kept. Peak 832 (5.57, 1.70, 46.21 ppm): 1 chemical-shift based assignment, quality = 1.0, support = 5.0, residual support = 164.7: * O T HA LEU 73 - HB2 LEU 73 2.94 +/- 0.06 100.000% *100.0000% (1.00 5.00 164.70) = 100.000% kept Distance limit 4.19 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 = 164.7: * O T HB3 LEU 73 - HB2 LEU 73 1.75 +/- 0.00 99.869% * 96.7713% (1.00 5.00 164.70) = 100.000% kept HB VAL 42 - HB2 LEU 73 6.93 +/- 0.46 0.028% * 0.3837% (0.99 0.02 2.82) = 0.000% HB3 LYS+ 74 - HB2 LEU 73 5.75 +/- 0.28 0.084% * 0.0678% (0.18 0.02 39.05) = 0.000% QB LEU 98 - HB2 LEU 73 8.91 +/- 0.36 0.006% * 0.1453% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HB2 LEU 73 10.86 +/- 0.61 0.002% * 0.3736% (0.97 0.02 0.02) = 0.000% QB ALA 84 - HB2 LEU 73 9.49 +/- 0.43 0.004% * 0.1320% (0.34 0.02 0.02) = 0.000% HG LEU 98 - HB2 LEU 73 9.33 +/- 0.60 0.005% * 0.0965% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB2 LEU 73 14.15 +/- 1.24 0.000% * 0.3573% (0.92 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB2 LEU 73 14.53 +/- 1.21 0.000% * 0.3837% (0.99 0.02 0.02) = 0.000% T HB3 PRO 93 - HB2 LEU 73 12.95 +/- 0.53 0.001% * 0.1453% (0.38 0.02 0.02) = 0.000% QB ALA 12 - HB2 LEU 73 15.78 +/- 1.71 0.000% * 0.2504% (0.65 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB2 LEU 73 17.71 +/- 1.12 0.000% * 0.3862% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - HB2 LEU 73 21.71 +/- 0.35 0.000% * 0.3794% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 121 - HB2 LEU 73 18.38 +/- 0.80 0.000% * 0.0597% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HB2 LEU 73 20.19 +/- 1.01 0.000% * 0.0678% (0.18 0.02 0.02) = 0.000% Distance limit 2.80 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 = 164.7: * O T QD1 LEU 73 - HB2 LEU 73 2.39 +/- 0.10 99.789% * 98.4471% (1.00 5.00 164.70) = 99.999% kept QD2 LEU 80 - HB2 LEU 73 7.52 +/- 0.41 0.113% * 0.3153% (0.80 0.02 0.02) = 0.000% T QD1 LEU 63 - HB2 LEU 73 9.69 +/- 0.61 0.026% * 0.3938% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 73 8.62 +/- 0.57 0.052% * 0.0690% (0.18 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 73 11.25 +/- 0.74 0.011% * 0.2230% (0.57 0.02 0.02) = 0.000% T QD1 LEU 104 - HB2 LEU 73 12.25 +/- 0.36 0.006% * 0.2230% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 73 14.31 +/- 0.59 0.002% * 0.3289% (0.84 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.982, support = 5.79, residual support = 160.7: * O T QD2 LEU 73 - HB2 LEU 73 2.96 +/- 0.36 72.512% * 92.6200% (1.00 5.90 164.70) = 97.455% kept QG1 VAL 43 - HB2 LEU 73 3.91 +/- 0.93 26.765% * 6.5471% (0.28 1.50 8.22) = 2.543% kept HG LEU 31 - HB2 LEU 73 7.51 +/- 0.59 0.397% * 0.3031% (0.97 0.02 1.23) = 0.002% QG1 VAL 41 - HB2 LEU 73 7.48 +/- 0.35 0.318% * 0.1408% (0.45 0.02 0.02) = 0.001% T QD1 ILE 56 - HB2 LEU 73 14.19 +/- 0.24 0.006% * 0.2817% (0.90 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB2 LEU 73 18.53 +/- 0.96 0.001% * 0.1071% (0.34 0.02 0.02) = 0.000% Distance limit 3.30 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 = 164.7: * O T HA LEU 73 - HB3 LEU 73 2.26 +/- 0.05 100.000% *100.0000% (1.00 5.00 164.70) = 100.000% kept Distance limit 3.82 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 = 164.7: * O T HB2 LEU 73 - HB3 LEU 73 1.75 +/- 0.00 99.998% * 97.6842% (1.00 5.00 164.70) = 100.000% kept QD LYS+ 99 - HB3 LEU 73 13.90 +/- 0.56 0.000% * 0.3607% (0.92 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 73 14.75 +/- 1.44 0.000% * 0.3696% (0.95 0.02 0.02) = 0.000% QG1 ILE 56 - HB3 LEU 73 14.22 +/- 0.28 0.000% * 0.1206% (0.31 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 73 16.04 +/- 0.55 0.000% * 0.2370% (0.61 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 73 17.63 +/- 0.57 0.000% * 0.3771% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 LEU 73 14.51 +/- 0.93 0.000% * 0.0870% (0.22 0.02 0.02) = 0.000% T QD LYS+ 102 - HB3 LEU 73 17.18 +/- 0.60 0.000% * 0.1606% (0.41 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 73 23.22 +/- 1.08 0.000% * 0.3504% (0.90 0.02 0.02) = 0.000% HB2 LEU 123 - HB3 LEU 73 22.21 +/- 0.75 0.000% * 0.2528% (0.65 0.02 0.02) = 0.000% Distance limit 2.85 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 = 4.95, residual support = 164.7: * O T QD1 LEU 73 - HB3 LEU 73 2.28 +/- 0.11 99.883% * 98.4327% (1.00 4.95 164.70) = 100.000% kept T QD2 LEU 80 - HB3 LEU 73 7.71 +/- 0.47 0.070% * 0.3182% (0.80 0.02 0.02) = 0.000% T QD1 LEU 63 - HB3 LEU 73 10.52 +/- 0.56 0.011% * 0.3974% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 73 9.16 +/- 0.71 0.026% * 0.0696% (0.18 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 LEU 73 11.92 +/- 0.68 0.005% * 0.2250% (0.57 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 73 13.09 +/- 0.33 0.003% * 0.2250% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 73 15.20 +/- 0.57 0.001% * 0.3320% (0.84 0.02 0.02) = 0.000% Distance limit 3.27 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 = 5.9, residual support = 164.7: * O T QD2 LEU 73 - HB3 LEU 73 2.72 +/- 0.32 96.275% * 99.0163% (1.00 5.90 164.70) = 99.996% kept T QG1 VAL 43 - HB3 LEU 73 5.27 +/- 0.84 3.337% * 0.0934% (0.28 0.02 8.22) = 0.003% HG LEU 31 - HB3 LEU 73 7.93 +/- 0.58 0.191% * 0.3241% (0.97 0.02 1.23) = 0.001% QG1 VAL 41 - HB3 LEU 73 8.05 +/- 0.36 0.192% * 0.1506% (0.45 0.02 0.02) = 0.000% QD1 ILE 56 - HB3 LEU 73 15.09 +/- 0.23 0.004% * 0.3012% (0.90 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HB3 LEU 73 19.77 +/- 0.89 0.001% * 0.1145% (0.34 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 842 (5.57, 0.58, 26.34 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 164.7: * T HA LEU 73 - QD1 LEU 73 3.90 +/- 0.10 99.341% * 99.5046% (1.00 5.00 164.70) = 99.998% kept T HA LEU 73 - QD1 LEU 63 9.31 +/- 0.54 0.585% * 0.3980% (1.00 0.02 0.02) = 0.002% T HA LEU 73 - QD1 LEU 104 12.99 +/- 0.28 0.075% * 0.0974% (0.24 0.02 0.02) = 0.000% Distance limit 4.96 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 = 0.763, support = 4.03, residual support = 121.5: * O T HB2 LEU 73 - QD1 LEU 73 2.39 +/- 0.10 12.174% * 86.5383% (1.00 5.00 164.70) = 70.144% kept QD LYS+ 99 - QD1 LEU 104 1.86 +/- 0.36 58.761% * 6.7651% (0.23 1.73 19.89) = 26.468% kept T HB3 LYS+ 99 - QD1 LEU 104 2.08 +/- 0.15 28.948% * 1.7573% (0.05 1.86 19.89) = 3.387% kept QG1 ILE 56 - QD1 LEU 63 5.91 +/- 0.36 0.056% * 0.1068% (0.31 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 63 8.71 +/- 0.66 0.005% * 0.2239% (0.65 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 LEU 63 9.69 +/- 0.61 0.003% * 0.3462% (1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 63 9.50 +/- 0.58 0.003% * 0.3196% (0.92 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 63 9.70 +/- 0.48 0.003% * 0.3275% (0.95 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 104 7.11 +/- 0.76 0.024% * 0.0348% (0.10 0.02 0.31) = 0.000% QD LYS+ 99 - QD1 LEU 73 10.24 +/- 0.54 0.002% * 0.3196% (0.92 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 104 8.47 +/- 0.37 0.006% * 0.0802% (0.23 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 73 11.55 +/- 1.34 0.001% * 0.3275% (0.95 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 63 10.43 +/- 0.44 0.002% * 0.2100% (0.61 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 63 11.99 +/- 0.37 0.001% * 0.3341% (0.97 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 63 12.16 +/- 0.91 0.001% * 0.3105% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 63 10.52 +/- 0.78 0.002% * 0.0771% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 LEU 73 10.45 +/- 0.81 0.002% * 0.0771% (0.22 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 73 12.62 +/- 0.68 0.001% * 0.1423% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 104 11.27 +/- 0.98 0.001% * 0.0548% (0.16 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 LEU 104 12.25 +/- 0.36 0.001% * 0.0847% (0.24 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 73 12.96 +/- 0.30 0.000% * 0.1068% (0.31 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 73 15.72 +/- 0.52 0.000% * 0.3341% (0.97 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 63 13.84 +/- 0.77 0.000% * 0.1423% (0.41 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 73 14.86 +/- 0.46 0.000% * 0.2100% (0.61 0.02 0.02) = 0.000% HB2 LEU 123 - QD1 LEU 73 18.64 +/- 0.68 0.000% * 0.2239% (0.65 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 73 20.05 +/- 1.08 0.000% * 0.3105% (0.90 0.02 0.02) = 0.000% QG1 ILE 56 - QD1 LEU 104 13.68 +/- 0.43 0.000% * 0.0262% (0.08 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 104 18.02 +/- 0.77 0.000% * 0.0760% (0.22 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 104 18.34 +/- 0.48 0.000% * 0.0818% (0.24 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 104 18.37 +/- 0.39 0.000% * 0.0514% (0.15 0.02 0.02) = 0.000% Distance limit 3.10 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 = 4.95, residual support = 164.7: * O T HB3 LEU 73 - QD1 LEU 73 2.28 +/- 0.11 96.229% * 92.5390% (1.00 4.95 164.70) = 99.991% kept HB VAL 42 - QD1 LEU 63 4.83 +/- 0.56 1.464% * 0.3703% (0.99 0.02 0.02) = 0.006% HB VAL 42 - QD1 LEU 73 6.56 +/- 0.28 0.188% * 0.3703% (0.99 0.02 2.82) = 0.001% HG3 LYS+ 33 - QD1 LEU 73 6.73 +/- 0.64 0.188% * 0.3606% (0.97 0.02 0.02) = 0.001% QB LEU 98 - QD1 LEU 73 6.64 +/- 0.50 0.192% * 0.1402% (0.38 0.02 0.02) = 0.000% QB LEU 98 - QD1 LEU 104 5.54 +/- 0.15 0.491% * 0.0343% (0.09 0.02 6.98) = 0.000% HG3 LYS+ 102 - QD1 LEU 104 7.20 +/- 0.81 0.136% * 0.0913% (0.24 0.02 0.31) = 0.000% HG3 LYS+ 65 - QD1 LEU 63 8.74 +/- 0.45 0.033% * 0.3703% (0.99 0.02 1.38) = 0.000% HG LEU 98 - QD1 LEU 73 7.49 +/- 0.83 0.114% * 0.0932% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 73 6.79 +/- 0.10 0.143% * 0.0654% (0.18 0.02 39.05) = 0.000% HG3 LYS+ 106 - QD1 LEU 63 9.39 +/- 0.41 0.021% * 0.3449% (0.92 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 104 7.85 +/- 0.48 0.067% * 0.0906% (0.24 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 63 8.38 +/- 0.40 0.043% * 0.1402% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 104 8.02 +/- 0.15 0.054% * 0.0844% (0.23 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 63 10.40 +/- 0.59 0.012% * 0.3662% (0.98 0.02 0.02) = 0.000% T HB3 LEU 73 - QD1 LEU 63 10.52 +/- 0.56 0.011% * 0.3736% (1.00 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 73 8.91 +/- 0.46 0.030% * 0.1275% (0.34 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 104 6.74 +/- 1.19 0.273% * 0.0141% (0.04 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 63 8.05 +/- 0.52 0.055% * 0.0577% (0.15 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 104 7.05 +/- 0.61 0.129% * 0.0228% (0.06 0.02 6.98) = 0.000% QB LEU 98 - QD1 LEU 63 9.45 +/- 0.48 0.020% * 0.1402% (0.38 0.02 0.02) = 0.000% HG LEU 98 - QD1 LEU 63 9.66 +/- 1.01 0.022% * 0.0932% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD1 LEU 73 12.34 +/- 1.10 0.005% * 0.3449% (0.92 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 73 12.32 +/- 1.68 0.006% * 0.2417% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 73 13.36 +/- 1.06 0.003% * 0.3703% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 73 13.75 +/- 1.02 0.002% * 0.3728% (1.00 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 63 10.32 +/- 0.53 0.012% * 0.0654% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 63 10.56 +/- 0.47 0.010% * 0.0654% (0.18 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 63 12.16 +/- 0.37 0.004% * 0.1275% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 63 15.08 +/- 0.94 0.001% * 0.3606% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD1 LEU 63 15.19 +/- 0.83 0.001% * 0.3728% (1.00 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 73 13.07 +/- 0.51 0.003% * 0.1402% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 104 12.26 +/- 0.97 0.005% * 0.0883% (0.24 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 104 9.94 +/- 1.08 0.023% * 0.0160% (0.04 0.02 0.02) = 0.000% T HB3 LEU 73 - QD1 LEU 104 13.09 +/- 0.33 0.003% * 0.0915% (0.24 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 63 16.95 +/- 1.18 0.001% * 0.2417% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 104 15.73 +/- 0.62 0.001% * 0.0906% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 73 20.12 +/- 0.45 0.000% * 0.3662% (0.98 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 73 15.86 +/- 0.70 0.001% * 0.0577% (0.15 0.02 0.02) = 0.000% QB ALA 84 - QD1 LEU 104 14.47 +/- 0.23 0.002% * 0.0312% (0.08 0.02 0.02) = 0.000% QB ALA 124 - QD1 LEU 73 17.07 +/- 1.02 0.001% * 0.0654% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD1 LEU 104 18.14 +/- 0.53 0.000% * 0.0896% (0.24 0.02 0.02) = 0.000% HB3 PRO 93 - QD1 LEU 104 16.04 +/- 0.39 0.001% * 0.0343% (0.09 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 104 17.94 +/- 1.36 0.000% * 0.0592% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 104 16.08 +/- 0.29 0.001% * 0.0160% (0.04 0.02 0.02) = 0.000% Distance limit 2.70 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 = 5.9, residual support = 164.7: * O T QD2 LEU 73 - QD1 LEU 73 1.95 +/- 0.05 93.928% * 97.4161% (1.00 5.90 164.70) = 99.991% kept QG1 VAL 43 - QD1 LEU 73 3.59 +/- 0.65 4.075% * 0.0919% (0.28 0.02 8.22) = 0.004% HG LEU 31 - QD1 LEU 73 4.42 +/- 0.50 1.003% * 0.3189% (0.97 0.02 1.23) = 0.003% T QG1 VAL 41 - QD1 LEU 73 4.95 +/- 0.40 0.405% * 0.1481% (0.45 0.02 0.02) = 0.001% QD1 ILE 56 - QD1 LEU 63 6.32 +/- 0.38 0.089% * 0.2963% (0.90 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 104 5.18 +/- 0.28 0.288% * 0.0363% (0.11 0.02 0.02) = 0.000% T QD2 LEU 73 - QD1 LEU 63 7.81 +/- 0.79 0.030% * 0.3304% (1.00 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 7.21 +/- 0.48 0.041% * 0.0919% (0.28 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 63 7.97 +/- 0.63 0.023% * 0.1127% (0.34 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 104 6.90 +/- 0.99 0.066% * 0.0276% (0.08 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 8.86 +/- 0.42 0.011% * 0.1481% (0.45 0.02 0.02) = 0.000% T QD2 LEU 73 - QD1 LEU 104 9.29 +/- 0.70 0.010% * 0.0809% (0.24 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 7.76 +/- 0.35 0.025% * 0.0225% (0.07 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 63 13.78 +/- 0.88 0.001% * 0.3189% (0.97 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 73 13.63 +/- 0.28 0.001% * 0.2963% (0.90 0.02 0.02) = 0.000% HG LEU 31 - QD1 LEU 104 11.61 +/- 1.05 0.003% * 0.0780% (0.24 0.02 0.02) = 0.000% QD1 ILE 56 - QD1 LEU 104 13.66 +/- 0.43 0.001% * 0.0725% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD1 LEU 73 16.03 +/- 0.81 0.000% * 0.1127% (0.34 0.02 0.02) = 0.000% Distance limit 2.45 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 = 5.9, residual support = 164.7: * T HA LEU 73 - QD2 LEU 73 2.48 +/- 0.60 99.999% * 99.8845% (1.00 5.90 164.70) = 100.000% kept T HA LEU 73 - HG3 LYS+ 121 19.04 +/- 0.88 0.001% * 0.1155% (0.34 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.07 A, kept. Peak 848 (1.70, 0.78, 24.39 ppm): 20 chemical-shift based assignments, quality = 1.0, support = 5.9, residual support = 164.7: * O T HB2 LEU 73 - QD2 LEU 73 2.96 +/- 0.36 99.110% * 97.2657% (1.00 5.90 164.70) = 99.999% kept QD LYS+ 99 - QD2 LEU 73 9.71 +/- 0.59 0.094% * 0.3045% (0.92 0.02 0.02) = 0.000% T HB2 LEU 123 - HG3 LYS+ 121 8.23 +/- 0.82 0.311% * 0.0728% (0.22 0.02 2.30) = 0.000% QD LYS+ 99 - HG3 LYS+ 121 9.62 +/- 1.10 0.118% * 0.1038% (0.31 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 121 10.17 +/- 1.36 0.108% * 0.1064% (0.32 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 73 11.81 +/- 1.56 0.030% * 0.3120% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD2 LEU 73 10.21 +/- 0.97 0.072% * 0.0734% (0.22 0.02 0.02) = 0.000% T QG1 ILE 56 - QD2 LEU 73 11.89 +/- 0.82 0.025% * 0.1018% (0.31 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 14.17 +/- 0.96 0.009% * 0.2001% (0.61 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 13.27 +/- 1.15 0.013% * 0.1356% (0.41 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 73 15.48 +/- 1.16 0.005% * 0.3184% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 121 10.92 +/- 1.18 0.054% * 0.0250% (0.08 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 13.18 +/- 1.40 0.019% * 0.0462% (0.14 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 16.82 +/- 0.86 0.003% * 0.2134% (0.65 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 121 13.18 +/- 0.62 0.017% * 0.0347% (0.11 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG3 LYS+ 121 15.92 +/- 1.19 0.006% * 0.1009% (0.31 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 73 19.33 +/- 1.59 0.001% * 0.2958% (0.90 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 121 18.53 +/- 0.96 0.002% * 0.1125% (0.34 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 121 19.38 +/- 0.76 0.002% * 0.1086% (0.33 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 19.48 +/- 0.79 0.002% * 0.0682% (0.21 0.02 0.02) = 0.000% Distance limit 3.88 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 = 0.929, support = 5.9, residual support = 175.4: * O T HB3 LEU 73 - QD2 LEU 73 2.72 +/- 0.32 38.753% * 91.5534% (1.00 5.90 164.70) = 92.528% kept O T HD3 LYS+ 121 - HG3 LYS+ 121 2.49 +/- 0.25 58.523% * 4.8840% (0.05 5.98 308.16) = 7.454% kept HB VAL 42 - QD2 LEU 73 4.86 +/- 0.71 1.897% * 0.3078% (0.99 0.02 2.82) = 0.015% HG3 LYS+ 33 - QD2 LEU 73 7.23 +/- 0.84 0.115% * 0.2997% (0.97 0.02 0.02) = 0.001% QB LEU 98 - QD2 LEU 73 7.24 +/- 0.99 0.180% * 0.1165% (0.38 0.02 0.02) = 0.001% HB3 LYS+ 74 - QD2 LEU 73 6.17 +/- 0.19 0.253% * 0.0544% (0.18 0.02 39.05) = 0.000% HG LEU 98 - QD2 LEU 73 8.10 +/- 1.49 0.158% * 0.0774% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 73 11.06 +/- 1.08 0.009% * 0.3078% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 121 9.53 +/- 1.13 0.024% * 0.0977% (0.31 0.02 0.02) = 0.000% QB ALA 84 - QD2 LEU 73 9.97 +/- 0.82 0.019% * 0.1059% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD2 LEU 73 12.37 +/- 1.53 0.006% * 0.2866% (0.92 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 73 11.69 +/- 1.78 0.008% * 0.2009% (0.65 0.02 0.02) = 0.000% HB3 PRO 93 - QD2 LEU 73 12.33 +/- 1.06 0.005% * 0.1165% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 73 14.40 +/- 1.14 0.002% * 0.3098% (1.00 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 121 9.45 +/- 0.98 0.026% * 0.0185% (0.06 0.02 0.02) = 0.000% HB VAL 42 - HG3 LYS+ 121 12.31 +/- 0.82 0.004% * 0.1049% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 121 14.55 +/- 1.91 0.003% * 0.1056% (0.34 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 121 11.91 +/- 1.00 0.005% * 0.0397% (0.13 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 73 18.83 +/- 1.04 0.000% * 0.3044% (0.98 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 121 12.94 +/- 1.74 0.004% * 0.0264% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG3 LYS+ 121 15.55 +/- 0.54 0.001% * 0.1038% (0.33 0.02 0.02) = 0.000% T HD3 LYS+ 121 - QD2 LEU 73 14.76 +/- 1.07 0.002% * 0.0479% (0.15 0.02 0.02) = 0.000% QB ALA 124 - QD2 LEU 73 15.58 +/- 1.05 0.001% * 0.0544% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 121 18.75 +/- 0.75 0.000% * 0.1049% (0.34 0.02 0.02) = 0.000% T HB3 LEU 73 - HG3 LYS+ 121 19.77 +/- 0.89 0.000% * 0.1059% (0.34 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 121 17.00 +/- 0.83 0.001% * 0.0397% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 121 21.94 +/- 1.72 0.000% * 0.1022% (0.33 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 121 18.71 +/- 0.88 0.000% * 0.0361% (0.12 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 121 25.71 +/- 1.58 0.000% * 0.0685% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG3 LYS+ 121 21.40 +/- 0.91 0.000% * 0.0185% (0.06 0.02 0.02) = 0.000% Distance limit 2.93 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 = 5.9, residual support = 164.7: * O T QD1 LEU 73 - QD2 LEU 73 1.95 +/- 0.05 99.758% * 98.1266% (1.00 5.90 164.70) = 100.000% kept T QD1 LEU 63 - QD2 LEU 73 7.81 +/- 0.79 0.032% * 0.3328% (1.00 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 73 8.13 +/- 0.35 0.020% * 0.2665% (0.80 0.02 0.02) = 0.000% T QD1 LEU 104 - HG3 LYS+ 121 6.90 +/- 0.99 0.071% * 0.0643% (0.19 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 73 8.67 +/- 0.83 0.016% * 0.1884% (0.57 0.02 0.02) = 0.000% T QD1 LEU 63 - HG3 LYS+ 121 7.97 +/- 0.63 0.024% * 0.1135% (0.34 0.02 0.02) = 0.000% QD2 LEU 63 - HG3 LYS+ 121 7.51 +/- 0.81 0.041% * 0.0643% (0.19 0.02 0.02) = 0.000% T QD1 LEU 104 - QD2 LEU 73 9.29 +/- 0.70 0.010% * 0.1884% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HG3 LYS+ 121 9.09 +/- 0.44 0.010% * 0.0948% (0.28 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 73 8.84 +/- 0.63 0.013% * 0.0583% (0.18 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 73 12.07 +/- 0.95 0.002% * 0.2780% (0.84 0.02 0.02) = 0.000% T QD1 LEU 73 - HG3 LYS+ 121 16.03 +/- 0.81 0.000% * 0.1135% (0.34 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 LYS+ 121 21.12 +/- 1.07 0.000% * 0.0909% (0.27 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 121 20.22 +/- 0.93 0.000% * 0.0199% (0.06 0.02 0.02) = 0.000% Distance limit 2.51 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 = 174.9: * O T HB2 LYS+ 74 - HA LYS+ 74 2.55 +/- 0.08 99.860% * 98.3581% (0.64 6.31 174.89) = 100.000% kept QG2 THR 26 - HA LYS+ 74 8.09 +/- 0.54 0.105% * 0.2047% (0.42 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LYS+ 74 12.29 +/- 1.40 0.010% * 0.1744% (0.36 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 74 13.97 +/- 0.74 0.004% * 0.3489% (0.72 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 74 14.82 +/- 1.24 0.003% * 0.2673% (0.55 0.02 0.02) = 0.000% HG LEU 40 - HA LYS+ 74 12.88 +/- 1.35 0.007% * 0.0681% (0.14 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 74 14.11 +/- 0.90 0.004% * 0.0970% (0.20 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 74 13.38 +/- 0.72 0.005% * 0.0681% (0.14 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 74 17.41 +/- 0.19 0.001% * 0.2673% (0.55 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA LYS+ 74 18.78 +/- 0.67 0.001% * 0.1460% (0.30 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 854 (1.24, 4.94, 55.14 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 6.28, residual support = 174.9: * O T HG2 LYS+ 74 - HA LYS+ 74 2.61 +/- 0.25 99.750% * 98.2807% (0.80 6.28 174.89) = 100.000% kept HG13 ILE 19 - HA LYS+ 74 8.91 +/- 0.30 0.076% * 0.2889% (0.74 0.02 7.40) = 0.000% QG2 ILE 56 - HA LYS+ 74 8.22 +/- 0.29 0.114% * 0.0619% (0.16 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 74 11.10 +/- 1.04 0.022% * 0.3122% (0.80 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 74 11.35 +/- 0.25 0.017% * 0.1403% (0.36 0.02 0.02) = 0.000% QG2 THR 39 - HA LYS+ 74 12.42 +/- 0.45 0.010% * 0.1898% (0.49 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 74 12.67 +/- 0.31 0.009% * 0.1898% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 74 17.09 +/- 1.01 0.002% * 0.3122% (0.80 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HA LYS+ 74 17.48 +/- 0.74 0.001% * 0.1174% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA LYS+ 74 21.30 +/- 0.59 0.000% * 0.1067% (0.27 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 855 (0.98, 4.94, 55.14 ppm): 8 chemical-shift based assignments, quality = 0.748, support = 0.0199, residual support = 160.9: * O T HG3 LYS+ 74 - HA LYS+ 74 3.65 +/- 0.06 75.661% * 17.4302% (0.80 0.02 174.89) = 90.656% kept HB VAL 75 - HA LYS+ 74 4.50 +/- 0.42 23.719% * 5.3798% (0.25 0.02 27.05) = 8.772% kept QD2 LEU 71 - HA LYS+ 74 9.54 +/- 0.52 0.255% * 11.9729% (0.55 0.02 0.02) = 0.210% QD1 LEU 67 - HA LYS+ 74 10.62 +/- 0.79 0.143% * 16.0901% (0.74 0.02 0.02) = 0.158% QD2 LEU 40 - HA LYS+ 74 10.94 +/- 0.43 0.107% * 15.6319% (0.72 0.02 0.02) = 0.115% QG2 ILE 103 - HA LYS+ 74 13.14 +/- 0.43 0.035% * 17.0851% (0.78 0.02 0.02) = 0.041% QD1 ILE 103 - HA LYS+ 74 12.45 +/- 0.76 0.052% * 9.8682% (0.45 0.02 0.02) = 0.035% QG2 ILE 119 - HA LYS+ 74 13.55 +/- 0.41 0.029% * 6.5418% (0.30 0.02 0.02) = 0.013% Distance limit 3.07 A violated in 20 structures by 0.41 A, eliminated. Peak unassigned. Peak 856 (1.64, 4.94, 55.14 ppm): 9 chemical-shift based assignments, quality = 0.801, support = 5.91, residual support = 174.9: * T HD2 LYS+ 74 - HA LYS+ 74 2.54 +/- 0.67 99.811% * 98.3904% (0.80 5.91 174.89) = 100.000% kept QB ALA 57 - HA LYS+ 74 8.89 +/- 0.27 0.120% * 0.2887% (0.69 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 74 10.75 +/- 0.43 0.038% * 0.1620% (0.39 0.02 0.02) = 0.000% QD LYS+ 65 - HA LYS+ 74 12.58 +/- 1.08 0.015% * 0.1885% (0.45 0.02 0.02) = 0.000% QD LYS+ 33 - HA LYS+ 74 13.82 +/- 1.02 0.010% * 0.1885% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 74 17.28 +/- 0.44 0.002% * 0.2019% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LYS+ 74 19.36 +/- 1.03 0.001% * 0.2780% (0.67 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 74 21.65 +/- 1.04 0.001% * 0.1885% (0.45 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 74 19.89 +/- 0.30 0.001% * 0.1135% (0.27 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 2 structures by 0.11 A, kept. Peak 857 (2.80, 4.94, 55.14 ppm): 5 chemical-shift based assignments, quality = 0.801, support = 4.93, residual support = 174.9: * T QE LYS+ 74 - HA LYS+ 74 3.01 +/- 0.15 99.175% * 99.0166% (0.80 4.93 174.89) = 99.999% kept HB2 PHE 72 - HA LYS+ 74 7.03 +/- 0.66 0.714% * 0.1241% (0.25 0.02 0.02) = 0.001% QB CYS 50 - HA LYS+ 74 9.90 +/- 0.26 0.082% * 0.4011% (0.80 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 74 11.91 +/- 0.36 0.028% * 0.1509% (0.30 0.02 0.02) = 0.000% HB3 ASN 69 - HA LYS+ 74 17.97 +/- 0.40 0.002% * 0.3072% (0.61 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 5 structures by 0.18 A, kept. Peak 858 (4.94, 1.48, 36.69 ppm): 3 chemical-shift based assignments, quality = 0.641, support = 6.31, residual support = 174.9: * O T HA LYS+ 74 - HB2 LYS+ 74 2.55 +/- 0.08 99.986% * 99.6731% (0.64 6.31 174.89) = 100.000% kept HA THR 94 - HB2 LYS+ 74 12.01 +/- 0.29 0.009% * 0.2391% (0.49 0.02 0.02) = 0.000% HA MET 92 - HB2 LYS+ 74 13.76 +/- 0.61 0.004% * 0.0878% (0.18 0.02 0.02) = 0.000% Distance limit 3.63 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 = 174.9: * O T HG2 LYS+ 74 - HB2 LYS+ 74 3.00 +/- 0.06 99.323% * 98.1566% (0.80 5.85 174.89) = 99.998% kept HG13 ILE 19 - HB2 LYS+ 74 7.61 +/- 0.54 0.420% * 0.3097% (0.74 0.02 7.40) = 0.001% HG LEU 71 - HB2 LYS+ 74 11.25 +/- 1.23 0.046% * 0.3348% (0.80 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 74 8.73 +/- 0.28 0.169% * 0.0664% (0.16 0.02 0.02) = 0.000% QG2 THR 39 - HB2 LYS+ 74 12.71 +/- 0.62 0.018% * 0.2035% (0.49 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 74 14.10 +/- 0.44 0.009% * 0.2035% (0.49 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 74 13.76 +/- 0.31 0.011% * 0.1504% (0.36 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 74 18.39 +/- 1.23 0.002% * 0.3348% (0.80 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HB2 LYS+ 74 18.84 +/- 0.66 0.002% * 0.1259% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB2 LYS+ 74 22.25 +/- 0.69 0.001% * 0.1144% (0.27 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.03 A, kept. Peak 861 (0.98, 1.48, 36.69 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.27, residual support = 174.9: * O T HG3 LYS+ 74 - HB2 LYS+ 74 2.67 +/- 0.13 99.398% * 98.2356% (0.80 5.27 174.89) = 99.999% kept HB VAL 75 - HB2 LYS+ 74 6.63 +/- 0.40 0.476% * 0.1150% (0.25 0.02 27.05) = 0.001% QD2 LEU 71 - HB2 LYS+ 74 9.35 +/- 0.58 0.060% * 0.2559% (0.55 0.02 0.02) = 0.000% T QD1 LEU 67 - HB2 LYS+ 74 10.74 +/- 1.24 0.039% * 0.3438% (0.74 0.02 0.02) = 0.000% T QD2 LEU 40 - HB2 LYS+ 74 12.12 +/- 0.51 0.013% * 0.3340% (0.72 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LYS+ 74 14.99 +/- 0.41 0.003% * 0.3651% (0.78 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LYS+ 74 14.41 +/- 0.79 0.004% * 0.2109% (0.45 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 74 13.81 +/- 0.55 0.006% * 0.1398% (0.30 0.02 0.02) = 0.000% Distance limit 3.44 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 = 6.31, residual support = 174.9: * O T HD2 LYS+ 74 - HB2 LYS+ 74 2.56 +/- 0.48 99.830% * 98.4915% (0.80 6.31 174.89) = 100.000% kept QB ALA 57 - HB2 LYS+ 74 8.39 +/- 0.29 0.122% * 0.2706% (0.69 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 74 11.19 +/- 1.09 0.028% * 0.1766% (0.45 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 74 12.61 +/- 0.49 0.012% * 0.1519% (0.39 0.02 0.02) = 0.000% QD LYS+ 33 - HB2 LYS+ 74 13.88 +/- 1.14 0.006% * 0.1766% (0.45 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HB2 LYS+ 74 18.47 +/- 0.51 0.001% * 0.1892% (0.49 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 LYS+ 74 20.86 +/- 0.97 0.001% * 0.2606% (0.67 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 74 22.03 +/- 1.22 0.000% * 0.1766% (0.45 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 74 20.75 +/- 0.48 0.001% * 0.1064% (0.27 0.02 0.02) = 0.000% Distance limit 3.80 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 = 174.9: * T QE LYS+ 74 - HB2 LYS+ 74 2.59 +/- 0.64 98.883% * 98.9526% (0.80 4.62 174.89) = 99.998% kept HB2 PHE 72 - HB2 LYS+ 74 6.74 +/- 0.94 1.017% * 0.1322% (0.25 0.02 0.02) = 0.001% QB CYS 50 - HB2 LYS+ 74 9.55 +/- 0.45 0.083% * 0.4273% (0.80 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 74 12.38 +/- 0.70 0.015% * 0.1607% (0.30 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 LYS+ 74 17.92 +/- 0.63 0.002% * 0.3273% (0.61 0.02 0.02) = 0.000% Distance limit 4.63 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 = 174.9: * O T HA LYS+ 74 - HG2 LYS+ 74 2.61 +/- 0.25 99.724% * 99.6026% (0.80 6.28 174.89) = 100.000% kept HA THR 94 - HG2 LYS+ 74 10.59 +/- 0.57 0.023% * 0.2402% (0.61 0.02 0.02) = 0.000% HA THR 94 - HG3 LYS+ 111 7.98 +/- 0.87 0.178% * 0.0257% (0.06 0.02 0.02) = 0.000% HA MET 92 - HG2 LYS+ 74 11.53 +/- 0.85 0.016% * 0.0882% (0.22 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 111 9.93 +/- 1.61 0.058% * 0.0094% (0.02 0.02 0.02) = 0.000% T HA LYS+ 74 - HG3 LYS+ 111 17.48 +/- 0.74 0.001% * 0.0339% (0.09 0.02 0.02) = 0.000% Distance limit 4.24 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 = 174.9: * O T HB2 LYS+ 74 - HG2 LYS+ 74 3.00 +/- 0.06 98.775% * 98.0100% (0.80 5.85 174.89) = 99.999% kept QG2 THR 26 - HG2 LYS+ 74 8.82 +/- 0.63 0.170% * 0.2201% (0.53 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 111 8.13 +/- 1.16 0.436% * 0.0307% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 74 12.82 +/- 1.90 0.029% * 0.1876% (0.45 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 111 7.49 +/- 0.80 0.520% * 0.0078% (0.02 0.02 0.02) = 0.000% HG LEU 115 - HG2 LYS+ 74 15.27 +/- 1.19 0.007% * 0.2874% (0.69 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 74 16.24 +/- 1.25 0.005% * 0.3752% (0.90 0.02 0.02) = 0.000% HB3 LEU 115 - HG2 LYS+ 74 13.95 +/- 0.98 0.011% * 0.0733% (0.18 0.02 0.02) = 0.000% HG LEU 67 - HG2 LYS+ 74 15.79 +/- 1.46 0.006% * 0.1043% (0.25 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 111 12.86 +/- 0.99 0.018% * 0.0307% (0.07 0.02 0.02) = 0.000% QB ALA 120 - HG2 LYS+ 74 18.41 +/- 0.75 0.002% * 0.2874% (0.69 0.02 0.02) = 0.000% HG LEU 40 - HG2 LYS+ 74 15.17 +/- 1.44 0.007% * 0.0733% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG2 LYS+ 74 20.45 +/- 0.91 0.001% * 0.1570% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 111 15.55 +/- 2.02 0.007% * 0.0168% (0.04 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HG3 LYS+ 111 18.84 +/- 0.66 0.002% * 0.0358% (0.09 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 111 21.60 +/- 0.52 0.001% * 0.0401% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 111 21.07 +/- 0.52 0.001% * 0.0200% (0.05 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 111 22.12 +/- 0.84 0.001% * 0.0235% (0.06 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 111 21.12 +/- 1.90 0.001% * 0.0111% (0.03 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 111 19.97 +/- 0.59 0.001% * 0.0078% (0.02 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.13 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 = 174.9: * O T HG3 LYS+ 74 - HG2 LYS+ 74 1.75 +/- 0.00 99.783% * 97.6970% (1.00 4.54 174.89) = 100.000% kept HB VAL 75 - HG2 LYS+ 74 5.10 +/- 0.74 0.209% * 0.1329% (0.31 0.02 27.05) = 0.000% QD2 LEU 71 - HG2 LYS+ 74 11.15 +/- 0.85 0.002% * 0.2957% (0.69 0.02 0.02) = 0.000% QD1 LEU 67 - HG2 LYS+ 74 12.04 +/- 1.16 0.001% * 0.3973% (0.92 0.02 0.02) = 0.000% QD2 LEU 40 - HG2 LYS+ 74 12.87 +/- 0.81 0.001% * 0.3860% (0.90 0.02 0.02) = 0.000% QG2 ILE 103 - HG2 LYS+ 74 14.72 +/- 0.66 0.000% * 0.4219% (0.98 0.02 0.02) = 0.000% QD1 ILE 103 - HG2 LYS+ 74 14.00 +/- 0.78 0.000% * 0.2437% (0.57 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 LYS+ 74 14.39 +/- 0.87 0.000% * 0.1615% (0.38 0.02 0.02) = 0.000% QG2 ILE 103 - HG3 LYS+ 111 13.44 +/- 0.43 0.001% * 0.0451% (0.10 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 LYS+ 111 12.29 +/- 0.78 0.001% * 0.0173% (0.04 0.02 0.02) = 0.000% QD1 ILE 103 - HG3 LYS+ 111 14.34 +/- 1.07 0.000% * 0.0260% (0.06 0.02 0.02) = 0.000% QD1 LEU 67 - HG3 LYS+ 111 16.33 +/- 1.78 0.000% * 0.0425% (0.10 0.02 0.02) = 0.000% QD2 LEU 40 - HG3 LYS+ 111 16.15 +/- 0.41 0.000% * 0.0413% (0.10 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG3 LYS+ 111 18.36 +/- 0.82 0.000% * 0.0460% (0.11 0.02 0.02) = 0.000% HB VAL 75 - HG3 LYS+ 111 16.85 +/- 1.17 0.000% * 0.0142% (0.03 0.02 0.02) = 0.000% T QD2 LEU 71 - HG3 LYS+ 111 21.44 +/- 0.56 0.000% * 0.0316% (0.07 0.02 0.02) = 0.000% Distance limit 2.65 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 = 0.958, support = 5.54, residual support = 181.3: * O T HD2 LYS+ 74 - HG2 LYS+ 74 2.67 +/- 0.21 64.024% * 90.3907% (1.00 5.54 174.89) = 95.358% kept O T HD3 LYS+ 111 - HG3 LYS+ 111 2.95 +/- 0.04 35.846% * 7.8579% (0.09 5.40 313.33) = 4.641% kept QB ALA 57 - HG2 LYS+ 74 8.01 +/- 0.42 0.093% * 0.2829% (0.87 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 11.43 +/- 0.77 0.012% * 0.1587% (0.49 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 12.91 +/- 1.53 0.006% * 0.1846% (0.57 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 15.45 +/- 1.22 0.002% * 0.1846% (0.57 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 111 11.31 +/- 0.39 0.011% * 0.0302% (0.09 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 19.51 +/- 1.19 0.001% * 0.2724% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 18.90 +/- 1.04 0.001% * 0.1978% (0.61 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 14.91 +/- 1.07 0.003% * 0.0211% (0.06 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 16.57 +/- 1.13 0.001% * 0.0349% (0.11 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 23.00 +/- 1.20 0.000% * 0.1846% (0.57 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 21.98 +/- 0.72 0.000% * 0.1112% (0.34 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 19.69 +/- 1.31 0.000% * 0.0197% (0.06 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.39 +/- 0.77 0.000% * 0.0197% (0.06 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.49 +/- 1.06 0.000% * 0.0170% (0.05 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 27.20 +/- 1.21 0.000% * 0.0197% (0.06 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 27.92 +/- 0.71 0.000% * 0.0119% (0.04 0.02 0.02) = 0.000% Distance limit 3.21 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 = 174.9: * O T QE LYS+ 74 - HG2 LYS+ 74 2.83 +/- 0.66 99.155% * 98.7753% (1.00 4.54 174.89) = 99.998% kept QB CYS 50 - HG2 LYS+ 74 8.07 +/- 0.62 0.341% * 0.4342% (1.00 0.02 0.02) = 0.002% HB2 PHE 72 - HG2 LYS+ 74 8.77 +/- 1.01 0.377% * 0.1343% (0.31 0.02 0.02) = 0.001% HB3 ASP- 78 - HG2 LYS+ 74 10.18 +/- 1.12 0.098% * 0.1633% (0.38 0.02 0.02) = 0.000% QB CYS 50 - HG3 LYS+ 111 14.02 +/- 1.03 0.016% * 0.0464% (0.11 0.02 0.02) = 0.000% HB3 ASN 69 - HG2 LYS+ 74 19.94 +/- 1.09 0.002% * 0.3326% (0.76 0.02 0.02) = 0.000% T QE LYS+ 74 - HG3 LYS+ 111 14.66 +/- 0.80 0.008% * 0.0465% (0.11 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 111 20.15 +/- 1.41 0.002% * 0.0175% (0.04 0.02 0.02) = 0.000% HB2 PHE 72 - HG3 LYS+ 111 20.12 +/- 0.81 0.001% * 0.0144% (0.03 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 111 27.19 +/- 1.07 0.000% * 0.0355% (0.08 0.02 0.02) = 0.000% Distance limit 4.61 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 = 174.9: * O T HA LYS+ 74 - HG3 LYS+ 74 3.65 +/- 0.06 99.839% * 99.6297% (0.80 5.57 174.89) = 100.000% kept HA THR 94 - HG3 LYS+ 74 11.78 +/- 0.41 0.089% * 0.2709% (0.61 0.02 0.02) = 0.000% HA MET 92 - HG3 LYS+ 74 12.36 +/- 0.74 0.072% * 0.0994% (0.22 0.02 0.02) = 0.000% Distance limit 4.04 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 = 174.9: * O T HB2 LYS+ 74 - HG3 LYS+ 74 2.67 +/- 0.13 99.885% * 98.0409% (0.80 5.27 174.89) = 100.000% kept QG2 THR 26 - HG3 LYS+ 74 9.07 +/- 0.70 0.082% * 0.2442% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 74 12.10 +/- 1.89 0.018% * 0.2081% (0.45 0.02 0.02) = 0.000% T HG LEU 115 - HG3 LYS+ 74 15.73 +/- 1.33 0.003% * 0.3189% (0.69 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 74 16.93 +/- 1.08 0.002% * 0.4163% (0.90 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 74 14.59 +/- 0.81 0.004% * 0.0813% (0.18 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 74 15.89 +/- 1.41 0.003% * 0.1158% (0.25 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 74 18.81 +/- 0.56 0.001% * 0.3189% (0.69 0.02 0.02) = 0.000% T HG LEU 40 - HG3 LYS+ 74 15.98 +/- 1.43 0.003% * 0.0813% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 121 - HG3 LYS+ 74 21.31 +/- 0.85 0.000% * 0.1742% (0.38 0.02 0.02) = 0.000% Distance limit 3.11 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 = 174.9: * O T HG2 LYS+ 74 - HG3 LYS+ 74 1.75 +/- 0.00 99.982% * 97.6365% (1.00 4.54 174.89) = 100.000% kept HG13 ILE 19 - HG3 LYS+ 74 9.45 +/- 0.67 0.005% * 0.3971% (0.92 0.02 7.40) = 0.000% QG2 ILE 56 - HG3 LYS+ 74 8.09 +/- 0.42 0.011% * 0.0851% (0.20 0.02 0.02) = 0.000% HG LEU 71 - HG3 LYS+ 74 13.47 +/- 1.18 0.001% * 0.4292% (1.00 0.02 0.02) = 0.000% QB ALA 91 - HG3 LYS+ 74 13.15 +/- 0.65 0.001% * 0.2609% (0.61 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 74 13.75 +/- 0.46 0.000% * 0.1929% (0.45 0.02 0.02) = 0.000% QG2 THR 39 - HG3 LYS+ 74 14.59 +/- 0.73 0.000% * 0.2609% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 LYS+ 74 20.39 +/- 0.96 0.000% * 0.4292% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 LYS+ 74 18.36 +/- 0.82 0.000% * 0.1614% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - HG3 LYS+ 74 24.40 +/- 0.72 0.000% * 0.1467% (0.34 0.02 0.02) = 0.000% Distance limit 2.62 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 = 4.97, residual support = 174.9: * O T HD2 LYS+ 74 - HG3 LYS+ 74 2.97 +/- 0.10 99.533% * 98.0930% (1.00 4.97 174.89) = 99.998% kept QB ALA 57 - HG3 LYS+ 74 7.59 +/- 0.46 0.409% * 0.3421% (0.87 0.02 0.02) = 0.001% QD LYS+ 65 - HG3 LYS+ 74 12.11 +/- 1.56 0.034% * 0.2233% (0.57 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 74 12.76 +/- 0.70 0.016% * 0.1920% (0.49 0.02 0.02) = 0.000% QD LYS+ 33 - HG3 LYS+ 74 15.68 +/- 1.23 0.005% * 0.2233% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 74 20.44 +/- 1.01 0.001% * 0.3294% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 74 19.66 +/- 0.79 0.001% * 0.2392% (0.61 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 74 23.26 +/- 1.09 0.000% * 0.2233% (0.57 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 74 22.64 +/- 0.57 0.001% * 0.1345% (0.34 0.02 0.02) = 0.000% Distance limit 4.00 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 = 174.9: * O T QE LYS+ 74 - HG3 LYS+ 74 2.72 +/- 0.40 99.535% * 98.7918% (1.00 4.00 174.89) = 99.998% kept QB CYS 50 - HG3 LYS+ 74 7.72 +/- 0.57 0.270% * 0.4929% (1.00 0.02 0.02) = 0.001% HB2 PHE 72 - HG3 LYS+ 74 8.85 +/- 0.76 0.153% * 0.1525% (0.31 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 74 10.60 +/- 0.85 0.040% * 0.1854% (0.38 0.02 0.02) = 0.000% HB3 ASN 69 - HG3 LYS+ 74 20.06 +/- 0.87 0.001% * 0.3775% (0.76 0.02 0.02) = 0.000% Distance limit 3.94 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 = 5.91, residual support = 174.9: * T HA LYS+ 74 - HD2 LYS+ 74 2.54 +/- 0.67 99.938% * 99.5012% (0.80 5.91 174.89) = 100.000% kept HA THR 94 - HD2 LYS+ 74 9.91 +/- 0.84 0.042% * 0.2550% (0.61 0.02 0.02) = 0.000% HA MET 92 - HD2 LYS+ 74 11.77 +/- 0.65 0.019% * 0.0936% (0.22 0.02 0.02) = 0.000% T HA LYS+ 74 - QD LYS+ 38 19.89 +/- 0.30 0.001% * 0.0738% (0.18 0.02 0.02) = 0.000% HA THR 94 - QD LYS+ 38 22.80 +/- 0.42 0.000% * 0.0559% (0.13 0.02 0.02) = 0.000% T HA MET 92 - QD LYS+ 38 28.34 +/- 0.54 0.000% * 0.0205% (0.05 0.02 0.02) = 0.000% Distance limit 4.62 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 = 0.8, support = 0.02, residual support = 174.7: * O T HB2 LYS+ 74 - HD2 LYS+ 74 2.56 +/- 0.48 99.786% * 13.0802% (0.80 0.02 174.89) = 99.914% kept QG2 THR 26 - HD2 LYS+ 74 9.72 +/- 0.54 0.052% * 8.5943% (0.53 0.02 0.02) = 0.035% T HG2 LYS+ 65 - HD2 LYS+ 74 11.10 +/- 1.42 0.025% * 7.3236% (0.45 0.02 0.02) = 0.014% HB3 LEU 40 - QD LYS+ 38 9.79 +/- 0.54 0.051% * 3.2126% (0.20 0.02 0.02) = 0.013% HG LEU 115 - HD2 LYS+ 74 13.65 +/- 1.31 0.010% * 11.2207% (0.69 0.02 0.02) = 0.009% HB3 LEU 40 - HD2 LYS+ 74 14.99 +/- 0.80 0.004% * 14.6499% (0.90 0.02 0.02) = 0.005% HB3 LEU 115 - HD2 LYS+ 74 12.40 +/- 0.81 0.015% * 2.8608% (0.18 0.02 0.02) = 0.003% HG LEU 67 - HD2 LYS+ 74 14.05 +/- 1.02 0.006% * 4.0732% (0.25 0.02 0.02) = 0.002% HG LEU 40 - HD2 LYS+ 74 13.92 +/- 1.50 0.009% * 2.8608% (0.18 0.02 0.02) = 0.002% QB ALA 120 - HD2 LYS+ 74 16.86 +/- 0.33 0.002% * 11.2207% (0.69 0.02 0.02) = 0.002% HG LEU 40 - QD LYS+ 38 10.84 +/- 0.59 0.026% * 0.6273% (0.04 0.02 0.02) = 0.001% T HD2 LYS+ 121 - HD2 LYS+ 74 18.88 +/- 0.99 0.001% * 6.1308% (0.38 0.02 0.02) = 0.001% QG2 THR 26 - QD LYS+ 38 15.44 +/- 0.60 0.004% * 1.8846% (0.12 0.02 0.02) = 0.001% HG LEU 67 - QD LYS+ 38 14.97 +/- 1.25 0.004% * 0.8932% (0.05 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 38 18.11 +/- 0.71 0.001% * 2.4606% (0.15 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD LYS+ 38 17.27 +/- 1.92 0.002% * 1.3444% (0.08 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD LYS+ 38 20.75 +/- 0.48 0.001% * 2.8684% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 65 - QD LYS+ 38 21.08 +/- 1.04 0.001% * 1.6060% (0.10 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 38 24.11 +/- 0.95 0.000% * 2.4606% (0.15 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 38 23.12 +/- 0.60 0.000% * 0.6273% (0.04 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 12 structures by 0.33 A, eliminated. Peak unassigned. Peak 878 (1.24, 1.64, 30.09 ppm): 20 chemical-shift based assignments, quality = 0.886, support = 5.53, residual support = 179.1: * O T HG2 LYS+ 74 - HD2 LYS+ 74 2.67 +/- 0.21 34.120% * 91.0953% (1.00 5.54 174.89) = 87.704% kept O T HG3 LYS+ 38 - QD LYS+ 38 2.37 +/- 0.10 65.473% * 6.6553% (0.07 5.41 209.01) = 12.295% kept T HG3 LYS+ 99 - QD LYS+ 38 6.69 +/- 0.62 0.158% * 0.0719% (0.22 0.02 0.02) = 0.000% QG2 ILE 56 - HD2 LYS+ 74 6.88 +/- 0.41 0.113% * 0.0650% (0.20 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 74 9.68 +/- 0.62 0.016% * 0.3034% (0.92 0.02 7.40) = 0.000% QG2 THR 39 - QD LYS+ 38 7.13 +/- 0.53 0.100% * 0.0437% (0.13 0.02 15.25) = 0.000% HG LEU 71 - HD2 LYS+ 74 12.58 +/- 1.05 0.003% * 0.3280% (1.00 0.02 0.02) = 0.000% QB ALA 91 - HD2 LYS+ 74 12.61 +/- 0.64 0.003% * 0.1994% (0.61 0.02 0.02) = 0.000% HG12 ILE 89 - HD2 LYS+ 74 12.50 +/- 1.08 0.003% * 0.1474% (0.45 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 11.71 +/- 1.20 0.006% * 0.0719% (0.22 0.02 0.02) = 0.000% QG2 THR 39 - HD2 LYS+ 74 13.39 +/- 0.43 0.002% * 0.1994% (0.61 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 74 18.52 +/- 1.10 0.000% * 0.3280% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HD2 LYS+ 74 16.57 +/- 1.13 0.001% * 0.1234% (0.38 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 17.68 +/- 0.92 0.000% * 0.0665% (0.20 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HD2 LYS+ 74 22.99 +/- 0.47 0.000% * 0.1121% (0.34 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 21.98 +/- 0.72 0.000% * 0.0721% (0.22 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 21.46 +/- 0.66 0.000% * 0.0323% (0.10 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 38 23.99 +/- 0.74 0.000% * 0.0437% (0.13 0.02 0.02) = 0.000% QG2 ILE 56 - QD LYS+ 38 21.05 +/- 0.34 0.000% * 0.0143% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 27.92 +/- 0.71 0.000% * 0.0271% (0.08 0.02 0.02) = 0.000% Distance limit 2.83 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 = 4.97, residual support = 174.9: * O T HG3 LYS+ 74 - HD2 LYS+ 74 2.97 +/- 0.10 97.013% * 97.6464% (1.00 4.97 174.89) = 99.996% kept HB VAL 75 - HD2 LYS+ 74 6.06 +/- 1.06 2.554% * 0.1212% (0.31 0.02 27.05) = 0.003% QD1 LEU 67 - HD2 LYS+ 74 10.59 +/- 0.94 0.056% * 0.3624% (0.92 0.02 0.02) = 0.000% QD2 LEU 71 - HD2 LYS+ 74 10.55 +/- 0.52 0.052% * 0.2697% (0.69 0.02 0.02) = 0.000% QD2 LEU 40 - QD LYS+ 38 8.91 +/- 0.37 0.139% * 0.0772% (0.20 0.02 0.02) = 0.000% QD2 LEU 40 - HD2 LYS+ 74 11.88 +/- 0.46 0.025% * 0.3521% (0.90 0.02 0.02) = 0.000% QD2 LEU 71 - QD LYS+ 38 10.30 +/- 0.83 0.067% * 0.0591% (0.15 0.02 0.02) = 0.000% QG2 ILE 103 - HD2 LYS+ 74 14.12 +/- 0.79 0.009% * 0.3848% (0.98 0.02 0.02) = 0.000% QD1 ILE 103 - HD2 LYS+ 74 13.68 +/- 1.29 0.014% * 0.2223% (0.57 0.02 0.02) = 0.000% QG2 ILE 119 - HD2 LYS+ 74 12.75 +/- 0.46 0.016% * 0.1473% (0.38 0.02 0.02) = 0.000% QD1 LEU 67 - QD LYS+ 38 12.57 +/- 1.05 0.021% * 0.0795% (0.20 0.02 0.02) = 0.000% QG2 ILE 103 - QD LYS+ 38 12.88 +/- 0.77 0.015% * 0.0844% (0.21 0.02 0.02) = 0.000% QD1 ILE 103 - QD LYS+ 38 13.07 +/- 1.16 0.015% * 0.0487% (0.12 0.02 0.02) = 0.000% QG2 ILE 119 - QD LYS+ 38 17.55 +/- 0.66 0.002% * 0.0323% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 74 - QD LYS+ 38 22.64 +/- 0.57 0.001% * 0.0861% (0.22 0.02 0.02) = 0.000% HB VAL 75 - QD LYS+ 38 20.82 +/- 0.49 0.001% * 0.0266% (0.07 0.02 0.02) = 0.000% Distance limit 3.34 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 = 4.97, residual support = 174.9: * O T QE LYS+ 74 - HD2 LYS+ 74 2.24 +/- 0.04 99.852% * 98.7292% (1.00 4.97 174.89) = 100.000% kept QB CYS 50 - HD2 LYS+ 74 8.36 +/- 0.32 0.038% * 0.3960% (1.00 0.02 0.02) = 0.000% HB2 PHE 72 - HD2 LYS+ 74 7.46 +/- 0.81 0.095% * 0.1225% (0.31 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 74 11.97 +/- 0.73 0.005% * 0.1490% (0.38 0.02 0.02) = 0.000% HB3 ASN 69 - QD LYS+ 38 10.92 +/- 1.16 0.009% * 0.0665% (0.17 0.02 0.02) = 0.000% HB3 ASN 69 - HD2 LYS+ 74 18.54 +/- 0.52 0.000% * 0.3033% (0.76 0.02 0.02) = 0.000% T QE LYS+ 74 - QD LYS+ 38 19.33 +/- 0.57 0.000% * 0.0870% (0.22 0.02 0.02) = 0.000% HB2 PHE 72 - QD LYS+ 38 16.15 +/- 0.64 0.001% * 0.0269% (0.07 0.02 0.02) = 0.000% QB CYS 50 - QD LYS+ 38 26.26 +/- 0.25 0.000% * 0.0868% (0.22 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 38 29.08 +/- 0.51 0.000% * 0.0327% (0.08 0.02 0.02) = 0.000% Distance limit 4.24 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 = 174.9: * T HA LYS+ 74 - QE LYS+ 74 3.01 +/- 0.15 99.739% * 99.5813% (0.80 4.93 174.89) = 99.999% kept HA THR 94 - QE LYS+ 74 8.87 +/- 1.08 0.180% * 0.3063% (0.61 0.02 0.02) = 0.001% HA MET 92 - QE LYS+ 74 10.35 +/- 1.43 0.081% * 0.1124% (0.22 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 = 174.9: * T HB2 LYS+ 74 - QE LYS+ 74 2.59 +/- 0.64 99.696% * 97.7702% (0.80 4.62 174.89) = 99.999% kept QG2 THR 26 - QE LYS+ 74 9.09 +/- 0.48 0.107% * 0.2780% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 65 - QE LYS+ 74 9.61 +/- 1.69 0.064% * 0.2369% (0.45 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 74 11.90 +/- 1.10 0.027% * 0.3630% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 74 10.87 +/- 0.97 0.058% * 0.0925% (0.18 0.02 0.02) = 0.000% HB3 LEU 40 - QE LYS+ 74 13.55 +/- 0.88 0.010% * 0.4739% (0.90 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 74 14.91 +/- 0.54 0.006% * 0.3630% (0.69 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 74 12.53 +/- 1.23 0.013% * 0.1318% (0.25 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 74 12.60 +/- 1.44 0.016% * 0.0925% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 121 - QE LYS+ 74 16.88 +/- 1.11 0.003% * 0.1983% (0.38 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.06 A, kept. Peak 884 (1.24, 2.80, 41.81 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.54, residual support = 174.9: * O T HG2 LYS+ 74 - QE LYS+ 74 2.83 +/- 0.66 98.000% * 97.6365% (1.00 4.54 174.89) = 99.997% kept QG2 ILE 56 - QE LYS+ 74 5.91 +/- 0.64 1.529% * 0.0851% (0.20 0.02 0.02) = 0.001% HG13 ILE 19 - QE LYS+ 74 8.90 +/- 1.02 0.306% * 0.3971% (0.92 0.02 7.40) = 0.001% HG LEU 71 - QE LYS+ 74 11.57 +/- 1.22 0.054% * 0.4292% (1.00 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 74 11.28 +/- 1.25 0.035% * 0.2609% (0.61 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 74 12.13 +/- 0.76 0.033% * 0.2609% (0.61 0.02 0.02) = 0.000% HG12 ILE 89 - QE LYS+ 74 11.47 +/- 1.07 0.030% * 0.1929% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 74 16.81 +/- 1.27 0.004% * 0.4292% (1.00 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QE LYS+ 74 14.66 +/- 0.80 0.008% * 0.1614% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - QE LYS+ 74 20.87 +/- 0.64 0.001% * 0.1467% (0.34 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 885 (0.98, 2.80, 41.81 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 174.9: * O T HG3 LYS+ 74 - QE LYS+ 74 2.72 +/- 0.40 96.941% * 97.6862% (1.00 4.00 174.89) = 99.995% kept HB VAL 75 - QE LYS+ 74 5.91 +/- 0.92 2.843% * 0.1508% (0.31 0.02 27.05) = 0.005% QD1 LEU 67 - QE LYS+ 74 9.45 +/- 0.97 0.071% * 0.4509% (0.92 0.02 0.02) = 0.000% QD2 LEU 71 - QE LYS+ 74 9.66 +/- 0.91 0.055% * 0.3355% (0.69 0.02 0.02) = 0.000% QD2 LEU 40 - QE LYS+ 74 10.79 +/- 0.59 0.034% * 0.4380% (0.90 0.02 0.02) = 0.000% QG2 ILE 103 - QE LYS+ 74 12.83 +/- 0.72 0.014% * 0.4788% (0.98 0.02 0.02) = 0.000% QG2 ILE 119 - QE LYS+ 74 11.18 +/- 0.63 0.027% * 0.1833% (0.38 0.02 0.02) = 0.000% QD1 ILE 103 - QE LYS+ 74 12.51 +/- 0.87 0.016% * 0.2765% (0.57 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 886 (1.64, 2.80, 41.81 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 174.9: * O T HD2 LYS+ 74 - QE LYS+ 74 2.24 +/- 0.04 99.659% * 98.0930% (1.00 4.97 174.89) = 99.999% kept QB ALA 57 - QE LYS+ 74 5.88 +/- 0.24 0.313% * 0.3421% (0.87 0.02 0.02) = 0.001% QD LYS+ 65 - QE LYS+ 74 9.97 +/- 1.46 0.019% * 0.2233% (0.57 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 74 11.82 +/- 0.75 0.005% * 0.1920% (0.49 0.02 0.02) = 0.000% QD LYS+ 33 - QE LYS+ 74 14.09 +/- 1.13 0.002% * 0.2233% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 111 - QE LYS+ 74 16.48 +/- 1.34 0.001% * 0.3294% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 74 15.34 +/- 0.79 0.001% * 0.2392% (0.61 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 74 18.62 +/- 1.25 0.000% * 0.2233% (0.57 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 74 19.33 +/- 0.57 0.000% * 0.1345% (0.34 0.02 0.02) = 0.000% Distance limit 3.27 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 = 82.8: * O T HB VAL 75 - HA VAL 75 2.96 +/- 0.15 96.778% * 98.6248% (1.00 3.44 82.85) = 99.994% kept HG3 LYS+ 74 - HA VAL 75 5.42 +/- 0.58 3.184% * 0.1770% (0.31 0.02 27.05) = 0.006% QD2 LEU 40 - HA VAL 75 13.32 +/- 0.45 0.012% * 0.3246% (0.57 0.02 0.02) = 0.000% QD1 LEU 67 - HA VAL 75 14.00 +/- 0.80 0.010% * 0.3017% (0.53 0.02 0.02) = 0.000% QG2 ILE 103 - HA VAL 75 14.31 +/- 0.41 0.008% * 0.2357% (0.41 0.02 0.02) = 0.000% T QD1 ILE 119 - HA VAL 75 15.37 +/- 0.24 0.005% * 0.2357% (0.41 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 75 17.44 +/- 0.20 0.002% * 0.1004% (0.18 0.02 0.02) = 0.000% Distance limit 3.86 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 = 82.8: * O T QG1 VAL 75 - HA VAL 75 2.56 +/- 0.25 99.996% * 99.5292% (1.00 4.00 82.85) = 100.000% kept QD1 LEU 115 - HA VAL 75 14.26 +/- 0.67 0.004% * 0.4708% (0.95 0.02 0.02) = 0.000% Distance limit 3.22 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 = 82.8: * O T QG2 VAL 75 - HA VAL 75 2.28 +/- 0.08 99.991% * 99.5198% (1.00 4.00 82.85) = 100.000% kept QG2 VAL 42 - HA VAL 75 11.06 +/- 0.74 0.009% * 0.4802% (0.97 0.02 0.02) = 0.000% Distance limit 3.12 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 = 82.8: * O T HA VAL 75 - HB VAL 75 2.96 +/- 0.15 99.970% * 99.1755% (1.00 3.44 82.85) = 100.000% kept HD3 PRO 58 - HB VAL 75 14.65 +/- 0.52 0.007% * 0.5171% (0.90 0.02 0.02) = 0.000% HA ALA 61 - HB VAL 75 13.05 +/- 0.65 0.015% * 0.1284% (0.22 0.02 0.02) = 0.000% HB2 TRP 49 - HB VAL 75 15.60 +/- 0.29 0.005% * 0.0780% (0.14 0.02 0.02) = 0.000% T HA ILE 119 - HB VAL 75 17.15 +/- 0.60 0.003% * 0.1010% (0.18 0.02 0.02) = 0.000% Distance limit 3.96 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 = 82.8: * O T QG1 VAL 75 - HB VAL 75 2.13 +/- 0.00 99.998% * 99.4530% (1.00 3.44 82.85) = 100.000% kept QD1 LEU 115 - HB VAL 75 12.79 +/- 0.72 0.002% * 0.5470% (0.95 0.02 0.02) = 0.000% Distance limit 3.00 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 = 82.8: * O T QG2 VAL 75 - HB VAL 75 2.14 +/- 0.00 99.989% * 99.4207% (1.00 3.31 82.85) = 100.000% kept T QG2 VAL 42 - HB VAL 75 9.87 +/- 0.55 0.011% * 0.5793% (0.97 0.02 0.02) = 0.000% Distance limit 2.98 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 = 82.8: * O T HA VAL 75 - QG1 VAL 75 2.56 +/- 0.25 99.965% * 99.2901% (1.00 4.00 82.85) = 100.000% kept HD3 PRO 58 - QG1 VAL 75 13.40 +/- 0.80 0.009% * 0.4452% (0.90 0.02 0.02) = 0.000% T HA ALA 61 - QG1 VAL 75 12.25 +/- 0.85 0.016% * 0.1105% (0.22 0.02 0.02) = 0.000% HB2 TRP 49 - QG1 VAL 75 12.90 +/- 0.39 0.007% * 0.0672% (0.14 0.02 0.02) = 0.000% HA ILE 119 - QG1 VAL 75 15.66 +/- 0.95 0.003% * 0.0869% (0.18 0.02 0.02) = 0.000% Distance limit 3.23 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 = 82.8: * O T HB VAL 75 - QG1 VAL 75 2.13 +/- 0.00 99.820% * 98.6248% (1.00 3.44 82.85) = 100.000% kept HG3 LYS+ 74 - QG1 VAL 75 6.40 +/- 0.54 0.159% * 0.1770% (0.31 0.02 27.05) = 0.000% QD2 LEU 40 - QG1 VAL 75 10.83 +/- 0.88 0.007% * 0.3246% (0.57 0.02 0.02) = 0.000% QG2 ILE 103 - QG1 VAL 75 10.62 +/- 0.58 0.007% * 0.2357% (0.41 0.02 0.02) = 0.000% QD1 LEU 67 - QG1 VAL 75 12.18 +/- 0.85 0.003% * 0.3017% (0.53 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 75 12.91 +/- 0.83 0.002% * 0.2357% (0.41 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 75 13.76 +/- 0.80 0.002% * 0.1004% (0.18 0.02 0.02) = 0.000% Distance limit 3.09 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 = 82.8: * O T QG2 VAL 75 - QG1 VAL 75 2.08 +/- 0.02 99.975% * 99.5198% (1.00 4.00 82.85) = 100.000% kept QG2 VAL 42 - QG1 VAL 75 9.27 +/- 1.08 0.025% * 0.4802% (0.97 0.02 0.02) = 0.000% Distance limit 2.42 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 = 82.8: * O T HA VAL 75 - QG2 VAL 75 2.28 +/- 0.08 99.987% * 99.2901% (1.00 4.00 82.85) = 100.000% kept HD3 PRO 58 - QG2 VAL 75 13.51 +/- 0.32 0.002% * 0.4452% (0.90 0.02 0.02) = 0.000% HA ALA 61 - QG2 VAL 75 11.19 +/- 0.45 0.008% * 0.1105% (0.22 0.02 0.02) = 0.000% HA ILE 119 - QG2 VAL 75 14.84 +/- 0.40 0.001% * 0.0869% (0.18 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 VAL 75 14.72 +/- 0.28 0.001% * 0.0672% (0.14 0.02 0.02) = 0.000% Distance limit 3.26 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 = 82.8: * O T HB VAL 75 - QG2 VAL 75 2.14 +/- 0.00 99.738% * 98.5726% (1.00 3.31 82.85) = 99.999% kept HG3 LYS+ 74 - QG2 VAL 75 5.96 +/- 0.39 0.228% * 0.1837% (0.31 0.02 27.05) = 0.000% QD2 LEU 40 - QG2 VAL 75 9.50 +/- 0.41 0.013% * 0.3370% (0.57 0.02 0.02) = 0.000% QG2 ILE 103 - QG2 VAL 75 10.16 +/- 0.39 0.009% * 0.2447% (0.41 0.02 0.02) = 0.000% QD1 LEU 67 - QG2 VAL 75 10.85 +/- 0.62 0.006% * 0.3131% (0.53 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 75 12.48 +/- 0.32 0.003% * 0.2447% (0.41 0.02 0.02) = 0.000% HB2 LEU 104 - QG2 VAL 75 12.53 +/- 0.32 0.002% * 0.1042% (0.18 0.02 0.02) = 0.000% Distance limit 3.11 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 = 82.8: * O T QG1 VAL 75 - QG2 VAL 75 2.08 +/- 0.02 99.997% * 99.5292% (1.00 4.00 82.85) = 100.000% kept QD1 LEU 115 - QG2 VAL 75 11.77 +/- 0.51 0.003% * 0.4708% (0.95 0.02 0.02) = 0.000% Distance limit 2.72 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 = 2.91, residual support = 36.2: * O T HB2 ASP- 76 - HA ASP- 76 2.96 +/- 0.06 95.579% * 98.0777% (1.00 2.91 36.17) = 99.987% kept HB2 ASP- 78 - HA ASP- 76 5.65 +/- 0.26 2.126% * 0.4901% (0.73 0.02 4.31) = 0.011% HB2 ASN 69 - HA LEU 67 6.19 +/- 0.83 1.631% * 0.1085% (0.16 0.02 2.91) = 0.002% T QE LYS+ 66 - HA LEU 67 6.97 +/- 0.49 0.641% * 0.0247% (0.04 0.02 10.33) = 0.000% T QE LYS+ 33 - HA LEU 67 14.13 +/- 2.46 0.016% * 0.0247% (0.04 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 76 16.92 +/- 0.43 0.003% * 0.1041% (0.15 0.02 0.02) = 0.000% T QE LYS+ 33 - HA ASP- 76 18.69 +/- 1.29 0.002% * 0.1503% (0.22 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 76 24.57 +/- 0.45 0.000% * 0.6615% (0.98 0.02 0.02) = 0.000% T QE LYS+ 66 - HA ASP- 76 21.34 +/- 0.72 0.001% * 0.1503% (0.22 0.02 0.02) = 0.000% T HB2 ASP- 76 - HA LEU 67 22.68 +/- 0.77 0.000% * 0.1107% (0.16 0.02 0.02) = 0.000% HB2 ASP- 78 - HA LEU 67 26.85 +/- 0.81 0.000% * 0.0804% (0.12 0.02 0.02) = 0.000% HB2 ASN 28 - HA LEU 67 22.51 +/- 0.73 0.001% * 0.0171% (0.03 0.02 0.02) = 0.000% Distance limit 3.19 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 = 3.0, residual support = 36.2: * O T HB3 ASP- 76 - HA ASP- 76 2.72 +/- 0.20 99.739% * 96.2107% (0.87 3.00 36.17) = 100.000% kept QG GLN 90 - HA ASP- 76 8.67 +/- 1.62 0.191% * 0.1002% (0.14 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 76 11.44 +/- 0.97 0.022% * 0.6421% (0.87 0.02 0.02) = 0.000% HB2 MET 96 - HA ASP- 76 11.95 +/- 0.18 0.015% * 0.2525% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 76 16.23 +/- 0.76 0.002% * 0.5657% (0.76 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LEU 67 14.17 +/- 0.60 0.006% * 0.1204% (0.16 0.02 0.02) = 0.000% HG12 ILE 119 - HA LEU 67 12.07 +/- 0.52 0.015% * 0.0456% (0.06 0.02 0.02) = 0.000% HB2 ASP- 105 - HA ASP- 76 19.23 +/- 0.26 0.001% * 0.7337% (0.99 0.02 0.02) = 0.000% HG2 GLU- 100 - HA LEU 67 15.24 +/- 0.69 0.004% * 0.0972% (0.13 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 76 18.79 +/- 0.65 0.001% * 0.2778% (0.38 0.02 0.02) = 0.000% HB2 MET 96 - HA LEU 67 15.43 +/- 0.67 0.003% * 0.0414% (0.06 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 76 24.93 +/- 0.42 0.000% * 0.5927% (0.80 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LEU 67 20.45 +/- 0.89 0.001% * 0.0928% (0.13 0.02 0.02) = 0.000% T HB3 ASP- 76 - HA LEU 67 23.28 +/- 1.00 0.000% * 0.1053% (0.14 0.02 0.02) = 0.000% HG3 MET 92 - HA LEU 67 25.42 +/- 0.79 0.000% * 0.1053% (0.14 0.02 0.02) = 0.000% QG GLN 90 - HA LEU 67 23.13 +/- 0.96 0.000% * 0.0164% (0.02 0.02 0.02) = 0.000% Distance limit 2.99 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 = 2.91, residual support = 36.2: * O T HA ASP- 76 - HB2 ASP- 76 2.96 +/- 0.06 99.315% * 99.5237% (1.00 2.91 36.17) = 100.000% kept T HA LEU 67 - QE LYS+ 66 6.97 +/- 0.49 0.666% * 0.0355% (0.05 0.02 10.33) = 0.000% T HA LEU 67 - QE LYS+ 33 14.13 +/- 2.46 0.016% * 0.0255% (0.04 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 33 18.69 +/- 1.29 0.002% * 0.1022% (0.15 0.02 0.02) = 0.000% T HA ASP- 76 - QE LYS+ 66 21.34 +/- 0.72 0.001% * 0.1424% (0.21 0.02 0.02) = 0.000% T HA LEU 67 - HB2 ASP- 76 22.68 +/- 0.77 0.001% * 0.1708% (0.25 0.02 0.02) = 0.000% Distance limit 3.53 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 = 2.9, residual support = 36.2: * O T HB3 ASP- 76 - HB2 ASP- 76 1.75 +/- 0.00 99.915% * 95.3714% (0.87 2.90 36.17) = 100.000% kept HB2 GLU- 29 - QE LYS+ 33 7.33 +/- 1.87 0.068% * 0.0863% (0.11 0.02 0.02) = 0.000% QG GLN 90 - HB2 ASP- 76 9.84 +/- 1.87 0.006% * 0.1025% (0.14 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 66 8.93 +/- 0.99 0.007% * 0.0591% (0.08 0.02 0.02) = 0.000% HG3 MET 92 - HB2 ASP- 76 14.08 +/- 1.04 0.000% * 0.6569% (0.87 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 ASP- 76 14.73 +/- 0.87 0.000% * 0.5788% (0.76 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 33 11.27 +/- 1.13 0.002% * 0.0905% (0.12 0.02 0.02) = 0.000% HB2 MET 96 - HB2 ASP- 76 13.51 +/- 0.17 0.000% * 0.2583% (0.34 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 66 14.56 +/- 0.97 0.000% * 0.1561% (0.21 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 ASP- 76 21.36 +/- 0.26 0.000% * 0.7506% (0.99 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 33 14.93 +/- 0.89 0.000% * 0.0385% (0.05 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 ASP- 76 21.28 +/- 0.67 0.000% * 0.2842% (0.38 0.02 0.02) = 0.000% HG2 GLU- 100 - QE LYS+ 66 19.57 +/- 1.26 0.000% * 0.1261% (0.17 0.02 0.02) = 0.000% HB2 ASP- 105 - QE LYS+ 33 19.19 +/- 1.04 0.000% * 0.1120% (0.15 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 33 19.12 +/- 1.40 0.000% * 0.0980% (0.13 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 ASP- 76 25.48 +/- 0.49 0.000% * 0.6064% (0.80 0.02 0.02) = 0.000% HB2 MET 96 - QE LYS+ 66 17.39 +/- 0.71 0.000% * 0.0537% (0.07 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 66 22.61 +/- 0.83 0.000% * 0.1366% (0.18 0.02 0.02) = 0.000% T HB3 ASP- 76 - QE LYS+ 66 23.20 +/- 1.03 0.000% * 0.1366% (0.18 0.02 0.02) = 0.000% HB2 GLU- 29 - QE LYS+ 66 24.03 +/- 0.67 0.000% * 0.1203% (0.16 0.02 0.02) = 0.000% HG12 ILE 119 - QE LYS+ 33 21.59 +/- 1.59 0.000% * 0.0424% (0.06 0.02 0.02) = 0.000% HG3 MET 92 - QE LYS+ 33 26.49 +/- 1.23 0.000% * 0.0980% (0.13 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 33 20.07 +/- 1.66 0.000% * 0.0153% (0.02 0.02 0.02) = 0.000% QG GLN 90 - QE LYS+ 66 22.66 +/- 0.68 0.000% * 0.0213% (0.03 0.02 0.02) = 0.000% Distance limit 2.57 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 = 3.0, residual support = 36.2: * O T HA ASP- 76 - HB3 ASP- 76 2.72 +/- 0.20 100.000% * 99.8339% (0.87 3.00 36.17) = 100.000% kept T HA LEU 67 - HB3 ASP- 76 23.28 +/- 1.00 0.000% * 0.1661% (0.22 0.02 0.02) = 0.000% Distance limit 3.36 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 = 2.9, residual support = 36.2: * O T HB2 ASP- 76 - HB3 ASP- 76 1.75 +/- 0.00 97.721% * 98.4365% (0.87 2.90 36.17) = 99.988% kept HB2 ASP- 78 - HB3 ASP- 76 3.73 +/- 0.87 2.279% * 0.4924% (0.63 0.02 4.31) = 0.012% HB2 ASN 28 - HB3 ASP- 76 16.77 +/- 0.62 0.000% * 0.1046% (0.13 0.02 0.02) = 0.000% T QE LYS+ 33 - HB3 ASP- 76 19.12 +/- 1.40 0.000% * 0.1510% (0.19 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 76 26.11 +/- 0.81 0.000% * 0.6646% (0.85 0.02 0.02) = 0.000% T QE LYS+ 66 - HB3 ASP- 76 23.20 +/- 1.03 0.000% * 0.1510% (0.19 0.02 0.02) = 0.000% Distance limit 2.52 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 2.55 +/- 0.03 99.361% * 95.5113% (1.00 3.00 37.73) = 99.997% kept HA GLU- 79 - HA THR 77 6.23 +/- 0.27 0.481% * 0.4374% (0.69 0.02 0.02) = 0.002% HA SER 85 - HA THR 77 8.11 +/- 0.40 0.100% * 0.6367% (1.00 0.02 0.02) = 0.001% HA ASP- 44 - HA THR 77 9.57 +/- 0.17 0.036% * 0.6311% (0.99 0.02 0.02) = 0.000% HA ASP- 86 - HA THR 77 11.71 +/- 0.44 0.011% * 0.2390% (0.38 0.02 0.02) = 0.000% HA1 GLY 51 - HA THR 77 13.30 +/- 0.30 0.005% * 0.3099% (0.49 0.02 0.02) = 0.000% HA ALA 57 - HA THR 77 13.56 +/- 0.28 0.004% * 0.1418% (0.22 0.02 0.02) = 0.000% HA ILE 103 - HA THR 77 17.88 +/- 0.33 0.001% * 0.6241% (0.98 0.02 0.02) = 0.000% HA THR 39 - HA THR 77 23.98 +/- 0.25 0.000% * 0.3862% (0.61 0.02 0.02) = 0.000% HA GLU- 14 - HA THR 77 24.24 +/- 0.83 0.000% * 0.1965% (0.31 0.02 0.02) = 0.000% HA MET 11 - HA THR 77 32.13 +/- 2.30 0.000% * 0.6241% (0.98 0.02 0.02) = 0.000% HA ALA 12 - HA THR 77 29.20 +/- 2.10 0.000% * 0.2618% (0.41 0.02 0.02) = 0.000% Distance limit 2.92 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 2.41 +/- 0.05 99.957% * 98.6696% (1.00 3.00 37.73) = 100.000% kept QB ALA 88 - HA THR 77 9.46 +/- 0.30 0.028% * 0.5267% (0.80 0.02 0.02) = 0.000% QG2 THR 23 - HA THR 77 10.75 +/- 0.57 0.014% * 0.1829% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA THR 77 16.61 +/- 1.10 0.001% * 0.1015% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA THR 77 23.22 +/- 0.51 0.000% * 0.2244% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA THR 77 26.95 +/- 0.64 0.000% * 0.2949% (0.45 0.02 0.02) = 0.000% Distance limit 2.83 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 2.55 +/- 0.03 99.934% * 99.4058% (1.00 3.00 37.73) = 100.000% kept HD2 PRO 93 - HB THR 77 8.92 +/- 0.62 0.063% * 0.2971% (0.45 0.02 0.02) = 0.000% HB2 TRP 27 - HB THR 77 14.15 +/- 0.37 0.003% * 0.2971% (0.45 0.02 0.02) = 0.000% Distance limit 3.03 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 = 2.83, residual support = 37.7: * O T QG2 THR 77 - HB THR 77 2.14 +/- 0.01 99.985% * 98.5907% (1.00 2.83 37.73) = 100.000% kept QB ALA 88 - HB THR 77 9.70 +/- 0.41 0.012% * 0.5580% (0.80 0.02 0.02) = 0.000% T QG2 THR 23 - HB THR 77 12.62 +/- 0.60 0.003% * 0.1937% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB THR 77 15.65 +/- 1.18 0.001% * 0.1075% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB THR 77 25.06 +/- 0.48 0.000% * 0.2377% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB THR 77 29.10 +/- 0.64 0.000% * 0.3124% (0.45 0.02 0.02) = 0.000% Distance limit 2.89 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 2.41 +/- 0.05 99.519% * 99.4058% (1.00 3.00 37.73) = 99.999% kept HD2 PRO 93 - QG2 THR 77 6.00 +/- 0.42 0.472% * 0.2971% (0.45 0.02 0.02) = 0.001% HB2 TRP 27 - QG2 THR 77 11.28 +/- 0.34 0.010% * 0.2971% (0.45 0.02 0.02) = 0.000% Distance limit 2.99 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 = 2.83, residual support = 37.7: * O T HB THR 77 - QG2 THR 77 2.14 +/- 0.01 99.763% * 95.2540% (1.00 2.83 37.73) = 99.999% kept HA ASP- 44 - QG2 THR 77 6.93 +/- 0.18 0.089% * 0.6673% (0.99 0.02 0.02) = 0.001% HA SER 85 - QG2 THR 77 7.81 +/- 0.47 0.047% * 0.6732% (1.00 0.02 0.02) = 0.000% HA GLU- 79 - QG2 THR 77 7.39 +/- 0.12 0.060% * 0.4625% (0.69 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 THR 77 8.94 +/- 0.20 0.019% * 0.3277% (0.49 0.02 0.02) = 0.000% HA ALA 57 - QG2 THR 77 9.40 +/- 0.27 0.014% * 0.1499% (0.22 0.02 0.02) = 0.000% HA ASP- 86 - QG2 THR 77 10.98 +/- 0.44 0.006% * 0.2527% (0.38 0.02 0.02) = 0.000% HA ILE 103 - QG2 THR 77 14.76 +/- 0.30 0.001% * 0.6599% (0.98 0.02 0.02) = 0.000% HA THR 39 - QG2 THR 77 19.98 +/- 0.24 0.000% * 0.4083% (0.61 0.02 0.02) = 0.000% HA GLU- 14 - QG2 THR 77 20.31 +/- 0.67 0.000% * 0.2078% (0.31 0.02 0.02) = 0.000% HA MET 11 - QG2 THR 77 27.20 +/- 1.80 0.000% * 0.6599% (0.98 0.02 0.02) = 0.000% HA ALA 12 - QG2 THR 77 24.70 +/- 1.61 0.000% * 0.2768% (0.41 0.02 0.02) = 0.000% Distance limit 2.83 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 = 3.28, residual support = 38.5: * O T HB2 ASP- 78 - HA ASP- 78 2.97 +/- 0.09 98.696% * 98.1554% (1.00 3.28 38.52) = 99.994% kept HB2 ASP- 76 - HA ASP- 78 6.20 +/- 0.32 1.291% * 0.4350% (0.73 0.02 4.31) = 0.006% HB2 ASP- 86 - HA ASP- 78 13.71 +/- 0.71 0.011% * 0.1186% (0.20 0.02 0.02) = 0.000% HB2 ASN 28 - HA ASP- 78 19.06 +/- 0.53 0.001% * 0.3152% (0.53 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 78 22.72 +/- 1.35 0.001% * 0.3876% (0.65 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 78 22.19 +/- 1.03 0.001% * 0.2248% (0.38 0.02 0.02) = 0.000% HB2 ASN 69 - HA ASP- 78 30.51 +/- 0.51 0.000% * 0.3634% (0.61 0.02 0.02) = 0.000% Distance limit 3.45 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 = 38.5: * O T HB3 ASP- 78 - HA ASP- 78 2.73 +/- 0.13 99.935% * 98.9028% (1.00 2.31 38.52) = 100.000% kept QB CYS 50 - HA ASP- 78 9.95 +/- 0.29 0.046% * 0.2920% (0.34 0.02 0.02) = 0.000% QE LYS+ 74 - HA ASP- 78 11.84 +/- 1.20 0.019% * 0.3213% (0.38 0.02 0.02) = 0.000% HB3 HIS 122 - HA ASP- 78 27.38 +/- 0.78 0.000% * 0.3519% (0.41 0.02 0.02) = 0.000% QE LYS+ 121 - HA ASP- 78 26.21 +/- 0.80 0.000% * 0.1321% (0.15 0.02 0.02) = 0.000% Distance limit 3.86 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 = 3.28, residual support = 38.5: * O T HA ASP- 78 - HB2 ASP- 78 2.97 +/- 0.09 99.658% * 98.8837% (1.00 3.28 38.52) = 99.999% kept HA LEU 80 - HB2 ASP- 78 8.16 +/- 0.25 0.240% * 0.2938% (0.49 0.02 1.57) = 0.001% HA THR 23 - HB2 ASP- 78 10.09 +/- 0.92 0.077% * 0.5235% (0.87 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 78 12.30 +/- 1.23 0.025% * 0.2059% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HB2 ASP- 78 24.75 +/- 0.30 0.000% * 0.0931% (0.15 0.02 0.02) = 0.000% Distance limit 3.58 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 = 2.67, residual support = 38.5: * O T HB3 ASP- 78 - HB2 ASP- 78 1.75 +/- 0.00 99.992% * 99.0481% (1.00 2.67 38.52) = 100.000% kept QB CYS 50 - HB2 ASP- 78 9.07 +/- 0.70 0.006% * 0.2533% (0.34 0.02 0.02) = 0.000% QE LYS+ 74 - HB2 ASP- 78 10.90 +/- 0.98 0.002% * 0.2787% (0.38 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 ASP- 78 27.21 +/- 0.72 0.000% * 0.3053% (0.41 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 ASP- 78 26.79 +/- 0.81 0.000% * 0.1146% (0.15 0.02 0.02) = 0.000% Distance limit 2.47 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 = 38.5: * O T HA ASP- 78 - HB3 ASP- 78 2.73 +/- 0.13 99.858% * 98.4244% (1.00 2.31 38.52) = 99.999% kept HA LEU 80 - HB3 ASP- 78 9.01 +/- 0.68 0.112% * 0.4146% (0.49 0.02 1.57) = 0.000% HA THR 23 - HB3 ASP- 78 11.18 +/- 0.32 0.022% * 0.7389% (0.87 0.02 0.02) = 0.000% HB THR 23 - HB3 ASP- 78 13.44 +/- 0.68 0.008% * 0.2906% (0.34 0.02 0.02) = 0.000% HA ASP- 105 - HB3 ASP- 78 24.39 +/- 0.34 0.000% * 0.1314% (0.15 0.02 0.02) = 0.000% Distance limit 3.38 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 = 2.67, residual support = 38.5: * O T HB2 ASP- 78 - HB3 ASP- 78 1.75 +/- 0.00 99.780% * 97.7438% (1.00 2.67 38.52) = 99.999% kept HB2 ASP- 76 - HB3 ASP- 78 4.97 +/- 0.41 0.219% * 0.5321% (0.73 0.02 4.31) = 0.001% HB2 ASP- 86 - HB3 ASP- 78 15.45 +/- 0.52 0.000% * 0.1450% (0.20 0.02 0.02) = 0.000% HB2 ASN 28 - HB3 ASP- 78 19.60 +/- 0.46 0.000% * 0.3855% (0.53 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 78 22.39 +/- 1.25 0.000% * 0.4741% (0.65 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 78 20.59 +/- 1.11 0.000% * 0.2750% (0.38 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 ASP- 78 29.76 +/- 0.42 0.000% * 0.4445% (0.61 0.02 0.02) = 0.000% Distance limit 2.44 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 = 4.3, residual support = 55.1: * O T HB2 GLU- 79 - HA GLU- 79 2.86 +/- 0.11 99.982% * 97.9149% (1.00 4.30 55.14) = 100.000% kept HG2 MET 92 - HA GLU- 79 15.98 +/- 1.45 0.005% * 0.4396% (0.97 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 79 14.19 +/- 0.71 0.007% * 0.2763% (0.61 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 79 15.56 +/- 0.66 0.004% * 0.3647% (0.80 0.02 0.02) = 0.000% QG GLU- 114 - HA GLU- 79 20.93 +/- 0.69 0.001% * 0.4514% (0.99 0.02 0.02) = 0.000% T HG3 GLU- 36 - HA GLU- 79 26.90 +/- 0.56 0.000% * 0.4396% (0.97 0.02 0.02) = 0.000% T QB MET 11 - HA GLU- 79 28.21 +/- 2.69 0.000% * 0.1136% (0.25 0.02 0.02) = 0.000% Distance limit 3.47 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 = 55.1: * O T QG GLU- 79 - HA GLU- 79 2.46 +/- 0.16 99.999% * 98.5849% (1.00 3.48 55.14) = 100.000% kept QG GLN 32 - HA GLU- 79 18.32 +/- 1.33 0.001% * 0.4911% (0.87 0.02 0.02) = 0.000% HB VAL 107 - HA GLU- 79 20.14 +/- 0.59 0.000% * 0.1748% (0.31 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLU- 79 22.25 +/- 0.34 0.000% * 0.1748% (0.31 0.02 0.02) = 0.000% HB2 GLU- 100 - HA GLU- 79 26.57 +/- 0.66 0.000% * 0.3206% (0.57 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 79 28.22 +/- 0.53 0.000% * 0.2539% (0.45 0.02 0.02) = 0.000% Distance limit 2.95 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 = 4.3, residual support = 55.1: * O T HA GLU- 79 - HB2 GLU- 79 2.86 +/- 0.11 99.701% * 97.2974% (1.00 4.30 55.14) = 99.999% kept HB THR 77 - HB2 GLU- 79 7.82 +/- 0.41 0.257% * 0.3109% (0.69 0.02 0.02) = 0.001% HA SER 85 - HB2 GLU- 79 12.28 +/- 0.51 0.017% * 0.3109% (0.69 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLU- 79 12.44 +/- 0.90 0.017% * 0.2745% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLU- 79 16.18 +/- 0.70 0.003% * 0.4281% (0.95 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLU- 79 15.63 +/- 0.78 0.004% * 0.3109% (0.69 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLU- 79 20.77 +/- 1.00 0.001% * 0.3624% (0.80 0.02 0.02) = 0.000% HA THR 39 - HB2 GLU- 79 24.32 +/- 0.87 0.000% * 0.4486% (0.99 0.02 0.02) = 0.000% HA MET 11 - HB2 GLU- 79 28.74 +/- 2.73 0.000% * 0.2562% (0.57 0.02 0.02) = 0.000% Distance limit 3.66 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 = 3.46, residual support = 55.1: * O T QG GLU- 79 - HB2 GLU- 79 2.37 +/- 0.09 99.999% * 98.5765% (1.00 3.46 55.14) = 100.000% kept QG GLN 32 - HB2 GLU- 79 17.67 +/- 1.40 0.001% * 0.4941% (0.87 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLU- 79 18.91 +/- 1.12 0.000% * 0.1758% (0.31 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLU- 79 20.92 +/- 0.96 0.000% * 0.1758% (0.31 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLU- 79 25.68 +/- 1.03 0.000% * 0.3225% (0.57 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLU- 79 26.74 +/- 1.04 0.000% * 0.2554% (0.45 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.02 A, kept. Peak 937 (4.27, 2.38, 37.37 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.48, residual support = 55.1: * O T HA GLU- 79 - QG GLU- 79 2.46 +/- 0.16 99.919% * 96.6842% (1.00 3.48 55.14) = 100.000% kept HB THR 77 - QG GLU- 79 8.75 +/- 0.39 0.060% * 0.3814% (0.69 0.02 0.02) = 0.000% HA SER 85 - QG GLU- 79 11.61 +/- 0.37 0.010% * 0.3814% (0.69 0.02 0.02) = 0.000% HA ASP- 44 - QG GLU- 79 12.75 +/- 1.06 0.007% * 0.3368% (0.61 0.02 0.02) = 0.000% HA1 GLY 51 - QG GLU- 79 16.34 +/- 0.98 0.002% * 0.5253% (0.95 0.02 0.02) = 0.000% HA ALA 57 - QG GLU- 79 15.81 +/- 1.13 0.002% * 0.3814% (0.69 0.02 0.02) = 0.000% HA ILE 103 - QG GLU- 79 19.40 +/- 1.01 0.000% * 0.4446% (0.80 0.02 0.02) = 0.000% HA THR 39 - QG GLU- 79 22.22 +/- 1.16 0.000% * 0.5504% (0.99 0.02 0.02) = 0.000% HA MET 11 - QG GLU- 79 25.45 +/- 2.80 0.000% * 0.3144% (0.57 0.02 0.02) = 0.000% Distance limit 3.31 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 = 3.46, residual support = 55.1: * O T HB2 GLU- 79 - QG GLU- 79 2.37 +/- 0.09 99.986% * 97.4230% (1.00 3.46 55.14) = 100.000% kept HG3 GLU- 25 - QG GLU- 79 11.27 +/- 1.11 0.010% * 0.3414% (0.61 0.02 0.02) = 0.000% HG2 MET 92 - QG GLU- 79 15.72 +/- 1.26 0.002% * 0.5433% (0.97 0.02 0.02) = 0.000% HG2 PRO 52 - QG GLU- 79 15.21 +/- 0.93 0.002% * 0.4508% (0.80 0.02 0.02) = 0.000% QG GLU- 114 - QG GLU- 79 19.49 +/- 1.03 0.000% * 0.5579% (0.99 0.02 0.02) = 0.000% HG3 GLU- 36 - QG GLU- 79 22.66 +/- 1.03 0.000% * 0.5433% (0.97 0.02 0.02) = 0.000% QB MET 11 - QG GLU- 79 23.39 +/- 2.48 0.000% * 0.1404% (0.25 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.02 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 = 5.18, residual support = 81.7: * T QD1 LEU 80 - HA LEU 80 3.04 +/- 0.72 99.702% * 98.1899% (0.65 5.18 81.74) = 99.999% kept QD1 LEU 73 - HA LEU 80 9.93 +/- 0.88 0.185% * 0.2000% (0.34 0.02 0.02) = 0.000% QG2 VAL 41 - HA LEU 80 12.13 +/- 0.89 0.053% * 0.4897% (0.84 0.02 0.02) = 0.000% T QD2 LEU 98 - HA LEU 80 12.04 +/- 0.82 0.053% * 0.3793% (0.65 0.02 0.02) = 0.000% QD2 LEU 63 - HA LEU 80 19.35 +/- 0.70 0.003% * 0.5412% (0.92 0.02 0.02) = 0.000% QD1 LEU 63 - HA LEU 80 17.25 +/- 0.66 0.005% * 0.2000% (0.34 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.04 A, kept. Peak 943 (4.81, 1.41, 40.36 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.12, residual support = 81.7: * O HA LEU 80 - HB2 LEU 80 2.69 +/- 0.30 98.118% * 98.8351% (1.00 5.12 81.74) = 99.994% kept HA THR 23 - HB2 LEU 80 5.63 +/- 0.75 1.526% * 0.3092% (0.80 0.02 7.45) = 0.005% HB THR 23 - HB2 LEU 80 7.88 +/- 0.79 0.182% * 0.3727% (0.97 0.02 7.45) = 0.001% HA ASP- 78 - HB2 LEU 80 8.43 +/- 0.70 0.174% * 0.1880% (0.49 0.02 1.57) = 0.000% HA ASP- 105 - HB2 LEU 80 19.69 +/- 1.10 0.001% * 0.2951% (0.76 0.02 0.02) = 0.000% Distance limit 3.58 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 = 4.7, residual support = 81.7: * O T QD1 LEU 80 - HB2 LEU 80 2.64 +/- 0.30 99.783% * 98.0110% (0.65 4.70 81.74) = 99.999% kept QD1 LEU 73 - HB2 LEU 80 8.50 +/- 0.91 0.140% * 0.2197% (0.34 0.02 0.02) = 0.000% T QG2 VAL 41 - HB2 LEU 80 10.52 +/- 0.91 0.035% * 0.5381% (0.84 0.02 0.02) = 0.000% T QD2 LEU 98 - HB2 LEU 80 10.33 +/- 0.94 0.036% * 0.4168% (0.65 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 LEU 80 17.50 +/- 1.14 0.002% * 0.5947% (0.92 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 LEU 80 15.41 +/- 1.17 0.004% * 0.2197% (0.34 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.02 A, kept. Peak 946 (4.81, 0.56, 25.66 ppm): 10 chemical-shift based assignments, quality = 0.627, support = 4.66, residual support = 70.1: * T HA LEU 80 - QD1 LEU 80 3.04 +/- 0.72 57.956% * 76.5254% (0.65 5.18 81.74) = 84.321% kept HA THR 23 - QD1 LEU 80 3.54 +/- 0.92 37.197% * 22.1390% (0.52 1.87 7.45) = 15.657% kept HB THR 23 - QD1 LEU 80 5.25 +/- 0.91 3.441% * 0.2853% (0.62 0.02 7.45) = 0.019% HA ASP- 105 - QD2 LEU 98 7.46 +/- 0.85 0.752% * 0.1295% (0.28 0.02 4.88) = 0.002% HA ASP- 78 - QD1 LEU 80 7.80 +/- 1.25 0.585% * 0.1439% (0.31 0.02 1.57) = 0.002% T HA LEU 80 - QD2 LEU 98 12.04 +/- 0.82 0.029% * 0.1694% (0.37 0.02 0.02) = 0.000% HA THR 23 - QD2 LEU 98 12.80 +/- 0.85 0.018% * 0.1357% (0.30 0.02 0.02) = 0.000% HB THR 23 - QD2 LEU 98 13.50 +/- 1.06 0.012% * 0.1635% (0.36 0.02 0.02) = 0.000% HA ASP- 105 - QD1 LEU 80 16.83 +/- 1.45 0.004% * 0.2259% (0.49 0.02 0.02) = 0.000% HA ASP- 78 - QD2 LEU 98 15.57 +/- 0.49 0.005% * 0.0825% (0.18 0.02 0.02) = 0.000% Distance limit 3.47 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 = 100.8: * O T QB LYS+ 81 - HA LYS+ 81 2.38 +/- 0.06 99.445% * 96.6148% (1.00 4.97 100.85) = 99.998% kept HB3 GLN 90 - HA LYS+ 81 6.02 +/- 1.08 0.543% * 0.3850% (0.99 0.02 0.02) = 0.002% QB LYS+ 106 - HA LYS+ 81 14.17 +/- 0.45 0.002% * 0.3876% (1.00 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 81 12.44 +/- 0.73 0.005% * 0.0969% (0.25 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 81 15.69 +/- 0.74 0.001% * 0.1458% (0.38 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 81 17.60 +/- 0.47 0.001% * 0.2821% (0.73 0.02 0.02) = 0.000% HB ILE 103 - HA LYS+ 81 18.08 +/- 0.45 0.001% * 0.3244% (0.84 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 81 19.10 +/- 0.61 0.000% * 0.3749% (0.97 0.02 0.02) = 0.000% HB3 ASP- 105 - HA LYS+ 81 20.11 +/- 0.44 0.000% * 0.3483% (0.90 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HA LYS+ 81 21.18 +/- 0.60 0.000% * 0.3369% (0.87 0.02 0.02) = 0.000% T HB3 PRO 52 - HA LYS+ 81 16.52 +/- 0.62 0.001% * 0.0599% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 81 27.13 +/- 0.60 0.000% * 0.2199% (0.57 0.02 0.02) = 0.000% T HG3 PRO 68 - HA LYS+ 81 29.30 +/- 0.97 0.000% * 0.3110% (0.80 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 81 23.90 +/- 0.34 0.000% * 0.0526% (0.14 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 81 29.57 +/- 0.65 0.000% * 0.0599% (0.15 0.02 0.02) = 0.000% Distance limit 2.77 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 = 4.15, residual support = 100.9: * O T QG LYS+ 81 - HA LYS+ 81 2.33 +/- 0.11 99.996% * 98.9297% (1.00 4.15 100.85) = 100.000% kept T HG2 LYS+ 106 - HA LYS+ 81 17.24 +/- 1.36 0.001% * 0.4721% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 81 13.53 +/- 0.78 0.003% * 0.1060% (0.22 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 81 21.01 +/- 0.58 0.000% * 0.3979% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 81 19.38 +/- 0.64 0.000% * 0.0943% (0.20 0.02 0.02) = 0.000% Distance limit 3.02 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 = 100.8: * T QD LYS+ 81 - HA LYS+ 81 3.83 +/- 0.55 99.818% * 98.6028% (1.00 3.44 100.85) = 99.999% kept HB VAL 43 - HA LYS+ 81 11.44 +/- 0.39 0.177% * 0.5682% (0.99 0.02 0.02) = 0.001% HB2 LYS+ 99 - HA LYS+ 81 22.31 +/- 0.57 0.003% * 0.5720% (1.00 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 81 23.43 +/- 0.68 0.002% * 0.2570% (0.45 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 953 (3.11, 4.10, 60.05 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.44, residual support = 100.9: * T QE LYS+ 81 - HA LYS+ 81 3.42 +/- 0.46 99.977% * 99.8983% (1.00 3.44 100.85) = 100.000% kept HB3 TRP 49 - HA LYS+ 81 14.62 +/- 0.57 0.023% * 0.1017% (0.18 0.02 0.02) = 0.000% Distance limit 5.09 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 = 100.9: * O T HA LYS+ 81 - QB LYS+ 81 2.38 +/- 0.06 99.912% * 98.6830% (1.00 4.97 100.85) = 100.000% kept T HA ARG+ 54 - HB3 PRO 52 7.81 +/- 0.02 0.081% * 0.0294% (0.07 0.02 0.02) = 0.000% HA ASN 28 - QB LYS+ 81 14.07 +/- 0.55 0.002% * 0.0695% (0.18 0.02 0.02) = 0.000% T HA ARG+ 54 - QB LYS+ 81 20.24 +/- 0.59 0.000% * 0.2567% (0.65 0.02 0.02) = 0.000% T HA LYS+ 81 - HB3 PRO 52 16.52 +/- 0.62 0.001% * 0.0455% (0.11 0.02 0.02) = 0.000% HA GLU- 36 - QB LYS+ 81 24.91 +/- 0.65 0.000% * 0.3889% (0.98 0.02 0.02) = 0.000% T HA LEU 115 - HB3 PRO 52 13.58 +/- 0.47 0.003% * 0.0070% (0.02 0.02 0.02) = 0.000% T HA LEU 115 - QB LYS+ 81 20.62 +/- 0.50 0.000% * 0.0612% (0.15 0.02 0.02) = 0.000% HA ALA 124 - QB LYS+ 81 31.91 +/- 0.99 0.000% * 0.3032% (0.76 0.02 0.02) = 0.000% HA LYS+ 66 - QB LYS+ 81 27.11 +/- 0.33 0.000% * 0.0612% (0.15 0.02 0.02) = 0.000% HA ALA 124 - HB3 PRO 52 28.87 +/- 0.64 0.000% * 0.0348% (0.09 0.02 0.02) = 0.000% T HA LYS+ 66 - HB3 PRO 52 23.75 +/- 0.51 0.000% * 0.0070% (0.02 0.02 0.02) = 0.000% HA ASN 28 - HB3 PRO 52 25.78 +/- 0.50 0.000% * 0.0080% (0.02 0.02 0.02) = 0.000% HA GLU- 36 - HB3 PRO 52 34.46 +/- 0.43 0.000% * 0.0446% (0.11 0.02 0.02) = 0.000% Distance limit 3.02 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 = 4.47, residual support = 100.9: * O T QG LYS+ 81 - QB LYS+ 81 2.10 +/- 0.02 99.987% * 98.8416% (1.00 4.47 100.85) = 100.000% kept T HG2 LYS+ 106 - QB LYS+ 81 17.39 +/- 1.19 0.000% * 0.4383% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 81 13.96 +/- 0.70 0.001% * 0.0985% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB3 PRO 52 10.35 +/- 0.56 0.007% * 0.0100% (0.02 0.02 0.02) = 0.000% T QG LYS+ 81 - HB3 PRO 52 14.53 +/- 0.78 0.001% * 0.0507% (0.11 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 81 20.45 +/- 0.60 0.000% * 0.3694% (0.84 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 PRO 52 12.68 +/- 0.53 0.002% * 0.0113% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 81 19.04 +/- 0.73 0.000% * 0.0875% (0.20 0.02 0.02) = 0.000% T HG2 LYS+ 106 - HB3 PRO 52 18.51 +/- 0.74 0.000% * 0.0503% (0.11 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HB3 PRO 52 28.66 +/- 0.91 0.000% * 0.0424% (0.10 0.02 0.02) = 0.000% Distance limit 2.58 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 = 100.9: * O T QD LYS+ 81 - QB LYS+ 81 2.38 +/- 0.11 99.991% * 98.5099% (1.00 3.74 100.85) = 100.000% kept HB VAL 43 - QB LYS+ 81 12.49 +/- 0.32 0.005% * 0.5216% (0.99 0.02 0.02) = 0.000% T QD LYS+ 81 - HB3 PRO 52 14.53 +/- 1.35 0.003% * 0.0604% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB LYS+ 81 22.02 +/- 0.51 0.000% * 0.5251% (1.00 0.02 0.02) = 0.000% HB VAL 43 - HB3 PRO 52 16.49 +/- 0.36 0.001% * 0.0598% (0.11 0.02 0.02) = 0.000% HB3 GLN 17 - QB LYS+ 81 22.76 +/- 0.65 0.000% * 0.2359% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 52 26.02 +/- 0.68 0.000% * 0.0602% (0.11 0.02 0.02) = 0.000% HB3 GLN 17 - HB3 PRO 52 23.27 +/- 1.02 0.000% * 0.0271% (0.05 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.04 A, kept. Peak 958 (3.11, 1.87, 32.96 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.74, residual support = 100.9: * QE LYS+ 81 - QB LYS+ 81 2.18 +/- 0.27 99.973% * 99.8347% (1.00 3.74 100.85) = 100.000% kept HB3 TRP 49 - HB3 PRO 52 9.13 +/- 0.12 0.023% * 0.0107% (0.02 0.02 3.50) = 0.000% HB3 TRP 49 - QB LYS+ 81 13.34 +/- 0.63 0.003% * 0.0934% (0.18 0.02 0.02) = 0.000% QE LYS+ 81 - HB3 PRO 52 14.43 +/- 1.45 0.002% * 0.0612% (0.11 0.02 0.02) = 0.000% Distance limit 4.91 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 = 4.15, residual support = 100.9: * O T HA LYS+ 81 - QG LYS+ 81 2.33 +/- 0.11 99.904% * 97.3823% (1.00 4.15 100.85) = 100.000% kept HA GLU- 36 - HG2 LYS+ 33 8.73 +/- 0.45 0.039% * 0.2200% (0.47 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 33 8.87 +/- 0.26 0.036% * 0.0393% (0.08 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 106 10.24 +/- 0.51 0.015% * 0.0159% (0.03 0.02 0.02) = 0.000% HA ASN 28 - QG LYS+ 81 14.18 +/- 0.46 0.002% * 0.0821% (0.18 0.02 0.02) = 0.000% HA ARG+ 54 - QG LYS+ 81 18.42 +/- 0.60 0.000% * 0.3033% (0.65 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 106 17.24 +/- 1.36 0.001% * 0.1032% (0.22 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 LYS+ 33 21.01 +/- 0.58 0.000% * 0.2245% (0.48 0.02 0.02) = 0.000% HA GLU- 36 - QG LYS+ 81 24.94 +/- 0.56 0.000% * 0.4596% (0.98 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 106 19.37 +/- 1.04 0.000% * 0.0788% (0.17 0.02 0.02) = 0.000% HA LEU 115 - QG LYS+ 81 19.70 +/- 0.51 0.000% * 0.0723% (0.15 0.02 0.02) = 0.000% HA GLU- 36 - HG2 LYS+ 106 21.44 +/- 1.07 0.000% * 0.1011% (0.22 0.02 0.02) = 0.000% HA ASN 28 - HG2 LYS+ 106 16.96 +/- 1.74 0.001% * 0.0181% (0.04 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 33 18.39 +/- 1.38 0.000% * 0.0346% (0.07 0.02 0.02) = 0.000% HA ALA 124 - HG2 LYS+ 33 24.07 +/- 2.00 0.000% * 0.1716% (0.37 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 106 22.44 +/- 0.79 0.000% * 0.0667% (0.14 0.02 0.02) = 0.000% HA ALA 124 - QG LYS+ 81 31.13 +/- 1.01 0.000% * 0.3583% (0.76 0.02 0.02) = 0.000% HA ARG+ 54 - HG2 LYS+ 33 28.51 +/- 0.83 0.000% * 0.1452% (0.31 0.02 0.02) = 0.000% HA LEU 115 - HG2 LYS+ 33 22.92 +/- 1.29 0.000% * 0.0346% (0.07 0.02 0.02) = 0.000% HA LYS+ 66 - QG LYS+ 81 25.79 +/- 0.45 0.000% * 0.0723% (0.15 0.02 0.02) = 0.000% HA LYS+ 66 - HG2 LYS+ 106 20.48 +/- 0.83 0.000% * 0.0159% (0.03 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.793, support = 4.85, residual support = 119.0: * O T QB LYS+ 81 - QG LYS+ 81 2.10 +/- 0.02 45.347% * 52.4545% (1.00 4.47 100.85) = 65.169% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.23 +/- 0.02 31.630% * 30.7461% (0.46 5.67 159.82) = 26.643% kept O T QB LYS+ 106 - HG2 LYS+ 106 2.37 +/- 0.09 22.430% * 13.3207% (0.22 5.17 130.04) = 8.186% kept HB3 GLN 90 - QG LYS+ 81 6.11 +/- 1.16 0.120% * 0.2326% (0.99 0.02 0.02) = 0.001% HB ILE 103 - HG2 LYS+ 106 5.44 +/- 0.66 0.197% * 0.0431% (0.18 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 33 5.55 +/- 0.30 0.141% * 0.0422% (0.18 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 106 5.71 +/- 0.44 0.125% * 0.0463% (0.20 0.02 20.40) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 11.02 +/- 1.24 0.003% * 0.0636% (0.27 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 11.48 +/- 0.90 0.002% * 0.0585% (0.25 0.02 0.02) = 0.000% T QB LYS+ 106 - QG LYS+ 81 14.34 +/- 0.52 0.000% * 0.2342% (1.00 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 16.02 +/- 0.59 0.000% * 0.1704% (0.73 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 15.53 +/- 1.40 0.000% * 0.0900% (0.38 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 15.22 +/- 0.58 0.000% * 0.0881% (0.38 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 18.16 +/- 0.52 0.000% * 0.2265% (0.97 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 18.23 +/- 0.64 0.000% * 0.2036% (0.87 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 18.36 +/- 0.48 0.000% * 0.1960% (0.84 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 15.49 +/- 1.08 0.000% * 0.0512% (0.22 0.02 0.02) = 0.000% T HB3 PRO 52 - QG LYS+ 81 14.53 +/- 0.78 0.000% * 0.0362% (0.15 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 19.71 +/- 0.53 0.000% * 0.2105% (0.90 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 18.07 +/- 1.05 0.000% * 0.1121% (0.48 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 18.25 +/- 1.44 0.000% * 0.1008% (0.43 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 15.40 +/- 0.72 0.000% * 0.0375% (0.16 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 18.10 +/- 1.13 0.000% * 0.0939% (0.40 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 17.39 +/- 1.19 0.000% * 0.0516% (0.22 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 14.38 +/- 0.94 0.000% * 0.0129% (0.05 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 20.45 +/- 0.60 0.000% * 0.1124% (0.48 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 18.32 +/- 1.23 0.000% * 0.0498% (0.21 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 17.13 +/- 1.62 0.000% * 0.0194% (0.08 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 18.49 +/- 1.35 0.000% * 0.0292% (0.12 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 21.27 +/- 1.82 0.000% * 0.0413% (0.18 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 24.74 +/- 0.93 0.000% * 0.1114% (0.47 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 27.24 +/- 0.86 0.000% * 0.1879% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 26.00 +/- 0.45 0.000% * 0.1329% (0.57 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 24.94 +/- 0.96 0.000% * 0.0816% (0.35 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 21.68 +/- 0.46 0.000% * 0.0318% (0.14 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 106 17.44 +/- 0.68 0.000% * 0.0080% (0.03 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 23.89 +/- 1.01 0.000% * 0.0448% (0.19 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 106 18.51 +/- 0.74 0.000% * 0.0080% (0.03 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 19.14 +/- 0.79 0.000% * 0.0070% (0.03 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 30.03 +/- 0.77 0.000% * 0.0975% (0.42 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 33 23.71 +/- 1.63 0.000% * 0.0173% (0.07 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 26.43 +/- 1.00 0.000% * 0.0280% (0.12 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 23.95 +/- 1.00 0.000% * 0.0152% (0.06 0.02 0.02) = 0.000% HG LEU 123 - QG LYS+ 81 27.56 +/- 0.63 0.000% * 0.0362% (0.15 0.02 0.02) = 0.000% T HB3 PRO 52 - HG2 LYS+ 33 28.66 +/- 0.91 0.000% * 0.0173% (0.07 0.02 0.02) = 0.000% Distance limit 2.50 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 = 3.69, residual support = 100.9: * O T QD LYS+ 81 - QG LYS+ 81 2.04 +/- 0.01 99.966% * 97.4411% (1.00 3.69 100.85) = 100.000% kept HB VAL 43 - HG2 LYS+ 106 9.32 +/- 1.54 0.022% * 0.1153% (0.22 0.02 0.02) = 0.000% HB VAL 43 - QG LYS+ 81 11.83 +/- 0.43 0.003% * 0.5241% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 106 10.80 +/- 0.80 0.005% * 0.1161% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG2 LYS+ 33 13.17 +/- 1.48 0.002% * 0.2526% (0.48 0.02 0.02) = 0.000% HB VAL 43 - HG2 LYS+ 33 13.65 +/- 0.91 0.001% * 0.2509% (0.47 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 33 13.75 +/- 1.07 0.001% * 0.1135% (0.21 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG LYS+ 81 21.86 +/- 0.54 0.000% * 0.5276% (1.00 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 106 18.45 +/- 1.54 0.000% * 0.1163% (0.22 0.02 0.02) = 0.000% HB3 GLN 17 - QG LYS+ 81 21.23 +/- 0.68 0.000% * 0.2371% (0.45 0.02 0.02) = 0.000% T QD LYS+ 81 - HG2 LYS+ 33 21.60 +/- 0.56 0.000% * 0.2532% (0.48 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 106 22.88 +/- 1.15 0.000% * 0.0522% (0.10 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 = 3.69, residual support = 100.9: * O QE LYS+ 81 - QG LYS+ 81 2.29 +/- 0.12 99.993% * 99.4622% (1.00 3.69 100.85) = 100.000% kept HB3 TRP 49 - QG LYS+ 81 11.60 +/- 0.62 0.006% * 0.0945% (0.18 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 106 17.63 +/- 1.39 0.001% * 0.1188% (0.22 0.02 0.02) = 0.000% QE LYS+ 81 - HG2 LYS+ 33 21.35 +/- 1.05 0.000% * 0.2584% (0.48 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 106 24.31 +/- 1.15 0.000% * 0.0208% (0.04 0.02 0.02) = 0.000% HB3 TRP 49 - HG2 LYS+ 33 29.66 +/- 0.52 0.000% * 0.0453% (0.08 0.02 0.02) = 0.000% Distance limit 4.04 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 = 100.9: * T HA LYS+ 81 - QD LYS+ 81 3.83 +/- 0.55 99.960% * 98.3559% (1.00 3.44 100.85) = 100.000% kept HA ARG+ 54 - QD LYS+ 81 18.65 +/- 0.95 0.009% * 0.3699% (0.65 0.02 0.02) = 0.000% HA ASN 28 - QD LYS+ 81 15.82 +/- 0.50 0.025% * 0.1001% (0.18 0.02 0.02) = 0.000% HA GLU- 36 - QD LYS+ 81 26.57 +/- 0.72 0.001% * 0.5605% (0.98 0.02 0.02) = 0.000% HA LEU 115 - QD LYS+ 81 20.60 +/- 1.21 0.005% * 0.0882% (0.15 0.02 0.02) = 0.000% HA ALA 124 - QD LYS+ 81 32.40 +/- 1.40 0.000% * 0.4370% (0.76 0.02 0.02) = 0.000% HA LYS+ 66 - QD LYS+ 81 27.07 +/- 0.59 0.001% * 0.0882% (0.15 0.02 0.02) = 0.000% Distance limit 4.32 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 = 100.8: * O T QB LYS+ 81 - QD LYS+ 81 2.38 +/- 0.11 98.086% * 95.5514% (1.00 3.74 100.85) = 99.990% kept HB3 GLN 90 - QD LYS+ 81 6.29 +/- 1.34 1.891% * 0.5059% (0.99 0.02 0.02) = 0.010% HB2 MET 92 - QD LYS+ 81 11.65 +/- 1.66 0.015% * 0.1273% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - QD LYS+ 81 15.26 +/- 1.11 0.002% * 0.5093% (1.00 0.02 0.02) = 0.000% HB ILE 56 - QD LYS+ 81 16.54 +/- 1.16 0.001% * 0.3707% (0.73 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 81 18.28 +/- 0.92 0.001% * 0.4428% (0.87 0.02 0.02) = 0.000% T HB3 PRO 52 - QD LYS+ 81 14.53 +/- 1.35 0.003% * 0.0788% (0.15 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 81 19.65 +/- 0.55 0.000% * 0.4926% (0.97 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 81 16.92 +/- 0.65 0.001% * 0.1916% (0.38 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 81 19.58 +/- 0.87 0.000% * 0.4264% (0.84 0.02 0.02) = 0.000% HB3 ASP- 105 - QD LYS+ 81 20.93 +/- 1.05 0.000% * 0.4578% (0.90 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 81 28.66 +/- 1.09 0.000% * 0.4087% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 81 27.60 +/- 0.87 0.000% * 0.2890% (0.57 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 81 22.49 +/- 0.91 0.000% * 0.0691% (0.14 0.02 0.02) = 0.000% HG LEU 123 - QD LYS+ 81 28.71 +/- 1.12 0.000% * 0.0788% (0.15 0.02 0.02) = 0.000% Distance limit 2.49 A violated in 0 structures by 0.00 A, kept. Peak 966 (1.56, 1.77, 29.62 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.69, residual support = 100.9: * O T QG LYS+ 81 - QD LYS+ 81 2.04 +/- 0.01 99.998% * 98.7953% (1.00 3.69 100.85) = 100.000% kept HD3 LYS+ 74 - QD LYS+ 81 13.31 +/- 0.75 0.001% * 0.1194% (0.22 0.02 0.02) = 0.000% T HG2 LYS+ 106 - QD LYS+ 81 18.45 +/- 1.54 0.000% * 0.5314% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 81 21.60 +/- 0.56 0.000% * 0.4478% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 81 18.85 +/- 1.19 0.000% * 0.1061% (0.20 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 = 100.9: * O QE LYS+ 81 - QD LYS+ 81 2.09 +/- 0.02 99.995% * 99.8834% (1.00 3.00 100.85) = 100.000% kept HB3 TRP 49 - QD LYS+ 81 11.03 +/- 0.67 0.005% * 0.1166% (0.18 0.02 0.02) = 0.000% Distance limit 3.41 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 = 100.9: * T HA LYS+ 81 - QE LYS+ 81 3.42 +/- 0.46 99.973% * 98.3559% (1.00 3.44 100.85) = 100.000% kept HA ASN 28 - QE LYS+ 81 15.43 +/- 0.99 0.019% * 0.1001% (0.18 0.02 0.02) = 0.000% HA ARG+ 54 - QE LYS+ 81 18.77 +/- 0.93 0.004% * 0.3699% (0.65 0.02 0.02) = 0.000% HA GLU- 36 - QE LYS+ 81 26.11 +/- 0.86 0.001% * 0.5605% (0.98 0.02 0.02) = 0.000% HA LEU 115 - QE LYS+ 81 20.07 +/- 1.31 0.003% * 0.0882% (0.15 0.02 0.02) = 0.000% HA ALA 124 - QE LYS+ 81 31.85 +/- 1.18 0.000% * 0.4370% (0.76 0.02 0.02) = 0.000% HA LYS+ 66 - QE LYS+ 81 26.83 +/- 0.76 0.001% * 0.0882% (0.15 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 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 = 33.4: * O T HB2 SER 82 - HA SER 82 2.66 +/- 0.11 99.039% * 94.1983% (0.95 2.96 33.37) = 99.998% kept HA GLU- 29 - HA GLU- 25 6.01 +/- 0.29 0.804% * 0.1892% (0.28 0.02 0.16) = 0.002% HA ALA 88 - HA SER 82 9.00 +/- 0.15 0.068% * 0.5147% (0.76 0.02 0.02) = 0.000% T HB2 SER 82 - HA GLU- 25 9.98 +/- 0.95 0.047% * 0.2064% (0.31 0.02 0.02) = 0.000% HA GLN 32 - HA GLU- 25 10.59 +/- 0.36 0.026% * 0.1584% (0.24 0.02 0.02) = 0.000% HA LYS+ 33 - HA GLU- 25 13.09 +/- 0.26 0.007% * 0.1584% (0.24 0.02 0.02) = 0.000% T HA SER 48 - HA SER 82 16.68 +/- 0.84 0.002% * 0.6371% (0.95 0.02 0.02) = 0.000% HA GLU- 29 - HA SER 82 17.16 +/- 0.70 0.001% * 0.5842% (0.87 0.02 0.02) = 0.000% HA GLN 32 - HA SER 82 19.58 +/- 0.72 0.001% * 0.4891% (0.73 0.02 0.02) = 0.000% HA VAL 18 - HA GLU- 25 17.33 +/- 0.44 0.001% * 0.1957% (0.29 0.02 0.02) = 0.000% HD2 PRO 52 - HA SER 82 19.59 +/- 0.54 0.001% * 0.3543% (0.53 0.02 0.02) = 0.000% HA VAL 18 - HA SER 82 21.54 +/- 0.45 0.000% * 0.6040% (0.90 0.02 0.02) = 0.000% HA ALA 88 - HA GLU- 25 17.99 +/- 0.36 0.001% * 0.1667% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HA SER 82 22.80 +/- 0.71 0.000% * 0.4891% (0.73 0.02 0.02) = 0.000% T HA SER 48 - HA GLU- 25 20.69 +/- 0.68 0.000% * 0.2064% (0.31 0.02 0.02) = 0.000% T HA VAL 70 - HA GLU- 25 19.61 +/- 0.51 0.001% * 0.0897% (0.13 0.02 0.02) = 0.000% T HA VAL 70 - HA SER 82 25.06 +/- 0.46 0.000% * 0.2769% (0.41 0.02 0.02) = 0.000% HA GLN 116 - HA SER 82 28.51 +/- 0.30 0.000% * 0.2769% (0.41 0.02 0.02) = 0.000% HD2 PRO 52 - HA GLU- 25 25.27 +/- 0.52 0.000% * 0.1148% (0.17 0.02 0.02) = 0.000% HA GLN 116 - HA GLU- 25 30.41 +/- 0.47 0.000% * 0.0897% (0.13 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 976 (3.85, 4.20, 61.23 ppm): 18 chemical-shift based assignments, quality = 1.0, support = 2.0, residual support = 33.4: * O T HB3 SER 82 - HA SER 82 2.98 +/- 0.11 99.716% * 93.7438% (1.00 2.00 33.37) = 99.999% kept T HB3 SER 82 - HA GLU- 25 9.46 +/- 0.80 0.116% * 0.3037% (0.32 0.02 0.02) = 0.000% HA ILE 89 - HA SER 82 10.64 +/- 0.37 0.051% * 0.6439% (0.69 0.02 0.02) = 0.000% HA GLN 30 - HA GLU- 25 9.41 +/- 0.13 0.103% * 0.1719% (0.18 0.02 0.02) = 0.000% HA GLN 30 - HA SER 82 18.82 +/- 0.77 0.002% * 0.5307% (0.57 0.02 0.02) = 0.000% HB THR 39 - HA GLU- 25 16.95 +/- 0.59 0.003% * 0.2536% (0.27 0.02 0.02) = 0.000% HD3 PRO 52 - HA SER 82 19.83 +/- 0.65 0.001% * 0.6064% (0.65 0.02 0.02) = 0.000% HB3 SER 37 - HA GLU- 25 16.68 +/- 0.20 0.003% * 0.2086% (0.22 0.02 0.02) = 0.000% HA ILE 89 - HA GLU- 25 18.23 +/- 0.39 0.002% * 0.2086% (0.22 0.02 0.02) = 0.000% QB SER 13 - HA GLU- 25 19.97 +/- 2.14 0.001% * 0.2634% (0.28 0.02 0.02) = 0.000% HB THR 39 - HA SER 82 23.82 +/- 0.53 0.000% * 0.7830% (0.84 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 82 24.83 +/- 0.74 0.000% * 0.6439% (0.69 0.02 0.02) = 0.000% QB SER 13 - HA SER 82 27.85 +/- 1.71 0.000% * 0.8132% (0.87 0.02 0.02) = 0.000% T HB2 CYS 53 - HA SER 82 22.12 +/- 0.80 0.001% * 0.1855% (0.20 0.02 0.02) = 0.000% HB THR 118 - HA SER 82 24.32 +/- 0.28 0.000% * 0.2893% (0.31 0.02 0.02) = 0.000% HD3 PRO 52 - HA GLU- 25 25.94 +/- 0.78 0.000% * 0.1964% (0.21 0.02 0.02) = 0.000% HB THR 118 - HA GLU- 25 26.19 +/- 0.44 0.000% * 0.0937% (0.10 0.02 0.02) = 0.000% T HB2 CYS 53 - HA GLU- 25 25.37 +/- 0.60 0.000% * 0.0601% (0.06 0.02 0.02) = 0.000% Distance limit 3.33 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 = 33.4: * O T HA SER 82 - HB2 SER 82 2.66 +/- 0.11 99.895% * 97.6118% (0.95 2.96 33.37) = 100.000% kept T HA GLU- 25 - HB2 SER 82 9.98 +/- 0.95 0.047% * 0.4004% (0.57 0.02 0.02) = 0.000% HA CYS 53 - HA SER 48 10.13 +/- 0.12 0.034% * 0.0635% (0.09 0.02 0.02) = 0.000% HA ILE 19 - HA VAL 70 12.48 +/- 0.29 0.010% * 0.0860% (0.12 0.02 0.02) = 0.000% T HA SER 82 - HA SER 48 16.68 +/- 0.84 0.002% * 0.3625% (0.52 0.02 0.02) = 0.000% HA ASP- 62 - HA VAL 70 13.15 +/- 0.28 0.007% * 0.0637% (0.09 0.02 0.02) = 0.000% HA ILE 19 - HA SER 48 15.91 +/- 0.53 0.002% * 0.1360% (0.19 0.02 0.02) = 0.000% HA ILE 19 - HB2 SER 82 19.91 +/- 0.88 0.001% * 0.2478% (0.36 0.02 0.02) = 0.000% T HA GLU- 25 - HA SER 48 20.69 +/- 0.68 0.000% * 0.2199% (0.32 0.02 0.02) = 0.000% T HA GLU- 25 - HA VAL 70 19.61 +/- 0.51 0.001% * 0.1390% (0.20 0.02 0.02) = 0.000% HA ASP- 62 - HA SER 48 20.47 +/- 0.52 0.001% * 0.1008% (0.14 0.02 0.02) = 0.000% T HA SER 82 - HA VAL 70 25.06 +/- 0.46 0.000% * 0.2292% (0.33 0.02 0.02) = 0.000% HA CYS 53 - HB2 SER 82 22.58 +/- 0.53 0.000% * 0.1156% (0.17 0.02 0.02) = 0.000% HA CYS 53 - HA VAL 70 21.53 +/- 0.23 0.000% * 0.0401% (0.06 0.02 0.02) = 0.000% HA ASP- 62 - HB2 SER 82 28.73 +/- 0.56 0.000% * 0.1836% (0.26 0.02 0.02) = 0.000% Distance limit 3.02 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 = 2.37, residual support = 33.4: * O T HB3 SER 82 - HB2 SER 82 1.75 +/- 0.00 99.410% * 92.2275% (0.95 2.37 33.37) = 99.999% kept HB THR 39 - HA VAL 70 4.24 +/- 0.29 0.547% * 0.2256% (0.27 0.02 0.02) = 0.001% T HB3 SER 37 - HA VAL 70 7.13 +/- 0.30 0.023% * 0.1855% (0.23 0.02 0.02) = 0.000% T HD3 PRO 52 - HA SER 48 8.36 +/- 0.51 0.009% * 0.2763% (0.34 0.02 0.02) = 0.000% HB2 CYS 53 - HA SER 48 8.74 +/- 0.37 0.007% * 0.0845% (0.10 0.02 0.02) = 0.000% HA ILE 89 - HB2 SER 82 12.48 +/- 0.33 0.001% * 0.5344% (0.65 0.02 0.02) = 0.000% HA GLN 30 - HA VAL 70 11.30 +/- 0.54 0.001% * 0.1529% (0.19 0.02 0.02) = 0.000% T QB SER 13 - HA VAL 70 13.75 +/- 2.35 0.001% * 0.2343% (0.28 0.02 0.02) = 0.000% HA ILE 89 - HA SER 48 14.50 +/- 0.69 0.000% * 0.2934% (0.36 0.02 0.02) = 0.000% T HB3 SER 82 - HA SER 48 16.63 +/- 0.88 0.000% * 0.4271% (0.52 0.02 0.02) = 0.000% HA GLN 30 - HB2 SER 82 17.38 +/- 1.06 0.000% * 0.4404% (0.54 0.02 0.02) = 0.000% HB THR 118 - HA VAL 70 14.91 +/- 0.42 0.000% * 0.0834% (0.10 0.02 0.02) = 0.000% T HD3 PRO 52 - HB2 SER 82 21.46 +/- 0.69 0.000% * 0.5032% (0.61 0.02 0.02) = 0.000% HB THR 39 - HB2 SER 82 22.97 +/- 0.82 0.000% * 0.6498% (0.79 0.02 0.02) = 0.000% HB3 SER 37 - HB2 SER 82 23.70 +/- 1.08 0.000% * 0.5344% (0.65 0.02 0.02) = 0.000% HA ILE 89 - HA VAL 70 21.19 +/- 0.33 0.000% * 0.1855% (0.23 0.02 0.02) = 0.000% QB SER 13 - HB2 SER 82 26.79 +/- 1.91 0.000% * 0.6748% (0.82 0.02 0.02) = 0.000% QB SER 13 - HA SER 48 24.31 +/- 1.38 0.000% * 0.3705% (0.45 0.02 0.02) = 0.000% HA GLN 30 - HA SER 48 22.46 +/- 0.73 0.000% * 0.2418% (0.29 0.02 0.02) = 0.000% T HB3 SER 82 - HA VAL 70 24.03 +/- 0.67 0.000% * 0.2701% (0.33 0.02 0.02) = 0.000% HB THR 118 - HA SER 48 21.83 +/- 0.27 0.000% * 0.1318% (0.16 0.02 0.02) = 0.000% HB THR 39 - HA SER 48 26.14 +/- 0.40 0.000% * 0.3568% (0.43 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 SER 82 23.23 +/- 0.84 0.000% * 0.1540% (0.19 0.02 0.02) = 0.000% HB THR 118 - HB2 SER 82 25.32 +/- 0.34 0.000% * 0.2401% (0.29 0.02 0.02) = 0.000% HB3 SER 37 - HA SER 48 28.14 +/- 0.49 0.000% * 0.2934% (0.36 0.02 0.02) = 0.000% T HD3 PRO 52 - HA VAL 70 26.19 +/- 0.73 0.000% * 0.1747% (0.21 0.02 0.02) = 0.000% HB2 CYS 53 - HA VAL 70 22.72 +/- 0.33 0.000% * 0.0535% (0.07 0.02 0.02) = 0.000% Distance limit 2.48 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 = 33.4: * O T HA SER 82 - HB3 SER 82 2.98 +/- 0.11 99.882% * 98.5853% (1.00 2.00 33.37) = 99.999% kept T HA GLU- 25 - HB3 SER 82 9.46 +/- 0.80 0.116% * 0.5980% (0.61 0.02 0.02) = 0.001% HA ILE 19 - HB3 SER 82 18.92 +/- 0.80 0.002% * 0.3700% (0.38 0.02 0.02) = 0.000% T HA CYS 53 - HB3 SER 82 21.83 +/- 0.51 0.001% * 0.1727% (0.18 0.02 0.02) = 0.000% HA ASP- 62 - HB3 SER 82 27.94 +/- 0.52 0.000% * 0.2741% (0.28 0.02 0.02) = 0.000% Distance limit 3.26 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 = 2.37, residual support = 33.4: * O T HB2 SER 82 - HB3 SER 82 1.75 +/- 0.00 99.998% * 94.7011% (0.95 2.37 33.37) = 100.000% kept HA ALA 88 - HB3 SER 82 11.28 +/- 0.21 0.001% * 0.6453% (0.76 0.02 0.02) = 0.000% HA GLU- 29 - HB3 SER 82 14.79 +/- 0.75 0.000% * 0.7325% (0.87 0.02 0.02) = 0.000% T HA SER 48 - HB3 SER 82 16.63 +/- 0.88 0.000% * 0.7988% (0.95 0.02 0.02) = 0.000% HA GLN 32 - HB3 SER 82 17.81 +/- 0.78 0.000% * 0.6132% (0.73 0.02 0.02) = 0.000% HA VAL 18 - HB3 SER 82 20.34 +/- 0.61 0.000% * 0.7573% (0.90 0.02 0.02) = 0.000% HA LYS+ 33 - HB3 SER 82 20.87 +/- 0.79 0.000% * 0.6132% (0.73 0.02 0.02) = 0.000% T HD2 PRO 52 - HB3 SER 82 20.43 +/- 0.53 0.000% * 0.4443% (0.53 0.02 0.02) = 0.000% T HA VAL 70 - HB3 SER 82 24.03 +/- 0.67 0.000% * 0.3472% (0.41 0.02 0.02) = 0.000% HA GLN 116 - HB3 SER 82 29.14 +/- 0.42 0.000% * 0.3472% (0.41 0.02 0.02) = 0.000% Distance limit 2.42 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 = 86.6: * O T HB VAL 83 - HA VAL 83 3.00 +/- 0.03 99.978% * 97.0068% (0.90 3.97 86.56) = 100.000% kept T HD2 LYS+ 74 - HA VAL 83 15.16 +/- 1.08 0.007% * 0.4166% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - HA VAL 83 15.34 +/- 1.15 0.006% * 0.2046% (0.38 0.02 0.02) = 0.000% T QB ALA 57 - HA VAL 83 18.42 +/- 0.38 0.002% * 0.2444% (0.45 0.02 0.02) = 0.000% T QD LYS+ 38 - HA VAL 83 20.89 +/- 0.85 0.001% * 0.4166% (0.76 0.02 0.02) = 0.000% QD LYS+ 33 - HA VAL 83 17.08 +/- 0.67 0.003% * 0.1079% (0.20 0.02 0.02) = 0.000% HG3 PRO 93 - HA VAL 83 18.36 +/- 0.40 0.002% * 0.1214% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA VAL 83 23.44 +/- 0.63 0.000% * 0.5261% (0.97 0.02 0.02) = 0.000% T QD LYS+ 65 - HA VAL 83 23.98 +/- 1.15 0.000% * 0.5157% (0.95 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA VAL 83 22.80 +/- 1.28 0.001% * 0.2241% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - HA VAL 83 29.30 +/- 0.87 0.000% * 0.1079% (0.20 0.02 0.02) = 0.000% HB3 LEU 123 - HA VAL 83 30.28 +/- 1.19 0.000% * 0.1079% (0.20 0.02 0.02) = 0.000% Distance limit 3.74 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 = 4.14, residual support = 86.6: * O T QG1 VAL 83 - HA VAL 83 2.26 +/- 0.08 98.673% * 98.0323% (0.87 4.14 86.56) = 99.994% kept QD2 LEU 80 - HA VAL 83 5.38 +/- 1.10 1.269% * 0.4375% (0.80 0.02 0.02) = 0.006% QG2 ILE 89 - HA VAL 83 8.30 +/- 0.17 0.042% * 0.1362% (0.25 0.02 0.02) = 0.000% QD1 LEU 73 - HA VAL 83 9.92 +/- 0.59 0.015% * 0.2246% (0.41 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 83 16.69 +/- 0.43 0.001% * 0.5273% (0.97 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 83 16.65 +/- 0.52 0.001% * 0.2246% (0.41 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 83 19.86 +/- 0.46 0.000% * 0.4175% (0.76 0.02 0.02) = 0.000% Distance limit 2.93 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 = 4.47, residual support = 86.6: * O T QG2 VAL 83 - HA VAL 83 2.55 +/- 0.13 99.797% * 99.2792% (1.00 4.47 86.56) = 99.999% kept QD1 ILE 89 - HA VAL 83 7.91 +/- 0.24 0.119% * 0.3983% (0.90 0.02 0.02) = 0.000% QD2 LEU 31 - HA VAL 83 8.64 +/- 0.84 0.084% * 0.3225% (0.73 0.02 0.02) = 0.000% Distance limit 3.10 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 = 86.6: * O T HA VAL 83 - HB VAL 83 3.00 +/- 0.03 99.994% * 98.6893% (0.90 3.97 86.56) = 100.000% kept T HA GLU- 100 - HB VAL 83 17.71 +/- 0.94 0.002% * 0.4963% (0.89 0.02 0.02) = 0.000% T HD2 PRO 58 - HB VAL 83 21.89 +/- 0.44 0.001% * 0.4930% (0.89 0.02 0.02) = 0.000% HB2 CYS 53 - HB VAL 83 19.46 +/- 0.77 0.001% * 0.2230% (0.40 0.02 0.02) = 0.000% T HA LYS+ 38 - HB VAL 83 19.88 +/- 0.63 0.001% * 0.0984% (0.18 0.02 0.02) = 0.000% Distance limit 3.93 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 = 0.775, support = 4.12, residual support = 82.9: * O T QG1 VAL 83 - HB VAL 83 2.13 +/- 0.01 73.630% * 87.8585% (0.78 4.27 86.56) = 95.787% kept QD2 LEU 80 - HB VAL 83 3.14 +/- 0.96 26.312% * 10.8138% (0.72 0.57 0.02) = 4.213% kept QG2 ILE 89 - HB VAL 83 7.60 +/- 0.26 0.038% * 0.1182% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HB VAL 83 8.37 +/- 0.59 0.020% * 0.1949% (0.37 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 83 16.66 +/- 0.43 0.000% * 0.4575% (0.87 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 83 15.55 +/- 0.53 0.000% * 0.1949% (0.37 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 83 18.88 +/- 0.51 0.000% * 0.3623% (0.69 0.02 0.02) = 0.000% Distance limit 3.04 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 = 4.53, residual support = 86.6: * O T QG2 VAL 83 - HB VAL 83 2.13 +/- 0.01 99.903% * 99.2886% (0.90 4.53 86.56) = 100.000% kept QD1 ILE 89 - HB VAL 83 7.61 +/- 0.26 0.049% * 0.3931% (0.80 0.02 0.02) = 0.000% QD2 LEU 31 - HB VAL 83 7.90 +/- 0.78 0.047% * 0.3183% (0.65 0.02 0.02) = 0.000% Distance limit 3.08 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 = 4.14, residual support = 86.6: * O T HA VAL 83 - QG1 VAL 83 2.26 +/- 0.08 99.996% * 98.7421% (0.87 4.14 86.56) = 100.000% kept HA GLU- 100 - QG1 VAL 83 13.91 +/- 0.91 0.002% * 0.4763% (0.87 0.02 0.02) = 0.000% HD2 PRO 58 - QG1 VAL 83 19.91 +/- 0.39 0.000% * 0.4731% (0.86 0.02 0.02) = 0.000% HB2 CYS 53 - QG1 VAL 83 18.09 +/- 0.63 0.000% * 0.2140% (0.39 0.02 0.02) = 0.000% HA LYS+ 38 - QG1 VAL 83 15.82 +/- 0.71 0.001% * 0.0945% (0.17 0.02 0.02) = 0.000% Distance limit 3.03 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 = 4.27, residual support = 86.6: * O T HB VAL 83 - QG1 VAL 83 2.13 +/- 0.01 99.990% * 97.2146% (0.78 4.27 86.56) = 100.000% kept HD2 LYS+ 74 - QG1 VAL 83 12.02 +/- 0.86 0.003% * 0.3877% (0.66 0.02 0.02) = 0.000% QD LYS+ 102 - QG1 VAL 83 13.26 +/- 0.80 0.002% * 0.1904% (0.33 0.02 0.02) = 0.000% QD LYS+ 33 - QG1 VAL 83 12.59 +/- 0.66 0.002% * 0.1004% (0.17 0.02 0.02) = 0.000% QD LYS+ 38 - QG1 VAL 83 16.65 +/- 0.76 0.000% * 0.3877% (0.66 0.02 0.02) = 0.000% QB ALA 57 - QG1 VAL 83 15.27 +/- 0.36 0.001% * 0.2274% (0.39 0.02 0.02) = 0.000% QD LYS+ 65 - QG1 VAL 83 19.14 +/- 1.04 0.000% * 0.4799% (0.82 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG1 VAL 83 19.92 +/- 0.65 0.000% * 0.4896% (0.84 0.02 0.02) = 0.000% HG3 PRO 93 - QG1 VAL 83 15.89 +/- 0.41 0.001% * 0.1129% (0.19 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG1 VAL 83 20.39 +/- 1.04 0.000% * 0.2086% (0.36 0.02 0.02) = 0.000% HB2 LEU 123 - QG1 VAL 83 24.54 +/- 0.89 0.000% * 0.1004% (0.17 0.02 0.02) = 0.000% HB3 LEU 123 - QG1 VAL 83 25.28 +/- 1.10 0.000% * 0.1004% (0.17 0.02 0.02) = 0.000% Distance limit 2.97 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 = 4.72, residual support = 86.6: * O T QG2 VAL 83 - QG1 VAL 83 2.08 +/- 0.03 99.700% * 99.3164% (0.87 4.72 86.56) = 99.999% kept QD2 LEU 31 - QG1 VAL 83 6.06 +/- 0.82 0.255% * 0.3059% (0.63 0.02 0.02) = 0.001% T QD1 ILE 89 - QG1 VAL 83 7.54 +/- 0.19 0.045% * 0.3778% (0.78 0.02 0.02) = 0.000% Distance limit 2.62 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 = 4.47, residual support = 86.6: * O T HA VAL 83 - QG2 VAL 83 2.55 +/- 0.13 99.988% * 98.8349% (1.00 4.47 86.56) = 100.000% kept HA GLU- 100 - QG2 VAL 83 12.91 +/- 0.76 0.006% * 0.4412% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - QG2 VAL 83 17.80 +/- 0.48 0.001% * 0.4382% (0.99 0.02 0.02) = 0.000% HB2 CYS 53 - QG2 VAL 83 16.34 +/- 0.70 0.002% * 0.1982% (0.45 0.02 0.02) = 0.000% HA LYS+ 38 - QG2 VAL 83 14.83 +/- 0.51 0.003% * 0.0875% (0.20 0.02 0.02) = 0.000% Distance limit 3.33 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 = 4.53, residual support = 86.6: * O T HB VAL 83 - QG2 VAL 83 2.13 +/- 0.01 99.980% * 97.3685% (0.90 4.53 86.56) = 100.000% kept HD2 LYS+ 74 - QG2 VAL 83 10.28 +/- 0.97 0.009% * 0.3663% (0.76 0.02 0.02) = 0.000% QD LYS+ 102 - QG2 VAL 83 12.03 +/- 0.94 0.004% * 0.1799% (0.38 0.02 0.02) = 0.000% QB ALA 57 - QG2 VAL 83 13.64 +/- 0.42 0.001% * 0.2149% (0.45 0.02 0.02) = 0.000% QD LYS+ 33 - QG2 VAL 83 12.37 +/- 0.41 0.003% * 0.0948% (0.20 0.02 0.02) = 0.000% QD LYS+ 38 - QG2 VAL 83 15.88 +/- 0.62 0.001% * 0.3663% (0.76 0.02 0.02) = 0.000% HB2 LYS+ 121 - QG2 VAL 83 17.52 +/- 0.53 0.000% * 0.4625% (0.97 0.02 0.02) = 0.000% QD LYS+ 65 - QG2 VAL 83 17.66 +/- 1.00 0.000% * 0.4534% (0.95 0.02 0.02) = 0.000% HG3 PRO 93 - QG2 VAL 83 13.80 +/- 0.42 0.001% * 0.1067% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 111 - QG2 VAL 83 17.98 +/- 1.02 0.000% * 0.1970% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - QG2 VAL 83 22.18 +/- 0.79 0.000% * 0.0948% (0.20 0.02 0.02) = 0.000% HB3 LEU 123 - QG2 VAL 83 22.96 +/- 1.02 0.000% * 0.0948% (0.20 0.02 0.02) = 0.000% Distance limit 3.11 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 = 4.71, residual support = 86.5: * O T QG1 VAL 83 - QG2 VAL 83 2.08 +/- 0.03 93.416% * 98.2695% (0.87 4.72 86.56) = 99.973% kept QD2 LEU 80 - QG2 VAL 83 3.73 +/- 0.70 6.216% * 0.3847% (0.80 0.02 0.02) = 0.026% QD1 LEU 73 - QG2 VAL 83 6.10 +/- 0.50 0.172% * 0.1975% (0.41 0.02 0.02) = 0.000% T QG2 ILE 89 - QG2 VAL 83 5.88 +/- 0.21 0.190% * 0.1198% (0.25 0.02 0.02) = 0.000% QD1 LEU 104 - QG2 VAL 83 12.29 +/- 0.37 0.002% * 0.4637% (0.97 0.02 0.02) = 0.000% QD1 LEU 63 - QG2 VAL 83 11.91 +/- 0.49 0.003% * 0.1975% (0.41 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 83 14.84 +/- 0.44 0.001% * 0.3672% (0.76 0.02 0.02) = 0.000% Distance limit 2.75 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 = 17.3: * O T QB ALA 84 - HA ALA 84 2.12 +/- 0.01 99.736% * 93.9593% (0.93 2.72 17.33) = 99.999% kept HB3 LEU 80 - HA ALA 84 6.43 +/- 1.10 0.239% * 0.5198% (0.70 0.02 0.02) = 0.001% HG LEU 98 - HA ALA 84 10.55 +/- 0.74 0.007% * 0.7142% (0.96 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 84 11.58 +/- 0.36 0.004% * 0.6608% (0.89 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 84 12.28 +/- 0.36 0.003% * 0.6771% (0.91 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 84 12.50 +/- 1.10 0.003% * 0.2943% (0.40 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 84 13.18 +/- 0.43 0.002% * 0.4053% (0.55 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 84 11.79 +/- 0.63 0.004% * 0.1594% (0.21 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 84 17.51 +/- 0.41 0.000% * 0.5979% (0.81 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 84 16.71 +/- 1.01 0.000% * 0.3484% (0.47 0.02 0.02) = 0.000% HB VAL 42 - HA ALA 84 14.15 +/- 0.34 0.001% * 0.1254% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 84 17.96 +/- 1.07 0.000% * 0.1785% (0.24 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 84 19.07 +/- 0.56 0.000% * 0.1785% (0.24 0.02 0.02) = 0.000% QB ALA 124 - HA ALA 84 24.93 +/- 0.79 0.000% * 0.7095% (0.96 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 84 21.52 +/- 0.50 0.000% * 0.2209% (0.30 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 84 22.68 +/- 0.84 0.000% * 0.1254% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ALA 84 22.89 +/- 1.14 0.000% * 0.1254% (0.17 0.02 0.02) = 0.000% Distance limit 2.90 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 = 17.3: * O T HA ALA 84 - QB ALA 84 2.12 +/- 0.01 99.990% * 97.1785% (0.93 2.72 17.33) = 100.000% kept HA2 GLY 109 - QB ALA 84 10.57 +/- 0.84 0.007% * 0.6184% (0.81 0.02 0.02) = 0.000% HB2 TRP 49 - QB ALA 84 13.22 +/- 0.44 0.002% * 0.7387% (0.96 0.02 0.02) = 0.000% HA THR 118 - QB ALA 84 17.05 +/- 0.24 0.000% * 0.7387% (0.96 0.02 0.02) = 0.000% HA ILE 119 - QB ALA 84 17.65 +/- 0.30 0.000% * 0.7257% (0.95 0.02 0.02) = 0.000% Distance limit 2.92 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 = 1.93, residual support = 16.1: * O T QB SER 85 - HA SER 85 2.37 +/- 0.10 89.540% * 94.1228% (1.00 1.93 16.07) = 99.966% kept HA ALA 88 - HA SER 85 3.43 +/- 0.15 10.435% * 0.2708% (0.28 0.02 0.02) = 0.034% HB THR 94 - HA SER 85 9.63 +/- 0.31 0.020% * 0.4740% (0.49 0.02 0.02) = 0.000% T QB SER 48 - HA SER 85 14.14 +/- 0.58 0.002% * 0.5907% (0.61 0.02 0.02) = 0.000% T HD2 PRO 52 - HA SER 85 16.99 +/- 0.46 0.001% * 0.4740% (0.49 0.02 0.02) = 0.000% HA SER 48 - HA SER 85 16.45 +/- 0.68 0.001% * 0.1318% (0.14 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 85 20.62 +/- 0.46 0.000% * 0.3322% (0.34 0.02 0.02) = 0.000% HA GLN 32 - HA SER 85 20.93 +/- 0.52 0.000% * 0.3006% (0.31 0.02 0.02) = 0.000% HA LYS+ 65 - HA SER 85 27.32 +/- 0.44 0.000% * 0.9652% (0.99 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 85 28.45 +/- 0.65 0.000% * 0.9738% (1.00 0.02 0.02) = 0.000% HA ALA 120 - HA SER 85 27.70 +/- 0.47 0.000% * 0.8134% (0.84 0.02 0.02) = 0.000% T QB SER 117 - HA SER 85 21.14 +/- 0.59 0.000% * 0.1503% (0.15 0.02 0.02) = 0.000% HA LYS+ 121 - HA SER 85 25.84 +/- 0.62 0.000% * 0.4004% (0.41 0.02 0.02) = 0.000% Distance limit 3.00 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 = 1.0, support = 1.93, residual support = 16.1: * O T HA SER 85 - QB SER 85 2.37 +/- 0.10 95.942% * 90.4081% (1.00 1.93 16.07) = 99.984% kept HA ASP- 86 - QB SER 85 4.19 +/- 0.21 3.620% * 0.3511% (0.38 0.02 13.43) = 0.015% HB THR 77 - QB SER 85 8.48 +/- 0.58 0.050% * 0.9354% (1.00 0.02 0.02) = 0.001% HB THR 77 - QB SER 48 6.75 +/- 0.39 0.194% * 0.2281% (0.24 0.02 0.02) = 0.001% HA GLU- 79 - QB SER 85 9.13 +/- 0.76 0.034% * 0.6425% (0.69 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 48 7.82 +/- 0.70 0.087% * 0.1567% (0.17 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 48 8.43 +/- 0.28 0.049% * 0.1110% (0.12 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 85 13.36 +/- 0.32 0.003% * 0.9271% (0.99 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 85 15.37 +/- 0.30 0.001% * 0.9169% (0.98 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 48 13.34 +/- 0.09 0.003% * 0.2261% (0.24 0.02 0.02) = 0.000% T HA SER 85 - QB SER 48 14.14 +/- 0.58 0.002% * 0.2281% (0.24 0.02 0.02) = 0.000% HA ASP- 44 - QB SER 117 13.80 +/- 0.39 0.003% * 0.1431% (0.15 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 117 13.98 +/- 0.48 0.002% * 0.1415% (0.15 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 18.49 +/- 0.53 0.000% * 0.4553% (0.49 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 12.90 +/- 0.25 0.004% * 0.0508% (0.05 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 18.84 +/- 0.34 0.000% * 0.2083% (0.22 0.02 0.02) = 0.000% T HA THR 39 - QB SER 85 22.88 +/- 0.37 0.000% * 0.5674% (0.61 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 14.42 +/- 0.27 0.002% * 0.0321% (0.03 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 48 17.69 +/- 0.57 0.001% * 0.0856% (0.09 0.02 0.02) = 0.000% HB THR 77 - QB SER 117 20.56 +/- 0.53 0.000% * 0.1443% (0.15 0.02 0.02) = 0.000% T HA THR 39 - QB SER 117 18.94 +/- 0.36 0.000% * 0.0875% (0.09 0.02 0.02) = 0.000% T HA SER 85 - QB SER 117 21.14 +/- 0.59 0.000% * 0.1443% (0.15 0.02 0.02) = 0.000% T HA ILE 103 - QB SER 48 22.77 +/- 0.27 0.000% * 0.2236% (0.24 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 20.52 +/- 0.42 0.000% * 0.0703% (0.08 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 85 26.35 +/- 0.88 0.000% * 0.2887% (0.31 0.02 0.02) = 0.000% HA MET 11 - QB SER 85 32.39 +/- 2.02 0.000% * 0.9169% (0.98 0.02 0.02) = 0.000% HA ALA 12 - QB SER 85 30.20 +/- 1.82 0.000% * 0.3846% (0.41 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 48 22.81 +/- 0.90 0.000% * 0.0704% (0.08 0.02 0.02) = 0.000% HA ASP- 86 - QB SER 117 21.80 +/- 0.59 0.000% * 0.0542% (0.06 0.02 0.02) = 0.000% T HA THR 39 - QB SER 48 26.57 +/- 0.24 0.000% * 0.1383% (0.15 0.02 0.02) = 0.000% HA MET 11 - QB SER 48 29.97 +/- 2.60 0.000% * 0.2236% (0.24 0.02 0.02) = 0.000% HA GLU- 79 - QB SER 117 25.70 +/- 0.54 0.000% * 0.0991% (0.11 0.02 0.02) = 0.000% HA ALA 12 - QB SER 48 27.14 +/- 2.19 0.000% * 0.0938% (0.10 0.02 0.02) = 0.000% HA GLU- 14 - QB SER 117 26.36 +/- 0.77 0.000% * 0.0445% (0.05 0.02 0.02) = 0.000% HA MET 11 - QB SER 117 33.00 +/- 1.90 0.000% * 0.1415% (0.15 0.02 0.02) = 0.000% HA ALA 12 - QB SER 117 31.00 +/- 1.22 0.000% * 0.0593% (0.06 0.02 0.02) = 0.000% Distance limit 2.82 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 3.05 +/- 0.02 99.982% * 97.9938% (1.00 3.36 40.95) = 100.000% kept HB2 ASN 28 - HA ASP- 86 14.34 +/- 0.45 0.009% * 0.4664% (0.80 0.02 0.02) = 0.000% HB2 ASN 35 - HA ASP- 86 18.07 +/- 0.80 0.002% * 0.4866% (0.84 0.02 0.02) = 0.000% QE LYS+ 33 - HA ASP- 86 20.10 +/- 1.32 0.001% * 0.4001% (0.69 0.02 0.02) = 0.000% HB2 ASP- 78 - HA ASP- 86 16.34 +/- 0.36 0.004% * 0.1153% (0.20 0.02 0.02) = 0.000% QE LYS+ 65 - HA ASP- 86 26.19 +/- 0.91 0.000% * 0.5377% (0.92 0.02 0.02) = 0.000% Distance limit 3.42 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 2.57 +/- 0.07 99.974% * 96.7367% (1.00 2.00 40.95) = 100.000% kept HG3 MET 96 - HA ASP- 86 11.36 +/- 0.72 0.015% * 0.3300% (0.34 0.02 0.02) = 0.000% HB3 PHE 45 - HA ASP- 86 12.32 +/- 0.37 0.009% * 0.4709% (0.49 0.02 0.02) = 0.000% HG2 GLU- 29 - HA ASP- 86 18.86 +/- 0.59 0.001% * 0.9336% (0.97 0.02 0.02) = 0.000% HB VAL 107 - HA ASP- 86 16.90 +/- 0.66 0.001% * 0.1493% (0.15 0.02 0.02) = 0.000% QE LYS+ 112 - HA ASP- 86 22.89 +/- 0.67 0.000% * 0.4709% (0.49 0.02 0.02) = 0.000% T HB3 ASP- 62 - HA ASP- 86 26.97 +/- 0.40 0.000% * 0.7393% (0.76 0.02 0.02) = 0.000% HG2 GLU- 36 - HA ASP- 86 23.47 +/- 0.71 0.000% * 0.1694% (0.18 0.02 0.02) = 0.000% Distance limit 3.28 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 = 40.9: * O T HA ASP- 86 - HB2 ASP- 86 3.05 +/- 0.02 97.934% * 97.2940% (1.00 3.36 40.95) = 99.995% kept HA SER 85 - HB2 ASP- 86 5.83 +/- 0.10 2.005% * 0.2171% (0.38 0.02 13.43) = 0.005% HB THR 77 - HB2 ASP- 86 12.45 +/- 0.60 0.022% * 0.2171% (0.38 0.02 0.02) = 0.000% HA ASP- 44 - HB2 ASP- 86 13.25 +/- 0.46 0.015% * 0.2593% (0.45 0.02 0.02) = 0.000% HA ILE 103 - HB2 ASP- 86 12.63 +/- 0.55 0.020% * 0.1608% (0.28 0.02 0.02) = 0.000% HA LEU 104 - HB2 ASP- 86 16.96 +/- 0.54 0.003% * 0.4200% (0.73 0.02 0.02) = 0.000% HA GLU- 14 - HB2 ASP- 86 26.51 +/- 1.10 0.000% * 0.5732% (0.99 0.02 0.02) = 0.000% HA ALA 12 - HB2 ASP- 86 30.57 +/- 1.94 0.000% * 0.5771% (1.00 0.02 0.02) = 0.000% HA MET 11 - HB2 ASP- 86 32.78 +/- 2.17 0.000% * 0.2815% (0.49 0.02 0.02) = 0.000% Distance limit 3.50 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 99.995% * 97.5912% (1.00 2.73 40.95) = 100.000% kept HG3 MET 96 - HB2 ASP- 86 10.17 +/- 0.79 0.003% * 0.2436% (0.34 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 ASP- 86 11.19 +/- 0.39 0.002% * 0.3476% (0.49 0.02 0.02) = 0.000% HG2 GLU- 29 - HB2 ASP- 86 15.95 +/- 0.55 0.000% * 0.6891% (0.97 0.02 0.02) = 0.000% HB VAL 107 - HB2 ASP- 86 16.37 +/- 0.75 0.000% * 0.1102% (0.15 0.02 0.02) = 0.000% QE LYS+ 112 - HB2 ASP- 86 22.32 +/- 0.76 0.000% * 0.3476% (0.49 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 ASP- 86 25.42 +/- 0.44 0.000% * 0.5457% (0.76 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 ASP- 86 20.94 +/- 0.70 0.000% * 0.1251% (0.18 0.02 0.02) = 0.000% Distance limit 2.59 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 2.57 +/- 0.07 99.356% * 95.5303% (1.00 2.00 40.95) = 99.998% kept HA SER 85 - HB3 ASP- 86 6.04 +/- 0.40 0.629% * 0.3585% (0.38 0.02 13.43) = 0.002% HB THR 77 - HB3 ASP- 86 13.28 +/- 0.50 0.005% * 0.3585% (0.38 0.02 0.02) = 0.000% HA ILE 103 - HB3 ASP- 86 13.39 +/- 0.77 0.006% * 0.2656% (0.28 0.02 0.02) = 0.000% HA ASP- 44 - HB3 ASP- 86 14.56 +/- 0.51 0.003% * 0.4283% (0.45 0.02 0.02) = 0.000% HA LEU 104 - HB3 ASP- 86 17.70 +/- 0.76 0.001% * 0.6937% (0.73 0.02 0.02) = 0.000% HA GLU- 14 - HB3 ASP- 86 27.68 +/- 1.11 0.000% * 0.9468% (0.99 0.02 0.02) = 0.000% HA ALA 12 - HB3 ASP- 86 31.66 +/- 2.01 0.000% * 0.9532% (1.00 0.02 0.02) = 0.000% HA MET 11 - HB3 ASP- 86 33.82 +/- 2.21 0.000% * 0.4650% (0.49 0.02 0.02) = 0.000% Distance limit 3.33 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 99.999% * 97.5420% (1.00 2.73 40.95) = 100.000% kept HB2 ASN 28 - HB3 ASP- 86 12.02 +/- 0.52 0.001% * 0.5715% (0.80 0.02 0.02) = 0.000% HB2 ASN 35 - HB3 ASP- 86 16.27 +/- 1.07 0.000% * 0.5961% (0.84 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 ASP- 86 18.35 +/- 1.49 0.000% * 0.4903% (0.69 0.02 0.02) = 0.000% HB2 ASP- 78 - HB3 ASP- 86 15.90 +/- 0.49 0.000% * 0.1412% (0.20 0.02 0.02) = 0.000% QE LYS+ 65 - HB3 ASP- 86 25.48 +/- 1.03 0.000% * 0.6588% (0.92 0.02 0.02) = 0.000% Distance limit 2.57 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 2.54 +/- 0.03 99.999% * 99.5425% (1.00 4.31 65.65) = 100.000% kept HB2 PHE 60 - HA TRP 87 17.05 +/- 0.61 0.001% * 0.4575% (0.99 0.02 0.02) = 0.000% Distance limit 3.21 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 3.01 +/- 0.01 99.996% * 99.3295% (1.00 4.26 65.65) = 100.000% kept HG2 GLU- 25 - HA TRP 87 16.52 +/- 0.39 0.004% * 0.2088% (0.45 0.02 0.02) = 0.000% HG3 GLN 116 - HA TRP 87 23.22 +/- 0.52 0.000% * 0.4617% (0.99 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.03 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 2.54 +/- 0.03 99.994% * 99.4497% (1.00 4.31 65.65) = 100.000% kept HA LEU 104 - HB2 TRP 87 13.29 +/- 0.29 0.005% * 0.1896% (0.41 0.02 0.02) = 0.000% HA PHE 59 - HB2 TRP 87 17.90 +/- 0.47 0.001% * 0.2983% (0.65 0.02 0.02) = 0.000% HA GLU- 14 - HB2 TRP 87 24.90 +/- 1.14 0.000% * 0.0624% (0.14 0.02 0.02) = 0.000% Distance limit 3.39 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% * 99.2797% (1.00 3.97 65.65) = 100.000% kept HG2 GLU- 25 - HB2 TRP 87 16.55 +/- 0.35 0.000% * 0.2243% (0.45 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 TRP 87 21.31 +/- 0.48 0.000% * 0.4959% (0.99 0.02 0.02) = 0.000% Distance limit 2.69 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 3.01 +/- 0.01 99.991% * 99.4435% (1.00 4.26 65.65) = 100.000% kept HA LEU 104 - HB3 TRP 87 14.92 +/- 0.30 0.007% * 0.1917% (0.41 0.02 0.02) = 0.000% T HA PHE 59 - HB3 TRP 87 18.79 +/- 0.48 0.002% * 0.3017% (0.65 0.02 0.02) = 0.000% HA GLU- 14 - HB3 TRP 87 24.92 +/- 1.06 0.000% * 0.0631% (0.14 0.02 0.02) = 0.000% Distance limit 3.59 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% * 99.5029% (1.00 3.97 65.65) = 100.000% kept HB2 PHE 60 - HB3 TRP 87 15.08 +/- 0.51 0.000% * 0.4971% (0.99 0.02 0.02) = 0.000% Distance limit 2.70 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 = 2.2, residual support = 11.6: * O T QB ALA 88 - HA ALA 88 2.12 +/- 0.00 99.971% * 96.8276% (1.00 2.20 11.61) = 100.000% kept QG2 THR 77 - HA ALA 88 8.53 +/- 0.45 0.024% * 0.7036% (0.80 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 88 12.16 +/- 1.08 0.003% * 0.2191% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 88 14.99 +/- 0.98 0.001% * 0.3939% (0.45 0.02 0.02) = 0.000% HB2 LEU 31 - HA ALA 88 17.50 +/- 0.39 0.000% * 0.3298% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 88 21.45 +/- 0.40 0.000% * 0.6381% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 88 25.69 +/- 0.89 0.000% * 0.7340% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 88 20.62 +/- 0.34 0.000% * 0.1539% (0.18 0.02 0.02) = 0.000% Distance limit 2.96 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 = 2.2, residual support = 11.6: * O T HA ALA 88 - QB ALA 88 2.12 +/- 0.00 99.820% * 95.2040% (1.00 2.20 11.61) = 100.000% kept QB SER 85 - QB ALA 88 6.12 +/- 0.12 0.172% * 0.2402% (0.28 0.02 0.02) = 0.000% T HB2 SER 82 - QB ALA 88 10.79 +/- 0.32 0.006% * 0.4891% (0.57 0.02 0.02) = 0.000% T HD2 PRO 52 - QB ALA 88 14.69 +/- 0.42 0.001% * 0.7975% (0.92 0.02 0.02) = 0.000% T HA SER 48 - QB ALA 88 16.08 +/- 0.55 0.001% * 0.7975% (0.92 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 88 17.73 +/- 0.54 0.000% * 0.8621% (1.00 0.02 0.02) = 0.000% HA VAL 18 - QB ALA 88 17.64 +/- 0.37 0.000% * 0.4205% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 88 17.98 +/- 0.28 0.000% * 0.3873% (0.45 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 88 20.21 +/- 0.45 0.000% * 0.2667% (0.31 0.02 0.02) = 0.000% HA LYS+ 65 - QB ALA 88 21.93 +/- 0.47 0.000% * 0.2947% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 88 23.35 +/- 0.77 0.000% * 0.2402% (0.28 0.02 0.02) = 0.000% Distance limit 2.92 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 = 215.5: * O T HB ILE 89 - HA ILE 89 2.99 +/- 0.01 99.653% * 99.4496% (0.80 5.44 215.49) = 100.000% kept T HB VAL 43 - HA ILE 89 8.96 +/- 0.35 0.142% * 0.1017% (0.22 0.02 0.02) = 0.000% QD LYS+ 81 - HA ILE 89 9.46 +/- 1.25 0.166% * 0.0800% (0.18 0.02 0.02) = 0.000% QG1 ILE 56 - HA ILE 89 11.19 +/- 0.25 0.037% * 0.1269% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ILE 89 18.83 +/- 0.53 0.002% * 0.1714% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA ILE 89 18.73 +/- 0.48 0.002% * 0.0705% (0.15 0.02 0.02) = 0.000% Distance limit 3.83 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 = 6.38, residual support = 215.5: * O T QG2 ILE 89 - HA ILE 89 2.19 +/- 0.08 99.987% * 99.7870% (1.00 6.38 215.49) = 100.000% kept QG1 VAL 83 - HA ILE 89 9.80 +/- 0.14 0.013% * 0.1647% (0.53 0.02 0.02) = 0.000% QD1 LEU 104 - HA ILE 89 15.98 +/- 0.33 0.001% * 0.0483% (0.15 0.02 0.02) = 0.000% Distance limit 3.24 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 = 5.72, residual support = 215.5: * O T HG12 ILE 89 - HA ILE 89 2.87 +/- 0.12 99.962% * 98.8698% (1.00 5.72 215.49) = 100.000% kept HG3 LYS+ 111 - HA ILE 89 12.61 +/- 1.06 0.016% * 0.3425% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ILE 89 12.42 +/- 0.61 0.017% * 0.1549% (0.45 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA ILE 89 18.79 +/- 0.83 0.001% * 0.1067% (0.31 0.02 0.02) = 0.000% HG LEU 71 - HA ILE 89 20.19 +/- 0.84 0.001% * 0.1682% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - HA ILE 89 19.71 +/- 0.82 0.001% * 0.1297% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HA ILE 89 20.62 +/- 0.55 0.001% * 0.1421% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - HA ILE 89 20.56 +/- 0.43 0.001% * 0.0862% (0.25 0.02 0.02) = 0.000% Distance limit 3.55 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 = 215.5: * O T HA ILE 89 - HB ILE 89 2.99 +/- 0.01 99.690% * 97.8394% (0.80 5.44 215.49) = 100.000% kept HB3 SER 82 - HB ILE 89 10.09 +/- 0.22 0.068% * 0.2471% (0.55 0.02 0.02) = 0.000% T HA ILE 89 - HB VAL 43 8.96 +/- 0.35 0.142% * 0.0785% (0.17 0.02 0.02) = 0.000% HB THR 118 - HB ILE 89 15.74 +/- 0.22 0.005% * 0.2880% (0.64 0.02 0.02) = 0.000% HB THR 118 - HB VAL 43 12.30 +/- 0.24 0.021% * 0.0629% (0.14 0.02 0.02) = 0.000% HB THR 39 - HB VAL 43 12.89 +/- 0.29 0.016% * 0.0758% (0.17 0.02 0.02) = 0.000% HD3 PRO 52 - HB ILE 89 13.57 +/- 0.44 0.012% * 0.0712% (0.16 0.02 0.02) = 0.000% HB3 SER 82 - HB VAL 43 13.50 +/- 0.46 0.012% * 0.0540% (0.12 0.02 0.02) = 0.000% HB3 SER 37 - HB VAL 43 15.16 +/- 0.40 0.006% * 0.0785% (0.17 0.02 0.02) = 0.000% HB THR 39 - HB ILE 89 19.96 +/- 0.30 0.001% * 0.3471% (0.77 0.02 0.02) = 0.000% HA GLN 30 - HB VAL 43 12.26 +/- 0.43 0.022% * 0.0121% (0.03 0.02 0.02) = 0.000% HB3 SER 37 - HB ILE 89 21.95 +/- 0.54 0.001% * 0.3597% (0.80 0.02 0.02) = 0.000% HA GLN 30 - HB ILE 89 17.65 +/- 0.60 0.002% * 0.0555% (0.12 0.02 0.02) = 0.000% QB SER 13 - HB ILE 89 25.25 +/- 1.44 0.000% * 0.3403% (0.76 0.02 0.02) = 0.000% QB SER 13 - HB VAL 43 20.02 +/- 1.49 0.001% * 0.0743% (0.17 0.02 0.02) = 0.000% HD3 PRO 52 - HB VAL 43 16.83 +/- 0.62 0.003% * 0.0155% (0.03 0.02 0.02) = 0.000% Distance limit 4.23 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 = 5.85, residual support = 215.5: * O T QG2 ILE 89 - HB ILE 89 2.11 +/- 0.02 99.659% * 99.6430% (0.80 5.85 215.49) = 100.000% kept T QG2 ILE 89 - HB VAL 43 5.76 +/- 0.37 0.263% * 0.0744% (0.17 0.02 0.02) = 0.000% QG1 VAL 83 - HB ILE 89 7.68 +/- 0.17 0.044% * 0.1793% (0.42 0.02 0.02) = 0.000% QG1 VAL 83 - HB VAL 43 8.37 +/- 0.43 0.027% * 0.0392% (0.09 0.02 0.02) = 0.000% T QD1 LEU 104 - HB VAL 43 10.46 +/- 0.29 0.007% * 0.0115% (0.03 0.02 0.02) = 0.000% T QD1 LEU 104 - HB ILE 89 15.62 +/- 0.25 0.001% * 0.0526% (0.12 0.02 0.02) = 0.000% Distance limit 3.03 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 = 5.17, residual support = 215.5: * O T HG12 ILE 89 - HB ILE 89 2.80 +/- 0.11 99.301% * 98.3987% (0.80 5.17 215.49) = 99.999% kept T HG12 ILE 89 - HB VAL 43 7.04 +/- 0.32 0.407% * 0.0832% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB ILE 89 10.38 +/- 0.63 0.041% * 0.1708% (0.36 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB VAL 43 8.39 +/- 0.45 0.152% * 0.0373% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB ILE 89 14.67 +/- 1.10 0.006% * 0.3776% (0.79 0.02 0.02) = 0.000% HB3 LEU 71 - HB VAL 43 10.78 +/- 0.88 0.037% * 0.0312% (0.07 0.02 0.02) = 0.000% HG LEU 71 - HB VAL 43 11.36 +/- 0.75 0.025% * 0.0405% (0.09 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB VAL 43 13.12 +/- 0.76 0.010% * 0.0342% (0.07 0.02 0.02) = 0.000% HG LEU 71 - HB ILE 89 18.10 +/- 0.91 0.001% * 0.1854% (0.39 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 43 15.96 +/- 0.66 0.003% * 0.0825% (0.17 0.02 0.02) = 0.000% HG13 ILE 19 - HB VAL 43 12.87 +/- 0.45 0.011% * 0.0207% (0.04 0.02 0.02) = 0.000% HB3 LEU 71 - HB ILE 89 17.80 +/- 0.84 0.002% * 0.1430% (0.30 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HB ILE 89 19.64 +/- 0.63 0.001% * 0.1566% (0.33 0.02 0.02) = 0.000% HG13 ILE 19 - HB ILE 89 18.19 +/- 0.43 0.001% * 0.0950% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB ILE 89 19.89 +/- 0.84 0.001% * 0.1176% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB VAL 43 18.86 +/- 0.93 0.001% * 0.0257% (0.05 0.02 0.02) = 0.000% Distance limit 3.23 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 = 6.38, residual support = 215.5: * O T HA ILE 89 - QG2 ILE 89 2.19 +/- 0.08 99.971% * 98.5316% (1.00 6.38 215.49) = 100.000% kept HB3 SER 82 - QG2 ILE 89 10.29 +/- 0.21 0.009% * 0.2123% (0.69 0.02 0.02) = 0.000% HB THR 118 - QG2 ILE 89 11.46 +/- 0.21 0.005% * 0.2475% (0.80 0.02 0.02) = 0.000% HD3 PRO 52 - QG2 ILE 89 9.87 +/- 0.36 0.012% * 0.0612% (0.20 0.02 0.02) = 0.000% HB THR 39 - QG2 ILE 89 16.59 +/- 0.29 0.001% * 0.2983% (0.97 0.02 0.02) = 0.000% HB3 SER 37 - QG2 ILE 89 18.47 +/- 0.45 0.000% * 0.3091% (1.00 0.02 0.02) = 0.000% HA GLN 30 - QG2 ILE 89 15.31 +/- 0.51 0.001% * 0.0477% (0.15 0.02 0.02) = 0.000% QB SER 13 - QG2 ILE 89 20.88 +/- 1.06 0.000% * 0.2924% (0.95 0.02 0.02) = 0.000% Distance limit 3.34 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 = 5.85, residual support = 215.5: * O T HB ILE 89 - QG2 ILE 89 2.11 +/- 0.02 99.627% * 99.4877% (0.80 5.85 215.49) = 100.000% kept T HB VAL 43 - QG2 ILE 89 5.76 +/- 0.37 0.263% * 0.0946% (0.22 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 ILE 89 7.68 +/- 1.04 0.075% * 0.0744% (0.18 0.02 0.02) = 0.000% QG1 ILE 56 - QG2 ILE 89 8.04 +/- 0.17 0.033% * 0.1182% (0.28 0.02 0.02) = 0.000% T HB3 LYS+ 99 - QG2 ILE 89 14.87 +/- 0.55 0.001% * 0.1595% (0.38 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QG2 ILE 89 14.80 +/- 0.43 0.001% * 0.0656% (0.15 0.02 0.02) = 0.000% Distance limit 3.02 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 = 6.16, residual support = 215.5: * O T HG12 ILE 89 - QG2 ILE 89 3.04 +/- 0.11 99.551% * 98.9485% (1.00 6.16 215.49) = 99.999% kept HG2 LYS+ 74 - QG2 ILE 89 8.00 +/- 0.52 0.338% * 0.1441% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 111 - QG2 ILE 89 10.29 +/- 0.94 0.075% * 0.3186% (0.99 0.02 0.02) = 0.000% HG LEU 71 - QG2 ILE 89 15.05 +/- 0.80 0.007% * 0.1565% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - QG2 ILE 89 14.72 +/- 0.68 0.008% * 0.1207% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 112 - QG2 ILE 89 14.56 +/- 0.70 0.009% * 0.0992% (0.31 0.02 0.02) = 0.000% HG13 ILE 19 - QG2 ILE 89 14.97 +/- 0.43 0.007% * 0.0802% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QG2 ILE 89 16.26 +/- 0.51 0.004% * 0.1322% (0.41 0.02 0.02) = 0.000% Distance limit 3.24 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 = 5.72, residual support = 215.5: * O T HA ILE 89 - HG12 ILE 89 2.87 +/- 0.12 98.759% * 97.5842% (1.00 5.72 215.49) = 99.998% kept T HB THR 39 - HG3 LYS+ 99 6.76 +/- 1.11 0.966% * 0.1335% (0.39 0.02 0.02) = 0.001% HB3 SER 37 - HG3 LYS+ 99 8.32 +/- 0.97 0.215% * 0.1383% (0.41 0.02 0.02) = 0.000% HB3 SER 82 - HG12 ILE 89 11.39 +/- 0.47 0.028% * 0.2343% (0.69 0.02 0.02) = 0.000% HB THR 118 - HG12 ILE 89 14.65 +/- 0.38 0.006% * 0.2731% (0.80 0.02 0.02) = 0.000% HB THR 118 - HG3 LYS+ 99 15.81 +/- 0.57 0.004% * 0.1108% (0.32 0.02 0.02) = 0.000% HB THR 39 - HG12 ILE 89 19.38 +/- 0.19 0.001% * 0.3292% (0.97 0.02 0.02) = 0.000% HD3 PRO 52 - HG12 ILE 89 15.32 +/- 0.43 0.004% * 0.0675% (0.20 0.02 0.02) = 0.000% HA GLN 30 - HG3 LYS+ 99 13.29 +/- 1.09 0.011% * 0.0213% (0.06 0.02 0.02) = 0.000% HB3 SER 37 - HG12 ILE 89 21.41 +/- 0.50 0.001% * 0.3411% (1.00 0.02 0.02) = 0.000% QB SER 13 - HG3 LYS+ 99 19.42 +/- 2.54 0.001% * 0.1308% (0.38 0.02 0.02) = 0.000% T HA ILE 89 - HG3 LYS+ 99 20.62 +/- 0.55 0.001% * 0.1383% (0.41 0.02 0.02) = 0.000% HA GLN 30 - HG12 ILE 89 17.95 +/- 0.48 0.002% * 0.0526% (0.15 0.02 0.02) = 0.000% QB SER 13 - HG12 ILE 89 25.97 +/- 1.52 0.000% * 0.3226% (0.95 0.02 0.02) = 0.000% HB3 SER 82 - HG3 LYS+ 99 23.51 +/- 0.93 0.000% * 0.0950% (0.28 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 LYS+ 99 28.88 +/- 1.10 0.000% * 0.0274% (0.08 0.02 0.02) = 0.000% Distance limit 4.08 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 = 0.628, support = 5.37, residual support = 203.8: * O T HB ILE 89 - HG12 ILE 89 2.80 +/- 0.11 26.583% * 77.1980% (0.80 5.17 215.49) = 75.514% kept O T HB2 LYS+ 99 - HG3 LYS+ 99 2.46 +/- 0.11 57.177% * 7.5230% (0.06 6.44 167.85) = 15.828% kept O HB3 LYS+ 99 - HG3 LYS+ 99 3.04 +/- 0.02 16.110% * 14.6056% (0.15 5.14 167.85) = 8.658% kept T HB VAL 43 - HG12 ILE 89 7.04 +/- 0.32 0.106% * 0.0831% (0.22 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 10.30 +/- 1.02 0.014% * 0.0654% (0.18 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 11.99 +/- 0.31 0.004% * 0.1038% (0.28 0.02 0.02) = 0.000% T HB VAL 43 - HG3 LYS+ 99 13.12 +/- 0.76 0.003% * 0.0337% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 16.47 +/- 0.42 0.001% * 0.1401% (0.38 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 16.37 +/- 0.43 0.001% * 0.0576% (0.15 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 19.64 +/- 0.63 0.000% * 0.1212% (0.32 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 18.70 +/- 0.64 0.000% * 0.0421% (0.11 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 24.47 +/- 1.00 0.000% * 0.0265% (0.07 0.02 0.02) = 0.000% Distance limit 2.93 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 = 6.16, residual support = 215.5: * O T QG2 ILE 89 - HG12 ILE 89 3.04 +/- 0.11 65.033% * 99.5595% (1.00 6.16 215.49) = 99.989% kept QD1 LEU 104 - HG3 LYS+ 99 3.41 +/- 0.28 34.781% * 0.0202% (0.06 0.02 19.89) = 0.011% QG1 VAL 83 - HG12 ILE 89 8.28 +/- 0.41 0.173% * 0.1702% (0.53 0.02 0.02) = 0.000% T QG2 ILE 89 - HG3 LYS+ 99 16.26 +/- 0.51 0.003% * 0.1312% (0.41 0.02 0.02) = 0.000% QD1 LEU 104 - HG12 ILE 89 14.21 +/- 0.20 0.006% * 0.0499% (0.15 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 LYS+ 99 15.81 +/- 0.81 0.004% * 0.0690% (0.21 0.02 0.02) = 0.000% Distance limit 3.51 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 2.45 +/- 0.14 99.957% * 97.7350% (0.78 3.96 89.66) = 100.000% kept T HB3 GLU- 79 - HA GLN 90 9.31 +/- 1.12 0.042% * 0.5828% (0.93 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLN 90 20.62 +/- 1.16 0.000% * 0.5828% (0.93 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLN 90 20.08 +/- 0.77 0.000% * 0.3737% (0.59 0.02 0.02) = 0.000% QB GLU- 36 - HA GLN 90 24.60 +/- 0.69 0.000% * 0.6039% (0.96 0.02 0.02) = 0.000% HB2 LYS+ 38 - HA GLN 90 27.80 +/- 0.75 0.000% * 0.1219% (0.19 0.02 0.02) = 0.000% Distance limit 4.50 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 = 3.96, residual support = 89.6: * O T HB3 GLN 90 - HA GLN 90 2.82 +/- 0.26 97.356% * 95.3067% (0.82 3.96 89.66) = 99.986% kept QB LYS+ 81 - HA GLN 90 5.74 +/- 1.01 2.352% * 0.5162% (0.88 0.02 0.02) = 0.013% HB2 MET 92 - HA GLN 90 7.75 +/- 0.08 0.253% * 0.2802% (0.48 0.02 0.02) = 0.001% QB LYS+ 106 - HA GLN 90 11.97 +/- 0.49 0.019% * 0.5314% (0.90 0.02 0.02) = 0.000% HB ILE 56 - HA GLN 90 13.57 +/- 0.78 0.010% * 0.5445% (0.93 0.02 0.02) = 0.000% HB3 GLN 30 - HA GLN 90 17.60 +/- 0.98 0.002% * 0.3724% (0.63 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA GLN 90 17.69 +/- 1.03 0.002% * 0.3491% (0.59 0.02 0.02) = 0.000% HB ILE 103 - HA GLN 90 17.22 +/- 0.40 0.002% * 0.3259% (0.55 0.02 0.02) = 0.000% HB3 ASP- 105 - HA GLN 90 17.95 +/- 0.50 0.002% * 0.3724% (0.63 0.02 0.02) = 0.000% QB LYS+ 33 - HA GLN 90 20.82 +/- 0.74 0.001% * 0.4399% (0.75 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLN 90 20.81 +/- 0.88 0.001% * 0.1777% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA GLN 90 27.73 +/- 0.53 0.000% * 0.4808% (0.82 0.02 0.02) = 0.000% HG3 PRO 68 - HA GLN 90 28.42 +/- 1.20 0.000% * 0.3028% (0.52 0.02 0.02) = 0.000% Distance limit 3.51 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 2.86 +/- 0.41 99.844% * 96.3997% (0.88 3.31 89.66) = 100.000% kept HG3 MET 92 - HA GLN 90 8.95 +/- 0.58 0.133% * 0.1002% (0.15 0.02 0.02) = 0.000% HB2 ASP- 44 - HA GLN 90 12.25 +/- 0.90 0.018% * 0.6435% (0.97 0.02 0.02) = 0.000% HB3 PHE 72 - HA GLN 90 17.63 +/- 1.36 0.002% * 0.6142% (0.93 0.02 0.02) = 0.000% HG12 ILE 119 - HA GLN 90 20.02 +/- 0.92 0.001% * 0.3676% (0.55 0.02 0.02) = 0.000% QG GLU- 15 - HA GLN 90 23.00 +/- 1.59 0.000% * 0.6478% (0.98 0.02 0.02) = 0.000% QG GLU- 14 - HA GLN 90 23.13 +/- 1.72 0.000% * 0.6364% (0.96 0.02 0.02) = 0.000% HB2 GLU- 29 - HA GLN 90 19.62 +/- 0.97 0.001% * 0.1446% (0.22 0.02 0.02) = 0.000% QB MET 11 - HA GLN 90 31.64 +/- 1.93 0.000% * 0.4460% (0.67 0.02 0.02) = 0.000% Distance limit 3.24 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 2.45 +/- 0.14 99.950% * 97.4342% (0.78 3.96 89.66) = 100.000% kept T HA GLN 90 - HB3 GLU- 79 9.31 +/- 1.12 0.042% * 0.3559% (0.57 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 14.27 +/- 0.54 0.003% * 0.4632% (0.74 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLU- 79 16.20 +/- 0.70 0.001% * 0.1767% (0.28 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 18.37 +/- 1.03 0.001% * 0.3352% (0.53 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 19.73 +/- 0.83 0.000% * 0.4973% (0.79 0.02 0.02) = 0.000% HA VAL 42 - HB2 GLN 90 17.38 +/- 0.49 0.001% * 0.2442% (0.39 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 15.64 +/- 0.76 0.002% * 0.0774% (0.12 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 22.15 +/- 0.85 0.000% * 0.3599% (0.57 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 20.42 +/- 0.90 0.000% * 0.0560% (0.09 0.02 0.02) = 0.000% Distance limit 3.70 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 99.724% * 91.9143% (0.67 3.99 89.66) = 99.999% kept QB LYS+ 81 - HB2 GLN 90 5.33 +/- 1.04 0.218% * 0.4947% (0.72 0.02 0.02) = 0.001% QB LYS+ 81 - HB3 GLU- 79 6.40 +/- 0.43 0.045% * 0.3580% (0.52 0.02 1.54) = 0.000% HB2 MET 92 - HB2 GLN 90 8.52 +/- 0.43 0.008% * 0.2685% (0.39 0.02 0.02) = 0.000% T HB3 GLN 90 - HB3 GLU- 79 11.34 +/- 1.23 0.002% * 0.3334% (0.48 0.02 0.02) = 0.000% QB LYS+ 106 - HB2 GLN 90 12.97 +/- 0.67 0.001% * 0.5092% (0.74 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 GLU- 79 13.26 +/- 0.67 0.001% * 0.2582% (0.37 0.02 0.02) = 0.000% HB ILE 56 - HB2 GLN 90 15.25 +/- 0.61 0.000% * 0.5218% (0.76 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 GLU- 79 16.84 +/- 0.89 0.000% * 0.3685% (0.53 0.02 0.02) = 0.000% HB2 MET 92 - HB3 GLU- 79 15.40 +/- 1.14 0.000% * 0.1943% (0.28 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 GLU- 79 16.79 +/- 0.59 0.000% * 0.3051% (0.44 0.02 0.02) = 0.000% HB ILE 56 - HB3 GLU- 79 18.03 +/- 0.89 0.000% * 0.3776% (0.55 0.02 0.02) = 0.000% HB ILE 103 - HB2 GLN 90 18.17 +/- 0.66 0.000% * 0.3123% (0.45 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 GLN 90 19.09 +/- 1.04 0.000% * 0.3346% (0.49 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 GLN 90 19.41 +/- 1.14 0.000% * 0.3568% (0.52 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 GLN 90 19.51 +/- 0.50 0.000% * 0.3568% (0.52 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 GLU- 79 20.16 +/- 0.91 0.000% * 0.2421% (0.35 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 GLN 90 22.42 +/- 0.88 0.000% * 0.4216% (0.61 0.02 0.02) = 0.000% HB ILE 103 - HB3 GLU- 79 20.89 +/- 0.89 0.000% * 0.2260% (0.33 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 GLU- 79 21.57 +/- 0.94 0.000% * 0.2582% (0.37 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 GLN 90 22.82 +/- 0.62 0.000% * 0.1703% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB3 GLU- 79 26.45 +/- 0.70 0.000% * 0.3334% (0.48 0.02 0.02) = 0.000% HB3 PRO 58 - HB3 GLU- 79 22.55 +/- 0.64 0.000% * 0.1232% (0.18 0.02 0.02) = 0.000% T HB3 LYS+ 38 - HB2 GLN 90 29.38 +/- 0.61 0.000% * 0.4607% (0.67 0.02 0.02) = 0.000% HG3 PRO 68 - HB3 GLU- 79 27.06 +/- 0.66 0.000% * 0.2100% (0.30 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 GLN 90 30.60 +/- 1.16 0.000% * 0.2902% (0.42 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 2.30 +/- 0.11 99.930% * 94.0979% (0.72 3.63 89.66) = 100.000% kept T QG GLN 90 - HB3 GLU- 79 9.61 +/- 2.07 0.035% * 0.3753% (0.52 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLU- 79 12.33 +/- 0.70 0.005% * 0.4148% (0.57 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLN 90 9.61 +/- 0.77 0.022% * 0.0892% (0.12 0.02 0.02) = 0.000% HB2 ASP- 44 - HB2 GLN 90 14.56 +/- 0.77 0.002% * 0.5731% (0.79 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLU- 79 15.78 +/- 0.78 0.001% * 0.3959% (0.55 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB3 GLU- 79 13.31 +/- 0.76 0.003% * 0.0932% (0.13 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLU- 79 17.80 +/- 1.54 0.001% * 0.4102% (0.57 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLU- 79 19.00 +/- 1.26 0.000% * 0.4175% (0.58 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 GLN 90 19.90 +/- 1.31 0.000% * 0.5470% (0.76 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 79 16.00 +/- 1.30 0.001% * 0.0646% (0.09 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 GLN 90 21.85 +/- 0.66 0.000% * 0.3274% (0.45 0.02 0.02) = 0.000% QG GLU- 15 - HB2 GLN 90 24.94 +/- 1.71 0.000% * 0.5769% (0.80 0.02 0.02) = 0.000% QG GLU- 14 - HB2 GLN 90 25.01 +/- 1.79 0.000% * 0.5668% (0.78 0.02 0.02) = 0.000% T HB2 GLU- 29 - HB2 GLN 90 21.16 +/- 1.14 0.000% * 0.1287% (0.18 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLU- 79 23.52 +/- 0.91 0.000% * 0.2369% (0.33 0.02 0.02) = 0.000% T QB MET 11 - HB3 GLU- 79 26.04 +/- 2.36 0.000% * 0.2874% (0.40 0.02 0.02) = 0.000% T QB MET 11 - HB2 GLN 90 33.51 +/- 1.92 0.000% * 0.3972% (0.55 0.02 0.02) = 0.000% Distance limit 2.43 A violated in 0 structures by 0.02 A, kept. Peak 1053 (4.46, 1.87, 31.73 ppm): 5 chemical-shift based assignments, quality = 0.819, support = 3.96, residual support = 89.7: * O T HA GLN 90 - HB3 GLN 90 2.82 +/- 0.26 99.982% * 98.7019% (0.82 3.96 89.66) = 100.000% kept HA ALA 110 - HB3 GLN 90 13.86 +/- 0.75 0.009% * 0.4689% (0.77 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 90 17.13 +/- 0.63 0.002% * 0.2473% (0.41 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLN 90 19.59 +/- 0.74 0.001% * 0.5035% (0.83 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLN 90 14.94 +/- 0.86 0.006% * 0.0784% (0.13 0.02 0.02) = 0.000% Distance limit 3.71 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 99.998% * 97.7502% (0.67 3.99 89.66) = 100.000% kept T HB3 GLU- 79 - HB3 GLN 90 11.34 +/- 1.23 0.002% * 0.5789% (0.79 0.02 0.02) = 0.000% HB3 GLU- 29 - HB3 GLN 90 22.50 +/- 1.30 0.000% * 0.5789% (0.79 0.02 0.02) = 0.000% HG3 GLU- 29 - HB3 GLN 90 21.75 +/- 1.06 0.000% * 0.3712% (0.51 0.02 0.02) = 0.000% QB GLU- 36 - HB3 GLN 90 25.99 +/- 0.88 0.000% * 0.5998% (0.82 0.02 0.02) = 0.000% T HB2 LYS+ 38 - HB3 GLN 90 29.21 +/- 1.07 0.000% * 0.1211% (0.17 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 2.48 +/- 0.12 99.955% * 96.7055% (0.75 3.63 89.66) = 100.000% kept HG3 MET 92 - HB3 GLN 90 9.34 +/- 0.73 0.041% * 0.0917% (0.13 0.02 0.02) = 0.000% HB2 ASP- 44 - HB3 GLN 90 14.58 +/- 0.63 0.003% * 0.5889% (0.83 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 GLN 90 19.94 +/- 1.25 0.000% * 0.5620% (0.79 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 GLN 90 21.43 +/- 0.80 0.000% * 0.3364% (0.47 0.02 0.02) = 0.000% QG GLU- 15 - HB3 GLN 90 25.08 +/- 1.49 0.000% * 0.5928% (0.83 0.02 0.02) = 0.000% QG GLU- 14 - HB3 GLN 90 25.36 +/- 1.61 0.000% * 0.5824% (0.82 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLN 90 21.49 +/- 1.23 0.000% * 0.1323% (0.19 0.02 0.02) = 0.000% QB MET 11 - HB3 GLN 90 33.81 +/- 2.01 0.000% * 0.4081% (0.57 0.02 0.02) = 0.000% Distance limit 3.04 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 2.86 +/- 0.41 99.929% * 98.4497% (0.88 3.31 89.66) = 100.000% kept HA ALA 110 - QG GLN 90 12.12 +/- 0.94 0.032% * 0.5600% (0.83 0.02 0.02) = 0.000% HA VAL 107 - QG GLN 90 12.66 +/- 1.14 0.028% * 0.0936% (0.14 0.02 0.02) = 0.000% HA VAL 42 - QG GLN 90 14.25 +/- 0.72 0.007% * 0.2953% (0.44 0.02 0.02) = 0.000% HA PHE 55 - QG GLN 90 17.42 +/- 0.80 0.003% * 0.6013% (0.89 0.02 0.02) = 0.000% Distance limit 3.70 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 2.30 +/- 0.11 99.964% * 97.5321% (0.72 3.63 89.66) = 100.000% kept T HB3 GLU- 79 - QG GLN 90 9.61 +/- 2.07 0.035% * 0.6350% (0.85 0.02 0.02) = 0.000% HB3 GLU- 29 - QG GLN 90 19.13 +/- 2.10 0.000% * 0.6350% (0.85 0.02 0.02) = 0.000% T HG3 GLU- 29 - QG GLN 90 18.51 +/- 1.94 0.000% * 0.4071% (0.54 0.02 0.02) = 0.000% QB GLU- 36 - QG GLN 90 22.21 +/- 1.20 0.000% * 0.6580% (0.88 0.02 0.02) = 0.000% HB2 LYS+ 38 - QG GLN 90 24.96 +/- 1.17 0.000% * 0.1328% (0.18 0.02 0.02) = 0.000% Distance limit 2.56 A violated in 0 structures by 0.00 A, kept. Peak 1059 (1.87, 2.27, 34.07 ppm): 13 chemical-shift based assignments, quality = 0.749, support = 3.63, residual support = 89.6: * O T HB3 GLN 90 - QG GLN 90 2.48 +/- 0.12 95.202% * 94.8960% (0.75 3.63 89.66) = 99.971% kept QB LYS+ 81 - QG GLN 90 5.24 +/- 1.60 4.485% * 0.5614% (0.80 0.02 0.02) = 0.028% T HB2 MET 92 - QG GLN 90 7.44 +/- 1.42 0.278% * 0.3047% (0.44 0.02 0.02) = 0.001% QB LYS+ 106 - QG GLN 90 10.24 +/- 0.82 0.024% * 0.5779% (0.83 0.02 0.02) = 0.000% HB ILE 56 - QG GLN 90 13.21 +/- 0.61 0.004% * 0.5922% (0.85 0.02 0.02) = 0.000% HB ILE 103 - QG GLN 90 14.68 +/- 0.60 0.002% * 0.3544% (0.51 0.02 0.02) = 0.000% HB3 GLN 30 - QG GLN 90 16.44 +/- 1.67 0.001% * 0.4050% (0.58 0.02 0.02) = 0.000% HB3 ASP- 105 - QG GLN 90 15.98 +/- 0.63 0.001% * 0.4050% (0.58 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG GLN 90 17.35 +/- 0.63 0.001% * 0.3797% (0.54 0.02 0.02) = 0.000% QB LYS+ 33 - QG GLN 90 19.15 +/- 1.30 0.001% * 0.4784% (0.69 0.02 0.02) = 0.000% HB3 PRO 58 - QG GLN 90 19.79 +/- 0.37 0.000% * 0.1932% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG GLN 90 24.86 +/- 0.64 0.000% * 0.5229% (0.75 0.02 0.02) = 0.000% HG3 PRO 68 - QG GLN 90 26.21 +/- 1.31 0.000% * 0.3293% (0.47 0.02 0.02) = 0.000% Distance limit 3.00 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 = 2.26, residual support = 12.4: * O T QB ALA 91 - HA ALA 91 2.14 +/- 0.01 99.979% * 94.9471% (1.00 2.26 12.42) = 100.000% kept QG2 ILE 56 - HA ALA 91 9.15 +/- 0.33 0.017% * 0.6088% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA ALA 91 12.83 +/- 1.03 0.002% * 0.5085% (0.61 0.02 0.02) = 0.000% T QG2 THR 23 - HA ALA 91 16.02 +/- 1.06 0.001% * 0.1867% (0.22 0.02 0.02) = 0.000% QB ALA 34 - HA ALA 91 19.71 +/- 0.48 0.000% * 0.4411% (0.53 0.02 0.02) = 0.000% T QG2 THR 39 - HA ALA 91 22.24 +/- 0.37 0.000% * 0.8384% (1.00 0.02 0.02) = 0.000% HG13 ILE 19 - HA ALA 91 22.41 +/- 0.67 0.000% * 0.7003% (0.84 0.02 0.02) = 0.000% HG LEU 71 - HA ALA 91 23.73 +/- 1.02 0.000% * 0.4747% (0.57 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA ALA 91 25.77 +/- 0.68 0.000% * 0.5424% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA ALA 91 31.12 +/- 0.72 0.000% * 0.7519% (0.90 0.02 0.02) = 0.000% Distance limit 3.07 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 = 2.26, residual support = 12.4: * O T HA ALA 91 - QB ALA 91 2.14 +/- 0.01 99.782% * 96.2970% (1.00 2.26 12.42) = 100.000% kept HA TRP 27 - QG2 THR 23 6.90 +/- 0.87 0.150% * 0.0825% (0.10 0.02 2.00) = 0.000% HA VAL 107 - QB ALA 91 10.92 +/- 1.24 0.009% * 0.8206% (0.97 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 91 8.96 +/- 0.94 0.036% * 0.1683% (0.20 0.02 0.02) = 0.000% HA PRO 52 - QB ALA 91 9.46 +/- 0.77 0.016% * 0.2625% (0.31 0.02 0.02) = 0.000% HA TRP 27 - QG2 THR 39 11.63 +/- 0.60 0.004% * 0.3707% (0.44 0.02 0.02) = 0.000% HA TRP 27 - QB ALA 91 16.34 +/- 0.43 0.001% * 0.7850% (0.92 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 39 16.35 +/- 0.28 0.001% * 0.3875% (0.46 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 23 16.02 +/- 1.06 0.001% * 0.0894% (0.11 0.02 0.02) = 0.000% T HA ALA 91 - QG2 THR 39 22.24 +/- 0.37 0.000% * 0.4015% (0.47 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 39 18.78 +/- 0.49 0.000% * 0.0795% (0.09 0.02 0.02) = 0.000% HA VAL 107 - QG2 THR 23 20.94 +/- 0.56 0.000% * 0.0863% (0.10 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 39 23.35 +/- 0.42 0.000% * 0.1239% (0.15 0.02 0.02) = 0.000% HA PRO 52 - QG2 THR 23 20.69 +/- 0.70 0.000% * 0.0276% (0.03 0.02 0.02) = 0.000% HA ALA 110 - QG2 THR 23 20.04 +/- 0.66 0.000% * 0.0177% (0.02 0.02 0.02) = 0.000% Distance limit 2.76 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 = 127.3: * O T HA PRO 93 - HD2 PRO 93 3.98 +/- 0.00 100.000% *100.0000% (0.73 5.31 127.28) = 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 = 0.685, support = 5.01, residual support = 117.2: * O T HB2 PRO 93 - HD2 PRO 93 4.04 +/- 0.00 32.094% * 94.3264% (0.73 5.40 127.28) = 91.742% kept HG3 PRO 52 - HD2 PRO 93 3.56 +/- 0.35 67.327% * 4.0449% (0.22 0.75 4.69) = 8.253% kept HB VAL 108 - HD2 PRO 93 8.72 +/- 0.58 0.376% * 0.2798% (0.58 0.02 0.02) = 0.003% HB2 ARG+ 54 - HD2 PRO 93 10.08 +/- 0.57 0.138% * 0.3031% (0.63 0.02 0.02) = 0.001% HG2 PRO 58 - HD2 PRO 93 11.73 +/- 0.45 0.053% * 0.1079% (0.22 0.02 0.02) = 0.000% HB ILE 119 - HD2 PRO 93 15.69 +/- 0.67 0.009% * 0.1979% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 PRO 93 21.89 +/- 0.51 0.001% * 0.1979% (0.41 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 PRO 93 22.41 +/- 0.59 0.001% * 0.0972% (0.20 0.02 0.02) = 0.000% HB2 GLU- 14 - HD2 PRO 93 26.28 +/- 1.68 0.000% * 0.1312% (0.27 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 PRO 93 27.24 +/- 0.54 0.000% * 0.1701% (0.35 0.02 0.02) = 0.000% HG2 MET 11 - HD2 PRO 93 36.21 +/- 2.38 0.000% * 0.1437% (0.30 0.02 0.02) = 0.000% Distance limit 4.22 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 = 127.3: * O T HG2 PRO 93 - HD2 PRO 93 2.30 +/- 0.00 96.551% * 97.2556% (0.73 4.00 127.28) = 99.994% kept HB3 PRO 52 - HD2 PRO 93 4.05 +/- 0.25 3.447% * 0.1501% (0.22 0.02 4.69) = 0.006% QB LYS+ 65 - HD2 PRO 93 17.37 +/- 0.31 0.001% * 0.4062% (0.61 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 PRO 93 17.93 +/- 0.69 0.000% * 0.4361% (0.65 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 PRO 93 18.05 +/- 0.41 0.000% * 0.2753% (0.41 0.02 0.02) = 0.000% HB VAL 41 - HD2 PRO 93 19.43 +/- 0.70 0.000% * 0.3531% (0.53 0.02 0.02) = 0.000% QB LYS+ 102 - HD2 PRO 93 21.12 +/- 0.44 0.000% * 0.4489% (0.67 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 PRO 93 21.27 +/- 0.46 0.000% * 0.3894% (0.58 0.02 0.02) = 0.000% HG LEU 123 - HD2 PRO 93 21.03 +/- 0.85 0.000% * 0.1501% (0.22 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 PRO 93 21.63 +/- 0.81 0.000% * 0.1352% (0.20 0.02 0.02) = 0.000% Distance limit 3.27 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 = 127.3: * O T HD3 PRO 93 - HD2 PRO 93 1.75 +/- 0.00 99.901% * 97.7197% (0.65 4.00 127.28) = 100.000% kept QB PHE 55 - HD2 PRO 93 6.02 +/- 0.61 0.076% * 0.4362% (0.58 0.02 0.02) = 0.000% HB3 CYS 53 - HD2 PRO 93 7.50 +/- 0.63 0.019% * 0.5400% (0.72 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 93 10.48 +/- 0.44 0.002% * 0.2866% (0.38 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 93 12.06 +/- 0.94 0.001% * 0.5448% (0.73 0.02 0.02) = 0.000% T HD3 PRO 68 - HD2 PRO 93 23.25 +/- 0.62 0.000% * 0.4726% (0.63 0.02 0.02) = 0.000% Distance limit 2.66 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 = 127.3: * O T HA PRO 93 - HD3 PRO 93 3.79 +/- 0.00 99.996% * 99.9331% (0.90 5.31 127.28) = 100.000% kept T HA PRO 93 - HD3 PRO 68 21.04 +/- 0.72 0.004% * 0.0669% (0.16 0.02 0.02) = 0.000% Distance limit 4.09 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 = 0.44, support = 3.15, residual support = 37.0: HG3 PRO 52 - HD3 PRO 93 2.06 +/- 0.24 95.386% * 11.6289% (0.28 2.35 4.69) = 73.655% kept * O T HB2 PRO 93 - HD3 PRO 93 3.53 +/- 0.00 4.585% * 86.5363% (0.90 5.40 127.28) = 26.344% kept T HB2 ARG+ 54 - HD3 PRO 93 9.62 +/- 0.50 0.011% * 0.2781% (0.78 0.02 0.02) = 0.000% HB VAL 108 - HD3 PRO 93 10.37 +/- 0.60 0.009% * 0.2567% (0.72 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 93 12.06 +/- 0.31 0.003% * 0.0990% (0.28 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 68 12.68 +/- 1.06 0.004% * 0.0323% (0.09 0.02 0.02) = 0.000% HB ILE 119 - HD3 PRO 93 16.77 +/- 0.57 0.000% * 0.1815% (0.51 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 68 15.95 +/- 0.55 0.001% * 0.0323% (0.09 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 68 14.93 +/- 1.11 0.001% * 0.0214% (0.06 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 PRO 93 21.69 +/- 0.54 0.000% * 0.1815% (0.51 0.02 0.02) = 0.000% HG2 PRO 58 - HD3 PRO 68 15.94 +/- 0.63 0.001% * 0.0176% (0.05 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 68 18.54 +/- 1.38 0.000% * 0.0278% (0.08 0.02 0.02) = 0.000% T HB2 PRO 93 - HD3 PRO 68 20.36 +/- 0.67 0.000% * 0.0571% (0.16 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 93 22.04 +/- 0.62 0.000% * 0.0891% (0.25 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 PRO 68 17.19 +/- 0.68 0.000% * 0.0159% (0.04 0.02 0.02) = 0.000% T HB2 GLU- 14 - HD3 PRO 93 25.71 +/- 1.70 0.000% * 0.1203% (0.34 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 PRO 93 27.85 +/- 0.59 0.000% * 0.1561% (0.44 0.02 0.02) = 0.000% HB VAL 108 - HD3 PRO 68 23.37 +/- 0.81 0.000% * 0.0457% (0.13 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 68 20.93 +/- 2.26 0.000% * 0.0235% (0.07 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HD3 PRO 68 24.75 +/- 0.59 0.000% * 0.0495% (0.14 0.02 0.02) = 0.000% HG3 PRO 52 - HD3 PRO 68 24.30 +/- 0.66 0.000% * 0.0176% (0.05 0.02 0.02) = 0.000% T HG2 MET 11 - HD3 PRO 93 35.67 +/- 2.49 0.000% * 0.1318% (0.37 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.879, support = 3.93, residual support = 123.8: * O T HG2 PRO 93 - HD3 PRO 93 2.91 +/- 0.00 70.631% * 87.0830% (0.90 4.00 127.28) = 97.180% kept T HB3 PRO 52 - HD3 PRO 93 3.66 +/- 0.20 17.625% * 10.0792% (0.28 1.50 4.69) = 2.807% kept QB LYS+ 66 - HD3 PRO 68 4.34 +/- 0.71 10.864% * 0.0695% (0.14 0.02 0.02) = 0.012% QB LYS+ 65 - HD3 PRO 68 6.51 +/- 0.77 0.719% * 0.0647% (0.13 0.02 0.02) = 0.001% HG LEU 123 - HD3 PRO 68 10.37 +/- 1.70 0.082% * 0.0239% (0.05 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 68 11.54 +/- 0.54 0.018% * 0.0621% (0.13 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 68 10.54 +/- 1.56 0.047% * 0.0215% (0.04 0.02 0.02) = 0.000% QB LYS+ 65 - HD3 PRO 93 17.41 +/- 0.26 0.002% * 0.3637% (0.75 0.02 0.02) = 0.000% QB LYS+ 66 - HD3 PRO 93 18.36 +/- 0.54 0.001% * 0.3905% (0.80 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 68 14.50 +/- 0.87 0.005% * 0.0563% (0.12 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 93 18.86 +/- 0.41 0.001% * 0.2465% (0.51 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 93 19.80 +/- 0.61 0.001% * 0.3162% (0.65 0.02 0.02) = 0.000% HB2 LEU 71 - HD3 PRO 93 21.38 +/- 0.47 0.000% * 0.3487% (0.72 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 93 21.95 +/- 0.40 0.000% * 0.4019% (0.83 0.02 0.02) = 0.000% QB LYS+ 102 - HD3 PRO 68 18.00 +/- 1.13 0.001% * 0.0715% (0.15 0.02 0.02) = 0.000% HB3 GLN 17 - HD3 PRO 93 21.21 +/- 0.85 0.000% * 0.1211% (0.25 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 93 22.01 +/- 0.76 0.000% * 0.1344% (0.28 0.02 0.02) = 0.000% T HG2 PRO 93 - HD3 PRO 68 21.31 +/- 0.65 0.000% * 0.0775% (0.16 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 68 19.80 +/- 1.16 0.001% * 0.0439% (0.09 0.02 0.02) = 0.000% T HB3 PRO 52 - HD3 PRO 68 25.51 +/- 0.66 0.000% * 0.0239% (0.05 0.02 0.02) = 0.000% Distance limit 3.32 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 = 127.3: * O T HD2 PRO 93 - HD3 PRO 93 1.75 +/- 0.00 99.995% * 98.6141% (0.65 4.00 127.28) = 100.000% kept HA THR 77 - HD3 PRO 93 9.33 +/- 0.48 0.005% * 0.6090% (0.80 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 93 19.05 +/- 0.47 0.000% * 0.4931% (0.65 0.02 0.02) = 0.000% HB2 TRP 27 - HD3 PRO 68 22.35 +/- 0.56 0.000% * 0.0878% (0.12 0.02 0.02) = 0.000% T HD2 PRO 93 - HD3 PRO 68 23.25 +/- 0.62 0.000% * 0.0878% (0.12 0.02 0.02) = 0.000% HA THR 77 - HD3 PRO 68 25.23 +/- 0.68 0.000% * 0.1084% (0.14 0.02 0.02) = 0.000% Distance limit 2.79 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 = 127.3: * O T HB2 PRO 93 - HA PRO 93 2.30 +/- 0.00 99.212% * 98.3650% (1.00 5.98 127.28) = 99.999% kept HG3 PRO 52 - HA PRO 93 5.20 +/- 0.14 0.758% * 0.1016% (0.31 0.02 4.69) = 0.001% HB VAL 108 - HA PRO 93 9.81 +/- 0.67 0.018% * 0.2635% (0.80 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA PRO 93 12.23 +/- 0.42 0.005% * 0.2854% (0.87 0.02 0.02) = 0.000% HG2 PRO 58 - HA PRO 93 12.04 +/- 0.40 0.005% * 0.1016% (0.31 0.02 0.02) = 0.000% HB ILE 119 - HA PRO 93 15.47 +/- 0.47 0.001% * 0.1863% (0.57 0.02 0.02) = 0.000% HB2 GLN 30 - HA PRO 93 18.07 +/- 0.53 0.000% * 0.1863% (0.57 0.02 0.02) = 0.000% T HG3 GLN 30 - HA PRO 93 18.55 +/- 0.60 0.000% * 0.0915% (0.28 0.02 0.02) = 0.000% HB2 GLU- 14 - HA PRO 93 22.88 +/- 1.55 0.000% * 0.1235% (0.38 0.02 0.02) = 0.000% HB3 GLU- 100 - HA PRO 93 24.22 +/- 0.63 0.000% * 0.1602% (0.49 0.02 0.02) = 0.000% HG2 MET 11 - HA PRO 93 32.91 +/- 2.32 0.000% * 0.1353% (0.41 0.02 0.02) = 0.000% Distance limit 3.34 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 = 127.3: * O T HG2 PRO 93 - HA PRO 93 3.97 +/- 0.00 97.251% * 97.9201% (1.00 5.31 127.28) = 99.997% kept HB3 PRO 52 - HA PRO 93 7.27 +/- 0.20 2.620% * 0.1138% (0.31 0.02 4.69) = 0.003% QB LYS+ 65 - HA PRO 93 15.74 +/- 0.32 0.025% * 0.3078% (0.84 0.02 0.02) = 0.000% QB LYS+ 66 - HA PRO 93 16.47 +/- 0.30 0.019% * 0.3305% (0.90 0.02 0.02) = 0.000% HB VAL 41 - HA PRO 93 16.09 +/- 0.58 0.023% * 0.2676% (0.73 0.02 0.02) = 0.000% HG12 ILE 103 - HA PRO 93 15.55 +/- 0.45 0.028% * 0.2087% (0.57 0.02 0.02) = 0.000% HB2 LEU 71 - HA PRO 93 17.78 +/- 0.48 0.012% * 0.2951% (0.80 0.02 0.02) = 0.000% QB LYS+ 102 - HA PRO 93 19.03 +/- 0.36 0.008% * 0.3402% (0.92 0.02 0.02) = 0.000% HB3 GLN 17 - HA PRO 93 18.74 +/- 0.76 0.009% * 0.1025% (0.28 0.02 0.02) = 0.000% HG LEU 123 - HA PRO 93 20.40 +/- 0.61 0.005% * 0.1138% (0.31 0.02 0.02) = 0.000% Distance limit 4.65 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 = 127.3: * O T HD2 PRO 93 - HA PRO 93 3.98 +/- 0.00 97.584% * 99.1658% (0.73 5.31 127.28) = 99.989% kept HA THR 77 - HA PRO 93 7.49 +/- 0.46 2.390% * 0.4610% (0.90 0.02 0.02) = 0.011% HB2 TRP 27 - HA PRO 93 15.69 +/- 0.48 0.026% * 0.3732% (0.73 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.29 A, kept. Peak 1079 (3.34, 5.07, 63.17 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 5.31, residual support = 127.3: * O T HD3 PRO 93 - HA PRO 93 3.79 +/- 0.00 97.013% * 98.2738% (0.90 5.31 127.28) = 99.989% kept HB3 CYS 53 - HA PRO 93 7.54 +/- 0.52 1.727% * 0.4088% (0.99 0.02 0.02) = 0.007% QB PHE 55 - HA PRO 93 8.33 +/- 0.53 0.935% * 0.3302% (0.80 0.02 0.02) = 0.003% HB2 PHE 59 - HA PRO 93 10.16 +/- 0.56 0.282% * 0.2170% (0.53 0.02 0.02) = 0.001% HD2 ARG+ 54 - HA PRO 93 14.09 +/- 0.75 0.040% * 0.4124% (1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HA PRO 93 21.04 +/- 0.72 0.003% * 0.3578% (0.87 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 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 = 127.3: * O T HG2 PRO 93 - HB2 PRO 93 2.96 +/- 0.00 98.013% * 97.7682% (1.00 5.40 127.28) = 99.999% kept T HB3 PRO 52 - HB2 PRO 93 6.41 +/- 0.42 1.038% * 0.1118% (0.31 0.02 4.69) = 0.001% HB2 LEU 71 - HG3 GLN 30 7.11 +/- 0.91 0.737% * 0.0226% (0.06 0.02 0.02) = 0.000% HB VAL 41 - HG3 GLN 30 9.43 +/- 1.40 0.155% * 0.0205% (0.06 0.02 0.02) = 0.000% QB LYS+ 65 - HB2 PRO 93 14.55 +/- 0.25 0.007% * 0.3026% (0.84 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 PRO 93 15.65 +/- 0.40 0.005% * 0.3249% (0.90 0.02 0.02) = 0.000% HB VAL 41 - HB2 PRO 93 17.05 +/- 0.56 0.003% * 0.2630% (0.73 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 PRO 93 18.17 +/- 0.50 0.002% * 0.2901% (0.80 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 PRO 93 17.17 +/- 0.49 0.003% * 0.2051% (0.57 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 PRO 93 20.28 +/- 0.35 0.001% * 0.3344% (0.92 0.02 0.02) = 0.000% HB3 GLN 17 - HB2 PRO 93 17.81 +/- 0.76 0.002% * 0.1007% (0.28 0.02 0.02) = 0.000% T HB3 GLN 17 - HG3 GLN 30 12.52 +/- 0.81 0.018% * 0.0078% (0.02 0.02 0.02) = 0.000% HG LEU 123 - HB2 PRO 93 19.70 +/- 0.63 0.001% * 0.1118% (0.31 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 GLN 30 16.05 +/- 0.82 0.004% * 0.0236% (0.07 0.02 0.02) = 0.000% QB LYS+ 102 - HG3 GLN 30 16.47 +/- 0.93 0.004% * 0.0261% (0.07 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 GLN 30 15.87 +/- 1.15 0.005% * 0.0160% (0.04 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 GLN 30 17.07 +/- 0.56 0.003% * 0.0253% (0.07 0.02 0.02) = 0.000% T HG2 PRO 93 - HG3 GLN 30 21.60 +/- 0.68 0.001% * 0.0282% (0.08 0.02 0.02) = 0.000% HG LEU 123 - HG3 GLN 30 24.44 +/- 1.06 0.000% * 0.0087% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 GLN 30 25.31 +/- 0.68 0.000% * 0.0087% (0.02 0.02 0.02) = 0.000% Distance limit 2.99 A violated in 0 structures by 0.00 A, kept. Peak 1083 (3.58, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 127.3: * O T HD2 PRO 93 - HB2 PRO 93 4.04 +/- 0.00 96.497% * 99.0869% (0.73 5.40 127.28) = 99.995% kept HA THR 77 - HB2 PRO 93 8.99 +/- 0.52 0.851% * 0.4534% (0.90 0.02 0.02) = 0.004% HB2 TRP 27 - HG3 GLN 30 7.69 +/- 0.71 2.612% * 0.0286% (0.06 0.02 0.02) = 0.001% HB2 TRP 27 - HB2 PRO 93 16.94 +/- 0.68 0.018% * 0.3671% (0.73 0.02 0.02) = 0.000% HA THR 77 - HG3 GLN 30 16.86 +/- 0.70 0.019% * 0.0353% (0.07 0.02 0.02) = 0.000% T HD2 PRO 93 - HG3 GLN 30 22.41 +/- 0.59 0.003% * 0.0286% (0.06 0.02 0.02) = 0.000% Distance limit 4.79 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 = 5.4, residual support = 127.2: * O T HD3 PRO 93 - HB2 PRO 93 3.53 +/- 0.00 91.032% * 98.1425% (0.90 5.40 127.28) = 99.962% kept HB3 CYS 53 - HB2 PRO 93 5.59 +/- 0.44 6.542% * 0.4019% (0.99 0.02 0.02) = 0.029% QB PHE 55 - HB2 PRO 93 6.91 +/- 0.62 1.983% * 0.3247% (0.80 0.02 0.02) = 0.007% HB2 PHE 59 - HB2 PRO 93 9.00 +/- 0.55 0.365% * 0.2133% (0.53 0.02 0.02) = 0.001% T HD2 ARG+ 54 - HB2 PRO 93 12.10 +/- 0.72 0.061% * 0.4054% (1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HB2 PRO 93 20.36 +/- 0.67 0.003% * 0.3517% (0.87 0.02 0.02) = 0.000% T HD3 PRO 68 - HG3 GLN 30 17.19 +/- 0.68 0.007% * 0.0274% (0.07 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 GLN 30 21.61 +/- 0.66 0.002% * 0.0313% (0.08 0.02 0.02) = 0.000% T HD3 PRO 93 - HG3 GLN 30 22.04 +/- 0.62 0.002% * 0.0283% (0.07 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 GLN 30 20.77 +/- 0.80 0.002% * 0.0166% (0.04 0.02 0.02) = 0.000% QB PHE 55 - HG3 GLN 30 23.08 +/- 0.49 0.001% * 0.0253% (0.06 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 GLN 30 28.90 +/- 0.94 0.000% * 0.0316% (0.08 0.02 0.02) = 0.000% Distance limit 4.25 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 = 127.3: * O T HA PRO 93 - HG2 PRO 93 3.97 +/- 0.00 100.000% *100.0000% (1.00 5.31 127.28) = 100.000% kept Distance limit 4.99 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 = 127.3: * O T HB2 PRO 93 - HG2 PRO 93 2.96 +/- 0.00 84.945% * 98.1923% (1.00 5.40 127.28) = 99.979% kept T HG3 PRO 52 - HG2 PRO 93 4.09 +/- 0.45 14.763% * 0.1123% (0.31 0.02 4.69) = 0.020% HB2 ARG+ 54 - HG2 PRO 93 9.07 +/- 0.40 0.107% * 0.3156% (0.87 0.02 0.02) = 0.000% HB VAL 108 - HG2 PRO 93 9.31 +/- 0.60 0.096% * 0.2913% (0.80 0.02 0.02) = 0.000% T HG2 PRO 58 - HG2 PRO 93 9.54 +/- 0.42 0.079% * 0.1123% (0.31 0.02 0.02) = 0.000% HB ILE 119 - HG2 PRO 93 13.93 +/- 0.62 0.008% * 0.2060% (0.57 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 PRO 93 21.05 +/- 0.62 0.001% * 0.2060% (0.57 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 PRO 93 21.60 +/- 0.68 0.001% * 0.1012% (0.28 0.02 0.02) = 0.000% HB2 GLU- 14 - HG2 PRO 93 24.80 +/- 1.81 0.000% * 0.1365% (0.38 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 PRO 93 26.61 +/- 0.59 0.000% * 0.1771% (0.49 0.02 0.02) = 0.000% HG2 MET 11 - HG2 PRO 93 34.65 +/- 2.39 0.000% * 0.1496% (0.41 0.02 0.02) = 0.000% Distance limit 3.58 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 = 127.3: * O T HD2 PRO 93 - HG2 PRO 93 2.30 +/- 0.00 99.991% * 98.8948% (0.73 4.00 127.28) = 100.000% kept HA THR 77 - HG2 PRO 93 11.08 +/- 0.46 0.008% * 0.6107% (0.90 0.02 0.02) = 0.000% HB2 TRP 27 - HG2 PRO 93 19.44 +/- 0.52 0.000% * 0.4945% (0.73 0.02 0.02) = 0.000% Distance limit 3.70 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 = 127.2: * O T HD3 PRO 93 - HG2 PRO 93 2.91 +/- 0.00 94.142% * 97.7197% (0.90 4.00 127.28) = 99.971% kept QB PHE 55 - HG2 PRO 93 4.92 +/- 0.46 4.749% * 0.4362% (0.80 0.02 0.02) = 0.023% HB3 CYS 53 - HG2 PRO 93 6.48 +/- 0.62 0.905% * 0.5400% (0.99 0.02 0.02) = 0.005% HB2 PHE 59 - HG2 PRO 93 8.43 +/- 0.44 0.168% * 0.2866% (0.53 0.02 0.02) = 0.001% HD2 ARG+ 54 - HG2 PRO 93 11.12 +/- 0.81 0.034% * 0.5448% (1.00 0.02 0.02) = 0.000% T HD3 PRO 68 - HG2 PRO 93 21.31 +/- 0.65 0.001% * 0.4726% (0.87 0.02 0.02) = 0.000% Distance limit 3.78 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 = 25.2: * O T HB THR 94 - HA THR 94 3.05 +/- 0.02 99.865% * 94.0553% (0.84 2.43 25.25) = 99.999% kept QB SER 117 - HA THR 94 11.46 +/- 0.33 0.036% * 0.3808% (0.41 0.02 0.02) = 0.000% QB SER 85 - HA THR 94 13.20 +/- 0.29 0.015% * 0.7737% (0.84 0.02 0.02) = 0.000% QB SER 48 - HA THR 94 13.95 +/- 0.38 0.011% * 0.8550% (0.92 0.02 0.02) = 0.000% HD2 PRO 52 - HA THR 94 10.79 +/- 0.32 0.052% * 0.1833% (0.20 0.02 0.02) = 0.000% HA2 GLY 51 - HA THR 94 14.28 +/- 0.19 0.009% * 0.6363% (0.69 0.02 0.02) = 0.000% HA ALA 120 - HA THR 94 16.48 +/- 0.28 0.004% * 0.9263% (1.00 0.02 0.02) = 0.000% HA LYS+ 121 - HA THR 94 15.99 +/- 0.35 0.005% * 0.7079% (0.76 0.02 0.02) = 0.000% HA LYS+ 65 - HA THR 94 18.22 +/- 0.29 0.002% * 0.7079% (0.76 0.02 0.02) = 0.000% HA2 GLY 16 - HA THR 94 21.31 +/- 0.54 0.001% * 0.7737% (0.84 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.05 A, kept. Peak 1092 (1.19, 4.95, 63.38 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 2.95, residual support = 25.2: * O T QG2 THR 94 - HA THR 94 2.51 +/- 0.09 99.968% * 98.1166% (1.00 2.95 25.25) = 100.000% kept HB3 LYS+ 112 - HA THR 94 11.73 +/- 0.41 0.010% * 0.6633% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 112 - HA THR 94 12.35 +/- 0.80 0.008% * 0.5323% (0.80 0.02 0.02) = 0.000% HG13 ILE 103 - HA THR 94 11.23 +/- 0.32 0.013% * 0.2052% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HA THR 94 17.58 +/- 0.78 0.001% * 0.4827% (0.73 0.02 0.02) = 0.000% Distance limit 3.47 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 = 25.2: * O T HA THR 94 - HB THR 94 3.05 +/- 0.02 99.888% * 99.7953% (0.84 2.43 25.25) = 100.000% kept HA LYS+ 74 - HB THR 94 9.49 +/- 0.30 0.112% * 0.2047% (0.21 0.02 0.02) = 0.000% Distance limit 3.92 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 = 25.2: * O T QG2 THR 94 - HB THR 94 2.16 +/- 0.02 99.990% * 97.7169% (0.84 2.43 25.25) = 100.000% kept HG13 ILE 103 - HB THR 94 10.49 +/- 0.27 0.008% * 0.2487% (0.26 0.02 0.02) = 0.000% HB3 LYS+ 112 - HB THR 94 14.72 +/- 0.42 0.001% * 0.8040% (0.83 0.02 0.02) = 0.000% HD2 LYS+ 112 - HB THR 94 15.23 +/- 0.83 0.001% * 0.6453% (0.67 0.02 0.02) = 0.000% HB3 LEU 71 - HB THR 94 17.38 +/- 0.83 0.000% * 0.5851% (0.61 0.02 0.02) = 0.000% Distance limit 3.03 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 = 25.2: * O T HA THR 94 - QG2 THR 94 2.51 +/- 0.09 99.946% * 99.8313% (1.00 2.95 25.25) = 100.000% kept HA LYS+ 74 - QG2 THR 94 8.87 +/- 0.30 0.054% * 0.1687% (0.25 0.02 0.02) = 0.000% Distance limit 3.27 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 = 25.2: * O T HB THR 94 - QG2 THR 94 2.16 +/- 0.02 99.961% * 94.0412% (0.84 2.43 25.25) = 100.000% kept QB SER 85 - QG2 THR 94 9.38 +/- 0.27 0.015% * 0.7755% (0.84 0.02 0.02) = 0.000% QB SER 117 - QG2 THR 94 10.10 +/- 0.38 0.010% * 0.3817% (0.41 0.02 0.02) = 0.000% QB SER 48 - QG2 THR 94 12.47 +/- 0.30 0.003% * 0.8571% (0.92 0.02 0.02) = 0.000% HA LYS+ 121 - QG2 THR 94 13.51 +/- 0.31 0.002% * 0.7095% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 THR 94 10.96 +/- 0.23 0.006% * 0.1837% (0.20 0.02 0.02) = 0.000% HA ALA 120 - QG2 THR 94 14.60 +/- 0.25 0.001% * 0.9285% (1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 THR 94 14.01 +/- 0.13 0.001% * 0.6378% (0.69 0.02 0.02) = 0.000% HA LYS+ 65 - QG2 THR 94 16.34 +/- 0.32 0.001% * 0.7095% (0.76 0.02 0.02) = 0.000% HA2 GLY 16 - QG2 THR 94 18.44 +/- 0.51 0.000% * 0.7755% (0.84 0.02 0.02) = 0.000% Distance limit 2.94 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 3.08 +/- 0.00 100.000% *100.0000% (1.00 3.44 73.46) = 100.000% kept Distance limit 3.78 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 2.53 +/- 0.03 99.994% * 99.3383% (1.00 4.00 73.46) = 100.000% kept HG2 GLN 116 - HA PHE 95 12.87 +/- 0.36 0.006% * 0.4923% (0.99 0.02 0.02) = 0.000% HG2 GLU- 25 - HA PHE 95 20.89 +/- 0.38 0.000% * 0.1694% (0.34 0.02 0.02) = 0.000% Distance limit 3.35 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 3.08 +/- 0.00 100.000% *100.0000% (1.00 3.44 73.46) = 100.000% kept Distance limit 3.87 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 99.998% * 99.2020% (1.00 3.31 73.46) = 100.000% kept HG2 GLN 116 - HB2 PHE 95 10.33 +/- 0.37 0.002% * 0.5937% (0.99 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 PHE 95 23.73 +/- 0.39 0.000% * 0.2043% (0.34 0.02 0.02) = 0.000% Distance limit 2.69 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 2.53 +/- 0.03 100.000% *100.0000% (1.00 4.00 73.46) = 100.000% kept Distance limit 3.52 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 3.31 73.46) = 100.000% kept Distance limit 2.66 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 3.03 +/- 0.14 98.328% * 98.5022% (0.98 5.00 115.52) = 99.997% kept HB2 ASP- 105 - HA MET 96 6.05 +/- 0.19 1.634% * 0.1620% (0.40 0.02 0.02) = 0.003% HB VAL 70 - HA MET 96 12.42 +/- 0.36 0.022% * 0.3011% (0.75 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 96 15.12 +/- 0.42 0.007% * 0.2861% (0.71 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 96 16.01 +/- 0.24 0.005% * 0.2549% (0.63 0.02 0.02) = 0.000% QG GLN 17 - HA MET 96 16.54 +/- 0.59 0.004% * 0.2706% (0.67 0.02 0.02) = 0.000% HB2 GLU- 25 - HA MET 96 20.35 +/- 0.42 0.001% * 0.2231% (0.55 0.02 0.02) = 0.000% Distance limit 3.55 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 2.62 +/- 0.12 99.983% * 98.9690% (0.98 5.00 115.52) = 100.000% kept HB2 LEU 40 - HA MET 96 11.30 +/- 0.33 0.016% * 0.3170% (0.78 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 96 22.67 +/- 1.34 0.000% * 0.3434% (0.85 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA MET 96 19.72 +/- 0.26 0.001% * 0.0987% (0.24 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 96 31.28 +/- 1.71 0.000% * 0.2719% (0.67 0.02 0.02) = 0.000% Distance limit 3.45 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 2.97 +/- 0.51 99.990% * 99.8313% (0.98 4.44 115.52) = 100.000% kept T HB2 PRO 52 - HA MET 96 14.83 +/- 0.16 0.010% * 0.1687% (0.37 0.02 0.02) = 0.000% Distance limit 3.92 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 2.90 +/- 0.51 99.700% * 98.8561% (0.59 4.44 115.52) = 99.999% kept HB3 TRP 87 - HA MET 96 8.32 +/- 0.35 0.285% * 0.1634% (0.22 0.02 0.02) = 0.000% HG3 GLN 116 - HA MET 96 15.79 +/- 0.48 0.006% * 0.2041% (0.27 0.02 0.02) = 0.000% HB3 ASP- 62 - HA MET 96 15.17 +/- 0.43 0.007% * 0.1634% (0.22 0.02 0.02) = 0.000% HG2 GLU- 36 - HA MET 96 20.29 +/- 0.80 0.001% * 0.6130% (0.82 0.02 0.02) = 0.000% Distance limit 4.26 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 3.03 +/- 0.14 99.752% * 99.9092% (0.98 5.00 115.52) = 100.000% kept HA PHE 72 - HB2 MET 96 8.35 +/- 0.40 0.248% * 0.0908% (0.22 0.02 0.02) = 0.000% Distance limit 3.79 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% * 98.9690% (1.00 5.00 115.52) = 100.000% kept HB2 LEU 40 - HB2 MET 96 11.33 +/- 0.47 0.001% * 0.3170% (0.80 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 MET 96 20.77 +/- 1.46 0.000% * 0.3434% (0.87 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB2 MET 96 20.21 +/- 0.37 0.000% * 0.0987% (0.25 0.02 0.02) = 0.000% HG3 MET 11 - HB2 MET 96 29.51 +/- 1.89 0.000% * 0.2719% (0.69 0.02 0.02) = 0.000% Distance limit 2.51 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 2.75 +/- 0.30 99.996% * 99.8313% (1.00 4.44 115.52) = 100.000% kept T HB2 PRO 52 - HB2 MET 96 15.33 +/- 0.23 0.004% * 0.1687% (0.38 0.02 0.02) = 0.000% Distance limit 4.02 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 2.59 +/- 0.23 99.559% * 98.8561% (0.61 4.44 115.52) = 99.999% kept HB3 TRP 87 - HB2 MET 96 6.54 +/- 0.28 0.437% * 0.1634% (0.22 0.02 0.02) = 0.001% HG2 GLU- 36 - HB2 MET 96 18.56 +/- 1.06 0.001% * 0.6130% (0.84 0.02 0.02) = 0.000% HB3 ASP- 62 - HB2 MET 96 15.98 +/- 0.46 0.002% * 0.1634% (0.22 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 MET 96 18.09 +/- 0.46 0.001% * 0.2041% (0.28 0.02 0.02) = 0.000% Distance limit 3.32 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 2.62 +/- 0.12 99.952% * 99.9092% (0.98 5.00 115.52) = 100.000% kept HA PHE 72 - HB3 MET 96 9.66 +/- 0.38 0.048% * 0.0908% (0.22 0.02 0.02) = 0.000% Distance limit 3.77 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% * 98.5022% (1.00 5.00 115.52) = 100.000% kept HB2 ASP- 105 - HB3 MET 96 8.63 +/- 0.24 0.007% * 0.1620% (0.41 0.02 0.02) = 0.000% HB VAL 70 - HB3 MET 96 13.49 +/- 0.40 0.000% * 0.3011% (0.76 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 96 13.86 +/- 0.29 0.000% * 0.2549% (0.65 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 96 15.92 +/- 0.45 0.000% * 0.2861% (0.73 0.02 0.02) = 0.000% QG GLN 17 - HB3 MET 96 16.35 +/- 0.74 0.000% * 0.2706% (0.69 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 MET 96 18.20 +/- 0.49 0.000% * 0.2231% (0.57 0.02 0.02) = 0.000% Distance limit 2.55 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 2.65 +/- 0.26 99.995% * 99.8313% (1.00 4.44 115.52) = 100.000% kept T HB2 PRO 52 - HB3 MET 96 14.36 +/- 0.22 0.005% * 0.1687% (0.38 0.02 0.02) = 0.000% Distance limit 3.87 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 2.94 +/- 0.09 98.409% * 98.8561% (0.61 4.44 115.52) = 99.997% kept HB3 TRP 87 - HB3 MET 96 5.95 +/- 0.38 1.584% * 0.1634% (0.22 0.02 0.02) = 0.003% HG2 GLU- 36 - HB3 MET 96 20.07 +/- 0.76 0.001% * 0.6130% (0.84 0.02 0.02) = 0.000% HB3 ASP- 62 - HB3 MET 96 16.26 +/- 0.41 0.004% * 0.1634% (0.22 0.02 0.02) = 0.000% HG3 GLN 116 - HB3 MET 96 17.53 +/- 0.51 0.002% * 0.2041% (0.28 0.02 0.02) = 0.000% Distance limit 3.43 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 2.97 +/- 0.51 99.879% * 99.7361% (0.98 4.44 115.52) = 100.000% kept HA PHE 72 - HG2 MET 96 10.30 +/- 0.61 0.109% * 0.1020% (0.22 0.02 0.02) = 0.000% T HA MET 96 - HB2 PRO 52 14.83 +/- 0.16 0.010% * 0.1319% (0.29 0.02 0.02) = 0.000% HA PHE 72 - HB2 PRO 52 18.17 +/- 0.26 0.003% * 0.0300% (0.07 0.02 0.02) = 0.000% Distance limit 4.40 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 2.75 +/- 0.30 99.689% * 97.7069% (1.00 4.44 115.52) = 99.999% kept HB2 ASP- 105 - HG2 MET 96 7.92 +/- 0.74 0.273% * 0.1809% (0.41 0.02 0.02) = 0.001% HB VAL 70 - HG2 MET 96 13.39 +/- 0.67 0.009% * 0.3362% (0.76 0.02 0.02) = 0.000% HG2 GLU- 100 - HG2 MET 96 14.03 +/- 0.60 0.007% * 0.3195% (0.73 0.02 0.02) = 0.000% HB3 ASP- 76 - HG2 MET 96 15.99 +/- 0.47 0.003% * 0.2846% (0.65 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 PRO 52 13.42 +/- 0.54 0.009% * 0.0836% (0.19 0.02 0.02) = 0.000% QG GLN 17 - HG2 MET 96 17.31 +/- 1.01 0.002% * 0.3022% (0.69 0.02 0.02) = 0.000% T HB2 MET 96 - HB2 PRO 52 15.33 +/- 0.23 0.004% * 0.1292% (0.29 0.02 0.02) = 0.000% HB2 GLU- 25 - HG2 MET 96 18.57 +/- 0.83 0.001% * 0.2491% (0.57 0.02 0.02) = 0.000% HB2 ASP- 105 - HB2 PRO 52 17.69 +/- 0.46 0.002% * 0.0531% (0.12 0.02 0.02) = 0.000% QG GLN 17 - HB2 PRO 52 19.32 +/- 0.81 0.001% * 0.0888% (0.20 0.02 0.02) = 0.000% HB VAL 70 - HB2 PRO 52 21.89 +/- 0.50 0.000% * 0.0988% (0.22 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 PRO 52 26.29 +/- 0.56 0.000% * 0.0732% (0.17 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 PRO 52 29.27 +/- 0.42 0.000% * 0.0938% (0.21 0.02 0.02) = 0.000% Distance limit 3.30 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 2.65 +/- 0.26 99.040% * 98.3772% (1.00 4.44 115.52) = 100.000% kept HB3 ARG+ 54 - HB2 PRO 52 5.94 +/- 0.40 0.936% * 0.0324% (0.07 0.02 0.02) = 0.000% HB2 LEU 40 - HG2 MET 96 11.66 +/- 0.69 0.018% * 0.3547% (0.80 0.02 0.02) = 0.000% T HB3 MET 96 - HB2 PRO 52 14.36 +/- 0.22 0.005% * 0.1301% (0.29 0.02 0.02) = 0.000% HB3 GLU- 14 - HG2 MET 96 22.74 +/- 1.59 0.000% * 0.3843% (0.87 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG2 MET 96 21.85 +/- 0.35 0.000% * 0.1105% (0.25 0.02 0.02) = 0.000% HB2 LEU 40 - HB2 PRO 52 23.49 +/- 0.50 0.000% * 0.1042% (0.24 0.02 0.02) = 0.000% HG3 MET 11 - HG2 MET 96 31.23 +/- 1.92 0.000% * 0.3043% (0.69 0.02 0.02) = 0.000% HB3 GLU- 14 - HB2 PRO 52 27.39 +/- 1.65 0.000% * 0.1129% (0.25 0.02 0.02) = 0.000% HG3 MET 11 - HB2 PRO 52 36.45 +/- 2.39 0.000% * 0.0894% (0.20 0.02 0.02) = 0.000% Distance limit 3.25 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 99.957% * 98.2230% (0.61 4.00 115.52) = 100.000% kept HB3 TRP 87 - HG2 MET 96 6.68 +/- 0.75 0.042% * 0.1803% (0.22 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 MET 96 18.89 +/- 0.93 0.000% * 0.6763% (0.84 0.02 0.02) = 0.000% HG3 GLN 116 - HB2 PRO 52 14.09 +/- 0.79 0.000% * 0.0661% (0.08 0.02 0.02) = 0.000% HB3 ASP- 62 - HG2 MET 96 17.64 +/- 0.52 0.000% * 0.1803% (0.22 0.02 0.02) = 0.000% T HG3 MET 96 - HB2 PRO 52 16.97 +/- 0.34 0.000% * 0.1443% (0.18 0.02 0.02) = 0.000% HG3 GLN 116 - HG2 MET 96 18.66 +/- 0.71 0.000% * 0.2251% (0.28 0.02 0.02) = 0.000% T HB3 ASP- 62 - HB2 PRO 52 15.25 +/- 0.47 0.000% * 0.0530% (0.07 0.02 0.02) = 0.000% HB3 TRP 87 - HB2 PRO 52 15.90 +/- 0.41 0.000% * 0.0530% (0.07 0.02 0.02) = 0.000% HG2 GLU- 36 - HB2 PRO 52 32.36 +/- 1.39 0.000% * 0.1987% (0.25 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 2.90 +/- 0.51 99.896% * 99.8978% (0.59 4.44 115.52) = 100.000% kept HA PHE 72 - HG3 MET 96 9.86 +/- 0.48 0.104% * 0.1022% (0.14 0.02 0.02) = 0.000% Distance limit 4.34 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 2.59 +/- 0.23 99.768% * 98.3170% (0.61 4.44 115.52) = 100.000% kept HB2 ASP- 105 - HG3 MET 96 7.70 +/- 0.66 0.213% * 0.1820% (0.25 0.02 0.02) = 0.000% HB VAL 70 - HG3 MET 96 12.80 +/- 0.61 0.008% * 0.3383% (0.46 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 MET 96 13.49 +/- 0.65 0.006% * 0.3215% (0.44 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 MET 96 16.18 +/- 0.47 0.002% * 0.2864% (0.39 0.02 0.02) = 0.000% QG GLN 17 - HG3 MET 96 16.98 +/- 0.86 0.001% * 0.3041% (0.42 0.02 0.02) = 0.000% HB2 GLU- 25 - HG3 MET 96 18.55 +/- 0.79 0.001% * 0.2506% (0.34 0.02 0.02) = 0.000% Distance limit 3.05 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 2.94 +/- 0.09 99.958% * 98.8408% (0.61 4.44 115.52) = 100.000% kept HB2 LEU 40 - HG3 MET 96 11.04 +/- 0.63 0.040% * 0.3564% (0.49 0.02 0.02) = 0.000% HB3 GLU- 14 - HG3 MET 96 22.34 +/- 1.53 0.001% * 0.3861% (0.53 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG3 MET 96 22.01 +/- 0.40 0.001% * 0.1110% (0.15 0.02 0.02) = 0.000% HG3 MET 11 - HG3 MET 96 30.78 +/- 1.85 0.000% * 0.3057% (0.42 0.02 0.02) = 0.000% Distance limit 3.26 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% * 99.8127% (0.61 4.00 115.52) = 100.000% kept T HB2 PRO 52 - HG3 MET 96 16.97 +/- 0.34 0.000% * 0.1873% (0.23 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 = 62.6: * O T HB2 PHE 97 - HA PHE 97 3.06 +/- 0.02 99.117% * 98.0626% (1.00 2.89 62.57) = 99.997% kept QE LYS+ 106 - HA PHE 97 8.25 +/- 0.89 0.330% * 0.4921% (0.73 0.02 12.89) = 0.002% QE LYS+ 99 - HA PHE 97 7.65 +/- 0.46 0.440% * 0.2786% (0.41 0.02 0.02) = 0.001% HB3 PHE 60 - HA PHE 97 10.06 +/- 0.71 0.085% * 0.3565% (0.53 0.02 0.02) = 0.000% HB3 TRP 27 - HA PHE 97 12.67 +/- 0.45 0.020% * 0.6761% (1.00 0.02 0.02) = 0.000% QE LYS+ 38 - HA PHE 97 14.80 +/- 0.34 0.008% * 0.1341% (0.20 0.02 0.02) = 0.000% Distance limit 3.99 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 = 62.6: * O T HB3 PHE 97 - HA PHE 97 2.68 +/- 0.06 99.978% * 98.4072% (0.95 3.44 62.57) = 100.000% kept HB2 GLU- 100 - HA PHE 97 11.48 +/- 0.51 0.017% * 0.4392% (0.73 0.02 0.02) = 0.000% HB2 GLN 116 - HA PHE 97 15.81 +/- 0.25 0.002% * 0.5052% (0.84 0.02 0.02) = 0.000% HB2 PRO 58 - HA PHE 97 17.30 +/- 0.25 0.001% * 0.5424% (0.90 0.02 0.02) = 0.000% QG GLU- 79 - HA PHE 97 17.49 +/- 1.09 0.001% * 0.1059% (0.18 0.02 0.02) = 0.000% Distance limit 3.41 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 = 62.6: * O T HA PHE 97 - HB2 PHE 97 3.06 +/- 0.02 100.000% *100.0000% (1.00 2.89 62.57) = 100.000% kept Distance limit 3.78 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 = 62.6: * O T HB3 PHE 97 - HB2 PHE 97 1.75 +/- 0.00 99.999% * 98.3470% (0.95 3.31 62.57) = 100.000% kept HB2 GLU- 100 - HB2 PHE 97 12.23 +/- 0.80 0.001% * 0.4558% (0.73 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 PHE 97 13.99 +/- 0.28 0.000% * 0.5243% (0.84 0.02 0.02) = 0.000% HB2 PRO 58 - HB2 PHE 97 17.68 +/- 0.30 0.000% * 0.5630% (0.90 0.02 0.02) = 0.000% QG GLU- 79 - HB2 PHE 97 19.49 +/- 1.06 0.000% * 0.1099% (0.18 0.02 0.02) = 0.000% Distance limit 2.69 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 = 62.6: * O T HA PHE 97 - HB3 PHE 97 2.68 +/- 0.06 100.000% *100.0000% (0.95 3.44 62.57) = 100.000% kept Distance limit 3.55 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 = 62.6: * O T HB2 PHE 97 - HB3 PHE 97 1.75 +/- 0.00 99.956% * 98.3030% (0.95 3.31 62.57) = 100.000% kept QE LYS+ 99 - HB3 PHE 97 6.94 +/- 0.58 0.031% * 0.2440% (0.39 0.02 0.02) = 0.000% QE LYS+ 106 - HB3 PHE 97 8.11 +/- 0.57 0.011% * 0.4310% (0.69 0.02 12.89) = 0.000% HB3 PHE 60 - HB3 PHE 97 11.47 +/- 0.73 0.001% * 0.3123% (0.50 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 PHE 97 15.25 +/- 0.45 0.000% * 0.5922% (0.94 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 PHE 97 14.55 +/- 0.45 0.000% * 0.1175% (0.19 0.02 0.02) = 0.000% Distance limit 2.63 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 = 80.7: * O T QB LEU 98 - HA LEU 98 2.20 +/- 0.04 99.950% * 97.0778% (0.87 4.97 80.70) = 100.000% kept HD3 LYS+ 121 - HA LEU 98 10.83 +/- 1.00 0.008% * 0.4499% (1.00 0.02 0.02) = 0.000% HB VAL 42 - HA LEU 98 8.60 +/- 0.38 0.030% * 0.0890% (0.20 0.02 0.61) = 0.000% HB3 LEU 67 - HA LEU 98 12.63 +/- 0.91 0.003% * 0.0890% (0.20 0.02 0.02) = 0.000% HB2 LEU 80 - HA LEU 98 16.48 +/- 1.09 0.001% * 0.4342% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LEU 98 16.60 +/- 0.26 0.001% * 0.4489% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LEU 98 13.68 +/- 0.54 0.002% * 0.1122% (0.25 0.02 0.02) = 0.000% HG12 ILE 19 - HA LEU 98 15.98 +/- 0.62 0.001% * 0.2729% (0.61 0.02 0.02) = 0.000% HB3 LEU 73 - HA LEU 98 12.90 +/- 0.34 0.003% * 0.0694% (0.15 0.02 0.02) = 0.000% HG LEU 80 - HA LEU 98 16.03 +/- 1.20 0.001% * 0.2190% (0.49 0.02 0.02) = 0.000% QB ALA 110 - HA LEU 98 16.39 +/- 0.45 0.001% * 0.2367% (0.53 0.02 0.02) = 0.000% QB ALA 61 - HA LEU 98 15.98 +/- 0.28 0.001% * 0.1389% (0.31 0.02 0.02) = 0.000% QB ALA 12 - HA LEU 98 21.69 +/- 1.61 0.000% * 0.2729% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LEU 98 19.81 +/- 0.68 0.000% * 0.0890% (0.20 0.02 0.02) = 0.000% Distance limit 3.08 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 = 0.918, support = 4.29, residual support = 71.9: * T QD1 LEU 98 - HA LEU 98 2.97 +/- 0.49 64.901% * 79.8235% (1.00 4.39 80.70) = 88.088% kept QD2 LEU 104 - HA LEU 98 3.40 +/- 0.53 35.084% * 19.9679% (0.31 3.56 6.98) = 11.912% kept QG2 ILE 19 - HA LEU 98 13.64 +/- 0.25 0.009% * 0.1366% (0.38 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 98 13.87 +/- 0.86 0.007% * 0.0720% (0.20 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1145 (0.55, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.3, residual support = 78.8: * T QD2 LEU 98 - HA LEU 98 3.54 +/- 0.57 91.898% * 68.7383% (1.00 4.39 80.70) = 96.328% kept QG2 VAL 41 - HA LEU 98 5.50 +/- 0.18 7.811% * 30.8195% (0.95 2.08 29.91) = 3.671% kept QD2 LEU 63 - HA LEU 98 10.41 +/- 1.04 0.251% * 0.1288% (0.41 0.02 0.02) = 0.000% T QD1 LEU 80 - HA LEU 98 13.82 +/- 1.54 0.040% * 0.3134% (1.00 0.02 0.02) = 0.000% Distance limit 4.54 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 = 80.7: * O T HA LEU 98 - QB LEU 98 2.20 +/- 0.04 100.000% *100.0000% (0.87 4.97 80.70) = 100.000% kept Distance limit 3.21 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 = 3.44, residual support = 80.7: * O T QD1 LEU 98 - QB LEU 98 2.11 +/- 0.18 98.564% * 99.4899% (0.87 3.44 80.70) = 99.997% kept QD2 LEU 104 - QB LEU 98 4.59 +/- 0.45 1.425% * 0.1785% (0.27 0.02 6.98) = 0.003% QG2 ILE 19 - QB LEU 98 10.88 +/- 0.27 0.006% * 0.2171% (0.33 0.02 0.02) = 0.000% T QD1 ILE 19 - QB LEU 98 11.31 +/- 0.60 0.005% * 0.1145% (0.17 0.02 0.02) = 0.000% Distance limit 3.12 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 = 0.864, support = 3.37, residual support = 77.5: * O T QD2 LEU 98 - QB LEU 98 2.10 +/- 0.20 90.274% * 61.2017% (0.87 3.44 80.70) = 93.693% kept T QG2 VAL 41 - QB LEU 98 3.18 +/- 0.16 9.711% * 38.2962% (0.82 2.28 29.91) = 6.307% kept T QD1 LEU 80 - QB LEU 98 10.88 +/- 1.36 0.006% * 0.3558% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - QB LEU 98 10.21 +/- 0.97 0.008% * 0.1463% (0.36 0.02 0.02) = 0.000% Distance limit 3.12 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 = 4.39, residual support = 80.7: * T HA LEU 98 - QD1 LEU 98 2.97 +/- 0.49 100.000% *100.0000% (1.00 4.39 80.70) = 100.000% kept Distance limit 3.32 A violated in 0 structures by 0.04 A, kept. Peak 1151 (1.41, 0.71, 25.69 ppm): 14 chemical-shift based assignments, quality = 0.867, support = 3.44, residual support = 80.7: * O T QB LEU 98 - QD1 LEU 98 2.11 +/- 0.18 99.882% * 95.8284% (0.87 3.44 80.70) = 100.000% kept HB VAL 42 - QD1 LEU 98 7.79 +/- 0.68 0.067% * 0.1271% (0.20 0.02 0.61) = 0.000% HD3 LYS+ 121 - QD1 LEU 98 10.89 +/- 1.14 0.008% * 0.6423% (1.00 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 LEU 98 11.12 +/- 0.88 0.006% * 0.6199% (0.97 0.02 0.02) = 0.000% T HG LEU 80 - QD1 LEU 98 10.88 +/- 1.00 0.007% * 0.3126% (0.49 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 LEU 98 12.65 +/- 0.42 0.003% * 0.6409% (1.00 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 98 9.83 +/- 0.35 0.012% * 0.0991% (0.15 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 98 12.72 +/- 0.81 0.003% * 0.3379% (0.53 0.02 0.02) = 0.000% T HG12 ILE 19 - QD1 LEU 98 13.27 +/- 0.43 0.002% * 0.3896% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 98 11.95 +/- 0.44 0.003% * 0.1602% (0.25 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 98 12.24 +/- 0.79 0.004% * 0.1271% (0.20 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 98 13.37 +/- 0.72 0.002% * 0.1982% (0.31 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 98 18.56 +/- 1.31 0.000% * 0.3896% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 98 17.26 +/- 1.04 0.000% * 0.1271% (0.20 0.02 0.02) = 0.000% Distance limit 4.02 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 = 2.78, residual support = 80.7: * O T QD2 LEU 98 - QD1 LEU 98 2.01 +/- 0.05 98.845% * 98.3310% (1.00 2.78 80.70) = 99.992% kept QG2 VAL 41 - QD1 LEU 98 4.37 +/- 0.37 1.134% * 0.6698% (0.95 0.02 29.91) = 0.008% T QD1 LEU 80 - QD1 LEU 98 9.53 +/- 1.20 0.011% * 0.7081% (1.00 0.02 0.02) = 0.000% QD2 LEU 63 - QD1 LEU 98 9.76 +/- 1.12 0.010% * 0.2911% (0.41 0.02 0.02) = 0.000% Distance limit 2.43 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 = 80.7: * T HA LEU 98 - QD2 LEU 98 3.54 +/- 0.57 99.955% * 99.7393% (1.00 4.39 80.70) = 100.000% kept T HA LEU 98 - QD1 LEU 80 13.82 +/- 1.54 0.045% * 0.2607% (0.57 0.02 0.02) = 0.000% Distance limit 4.49 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 = 0.679, support = 3.9, residual support = 81.1: * O T QB LEU 98 - QD2 LEU 98 2.10 +/- 0.20 45.083% * 42.3059% (0.87 3.44 80.70) = 60.754% kept O HG LEU 80 - QD1 LEU 80 2.11 +/- 0.01 41.521% * 18.0013% (0.28 4.55 81.74) = 23.809% kept O T HB2 LEU 80 - QD1 LEU 80 2.64 +/- 0.30 13.137% * 36.8905% (0.55 4.70 81.74) = 15.437% kept HB VAL 42 - QD2 LEU 98 5.79 +/- 0.48 0.109% * 0.0561% (0.20 0.02 0.61) = 0.000% HB3 LYS+ 74 - QD1 LEU 80 7.61 +/- 1.48 0.035% * 0.1622% (0.57 0.02 0.02) = 0.000% HB3 LEU 73 - QD1 LEU 80 7.18 +/- 1.73 0.062% * 0.0251% (0.09 0.02 0.02) = 0.000% T HB2 LEU 80 - QD2 LEU 98 10.33 +/- 0.94 0.003% * 0.2737% (0.97 0.02 0.02) = 0.000% HB3 LEU 73 - QD2 LEU 98 7.76 +/- 0.80 0.019% * 0.0438% (0.15 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD2 LEU 98 10.75 +/- 0.64 0.002% * 0.2829% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 98 11.00 +/- 0.66 0.002% * 0.2836% (1.00 0.02 0.02) = 0.000% HG LEU 80 - QD2 LEU 98 9.93 +/- 1.07 0.005% * 0.1380% (0.49 0.02 0.02) = 0.000% T QB LEU 98 - QD1 LEU 80 10.88 +/- 1.36 0.003% * 0.1410% (0.50 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 98 11.04 +/- 0.74 0.002% * 0.1720% (0.61 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 LEU 80 11.10 +/- 1.60 0.003% * 0.0986% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 98 10.27 +/- 0.75 0.003% * 0.0707% (0.25 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 98 12.27 +/- 0.54 0.001% * 0.1492% (0.53 0.02 0.02) = 0.000% HB3 LEU 67 - QD2 LEU 98 10.49 +/- 0.61 0.003% * 0.0561% (0.20 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 98 11.88 +/- 0.52 0.001% * 0.0875% (0.31 0.02 0.02) = 0.000% QB ALA 110 - QD1 LEU 80 13.23 +/- 1.00 0.001% * 0.0855% (0.30 0.02 0.02) = 0.000% HB VAL 42 - QD1 LEU 80 12.18 +/- 1.55 0.001% * 0.0322% (0.11 0.02 0.02) = 0.000% QB ALA 61 - QD1 LEU 80 13.10 +/- 1.23 0.001% * 0.0502% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD1 LEU 80 13.45 +/- 1.86 0.001% * 0.0405% (0.14 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 98 16.81 +/- 1.58 0.000% * 0.1720% (0.61 0.02 0.02) = 0.000% QB ALA 12 - QD1 LEU 80 16.53 +/- 1.58 0.000% * 0.0986% (0.35 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 98 15.27 +/- 0.93 0.000% * 0.0561% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD1 LEU 80 20.35 +/- 1.77 0.000% * 0.1625% (0.57 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 LEU 80 17.01 +/- 1.67 0.000% * 0.0322% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD1 LEU 80 17.93 +/- 1.56 0.000% * 0.0322% (0.11 0.02 0.02) = 0.000% Distance limit 3.74 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 = 2.78, residual support = 80.7: * O T QD1 LEU 98 - QD2 LEU 98 2.01 +/- 0.05 99.649% * 98.6079% (1.00 2.78 80.70) = 99.999% kept T QD2 LEU 104 - QD2 LEU 98 5.79 +/- 0.54 0.233% * 0.2192% (0.31 0.02 6.98) = 0.001% QG2 ILE 19 - QD1 LEU 80 7.25 +/- 1.25 0.071% * 0.1528% (0.22 0.02 0.02) = 0.000% T QD1 LEU 98 - QD1 LEU 80 9.53 +/- 1.20 0.011% * 0.4070% (0.57 0.02 0.02) = 0.000% QG2 ILE 19 - QD2 LEU 98 9.04 +/- 0.61 0.013% * 0.2665% (0.38 0.02 0.02) = 0.000% QD1 ILE 19 - QD2 LEU 98 9.63 +/- 0.86 0.009% * 0.1405% (0.20 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 80 9.42 +/- 1.22 0.013% * 0.0805% (0.11 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 80 14.44 +/- 1.35 0.001% * 0.1256% (0.18 0.02 0.02) = 0.000% Distance limit 2.99 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 = 167.8: * O T HG3 LYS+ 99 - HA LYS+ 99 2.81 +/- 0.50 98.498% * 98.2978% (1.00 6.44 167.85) = 99.997% kept QG2 THR 39 - HA LYS+ 99 6.38 +/- 0.27 1.068% * 0.1974% (0.65 0.02 0.02) = 0.002% HG LEU 71 - HA LYS+ 99 9.60 +/- 0.82 0.121% * 0.3024% (0.99 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HA LYS+ 99 8.13 +/- 0.69 0.296% * 0.1145% (0.38 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 99 15.74 +/- 0.65 0.005% * 0.2886% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 74 - HA LYS+ 99 17.50 +/- 0.64 0.003% * 0.3044% (1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HA LYS+ 99 15.84 +/- 0.27 0.004% * 0.1254% (0.41 0.02 0.02) = 0.000% QB ALA 91 - HA LYS+ 99 19.84 +/- 0.87 0.001% * 0.1974% (0.65 0.02 0.02) = 0.000% QG2 ILE 56 - HA LYS+ 99 16.85 +/- 0.32 0.003% * 0.0679% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 111 - HA LYS+ 99 22.95 +/- 0.38 0.000% * 0.1041% (0.34 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.02 A, kept. Peak 1161 (1.70, 4.38, 58.15 ppm): 10 chemical-shift based assignments, quality = 0.559, support = 5.78, residual support = 167.8: O T HB3 LYS+ 99 - HA LYS+ 99 2.76 +/- 0.27 87.752% * 28.6324% (0.41 5.77 167.85) = 74.843% kept * T QD LYS+ 99 - HA LYS+ 99 3.88 +/- 0.13 12.035% * 70.1747% (1.00 5.82 167.85) = 25.156% kept QD LYS+ 102 - HA LYS+ 99 8.11 +/- 0.55 0.165% * 0.0537% (0.22 0.02 1.18) = 0.000% T QD LYS+ 106 - HA LYS+ 99 10.88 +/- 0.74 0.029% * 0.2408% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 99 11.89 +/- 0.46 0.015% * 0.2228% (0.92 0.02 0.02) = 0.000% T QG1 ILE 56 - HA LYS+ 99 17.60 +/- 0.23 0.001% * 0.1270% (0.53 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 99 17.76 +/- 1.09 0.001% * 0.0992% (0.41 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 99 22.36 +/- 0.36 0.000% * 0.1932% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 99 23.93 +/- 1.00 0.000% * 0.1658% (0.69 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 99 22.36 +/- 0.22 0.000% * 0.0906% (0.38 0.02 0.02) = 0.000% Distance limit 3.28 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 = 7.07, residual support = 167.8: * O T HG2 LYS+ 99 - HA LYS+ 99 2.63 +/- 0.34 99.171% * 98.2862% (1.00 7.07 167.85) = 99.999% kept T HG2 LYS+ 38 - HA LYS+ 99 7.84 +/- 0.47 0.193% * 0.2724% (0.98 0.02 0.02) = 0.001% HG LEU 98 - HA LYS+ 99 6.49 +/- 0.12 0.559% * 0.0619% (0.22 0.02 15.03) = 0.000% HB2 LEU 31 - HA LYS+ 99 9.79 +/- 0.59 0.051% * 0.2321% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 99 13.99 +/- 0.43 0.006% * 0.1573% (0.57 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 99 14.84 +/- 0.41 0.004% * 0.2018% (0.73 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 99 14.11 +/- 0.38 0.005% * 0.1246% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 99 15.43 +/- 1.43 0.004% * 0.0858% (0.31 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 99 18.54 +/- 0.93 0.001% * 0.1909% (0.69 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 99 17.39 +/- 0.32 0.002% * 0.0948% (0.34 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 99 15.59 +/- 0.37 0.003% * 0.0429% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA LYS+ 99 22.12 +/- 0.44 0.000% * 0.2492% (0.90 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 1163 (3.01, 4.38, 58.15 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.38, residual support = 167.8: * T QE LYS+ 99 - HA LYS+ 99 3.99 +/- 0.19 96.782% * 99.0998% (1.00 5.38 167.85) = 99.992% kept T QE LYS+ 38 - HA LYS+ 99 8.90 +/- 0.35 0.843% * 0.3304% (0.90 0.02 0.02) = 0.003% T QE LYS+ 102 - HA LYS+ 99 8.66 +/- 0.59 1.060% * 0.2531% (0.69 0.02 1.18) = 0.003% HB2 PHE 97 - HA LYS+ 99 8.26 +/- 0.17 1.262% * 0.1515% (0.41 0.02 0.02) = 0.002% HB3 TRP 27 - HA LYS+ 99 14.12 +/- 0.57 0.054% * 0.1652% (0.45 0.02 0.02) = 0.000% Distance limit 4.28 A violated in 0 structures by 0.00 A, kept. Peak 1164 (4.38, 1.77, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.978, support = 6.88, residual support = 163.4: * O T HA LYS+ 99 - HB2 LYS+ 99 2.80 +/- 0.24 76.341% * 90.1099% (1.00 7.00 167.85) = 97.084% kept HA LEU 40 - HB2 LYS+ 99 3.59 +/- 0.76 23.514% * 8.7861% (0.25 2.74 14.35) = 2.916% kept HA ASN 35 - HB2 LYS+ 99 8.31 +/- 0.60 0.136% * 0.2485% (0.97 0.02 0.02) = 0.000% HA LEU 123 - HB2 LYS+ 99 14.88 +/- 1.29 0.004% * 0.2233% (0.87 0.02 0.02) = 0.000% HA ILE 56 - HB2 LYS+ 99 21.47 +/- 0.63 0.000% * 0.2435% (0.95 0.02 0.02) = 0.000% HA ASP- 113 - HB2 LYS+ 99 21.60 +/- 0.60 0.000% * 0.2150% (0.84 0.02 0.02) = 0.000% HA PHE 59 - HB2 LYS+ 99 17.59 +/- 0.73 0.001% * 0.0642% (0.25 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LYS+ 99 17.11 +/- 1.36 0.002% * 0.0348% (0.14 0.02 0.02) = 0.000% HA PRO 58 - HB2 LYS+ 99 20.77 +/- 0.75 0.000% * 0.0397% (0.15 0.02 0.02) = 0.000% HA SER 13 - HB2 LYS+ 99 22.44 +/- 1.91 0.000% * 0.0348% (0.14 0.02 0.02) = 0.000% Distance limit 3.44 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 = 167.8: * O T HG3 LYS+ 99 - HB2 LYS+ 99 2.46 +/- 0.11 99.755% * 98.2974% (1.00 6.44 167.85) = 100.000% kept QG2 THR 39 - HB2 LYS+ 99 7.26 +/- 0.57 0.191% * 0.1974% (0.65 0.02 0.02) = 0.000% T HG3 LYS+ 38 - HB2 LYS+ 99 9.35 +/- 0.77 0.038% * 0.1145% (0.38 0.02 0.02) = 0.000% HG LEU 71 - HB2 LYS+ 99 11.54 +/- 1.02 0.012% * 0.3025% (0.99 0.02 0.02) = 0.000% HG13 ILE 19 - HB2 LYS+ 99 17.49 +/- 0.94 0.001% * 0.2887% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 74 - HB2 LYS+ 99 18.65 +/- 0.81 0.001% * 0.3045% (1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - HB2 LYS+ 99 16.37 +/- 0.43 0.001% * 0.1255% (0.41 0.02 0.02) = 0.000% QB ALA 91 - HB2 LYS+ 99 20.02 +/- 0.97 0.000% * 0.1974% (0.65 0.02 0.02) = 0.000% QG2 ILE 56 - HB2 LYS+ 99 16.77 +/- 0.49 0.001% * 0.0679% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB2 LYS+ 99 21.99 +/- 0.56 0.000% * 0.1041% (0.34 0.02 0.02) = 0.000% Distance limit 3.42 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 = 0.579, support = 4.99, residual support = 167.8: O HB3 LYS+ 99 - HB2 LYS+ 99 1.75 +/- 0.00 88.043% * 25.0478% (0.41 4.71 167.85) = 71.492% kept * O QD LYS+ 99 - HB2 LYS+ 99 2.54 +/- 0.30 11.936% * 73.6730% (1.00 5.69 167.85) = 28.508% kept QD LYS+ 102 - HB2 LYS+ 99 7.64 +/- 0.88 0.018% * 0.0576% (0.22 0.02 1.18) = 0.000% QD LYS+ 106 - HB2 LYS+ 99 10.21 +/- 0.53 0.002% * 0.2582% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 99 13.61 +/- 0.72 0.000% * 0.2389% (0.92 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 99 15.87 +/- 1.15 0.000% * 0.1064% (0.41 0.02 0.02) = 0.000% QG1 ILE 56 - HB2 LYS+ 99 17.19 +/- 0.55 0.000% * 0.1361% (0.53 0.02 0.02) = 0.000% HB3 MET 92 - HB2 LYS+ 99 22.28 +/- 0.62 0.000% * 0.2072% (0.80 0.02 0.02) = 0.000% HD2 LYS+ 111 - HB2 LYS+ 99 22.82 +/- 1.10 0.000% * 0.1777% (0.69 0.02 0.02) = 0.000% HG3 PRO 93 - HB2 LYS+ 99 22.40 +/- 0.62 0.000% * 0.0971% (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 = 7.07, residual support = 167.8: * O HG2 LYS+ 99 - HB2 LYS+ 99 3.04 +/- 0.02 99.199% * 98.2861% (1.00 7.07 167.85) = 99.999% kept HG LEU 98 - HB2 LYS+ 99 7.25 +/- 0.51 0.598% * 0.0619% (0.22 0.02 15.03) = 0.000% HG2 LYS+ 38 - HB2 LYS+ 99 9.29 +/- 0.50 0.128% * 0.2724% (0.98 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 99 12.40 +/- 0.72 0.023% * 0.2322% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 99 13.69 +/- 0.85 0.013% * 0.1574% (0.57 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 99 15.01 +/- 0.43 0.007% * 0.2018% (0.73 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 99 13.82 +/- 1.37 0.014% * 0.0858% (0.31 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 99 14.50 +/- 0.78 0.009% * 0.1246% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 99 20.28 +/- 1.05 0.001% * 0.1909% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB2 LYS+ 99 21.10 +/- 0.54 0.001% * 0.2493% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 99 18.03 +/- 0.59 0.002% * 0.0948% (0.34 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 99 16.53 +/- 0.42 0.004% * 0.0429% (0.15 0.02 0.02) = 0.000% Distance limit 3.22 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 = 5.14, residual support = 167.8: * QE LYS+ 99 - HB2 LYS+ 99 3.66 +/- 0.60 95.850% * 99.0592% (1.00 5.14 167.85) = 99.991% kept QE LYS+ 102 - HB2 LYS+ 99 8.10 +/- 0.84 1.639% * 0.2645% (0.69 0.02 1.18) = 0.005% HB2 PHE 97 - HB2 LYS+ 99 7.15 +/- 0.34 2.141% * 0.1583% (0.41 0.02 0.02) = 0.004% QE LYS+ 38 - HB2 LYS+ 99 9.76 +/- 0.44 0.355% * 0.3454% (0.90 0.02 0.02) = 0.001% HB3 TRP 27 - HB2 LYS+ 99 16.24 +/- 0.77 0.015% * 0.1726% (0.45 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 1170 (4.38, 1.24, 26.01 ppm): 30 chemical-shift based assignments, quality = 0.975, support = 6.28, residual support = 162.7: * O T HA LYS+ 99 - HG3 LYS+ 99 2.81 +/- 0.50 59.734% * 92.4926% (1.00 6.44 167.85) = 96.643% kept HA LEU 40 - HG3 LYS+ 99 3.28 +/- 1.07 35.062% * 5.4657% (0.25 1.53 14.35) = 3.352% kept HA ASN 35 - HG3 LYS+ 99 6.86 +/- 0.76 0.490% * 0.2771% (0.97 0.02 0.02) = 0.002% HA ASN 35 - HG3 LYS+ 38 5.22 +/- 0.73 4.366% * 0.0289% (0.10 0.02 0.02) = 0.002% T HA LYS+ 99 - HG3 LYS+ 38 8.13 +/- 0.69 0.207% * 0.0300% (0.10 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 99 15.48 +/- 1.34 0.004% * 0.2490% (0.87 0.02 0.02) = 0.000% HA LEU 40 - HG3 LYS+ 38 8.91 +/- 0.52 0.112% * 0.0075% (0.03 0.02 0.02) = 0.000% T HA LYS+ 99 - HG12 ILE 89 15.84 +/- 0.27 0.003% * 0.1164% (0.41 0.02 0.02) = 0.000% HA ILE 56 - HG12 ILE 89 16.05 +/- 0.33 0.003% * 0.1101% (0.38 0.02 0.02) = 0.000% HA ASN 35 - HG12 ILE 89 18.98 +/- 0.61 0.001% * 0.1124% (0.39 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 99 16.20 +/- 1.60 0.003% * 0.0389% (0.14 0.02 0.02) = 0.000% HA ASP- 113 - HG12 ILE 89 19.09 +/- 0.68 0.001% * 0.0973% (0.34 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 99 23.01 +/- 0.74 0.000% * 0.2716% (0.95 0.02 0.02) = 0.000% HA LEU 40 - HG12 ILE 89 16.53 +/- 0.31 0.003% * 0.0290% (0.10 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 99 18.84 +/- 0.81 0.001% * 0.0716% (0.25 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 99 23.62 +/- 0.59 0.000% * 0.2398% (0.84 0.02 0.02) = 0.000% HA PHE 59 - HG12 ILE 89 17.55 +/- 0.27 0.002% * 0.0290% (0.10 0.02 0.02) = 0.000% HA LEU 123 - HG12 ILE 89 24.06 +/- 0.69 0.000% * 0.1010% (0.35 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 99 21.12 +/- 2.14 0.001% * 0.0389% (0.14 0.02 0.02) = 0.000% HA PRO 58 - HG12 ILE 89 19.16 +/- 0.24 0.001% * 0.0180% (0.06 0.02 0.02) = 0.000% HA LEU 123 - HG3 LYS+ 38 20.72 +/- 1.22 0.001% * 0.0260% (0.09 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 99 21.74 +/- 0.91 0.000% * 0.0443% (0.15 0.02 0.02) = 0.000% HA GLU- 15 - HG3 LYS+ 38 17.23 +/- 1.40 0.002% * 0.0041% (0.01 0.02 0.02) = 0.000% HA GLU- 15 - HG12 ILE 89 22.53 +/- 0.78 0.000% * 0.0158% (0.05 0.02 0.02) = 0.000% HA SER 13 - HG3 LYS+ 38 20.27 +/- 2.47 0.001% * 0.0041% (0.01 0.02 0.02) = 0.000% T HA ILE 56 - HG3 LYS+ 38 29.11 +/- 0.57 0.000% * 0.0283% (0.10 0.02 0.02) = 0.000% HA SER 13 - HG12 ILE 89 28.28 +/- 1.70 0.000% * 0.0158% (0.05 0.02 0.02) = 0.000% HA PHE 59 - HG3 LYS+ 38 24.83 +/- 0.65 0.000% * 0.0075% (0.03 0.02 0.02) = 0.000% HA ASP- 113 - HG3 LYS+ 38 30.53 +/- 0.65 0.000% * 0.0250% (0.09 0.02 0.02) = 0.000% HA PRO 58 - HG3 LYS+ 38 27.08 +/- 0.51 0.000% * 0.0046% (0.02 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.00 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 = 0.927, support = 4.67, residual support = 171.1: * O T QE LYS+ 99 - HG3 LYS+ 99 2.54 +/- 0.45 49.155% * 90.7355% (1.00 4.71 167.85) = 91.984% kept O T QE LYS+ 38 - HG3 LYS+ 38 2.54 +/- 0.33 50.591% * 7.6823% (0.09 4.26 209.01) = 8.016% kept T QE LYS+ 38 - HG3 LYS+ 99 7.85 +/- 0.42 0.050% * 0.3456% (0.90 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 99 9.33 +/- 0.85 0.024% * 0.2647% (0.69 0.02 1.18) = 0.000% T QE LYS+ 99 - HG3 LYS+ 38 6.89 +/- 0.74 0.146% * 0.0402% (0.10 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 99 9.37 +/- 0.28 0.016% * 0.1584% (0.41 0.02 0.02) = 0.000% HB3 TRP 27 - HG12 ILE 89 11.46 +/- 0.47 0.005% * 0.0701% (0.18 0.02 0.02) = 0.000% HB2 PHE 97 - HG12 ILE 89 11.57 +/- 0.22 0.005% * 0.0643% (0.17 0.02 0.02) = 0.000% T QE LYS+ 102 - HG12 ILE 89 14.08 +/- 0.87 0.002% * 0.1074% (0.28 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 38 12.61 +/- 1.38 0.004% * 0.0276% (0.07 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 99 16.61 +/- 1.03 0.001% * 0.1728% (0.45 0.02 0.02) = 0.000% T QE LYS+ 99 - HG12 ILE 89 17.07 +/- 0.37 0.000% * 0.1563% (0.41 0.02 0.02) = 0.000% T QE LYS+ 38 - HG12 ILE 89 22.41 +/- 0.55 0.000% * 0.1402% (0.36 0.02 0.02) = 0.000% HB2 PHE 97 - HG3 LYS+ 38 16.13 +/- 0.64 0.001% * 0.0165% (0.04 0.02 0.02) = 0.000% HB3 TRP 27 - HG3 LYS+ 38 18.88 +/- 0.63 0.000% * 0.0180% (0.05 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.911, support = 5.26, residual support = 149.7: * T HA LYS+ 99 - QD LYS+ 99 3.88 +/- 0.13 26.661% * 92.6579% (1.00 5.82 167.85) = 88.179% kept HA LEU 40 - QD LYS+ 99 3.22 +/- 0.58 72.661% * 4.5553% (0.25 1.15 14.35) = 11.815% kept HA ASN 35 - QD LYS+ 99 7.90 +/- 0.68 0.448% * 0.3075% (0.97 0.02 0.02) = 0.005% T HA LYS+ 99 - QD LYS+ 106 10.88 +/- 0.74 0.068% * 0.2565% (0.81 0.02 0.02) = 0.001% T HA LEU 123 - QD LYS+ 99 12.04 +/- 1.25 0.043% * 0.2764% (0.87 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 106 14.34 +/- 1.34 0.016% * 0.2143% (0.67 0.02 0.02) = 0.000% HA LEU 40 - QD LYS+ 106 11.71 +/- 0.72 0.044% * 0.0640% (0.20 0.02 0.02) = 0.000% HA ASN 35 - QD LYS+ 106 15.04 +/- 1.04 0.010% * 0.2476% (0.78 0.02 0.02) = 0.000% T HA ILE 56 - QD LYS+ 106 15.57 +/- 0.68 0.008% * 0.2427% (0.76 0.02 0.02) = 0.000% T HA LEU 123 - QD LYS+ 106 17.24 +/- 0.91 0.004% * 0.2225% (0.70 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 106 14.95 +/- 0.70 0.010% * 0.0640% (0.20 0.02 0.02) = 0.000% HA PHE 59 - QD LYS+ 99 15.80 +/- 0.59 0.006% * 0.0794% (0.25 0.02 0.02) = 0.000% T HA ILE 56 - QD LYS+ 99 19.80 +/- 0.45 0.002% * 0.3014% (0.95 0.02 0.02) = 0.000% HA ASP- 113 - QD LYS+ 99 19.83 +/- 0.58 0.002% * 0.2661% (0.84 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 99 14.79 +/- 1.27 0.009% * 0.0431% (0.14 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 106 17.97 +/- 0.64 0.003% * 0.0396% (0.12 0.02 0.02) = 0.000% HA PRO 58 - QD LYS+ 99 18.64 +/- 0.51 0.002% * 0.0492% (0.15 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 99 19.33 +/- 1.77 0.002% * 0.0431% (0.14 0.02 0.02) = 0.000% HA GLU- 15 - QD LYS+ 106 20.90 +/- 1.00 0.001% * 0.0347% (0.11 0.02 0.02) = 0.000% HA SER 13 - QD LYS+ 106 26.34 +/- 1.29 0.000% * 0.0347% (0.11 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 1179 (1.33, 1.70, 30.22 ppm): 24 chemical-shift based assignments, quality = 1.0, support = 5.86, residual support = 167.8: * O HG2 LYS+ 99 - QD LYS+ 99 2.37 +/- 0.16 98.846% * 96.0861% (1.00 5.86 167.85) = 99.998% kept QB ALA 88 - QD LYS+ 106 6.14 +/- 0.82 0.466% * 0.1917% (0.58 0.02 0.02) = 0.001% HG2 LYS+ 38 - QD LYS+ 99 7.62 +/- 0.69 0.107% * 0.3214% (0.98 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 106 6.56 +/- 1.24 0.424% * 0.0588% (0.18 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 99 8.52 +/- 0.40 0.052% * 0.0730% (0.22 0.02 15.03) = 0.000% T HG2 LYS+ 111 - QD LYS+ 106 11.19 +/- 1.07 0.012% * 0.2368% (0.72 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 99 10.97 +/- 1.40 0.019% * 0.1012% (0.31 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 99 12.42 +/- 0.55 0.005% * 0.2739% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD LYS+ 106 12.43 +/- 0.58 0.005% * 0.2640% (0.81 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 106 11.44 +/- 0.94 0.010% * 0.1184% (0.36 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 99 12.20 +/- 0.56 0.006% * 0.1856% (0.57 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 106 10.09 +/- 1.15 0.023% * 0.0407% (0.12 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 106 11.34 +/- 0.94 0.010% * 0.0901% (0.27 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 106 14.45 +/- 1.50 0.002% * 0.2205% (0.67 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 106 13.63 +/- 0.57 0.003% * 0.1495% (0.46 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 99 13.86 +/- 0.55 0.003% * 0.1470% (0.45 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 99 15.21 +/- 0.42 0.002% * 0.2381% (0.73 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 106 15.33 +/- 1.72 0.002% * 0.1813% (0.55 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 106 17.48 +/- 1.03 0.001% * 0.2588% (0.79 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 99 20.08 +/- 0.49 0.000% * 0.2941% (0.90 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 106 16.43 +/- 0.84 0.001% * 0.0815% (0.25 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 99 17.44 +/- 0.33 0.001% * 0.1118% (0.34 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 99 19.78 +/- 0.88 0.000% * 0.2252% (0.69 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 99 16.37 +/- 0.35 0.001% * 0.0506% (0.15 0.02 0.02) = 0.000% Distance limit 2.68 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 = 167.8: * O T HG3 LYS+ 99 - QD LYS+ 99 2.38 +/- 0.15 98.880% * 96.0393% (1.00 5.27 167.85) = 99.998% kept QG2 THR 39 - QD LYS+ 99 5.57 +/- 0.45 0.685% * 0.2356% (0.65 0.02 0.02) = 0.002% T HG12 ILE 89 - QD LYS+ 106 7.52 +/- 1.33 0.222% * 0.1205% (0.33 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 99 7.49 +/- 0.85 0.148% * 0.1367% (0.38 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 99 10.29 +/- 1.08 0.020% * 0.3609% (0.99 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 106 11.05 +/- 1.14 0.013% * 0.1897% (0.52 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 106 12.28 +/- 0.57 0.006% * 0.2932% (0.81 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 106 12.43 +/- 0.98 0.006% * 0.1000% (0.27 0.02 0.02) = 0.000% QG2 THR 39 - QD LYS+ 106 13.55 +/- 0.67 0.003% * 0.1897% (0.52 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 106 11.50 +/- 0.58 0.009% * 0.0653% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 106 15.17 +/- 1.19 0.002% * 0.2926% (0.80 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 99 15.75 +/- 0.73 0.001% * 0.3445% (0.95 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 106 16.31 +/- 1.19 0.001% * 0.2906% (0.80 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 99 17.66 +/- 0.78 0.001% * 0.3634% (1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QD LYS+ 99 16.64 +/- 0.28 0.001% * 0.1497% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 106 19.33 +/- 1.18 0.000% * 0.2774% (0.76 0.02 0.02) = 0.000% T QG2 ILE 56 - QD LYS+ 99 15.73 +/- 0.49 0.001% * 0.0811% (0.22 0.02 0.02) = 0.000% QB ALA 91 - QD LYS+ 99 19.39 +/- 0.86 0.000% * 0.2356% (0.65 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QD LYS+ 106 17.69 +/- 0.98 0.001% * 0.1100% (0.30 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 99 20.78 +/- 0.56 0.000% * 0.1242% (0.34 0.02 0.02) = 0.000% Distance limit 2.70 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 = 4.39, residual support = 167.8: * O T QE LYS+ 99 - QD LYS+ 99 2.09 +/- 0.03 99.623% * 97.6797% (1.00 4.39 167.85) = 99.999% kept HB2 PHE 97 - QD LYS+ 106 6.01 +/- 0.34 0.193% * 0.1473% (0.33 0.02 12.89) = 0.000% T QE LYS+ 38 - QD LYS+ 99 7.79 +/- 0.80 0.063% * 0.3990% (0.90 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 106 7.85 +/- 0.83 0.051% * 0.2461% (0.55 0.02 0.02) = 0.000% HB2 PHE 97 - QD LYS+ 99 7.67 +/- 0.40 0.043% * 0.1829% (0.41 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 99 8.80 +/- 0.87 0.022% * 0.3056% (0.69 0.02 1.18) = 0.000% T QE LYS+ 99 - QD LYS+ 106 11.86 +/- 0.72 0.003% * 0.3582% (0.81 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 14.47 +/- 1.70 0.001% * 0.1606% (0.36 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 106 17.09 +/- 0.90 0.000% * 0.3213% (0.72 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 15.99 +/- 0.52 0.001% * 0.1995% (0.45 0.02 0.02) = 0.000% Distance limit 2.87 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 = 0.555, support = 4.04, residual support = 76.9: HA LEU 40 - QE LYS+ 99 2.64 +/- 0.36 89.655% * 12.2718% (0.25 3.12 14.35) = 59.228% kept * T HA LYS+ 99 - QE LYS+ 99 3.99 +/- 0.19 8.938% * 84.7175% (1.00 5.38 167.85) = 40.762% kept HA ASN 35 - QE LYS+ 99 7.28 +/- 0.66 0.262% * 0.3040% (0.97 0.02 0.02) = 0.004% HA ASN 35 - QE LYS+ 38 6.19 +/- 0.67 0.828% * 0.0820% (0.26 0.02 0.02) = 0.004% T HA LYS+ 99 - QE LYS+ 102 8.66 +/- 0.59 0.093% * 0.2148% (0.68 0.02 1.18) = 0.001% T HA LYS+ 99 - QE LYS+ 38 8.90 +/- 0.35 0.080% * 0.0850% (0.27 0.02 0.02) = 0.000% HA ASN 35 - QE LYS+ 102 10.96 +/- 1.03 0.028% * 0.2073% (0.66 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 99 11.86 +/- 1.28 0.018% * 0.2732% (0.87 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 102 10.78 +/- 0.67 0.026% * 0.0536% (0.17 0.02 0.02) = 0.000% HA LEU 40 - QE LYS+ 38 9.57 +/- 0.35 0.051% * 0.0212% (0.07 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 99 13.10 +/- 1.24 0.008% * 0.0426% (0.14 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 99 15.48 +/- 0.63 0.003% * 0.0785% (0.25 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 99 19.65 +/- 0.53 0.001% * 0.2980% (0.95 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 99 20.42 +/- 0.79 0.001% * 0.2631% (0.84 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 102 19.62 +/- 1.40 0.001% * 0.1863% (0.59 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 99 17.51 +/- 1.88 0.002% * 0.0426% (0.14 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 102 21.63 +/- 1.14 0.000% * 0.1794% (0.57 0.02 0.02) = 0.000% HA LEU 123 - QE LYS+ 38 19.42 +/- 1.46 0.001% * 0.0737% (0.23 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 99 18.02 +/- 0.48 0.001% * 0.0486% (0.15 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 102 23.13 +/- 0.70 0.000% * 0.2032% (0.65 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 102 21.04 +/- 0.61 0.000% * 0.0536% (0.17 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 38 16.58 +/- 1.44 0.002% * 0.0115% (0.04 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 38 18.90 +/- 2.48 0.001% * 0.0115% (0.04 0.02 0.02) = 0.000% HA GLU- 15 - QE LYS+ 102 22.22 +/- 1.19 0.000% * 0.0291% (0.09 0.02 0.02) = 0.000% HA ILE 56 - QE LYS+ 38 27.56 +/- 0.41 0.000% * 0.0804% (0.26 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 102 24.13 +/- 0.54 0.000% * 0.0331% (0.11 0.02 0.02) = 0.000% HA ASP- 113 - QE LYS+ 38 28.60 +/- 0.76 0.000% * 0.0710% (0.23 0.02 0.02) = 0.000% HA PHE 59 - QE LYS+ 38 23.62 +/- 0.63 0.000% * 0.0212% (0.07 0.02 0.02) = 0.000% HA SER 13 - QE LYS+ 102 26.83 +/- 1.76 0.000% * 0.0291% (0.09 0.02 0.02) = 0.000% HA PRO 58 - QE LYS+ 38 25.67 +/- 0.54 0.000% * 0.0131% (0.04 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.503, support = 4.53, residual support = 167.8: O T QD LYS+ 99 - QE LYS+ 99 2.09 +/- 0.03 93.927% * 24.9732% (0.41 4.39 167.85) = 84.450% kept HB3 LYS+ 99 - QE LYS+ 99 3.64 +/- 0.51 5.885% * 73.3903% (1.00 5.31 167.85) = 15.549% kept HB3 LYS+ 99 - QE LYS+ 102 8.13 +/- 1.05 0.040% * 0.1887% (0.68 0.02 1.18) = 0.000% T QD LYS+ 106 - QE LYS+ 102 7.85 +/- 0.83 0.048% * 0.0708% (0.26 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 38 7.79 +/- 0.80 0.059% * 0.0307% (0.11 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 102 8.80 +/- 0.87 0.021% * 0.0776% (0.28 0.02 1.18) = 0.000% HB3 LYS+ 99 - QE LYS+ 38 9.62 +/- 0.68 0.012% * 0.0746% (0.27 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 11.86 +/- 0.72 0.003% * 0.1038% (0.38 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 12.45 +/- 0.45 0.002% * 0.0616% (0.22 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 99 16.08 +/- 0.53 0.000% * 0.2712% (0.98 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 102 16.21 +/- 0.89 0.000% * 0.1442% (0.52 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 99 18.20 +/- 0.39 0.000% * 0.2114% (0.76 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 102 18.45 +/- 0.65 0.000% * 0.1850% (0.67 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 16.47 +/- 0.61 0.000% * 0.0420% (0.15 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 17.09 +/- 0.90 0.000% * 0.0280% (0.10 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 17.24 +/- 0.35 0.000% * 0.0166% (0.06 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 38 23.10 +/- 0.41 0.000% * 0.0732% (0.26 0.02 0.02) = 0.000% HB ILE 89 - QE LYS+ 38 23.51 +/- 0.58 0.000% * 0.0570% (0.21 0.02 0.02) = 0.000% Distance limit 2.57 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 = 0.924, support = 4.67, residual support = 171.3: * O T HG3 LYS+ 99 - QE LYS+ 99 2.54 +/- 0.45 47.816% * 87.6067% (1.00 4.71 167.85) = 91.534% kept O T HG3 LYS+ 38 - QE LYS+ 38 2.54 +/- 0.33 48.159% * 8.0251% (0.10 4.26 209.01) = 8.445% kept QG2 THR 39 - QE LYS+ 99 4.01 +/- 0.67 3.712% * 0.2407% (0.65 0.02 0.02) = 0.020% T HG3 LYS+ 38 - QE LYS+ 99 6.89 +/- 0.74 0.139% * 0.1397% (0.38 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 99 8.81 +/- 0.99 0.037% * 0.3688% (0.99 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QE LYS+ 102 9.33 +/- 0.85 0.023% * 0.2538% (0.68 0.02 1.18) = 0.000% T HG3 LYS+ 99 - QE LYS+ 38 7.85 +/- 0.42 0.048% * 0.1004% (0.27 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 38 7.73 +/- 0.63 0.050% * 0.0649% (0.17 0.02 15.25) = 0.000% HG13 ILE 19 - QE LYS+ 99 14.31 +/- 0.70 0.001% * 0.3520% (0.95 0.02 0.02) = 0.000% QG2 THR 39 - QE LYS+ 102 12.75 +/- 0.64 0.003% * 0.1642% (0.44 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 38 12.25 +/- 1.04 0.004% * 0.0995% (0.27 0.02 0.02) = 0.000% T HG3 LYS+ 38 - QE LYS+ 102 12.61 +/- 1.38 0.003% * 0.0952% (0.26 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 99 17.01 +/- 0.90 0.001% * 0.3713% (1.00 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 102 14.08 +/- 0.87 0.002% * 0.1043% (0.28 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 102 16.57 +/- 0.98 0.001% * 0.2515% (0.68 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 102 17.59 +/- 1.43 0.000% * 0.1642% (0.44 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 99 17.07 +/- 0.37 0.000% * 0.1530% (0.41 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 99 15.62 +/- 0.44 0.001% * 0.0828% (0.22 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 99 19.69 +/- 0.79 0.000% * 0.2407% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 102 20.64 +/- 0.58 0.000% * 0.2532% (0.68 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 38 18.17 +/- 0.67 0.000% * 0.0950% (0.26 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 102 21.61 +/- 0.62 0.000% * 0.2401% (0.65 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 102 17.89 +/- 0.67 0.000% * 0.0565% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 99 21.34 +/- 0.74 0.000% * 0.1269% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 102 20.84 +/- 1.11 0.000% * 0.0866% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 74 - QE LYS+ 38 22.80 +/- 0.68 0.000% * 0.1002% (0.27 0.02 0.02) = 0.000% T HG12 ILE 89 - QE LYS+ 38 22.41 +/- 0.55 0.000% * 0.0413% (0.11 0.02 0.02) = 0.000% QB ALA 91 - QE LYS+ 38 24.79 +/- 0.77 0.000% * 0.0649% (0.17 0.02 0.02) = 0.000% QG2 ILE 56 - QE LYS+ 38 21.92 +/- 0.37 0.000% * 0.0223% (0.06 0.02 0.02) = 0.000% HG3 LYS+ 111 - QE LYS+ 38 29.09 +/- 0.59 0.000% * 0.0342% (0.09 0.02 0.02) = 0.000% Distance limit 3.08 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 = 67.6: * O T HB2 GLU- 100 - HA GLU- 100 2.86 +/- 0.24 94.770% * 98.4204% (1.00 4.26 67.62) = 99.998% kept T HB2 GLU- 100 - HA LYS+ 38 5.21 +/- 1.15 4.983% * 0.0279% (0.06 0.02 0.02) = 0.001% QG GLN 32 - HA GLU- 100 9.22 +/- 0.89 0.111% * 0.1284% (0.28 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLU- 100 10.88 +/- 0.21 0.034% * 0.4140% (0.90 0.02 0.02) = 0.000% QG GLN 32 - HA LYS+ 38 9.63 +/- 0.55 0.079% * 0.0078% (0.02 0.02 0.02) = 0.000% HB3 PHE 97 - HA LYS+ 38 11.95 +/- 0.29 0.020% * 0.0250% (0.05 0.02 0.02) = 0.000% QG GLU- 79 - HA GLU- 100 21.51 +/- 1.20 0.001% * 0.2614% (0.57 0.02 0.02) = 0.000% HB2 GLN 116 - HA GLU- 100 25.67 +/- 0.47 0.000% * 0.4525% (0.98 0.02 0.02) = 0.000% T HB2 PRO 58 - HA GLU- 100 26.99 +/- 0.33 0.000% * 0.2070% (0.45 0.02 0.02) = 0.000% QG GLU- 79 - HA LYS+ 38 22.62 +/- 1.09 0.000% * 0.0158% (0.03 0.02 0.02) = 0.000% HB2 GLN 116 - HA LYS+ 38 26.15 +/- 0.30 0.000% * 0.0273% (0.06 0.02 0.02) = 0.000% T HB2 PRO 58 - HA LYS+ 38 26.45 +/- 0.31 0.000% * 0.0125% (0.03 0.02 0.02) = 0.000% Distance limit 3.18 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 = 67.6: * O T HB3 GLU- 100 - HA GLU- 100 2.41 +/- 0.16 84.731% * 96.9116% (1.00 4.26 67.62) = 99.995% kept T HB3 GLU- 100 - HA LYS+ 38 4.22 +/- 1.25 15.232% * 0.0275% (0.06 0.02 0.02) = 0.005% HB2 GLN 30 - HA GLU- 100 11.54 +/- 1.03 0.009% * 0.4506% (0.99 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 100 13.59 +/- 1.20 0.003% * 0.4196% (0.92 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 38 11.09 +/- 0.56 0.010% * 0.0272% (0.06 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 100 15.43 +/- 1.85 0.002% * 0.1012% (0.22 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 100 18.50 +/- 0.76 0.000% * 0.2574% (0.57 0.02 0.02) = 0.000% HG3 GLN 30 - HA LYS+ 38 13.10 +/- 0.79 0.004% * 0.0254% (0.06 0.02 0.02) = 0.000% HB ILE 119 - HA GLU- 100 22.04 +/- 0.60 0.000% * 0.4506% (0.99 0.02 0.02) = 0.000% HB VAL 108 - HA GLU- 100 22.92 +/- 0.88 0.000% * 0.3943% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 38 13.00 +/- 1.91 0.006% * 0.0061% (0.01 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 100 21.12 +/- 0.72 0.000% * 0.1012% (0.22 0.02 0.02) = 0.000% HB2 PRO 93 - HA GLU- 100 23.87 +/- 0.44 0.000% * 0.2213% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 38 15.74 +/- 0.68 0.001% * 0.0156% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA GLU- 100 25.52 +/- 0.86 0.000% * 0.1264% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA GLU- 100 33.06 +/- 0.33 0.000% * 0.3640% (0.80 0.02 0.02) = 0.000% HB ILE 119 - HA LYS+ 38 21.87 +/- 0.47 0.000% * 0.0272% (0.06 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 38 19.49 +/- 0.71 0.000% * 0.0061% (0.01 0.02 0.02) = 0.000% HB VAL 108 - HA LYS+ 38 24.94 +/- 0.60 0.000% * 0.0238% (0.05 0.02 0.02) = 0.000% HB2 PRO 93 - HA LYS+ 38 24.90 +/- 0.34 0.000% * 0.0134% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 111 - HA LYS+ 38 26.95 +/- 0.85 0.000% * 0.0076% (0.02 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA LYS+ 38 33.53 +/- 0.24 0.000% * 0.0220% (0.05 0.02 0.02) = 0.000% Distance limit 3.21 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 = 0.94, support = 0.02, residual support = 63.3: * O T HG2 GLU- 100 - HA GLU- 100 3.34 +/- 0.54 47.247% * 18.2052% (1.00 0.02 67.62) = 93.661% kept T HG2 GLU- 100 - HA LYS+ 38 3.16 +/- 0.81 52.691% * 1.1001% (0.06 0.02 0.02) = 6.312% kept HB2 MET 96 - HA GLU- 100 13.12 +/- 0.51 0.007% * 13.2197% (0.73 0.02 0.02) = 0.011% HB VAL 70 - HA GLU- 100 12.87 +/- 0.73 0.010% * 5.6190% (0.31 0.02 0.02) = 0.006% HB2 ASP- 105 - HA GLU- 100 14.98 +/- 0.27 0.003% * 15.7917% (0.87 0.02 0.02) = 0.006% HB2 GLU- 29 - HA GLU- 100 14.93 +/- 0.92 0.004% * 6.8326% (0.38 0.02 0.02) = 0.003% HB VAL 70 - HA LYS+ 38 11.14 +/- 0.66 0.024% * 0.3395% (0.02 0.02 0.02) = 0.001% QG GLN 17 - HA GLU- 100 18.40 +/- 1.40 0.001% * 4.5395% (0.25 0.02 0.02) = 0.001% HB3 ASP- 76 - HA GLU- 100 24.28 +/- 0.68 0.000% * 18.0441% (0.99 0.02 0.02) = 0.000% HB2 MET 96 - HA LYS+ 38 14.95 +/- 0.47 0.004% * 0.7988% (0.04 0.02 0.02) = 0.000% HB2 GLU- 25 - HA GLU- 100 19.24 +/- 0.97 0.001% * 3.1883% (0.18 0.02 0.02) = 0.000% HB2 ASP- 105 - HA LYS+ 38 16.33 +/- 0.36 0.002% * 0.9542% (0.05 0.02 0.02) = 0.000% HB2 GLU- 29 - HA LYS+ 38 15.05 +/- 0.38 0.003% * 0.4129% (0.02 0.02 0.02) = 0.000% HG3 MET 92 - HA GLU- 100 28.05 +/- 0.61 0.000% * 8.8614% (0.49 0.02 0.02) = 0.000% QG GLN 17 - HA LYS+ 38 16.74 +/- 1.41 0.002% * 0.2743% (0.02 0.02 0.02) = 0.000% HB3 ASP- 76 - HA LYS+ 38 25.37 +/- 0.62 0.000% * 1.0903% (0.06 0.02 0.02) = 0.000% HB2 GLU- 25 - HA LYS+ 38 20.25 +/- 0.35 0.001% * 0.1927% (0.01 0.02 0.02) = 0.000% HG3 MET 92 - HA LYS+ 38 29.79 +/- 0.53 0.000% * 0.5355% (0.03 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 1198 (3.81, 2.37, 29.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 67.6: * O T HA GLU- 100 - HB2 GLU- 100 2.86 +/- 0.24 95.007% * 98.7897% (1.00 4.26 67.62) = 99.995% kept T HA LYS+ 38 - HB2 GLU- 100 5.21 +/- 1.15 4.992% * 0.1032% (0.22 0.02 0.02) = 0.005% HA VAL 83 - HB2 GLU- 100 18.85 +/- 0.74 0.001% * 0.4624% (1.00 0.02 0.02) = 0.000% T HD2 PRO 58 - HB2 GLU- 100 27.81 +/- 0.50 0.000% * 0.4542% (0.98 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 GLU- 100 30.06 +/- 0.47 0.000% * 0.1905% (0.41 0.02 0.02) = 0.000% Distance limit 3.45 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 = 67.6: * O T HB3 GLU- 100 - HB2 GLU- 100 1.75 +/- 0.00 99.999% * 94.0293% (1.00 2.00 67.62) = 100.000% kept HB2 GLN 30 - HB2 GLU- 100 13.83 +/- 1.26 0.001% * 0.9320% (0.99 0.02 0.02) = 0.000% HG3 GLN 30 - HB2 GLU- 100 15.92 +/- 1.50 0.000% * 0.8680% (0.92 0.02 0.02) = 0.000% QB GLU- 15 - HB2 GLU- 100 16.98 +/- 2.11 0.000% * 0.2093% (0.22 0.02 0.02) = 0.000% HB3 PRO 68 - HB2 GLU- 100 19.44 +/- 0.91 0.000% * 0.5324% (0.57 0.02 0.02) = 0.000% HB ILE 119 - HB2 GLU- 100 22.14 +/- 0.85 0.000% * 0.9320% (0.99 0.02 0.02) = 0.000% HB VAL 108 - HB2 GLU- 100 23.06 +/- 0.90 0.000% * 0.8156% (0.87 0.02 0.02) = 0.000% HB2 PRO 93 - HB2 GLU- 100 24.99 +/- 0.51 0.000% * 0.4577% (0.49 0.02 0.02) = 0.000% HB2 GLN 17 - HB2 GLU- 100 22.83 +/- 0.72 0.000% * 0.2093% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB2 GLU- 100 25.64 +/- 1.15 0.000% * 0.2614% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB2 GLU- 100 34.03 +/- 0.55 0.000% * 0.7529% (0.80 0.02 0.02) = 0.000% Distance limit 2.45 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 = 0.02, residual support = 67.6: * O T HG2 GLU- 100 - HB2 GLU- 100 2.93 +/- 0.10 99.970% * 19.3053% (1.00 0.02 67.62) = 99.983% kept HB2 ASP- 105 - HB2 GLU- 100 14.73 +/- 0.97 0.007% * 16.7460% (0.87 0.02 0.02) = 0.006% HB2 MET 96 - HB2 GLU- 100 14.14 +/- 0.61 0.008% * 14.0185% (0.73 0.02 0.02) = 0.006% HB VAL 70 - HB2 GLU- 100 13.86 +/- 0.70 0.010% * 5.9585% (0.31 0.02 0.02) = 0.003% HB2 GLU- 29 - HB2 GLU- 100 17.26 +/- 1.24 0.003% * 7.2455% (0.38 0.02 0.02) = 0.001% QG GLN 17 - HB2 GLU- 100 19.95 +/- 1.34 0.001% * 4.8138% (0.25 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 GLU- 100 26.06 +/- 0.52 0.000% * 19.1345% (0.99 0.02 0.02) = 0.000% HB2 GLU- 25 - HB2 GLU- 100 21.41 +/- 1.15 0.001% * 3.3810% (0.18 0.02 0.02) = 0.000% HG3 MET 92 - HB2 GLU- 100 28.92 +/- 0.61 0.000% * 9.3969% (0.49 0.02 0.02) = 0.000% Distance limit 2.72 A violated in 8 structures by 0.21 A, eliminated. Peak unassigned. Peak 1202 (3.81, 2.04, 29.04 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.26, residual support = 67.6: * O T HA GLU- 100 - HB3 GLU- 100 2.41 +/- 0.16 84.764% * 98.7897% (1.00 4.26 67.62) = 99.981% kept T HA LYS+ 38 - HB3 GLU- 100 4.22 +/- 1.25 15.235% * 0.1032% (0.22 0.02 0.02) = 0.019% HA VAL 83 - HB3 GLU- 100 19.12 +/- 0.95 0.000% * 0.4624% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HB3 GLU- 100 28.03 +/- 0.68 0.000% * 0.4542% (0.98 0.02 0.02) = 0.000% HB2 CYS 53 - HB3 GLU- 100 30.25 +/- 0.73 0.000% * 0.1905% (0.41 0.02 0.02) = 0.000% Distance limit 3.52 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 = 67.6: * O T HB2 GLU- 100 - HB3 GLU- 100 1.75 +/- 0.00 99.996% * 96.9278% (1.00 2.00 67.62) = 100.000% kept HB3 PHE 97 - HB3 GLU- 100 11.67 +/- 0.39 0.001% * 0.8693% (0.90 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 100 10.44 +/- 1.25 0.003% * 0.2695% (0.28 0.02 0.02) = 0.000% QG GLU- 79 - HB3 GLU- 100 23.18 +/- 1.39 0.000% * 0.5488% (0.57 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 100 26.24 +/- 0.59 0.000% * 0.9501% (0.98 0.02 0.02) = 0.000% HB2 PRO 58 - HB3 GLU- 100 28.07 +/- 0.75 0.000% * 0.4346% (0.45 0.02 0.02) = 0.000% Distance limit 2.46 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 = 3.24, residual support = 67.6: * O T HG2 GLU- 100 - HB3 GLU- 100 2.37 +/- 0.14 99.992% * 97.4871% (1.00 3.24 67.62) = 100.000% kept HB2 MET 96 - HB3 GLU- 100 14.59 +/- 0.64 0.002% * 0.4366% (0.73 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLU- 100 15.54 +/- 0.47 0.001% * 0.5215% (0.87 0.02 0.02) = 0.000% T HB VAL 70 - HB3 GLU- 100 13.60 +/- 1.13 0.003% * 0.1856% (0.31 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 GLU- 100 16.64 +/- 1.48 0.001% * 0.2256% (0.38 0.02 0.02) = 0.000% T QG GLN 17 - HB3 GLU- 100 19.49 +/- 1.68 0.000% * 0.1499% (0.25 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLU- 100 26.10 +/- 0.96 0.000% * 0.5959% (0.99 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLU- 100 21.01 +/- 1.33 0.000% * 0.1053% (0.18 0.02 0.02) = 0.000% HG3 MET 92 - HB3 GLU- 100 29.47 +/- 0.61 0.000% * 0.2926% (0.49 0.02 0.02) = 0.000% Distance limit 2.46 A violated in 0 structures by 0.03 A, kept. Peak 1206 (3.81, 2.23, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.999, support = 4.72, residual support = 67.5: * O T HA GLU- 100 - HG2 GLU- 100 3.34 +/- 0.54 47.281% * 98.9063% (1.00 4.72 67.62) = 99.895% kept T HA LYS+ 38 - HG2 GLU- 100 3.16 +/- 0.81 52.718% * 0.0932% (0.22 0.02 0.02) = 0.105% HA VAL 83 - HG2 GLU- 100 20.26 +/- 0.76 0.001% * 0.4178% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG2 GLU- 100 27.14 +/- 0.46 0.000% * 0.4105% (0.98 0.02 0.02) = 0.000% HB2 CYS 53 - HG2 GLU- 100 29.76 +/- 0.49 0.000% * 0.1722% (0.41 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 5 structures by 0.14 A, kept. Peak 1207 (2.37, 2.23, 38.95 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.24, residual support = 67.6: * O T HB2 GLU- 100 - HG2 GLU- 100 2.93 +/- 0.10 99.926% * 98.0829% (1.00 3.24 67.62) = 100.000% kept HB3 PHE 97 - HG2 GLU- 100 10.94 +/- 0.46 0.041% * 0.5425% (0.90 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLU- 100 11.34 +/- 0.86 0.033% * 0.1682% (0.28 0.02 0.02) = 0.000% HB2 GLN 116 - HG2 GLU- 100 25.22 +/- 0.65 0.000% * 0.5929% (0.98 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLU- 100 23.68 +/- 1.14 0.000% * 0.3424% (0.57 0.02 0.02) = 0.000% HB2 PRO 58 - HG2 GLU- 100 26.94 +/- 0.52 0.000% * 0.2712% (0.45 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 0 structures by 0.08 A, kept. Peak 1208 (2.04, 2.23, 38.95 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 3.24, residual support = 67.6: * O T HB3 GLU- 100 - HG2 GLU- 100 2.37 +/- 0.14 99.991% * 96.2317% (1.00 3.24 67.62) = 100.000% kept HB2 GLN 30 - HG2 GLU- 100 13.21 +/- 0.98 0.004% * 0.5882% (0.99 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 GLU- 100 15.34 +/- 1.21 0.002% * 0.5478% (0.92 0.02 0.02) = 0.000% T HB3 PRO 68 - HG2 GLU- 100 17.14 +/- 1.15 0.001% * 0.3360% (0.57 0.02 0.02) = 0.000% T QB GLU- 15 - HG2 GLU- 100 15.20 +/- 2.07 0.002% * 0.1321% (0.22 0.02 0.02) = 0.000% HB ILE 119 - HG2 GLU- 100 21.28 +/- 0.82 0.000% * 0.5882% (0.99 0.02 0.02) = 0.000% HB VAL 108 - HG2 GLU- 100 23.82 +/- 0.77 0.000% * 0.5148% (0.87 0.02 0.02) = 0.000% T HB2 GLN 17 - HG2 GLU- 100 21.36 +/- 0.88 0.000% * 0.1321% (0.22 0.02 0.02) = 0.000% HB2 PRO 93 - HG2 GLU- 100 25.07 +/- 0.45 0.000% * 0.2889% (0.49 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 GLU- 100 25.96 +/- 0.82 0.000% * 0.1650% (0.28 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG2 GLU- 100 33.75 +/- 0.44 0.000% * 0.4752% (0.80 0.02 0.02) = 0.000% Distance limit 2.88 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% * 99.6261% (1.00 2.00 15.44) = 100.000% kept HA LEU 63 - HA1 GLY 101 19.49 +/- 0.96 0.000% * 0.3739% (0.38 0.02 0.02) = 0.000% Distance limit 2.58 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 99.994% * 95.5020% (1.00 2.00 15.44) = 100.000% kept HA ALA 34 - HA2 GLY 101 10.22 +/- 0.78 0.003% * 0.9034% (0.95 0.02 0.02) = 0.000% HA ASN 28 - HA2 GLY 101 11.22 +/- 2.10 0.002% * 0.7647% (0.80 0.02 0.02) = 0.000% HA THR 26 - HA2 GLY 101 17.24 +/- 1.95 0.000% * 0.6560% (0.69 0.02 0.02) = 0.000% HA LEU 115 - HA2 GLY 101 20.62 +/- 0.53 0.000% * 0.7977% (0.84 0.02 0.02) = 0.000% HA GLU- 114 - HA2 GLY 101 22.08 +/- 0.86 0.000% * 0.9217% (0.97 0.02 0.02) = 0.000% HA ALA 124 - HA2 GLY 101 22.37 +/- 2.54 0.000% * 0.1890% (0.20 0.02 0.02) = 0.000% HA ARG+ 54 - HA2 GLY 101 31.43 +/- 0.53 0.000% * 0.2655% (0.28 0.02 0.02) = 0.000% Distance limit 2.58 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 = 158.4: * O T QB LYS+ 102 - HA LYS+ 102 2.37 +/- 0.08 97.971% * 98.3862% (1.00 6.31 158.45) = 99.998% kept HG12 ILE 103 - HA LYS+ 102 4.63 +/- 0.29 1.976% * 0.1063% (0.34 0.02 22.54) = 0.002% T HB VAL 41 - HA LYS+ 102 8.93 +/- 1.32 0.050% * 0.1517% (0.49 0.02 0.02) = 0.000% HB2 LEU 71 - HA LYS+ 102 13.70 +/- 0.63 0.003% * 0.3007% (0.97 0.02 0.02) = 0.000% QB LYS+ 66 - HA LYS+ 102 19.13 +/- 0.41 0.000% * 0.2141% (0.69 0.02 0.02) = 0.000% QB LYS+ 65 - HA LYS+ 102 21.67 +/- 0.27 0.000% * 0.3055% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HA LYS+ 102 22.37 +/- 0.20 0.000% * 0.2877% (0.92 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 102 24.22 +/- 0.60 0.000% * 0.1517% (0.49 0.02 0.02) = 0.000% HG LEU 123 - HA LYS+ 102 21.76 +/- 0.75 0.000% * 0.0481% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HA LYS+ 102 26.48 +/- 0.28 0.000% * 0.0481% (0.15 0.02 0.02) = 0.000% Distance limit 3.07 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 = 158.5: * O T HG2 LYS+ 102 - HA LYS+ 102 3.18 +/- 0.42 99.861% * 97.7074% (1.00 5.75 158.45) = 100.000% kept HG LEU 40 - HA LYS+ 102 10.66 +/- 0.34 0.092% * 0.2721% (0.80 0.02 0.02) = 0.000% HG LEU 73 - HA LYS+ 102 14.38 +/- 0.65 0.016% * 0.3331% (0.98 0.02 0.02) = 0.000% HB3 LEU 67 - HA LYS+ 102 17.25 +/- 0.95 0.005% * 0.2334% (0.69 0.02 0.02) = 0.000% HG LEU 67 - HA LYS+ 102 18.08 +/- 1.77 0.004% * 0.2334% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - HA LYS+ 102 19.38 +/- 0.59 0.002% * 0.2721% (0.80 0.02 0.02) = 0.000% QG LYS+ 66 - HA LYS+ 102 20.53 +/- 0.90 0.002% * 0.2948% (0.87 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 102 18.12 +/- 1.26 0.004% * 0.1159% (0.34 0.02 0.02) = 0.000% QB ALA 120 - HA LYS+ 102 17.35 +/- 0.53 0.005% * 0.0847% (0.25 0.02 0.02) = 0.000% QB ALA 61 - HA LYS+ 102 20.11 +/- 0.31 0.002% * 0.1788% (0.53 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 102 19.52 +/- 0.44 0.002% * 0.1049% (0.31 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 102 19.88 +/- 0.63 0.002% * 0.0847% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HA LYS+ 102 21.07 +/- 0.91 0.002% * 0.0847% (0.25 0.02 0.02) = 0.000% Distance limit 4.12 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 = 158.4: * O T HG3 LYS+ 102 - HA LYS+ 102 3.22 +/- 0.67 82.148% * 96.8530% (1.00 5.05 158.45) = 99.970% kept QB LEU 98 - HA LYS+ 102 4.46 +/- 0.20 15.861% * 0.1308% (0.34 0.02 1.14) = 0.026% HG LEU 98 - HA LYS+ 102 6.70 +/- 0.54 1.635% * 0.1066% (0.28 0.02 1.14) = 0.002% T HG3 LYS+ 106 - HA LYS+ 102 8.71 +/- 0.28 0.300% * 0.3628% (0.95 0.02 0.02) = 0.001% HB VAL 42 - HA LYS+ 102 13.54 +/- 0.41 0.020% * 0.3759% (0.98 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 102 15.77 +/- 0.59 0.008% * 0.3628% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 102 16.61 +/- 0.45 0.006% * 0.3827% (1.00 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 102 14.76 +/- 0.38 0.012% * 0.1439% (0.38 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 102 18.66 +/- 1.16 0.004% * 0.0759% (0.20 0.02 0.02) = 0.000% HB3 PRO 93 - HA LYS+ 102 20.69 +/- 0.24 0.002% * 0.1577% (0.41 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 102 24.77 +/- 0.76 0.001% * 0.3759% (0.98 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA LYS+ 102 25.22 +/- 0.38 0.001% * 0.3801% (0.99 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 102 24.45 +/- 1.72 0.001% * 0.2326% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 102 20.67 +/- 0.36 0.002% * 0.0592% (0.15 0.02 0.02) = 0.000% Distance limit 4.66 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 = 158.5: * T QD LYS+ 102 - HA LYS+ 102 2.65 +/- 0.69 99.329% * 97.4737% (1.00 5.05 158.45) = 99.999% kept QD LYS+ 106 - HA LYS+ 102 7.97 +/- 0.75 0.362% * 0.0962% (0.25 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 102 8.28 +/- 0.35 0.256% * 0.0859% (0.22 0.02 1.18) = 0.000% QD LYS+ 38 - HA LYS+ 102 11.40 +/- 1.22 0.033% * 0.3091% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 102 15.04 +/- 0.81 0.006% * 0.2031% (0.53 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 102 16.28 +/- 0.63 0.005% * 0.2497% (0.65 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 102 15.39 +/- 0.52 0.006% * 0.1587% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 102 21.04 +/- 0.88 0.001% * 0.3563% (0.92 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 102 23.31 +/- 0.22 0.000% * 0.3651% (0.95 0.02 0.02) = 0.000% HB3 MET 92 - HA LYS+ 102 21.89 +/- 0.50 0.001% * 0.2185% (0.57 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HA LYS+ 102 23.07 +/- 1.02 0.000% * 0.2651% (0.69 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 102 23.23 +/- 0.73 0.001% * 0.2185% (0.57 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1219 (3.02, 4.60, 54.68 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.05, residual support = 158.5: * T QE LYS+ 102 - HA LYS+ 102 3.10 +/- 0.23 99.840% * 99.3665% (1.00 5.05 158.45) = 100.000% kept T QE LYS+ 99 - HA LYS+ 102 9.49 +/- 0.39 0.132% * 0.2703% (0.69 0.02 1.18) = 0.000% T QE LYS+ 38 - HA LYS+ 102 12.39 +/- 0.82 0.029% * 0.3632% (0.92 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 1220 (4.60, 1.81, 34.65 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.31, residual support = 158.5: * O T HA LYS+ 102 - QB LYS+ 102 2.37 +/- 0.08 99.940% * 98.6749% (1.00 6.31 158.45) = 100.000% kept T HA LYS+ 102 - HB VAL 41 8.93 +/- 1.32 0.051% * 0.1404% (0.45 0.02 0.02) = 0.000% HA CYS 21 - HB VAL 41 13.09 +/- 0.81 0.004% * 0.1173% (0.38 0.02 0.02) = 0.000% HA ALA 20 - HB VAL 41 13.34 +/- 0.85 0.003% * 0.0278% (0.09 0.02 0.02) = 0.000% HA CYS 21 - QB LYS+ 102 19.74 +/- 0.65 0.000% * 0.2611% (0.84 0.02 0.02) = 0.000% HA1 GLY 109 - QB LYS+ 102 18.58 +/- 0.81 0.000% * 0.1521% (0.49 0.02 0.02) = 0.000% HA1 GLY 109 - HB VAL 41 17.75 +/- 1.45 0.001% * 0.0684% (0.22 0.02 0.02) = 0.000% HA ALA 20 - QB LYS+ 102 20.18 +/- 0.66 0.000% * 0.0619% (0.20 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 41 21.49 +/- 0.25 0.000% * 0.0630% (0.20 0.02 0.02) = 0.000% HA CYS 50 - QB LYS+ 102 24.91 +/- 0.41 0.000% * 0.1401% (0.45 0.02 0.02) = 0.000% HA TRP 49 - QB LYS+ 102 28.92 +/- 0.32 0.000% * 0.2022% (0.65 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 41 25.77 +/- 0.26 0.000% * 0.0908% (0.29 0.02 0.02) = 0.000% Distance limit 3.14 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 = 158.4: * O T HG2 LYS+ 102 - QB LYS+ 102 2.35 +/- 0.13 98.642% * 96.2932% (1.00 5.31 158.45) = 99.998% kept HG LEU 73 - HB VAL 41 5.93 +/- 0.89 0.628% * 0.1596% (0.44 0.02 0.02) = 0.001% HG LEU 40 - HB VAL 41 5.72 +/- 0.68 0.625% * 0.1304% (0.36 0.02 18.21) = 0.001% HG LEU 40 - QB LYS+ 102 9.24 +/- 0.83 0.032% * 0.2902% (0.80 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HB VAL 41 10.34 +/- 1.26 0.018% * 0.1628% (0.45 0.02 0.02) = 0.000% HB3 LEU 67 - HB VAL 41 10.69 +/- 0.86 0.014% * 0.1119% (0.31 0.02 0.02) = 0.000% HG LEU 73 - QB LYS+ 102 13.83 +/- 0.93 0.003% * 0.3552% (0.98 0.02 0.02) = 0.000% T HG LEU 67 - HB VAL 41 12.06 +/- 1.20 0.008% * 0.1119% (0.31 0.02 0.02) = 0.000% HG12 ILE 19 - HB VAL 41 11.07 +/- 1.23 0.013% * 0.0406% (0.11 0.02 0.02) = 0.000% HB3 LEU 67 - QB LYS+ 102 15.04 +/- 1.20 0.002% * 0.2490% (0.69 0.02 0.02) = 0.000% T HG LEU 67 - QB LYS+ 102 15.70 +/- 1.98 0.002% * 0.2490% (0.69 0.02 0.02) = 0.000% T QG LYS+ 66 - HB VAL 41 15.24 +/- 0.73 0.001% * 0.1413% (0.39 0.02 0.02) = 0.000% QB ALA 61 - HB VAL 41 14.19 +/- 0.46 0.002% * 0.0857% (0.24 0.02 0.02) = 0.000% HG LEU 80 - HB VAL 41 13.37 +/- 1.07 0.003% * 0.0555% (0.15 0.02 0.02) = 0.000% HB3 LEU 115 - QB LYS+ 102 17.52 +/- 0.56 0.001% * 0.2902% (0.80 0.02 0.02) = 0.000% T QG LYS+ 66 - QB LYS+ 102 17.96 +/- 0.95 0.001% * 0.3144% (0.87 0.02 0.02) = 0.000% QB ALA 120 - QB LYS+ 102 14.76 +/- 0.59 0.002% * 0.0904% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - HB VAL 41 16.36 +/- 0.96 0.001% * 0.1304% (0.36 0.02 0.02) = 0.000% QB ALA 61 - QB LYS+ 102 18.26 +/- 0.52 0.000% * 0.1907% (0.53 0.02 0.02) = 0.000% HG LEU 80 - QB LYS+ 102 18.02 +/- 1.12 0.001% * 0.1236% (0.34 0.02 0.02) = 0.000% QB ALA 110 - QB LYS+ 102 18.04 +/- 0.33 0.000% * 0.1119% (0.31 0.02 0.02) = 0.000% QB ALA 120 - HB VAL 41 16.09 +/- 0.63 0.001% * 0.0406% (0.11 0.02 0.02) = 0.000% QB ALA 110 - HB VAL 41 16.80 +/- 0.71 0.001% * 0.0503% (0.14 0.02 0.02) = 0.000% HG12 ILE 19 - QB LYS+ 102 18.48 +/- 0.98 0.000% * 0.0904% (0.25 0.02 0.02) = 0.000% HG LEU 115 - QB LYS+ 102 18.89 +/- 0.84 0.000% * 0.0904% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HB VAL 41 17.93 +/- 1.25 0.001% * 0.0406% (0.11 0.02 0.02) = 0.000% Distance limit 2.64 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 = 0.91, support = 4.71, residual support = 144.7: * O T HG3 LYS+ 102 - QB LYS+ 102 2.35 +/- 0.18 52.882% * 83.8784% (1.00 4.75 158.45) = 89.324% kept T QB LEU 98 - HB VAL 41 2.96 +/- 1.32 44.856% * 11.8150% (0.15 4.36 29.91) = 10.672% kept HG LEU 98 - HB VAL 41 4.73 +/- 1.30 1.476% * 0.0441% (0.12 0.02 29.91) = 0.001% QB LEU 98 - QB LYS+ 102 5.19 +/- 0.43 0.479% * 0.1205% (0.34 0.02 1.14) = 0.001% T HB VAL 42 - HB VAL 41 6.40 +/- 0.21 0.120% * 0.1556% (0.44 0.02 22.26) = 0.000% T HG3 LYS+ 106 - QB LYS+ 102 8.32 +/- 0.51 0.029% * 0.3342% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - HB VAL 41 8.50 +/- 0.85 0.041% * 0.1584% (0.45 0.02 0.02) = 0.000% HG LEU 98 - QB LYS+ 102 7.34 +/- 0.61 0.058% * 0.0982% (0.28 0.02 1.14) = 0.000% T HG3 LYS+ 33 - HB VAL 41 9.15 +/- 1.19 0.034% * 0.1502% (0.43 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB VAL 41 10.55 +/- 1.69 0.007% * 0.1502% (0.43 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB VAL 41 10.93 +/- 1.61 0.006% * 0.1588% (0.45 0.02 0.02) = 0.000% T HB VAL 42 - QB LYS+ 102 12.50 +/- 0.77 0.002% * 0.3463% (0.98 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 102 14.60 +/- 1.11 0.001% * 0.3342% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 102 15.99 +/- 0.72 0.001% * 0.3526% (1.00 0.02 0.02) = 0.000% QB ALA 84 - HB VAL 41 12.57 +/- 0.43 0.002% * 0.0596% (0.17 0.02 0.02) = 0.000% QB ALA 84 - QB LYS+ 102 14.71 +/- 0.40 0.001% * 0.1326% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HB VAL 41 17.16 +/- 1.26 0.000% * 0.1556% (0.44 0.02 0.02) = 0.000% QB ALA 12 - HB VAL 41 17.65 +/- 2.24 0.001% * 0.0963% (0.27 0.02 0.02) = 0.000% QB ALA 124 - QB LYS+ 102 15.48 +/- 1.04 0.001% * 0.0699% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 74 - HB VAL 41 13.06 +/- 0.57 0.002% * 0.0245% (0.07 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 102 22.15 +/- 1.01 0.000% * 0.3463% (0.98 0.02 0.02) = 0.000% HB3 PRO 93 - HB VAL 41 16.53 +/- 0.66 0.000% * 0.0653% (0.18 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 102 19.39 +/- 0.36 0.000% * 0.1453% (0.41 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QB LYS+ 102 22.65 +/- 0.46 0.000% * 0.3502% (0.99 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 102 22.09 +/- 1.44 0.000% * 0.2143% (0.61 0.02 0.02) = 0.000% QB ALA 124 - HB VAL 41 17.00 +/- 1.17 0.000% * 0.0314% (0.09 0.02 0.02) = 0.000% T HB2 LYS+ 112 - HB VAL 41 22.84 +/- 0.81 0.000% * 0.1574% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 102 19.63 +/- 0.57 0.000% * 0.0545% (0.15 0.02 0.02) = 0.000% Distance limit 2.78 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 = 158.4: * O T QD LYS+ 102 - QB LYS+ 102 2.38 +/- 0.35 98.927% * 95.9829% (1.00 4.75 158.45) = 99.999% kept QD LYS+ 99 - QB LYS+ 102 6.29 +/- 0.92 0.479% * 0.0900% (0.22 0.02 1.18) = 0.000% T QD LYS+ 38 - QB LYS+ 102 9.33 +/- 1.51 0.062% * 0.3238% (0.80 0.02 0.02) = 0.000% QD LYS+ 106 - QB LYS+ 102 7.83 +/- 0.72 0.133% * 0.1008% (0.25 0.02 0.02) = 0.000% HB2 LEU 73 - HB VAL 41 7.63 +/- 0.53 0.126% * 0.0747% (0.18 0.02 0.02) = 0.000% QD LYS+ 99 - HB VAL 41 7.19 +/- 0.61 0.179% * 0.0404% (0.10 0.02 0.02) = 0.000% T QD LYS+ 102 - HB VAL 41 10.28 +/- 1.08 0.027% * 0.1817% (0.45 0.02 0.02) = 0.000% T QD LYS+ 38 - HB VAL 41 10.82 +/- 0.41 0.015% * 0.1455% (0.36 0.02 0.02) = 0.000% HB2 LYS+ 121 - QB LYS+ 102 12.67 +/- 0.87 0.006% * 0.2127% (0.53 0.02 0.02) = 0.000% QD LYS+ 106 - HB VAL 41 10.40 +/- 1.86 0.029% * 0.0453% (0.11 0.02 0.02) = 0.000% HB VAL 83 - HB VAL 41 13.08 +/- 0.49 0.004% * 0.1175% (0.29 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB VAL 41 13.90 +/- 1.29 0.004% * 0.0956% (0.24 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 102 14.95 +/- 0.75 0.002% * 0.1662% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - QB LYS+ 102 17.77 +/- 0.92 0.001% * 0.3732% (0.92 0.02 0.02) = 0.000% HB VAL 83 - QB LYS+ 102 16.51 +/- 0.58 0.001% * 0.2616% (0.65 0.02 0.02) = 0.000% T QD LYS+ 65 - HB VAL 41 16.35 +/- 1.11 0.001% * 0.1029% (0.25 0.02 0.02) = 0.000% T HB2 LEU 123 - HB VAL 41 18.66 +/- 0.91 0.001% * 0.1677% (0.41 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 102 20.96 +/- 0.96 0.000% * 0.2777% (0.69 0.02 0.02) = 0.000% T HG3 PRO 93 - QB LYS+ 102 21.78 +/- 0.37 0.000% * 0.3825% (0.95 0.02 0.02) = 0.000% T HG3 PRO 93 - HB VAL 41 19.16 +/- 0.60 0.000% * 0.1719% (0.43 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 102 20.63 +/- 0.55 0.000% * 0.2289% (0.57 0.02 0.02) = 0.000% T QD LYS+ 65 - QB LYS+ 102 20.75 +/- 0.76 0.000% * 0.2289% (0.57 0.02 0.02) = 0.000% HB3 MET 92 - HB VAL 41 19.44 +/- 0.77 0.000% * 0.1029% (0.25 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB VAL 41 22.40 +/- 1.51 0.000% * 0.1248% (0.31 0.02 0.02) = 0.000% Distance limit 2.65 A violated in 0 structures by 0.01 A, kept. Peak 1225 (3.02, 1.81, 34.65 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 158.4: * T QE LYS+ 102 - QB LYS+ 102 2.50 +/- 0.44 99.190% * 98.8413% (1.00 4.75 158.45) = 99.998% kept T QE LYS+ 99 - QB LYS+ 102 7.62 +/- 1.02 0.335% * 0.2860% (0.69 0.02 1.18) = 0.001% T QE LYS+ 99 - HB VAL 41 6.79 +/- 0.33 0.389% * 0.1285% (0.31 0.02 0.02) = 0.001% T QE LYS+ 38 - QB LYS+ 102 10.28 +/- 1.13 0.040% * 0.3844% (0.92 0.02 0.02) = 0.000% T QE LYS+ 102 - HB VAL 41 10.79 +/- 1.27 0.032% * 0.1871% (0.45 0.02 0.02) = 0.000% T QE LYS+ 38 - HB VAL 41 11.75 +/- 0.42 0.014% * 0.1727% (0.41 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 = 158.5: * O T HA LYS+ 102 - HG2 LYS+ 102 3.18 +/- 0.42 99.996% * 99.0987% (1.00 5.75 158.45) = 100.000% kept HA CYS 21 - HG2 LYS+ 102 22.30 +/- 0.74 0.001% * 0.2879% (0.84 0.02 0.02) = 0.000% HA1 GLY 109 - HG2 LYS+ 102 21.95 +/- 1.59 0.001% * 0.1678% (0.49 0.02 0.02) = 0.000% HA ALA 20 - HG2 LYS+ 102 23.07 +/- 0.78 0.001% * 0.0682% (0.20 0.02 0.02) = 0.000% HA CYS 50 - HG2 LYS+ 102 28.82 +/- 0.95 0.000% * 0.1545% (0.45 0.02 0.02) = 0.000% HA TRP 49 - HG2 LYS+ 102 33.23 +/- 0.99 0.000% * 0.2230% (0.65 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 1227 (1.81, 1.45, 25.01 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 5.31, residual support = 158.5: * O T QB LYS+ 102 - HG2 LYS+ 102 2.35 +/- 0.13 99.792% * 98.0882% (1.00 5.31 158.45) = 100.000% kept HG12 ILE 103 - HG2 LYS+ 102 7.27 +/- 0.80 0.187% * 0.1259% (0.34 0.02 22.54) = 0.000% T HB VAL 41 - HG2 LYS+ 102 10.34 +/- 1.26 0.019% * 0.1797% (0.49 0.02 0.02) = 0.000% HB2 LEU 71 - HG2 LYS+ 102 14.52 +/- 1.21 0.002% * 0.3563% (0.97 0.02 0.02) = 0.000% T QB LYS+ 66 - HG2 LYS+ 102 19.66 +/- 1.15 0.000% * 0.2536% (0.69 0.02 0.02) = 0.000% QB LYS+ 65 - HG2 LYS+ 102 22.47 +/- 0.97 0.000% * 0.3619% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - HG2 LYS+ 102 24.49 +/- 1.26 0.000% * 0.3408% (0.92 0.02 0.02) = 0.000% HB3 GLN 17 - HG2 LYS+ 102 25.24 +/- 1.23 0.000% * 0.1797% (0.49 0.02 0.02) = 0.000% HG LEU 123 - HG2 LYS+ 102 22.16 +/- 1.62 0.000% * 0.0570% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HG2 LYS+ 102 28.67 +/- 1.31 0.000% * 0.0570% (0.15 0.02 0.02) = 0.000% Distance limit 2.92 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 = 158.5: * O T HG3 LYS+ 102 - HG2 LYS+ 102 1.75 +/- 0.00 99.940% * 96.4204% (1.00 4.42 158.45) = 100.000% kept QB LEU 98 - HG2 LYS+ 102 6.37 +/- 0.42 0.047% * 0.1488% (0.34 0.02 1.14) = 0.000% T HG3 LYS+ 106 - HG2 LYS+ 102 10.60 +/- 1.65 0.005% * 0.4127% (0.95 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 102 8.93 +/- 0.78 0.007% * 0.1213% (0.28 0.02 1.14) = 0.000% HB VAL 42 - HG2 LYS+ 102 14.90 +/- 0.95 0.000% * 0.4276% (0.98 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HG2 LYS+ 102 16.20 +/- 1.40 0.000% * 0.4127% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 102 18.29 +/- 0.74 0.000% * 0.4353% (1.00 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 102 16.86 +/- 0.60 0.000% * 0.1637% (0.38 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 102 18.36 +/- 1.47 0.000% * 0.0863% (0.20 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HG2 LYS+ 102 25.76 +/- 1.32 0.000% * 0.4276% (0.98 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 102 22.81 +/- 1.18 0.000% * 0.1793% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 112 - HG2 LYS+ 102 26.78 +/- 1.71 0.000% * 0.4324% (0.99 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 102 24.82 +/- 1.70 0.000% * 0.2646% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 74 - HG2 LYS+ 102 22.55 +/- 0.74 0.000% * 0.0673% (0.15 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 = 158.5: * O T QD LYS+ 102 - HG2 LYS+ 102 2.19 +/- 0.01 99.883% * 97.1239% (1.00 4.42 158.45) = 100.000% kept QD LYS+ 38 - HG2 LYS+ 102 10.20 +/- 1.88 0.020% * 0.3519% (0.80 0.02 0.02) = 0.000% QD LYS+ 99 - HG2 LYS+ 102 7.89 +/- 0.98 0.069% * 0.0978% (0.22 0.02 1.18) = 0.000% QD LYS+ 106 - HG2 LYS+ 102 9.83 +/- 1.39 0.026% * 0.1096% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 102 15.62 +/- 1.64 0.001% * 0.2312% (0.53 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 102 17.20 +/- 0.66 0.000% * 0.1807% (0.41 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 102 18.61 +/- 0.72 0.000% * 0.2843% (0.65 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 102 21.28 +/- 1.51 0.000% * 0.4056% (0.92 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 102 25.47 +/- 1.18 0.000% * 0.4157% (0.95 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 102 24.87 +/- 2.04 0.000% * 0.3018% (0.69 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 102 24.17 +/- 1.38 0.000% * 0.2488% (0.57 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 102 24.08 +/- 1.14 0.000% * 0.2488% (0.57 0.02 0.02) = 0.000% Distance limit 2.58 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 = 158.4: * O T QE LYS+ 102 - HG2 LYS+ 102 3.24 +/- 0.10 99.694% * 99.2768% (1.00 4.42 158.45) = 99.999% kept T QE LYS+ 99 - HG2 LYS+ 102 9.25 +/- 0.96 0.217% * 0.3085% (0.69 0.02 1.18) = 0.001% T QE LYS+ 38 - HG2 LYS+ 102 11.20 +/- 1.60 0.089% * 0.4146% (0.92 0.02 0.02) = 0.000% Distance limit 4.76 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 = 158.5: * O T HA LYS+ 102 - HG3 LYS+ 102 3.22 +/- 0.67 99.384% * 96.9250% (1.00 5.05 158.45) = 100.000% kept T HA LYS+ 102 - HG3 LYS+ 106 8.71 +/- 0.28 0.403% * 0.0699% (0.18 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 33 12.76 +/- 1.20 0.048% * 0.1593% (0.41 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 106 12.01 +/- 0.77 0.066% * 0.0340% (0.09 0.02 0.02) = 0.000% T HA LYS+ 102 - HG3 LYS+ 33 15.77 +/- 0.59 0.011% * 0.1907% (0.50 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 65 13.68 +/- 1.52 0.033% * 0.0618% (0.16 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 65 17.44 +/- 1.42 0.007% * 0.2609% (0.68 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 33 14.34 +/- 0.83 0.022% * 0.0377% (0.10 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 65 18.32 +/- 1.50 0.005% * 0.1400% (0.36 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 65 20.19 +/- 1.19 0.003% * 0.1520% (0.40 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 102 22.83 +/- 1.18 0.001% * 0.3206% (0.84 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 102 21.98 +/- 1.44 0.002% * 0.1868% (0.49 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 65 22.42 +/- 1.61 0.002% * 0.2021% (0.53 0.02 0.02) = 0.000% T HA LYS+ 102 - HG3 LYS+ 65 24.77 +/- 0.76 0.001% * 0.3123% (0.81 0.02 0.02) = 0.000% HA CYS 21 - HG3 LYS+ 106 19.86 +/- 1.26 0.003% * 0.0584% (0.15 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 106 20.28 +/- 0.95 0.003% * 0.0314% (0.08 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 102 23.58 +/- 1.01 0.001% * 0.0760% (0.20 0.02 0.02) = 0.000% HA1 GLY 109 - HG3 LYS+ 33 25.42 +/- 1.06 0.001% * 0.0928% (0.24 0.02 0.02) = 0.000% HA ALA 20 - HG3 LYS+ 106 19.12 +/- 1.15 0.004% * 0.0138% (0.04 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 102 29.06 +/- 0.90 0.000% * 0.1721% (0.45 0.02 0.02) = 0.000% HA CYS 50 - HG3 LYS+ 33 26.44 +/- 0.63 0.001% * 0.0855% (0.22 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 106 24.99 +/- 0.90 0.001% * 0.0452% (0.12 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 33 29.91 +/- 0.84 0.000% * 0.1233% (0.32 0.02 0.02) = 0.000% HA TRP 49 - HG3 LYS+ 102 33.46 +/- 0.93 0.000% * 0.2483% (0.65 0.02 0.02) = 0.000% Distance limit 3.77 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 = 0.902, support = 5.16, residual support = 158.6: * O T QB LYS+ 102 - HG3 LYS+ 102 2.35 +/- 0.18 49.307% * 50.0685% (1.00 4.75 158.45) = 51.445% kept O QB LYS+ 65 - HG3 LYS+ 65 2.35 +/- 0.17 49.508% * 47.0623% (0.80 5.59 158.70) = 48.553% kept HB3 GLN 17 - HG3 LYS+ 65 6.75 +/- 1.77 0.345% * 0.0835% (0.40 0.02 0.02) = 0.001% QB LYS+ 66 - HG3 LYS+ 65 6.51 +/- 0.63 0.155% * 0.1179% (0.56 0.02 26.54) = 0.000% HB2 LEU 71 - HG3 LYS+ 33 6.52 +/- 1.00 0.144% * 0.1011% (0.48 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 102 7.38 +/- 0.74 0.075% * 0.0719% (0.34 0.02 22.54) = 0.000% HG12 ILE 103 - HG3 LYS+ 106 5.40 +/- 0.45 0.393% * 0.0131% (0.06 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 33 9.15 +/- 1.19 0.022% * 0.0510% (0.24 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 106 8.32 +/- 0.51 0.025% * 0.0384% (0.18 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 102 10.93 +/- 1.61 0.007% * 0.1027% (0.49 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 65 14.11 +/- 1.08 0.001% * 0.1656% (0.79 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 106 10.55 +/- 1.69 0.009% * 0.0187% (0.09 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 102 15.21 +/- 1.43 0.001% * 0.2035% (0.97 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 33 14.60 +/- 1.11 0.001% * 0.1048% (0.50 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 65 17.34 +/- 1.37 0.000% * 0.1584% (0.75 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 65 13.70 +/- 1.30 0.002% * 0.0265% (0.13 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 33 14.84 +/- 1.14 0.001% * 0.0510% (0.24 0.02 0.02) = 0.000% T HB VAL 41 - HG3 LYS+ 65 17.16 +/- 1.26 0.000% * 0.0835% (0.40 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 33 17.35 +/- 0.95 0.000% * 0.1027% (0.49 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 LYS+ 106 14.92 +/- 0.94 0.001% * 0.0371% (0.18 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 106 14.92 +/- 0.77 0.001% * 0.0355% (0.17 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 33 17.20 +/- 1.27 0.000% * 0.0720% (0.34 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 102 20.04 +/- 0.94 0.000% * 0.1449% (0.69 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 33 15.98 +/- 0.50 0.000% * 0.0357% (0.17 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 LYS+ 106 15.93 +/- 0.49 0.000% * 0.0264% (0.13 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 LYS+ 65 22.15 +/- 1.01 0.000% * 0.1716% (0.81 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 102 22.92 +/- 0.84 0.000% * 0.2067% (0.98 0.02 0.02) = 0.000% QB LYS+ 65 - HG3 LYS+ 106 18.31 +/- 0.53 0.000% * 0.0377% (0.18 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 102 24.64 +/- 1.02 0.000% * 0.1947% (0.92 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 LYS+ 65 22.35 +/- 0.95 0.000% * 0.0585% (0.28 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 102 25.85 +/- 1.22 0.000% * 0.1027% (0.49 0.02 0.02) = 0.000% HG2 PRO 93 - HG3 LYS+ 33 25.42 +/- 0.59 0.000% * 0.0967% (0.46 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 65 20.73 +/- 1.22 0.000% * 0.0265% (0.13 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 102 22.40 +/- 1.39 0.000% * 0.0325% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 106 17.17 +/- 0.53 0.000% * 0.0059% (0.03 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 106 22.37 +/- 0.82 0.000% * 0.0187% (0.09 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 106 18.89 +/- 0.70 0.000% * 0.0059% (0.03 0.02 0.02) = 0.000% HG LEU 123 - HG3 LYS+ 33 24.09 +/- 1.58 0.000% * 0.0162% (0.08 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 102 28.77 +/- 1.11 0.000% * 0.0325% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 LYS+ 33 29.55 +/- 0.51 0.000% * 0.0162% (0.08 0.02 0.02) = 0.000% Distance limit 2.64 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 = 158.4: * O T HG2 LYS+ 102 - HG3 LYS+ 102 1.75 +/- 0.00 98.695% * 92.3493% (1.00 4.42 158.45) = 99.997% kept QB ALA 61 - HG3 LYS+ 65 4.38 +/- 1.14 1.113% * 0.1789% (0.43 0.02 0.02) = 0.002% QG LYS+ 66 - HG3 LYS+ 65 5.70 +/- 0.82 0.147% * 0.2949% (0.71 0.02 26.54) = 0.000% HG LEU 67 - HG3 LYS+ 65 9.38 +/- 1.48 0.009% * 0.2336% (0.56 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 33 8.88 +/- 0.51 0.006% * 0.2034% (0.49 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 65 9.34 +/- 0.67 0.005% * 0.2336% (0.56 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 102 11.85 +/- 1.03 0.001% * 0.3346% (0.80 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 106 10.60 +/- 1.65 0.005% * 0.0761% (0.18 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 33 9.14 +/- 0.82 0.006% * 0.0518% (0.12 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 33 12.04 +/- 1.02 0.001% * 0.1662% (0.40 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 65 14.03 +/- 1.17 0.000% * 0.3333% (0.80 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 106 10.47 +/- 0.49 0.002% * 0.0610% (0.15 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 65 12.32 +/- 1.53 0.001% * 0.0848% (0.20 0.02 0.02) = 0.000% HG LEU 40 - HG3 LYS+ 65 14.84 +/- 1.29 0.000% * 0.2723% (0.65 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 33 13.58 +/- 1.65 0.001% * 0.1426% (0.34 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 65 14.83 +/- 0.80 0.000% * 0.2723% (0.65 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 106 11.69 +/- 0.74 0.001% * 0.0610% (0.15 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 102 16.49 +/- 1.27 0.000% * 0.4095% (0.98 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 33 15.25 +/- 2.22 0.000% * 0.1426% (0.34 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 33 16.20 +/- 1.40 0.000% * 0.2076% (0.50 0.02 0.02) = 0.000% HG LEU 73 - HG3 LYS+ 106 14.02 +/- 1.20 0.000% * 0.0746% (0.18 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 65 14.20 +/- 0.60 0.000% * 0.0848% (0.20 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 65 15.06 +/- 1.11 0.000% * 0.1049% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 65 14.62 +/- 1.14 0.000% * 0.0848% (0.20 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 102 18.30 +/- 1.35 0.000% * 0.2870% (0.69 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 102 19.06 +/- 2.02 0.000% * 0.2870% (0.69 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 33 18.38 +/- 1.45 0.000% * 0.1800% (0.43 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 106 12.96 +/- 0.37 0.001% * 0.0235% (0.06 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 33 16.19 +/- 1.48 0.000% * 0.0708% (0.17 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 106 12.69 +/- 0.48 0.001% * 0.0190% (0.05 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 33 17.13 +/- 0.53 0.000% * 0.1092% (0.26 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 102 21.11 +/- 1.28 0.000% * 0.3346% (0.80 0.02 0.02) = 0.000% HG LEU 67 - HG3 LYS+ 106 15.98 +/- 1.95 0.000% * 0.0523% (0.13 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 102 21.50 +/- 1.14 0.000% * 0.3624% (0.87 0.02 0.02) = 0.000% HB3 LEU 67 - HG3 LYS+ 106 15.74 +/- 1.05 0.000% * 0.0523% (0.13 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 102 17.83 +/- 1.22 0.000% * 0.1042% (0.25 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 106 13.53 +/- 0.65 0.000% * 0.0190% (0.05 0.02 0.02) = 0.000% QG LYS+ 66 - HG3 LYS+ 106 16.98 +/- 0.79 0.000% * 0.0660% (0.16 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 106 15.93 +/- 0.56 0.000% * 0.0401% (0.10 0.02 0.02) = 0.000% QB ALA 61 - HG3 LYS+ 102 21.67 +/- 0.82 0.000% * 0.2198% (0.53 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 102 20.73 +/- 1.69 0.000% * 0.1425% (0.34 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 106 16.99 +/- 2.07 0.000% * 0.0260% (0.06 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 102 21.30 +/- 1.09 0.000% * 0.1290% (0.31 0.02 0.02) = 0.000% HG LEU 80 - HG3 LYS+ 65 21.68 +/- 1.74 0.000% * 0.1160% (0.28 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HG3 LYS+ 65 25.76 +/- 1.32 0.000% * 0.3400% (0.81 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 102 21.69 +/- 1.29 0.000% * 0.1042% (0.25 0.02 0.02) = 0.000% HB3 LEU 115 - HG3 LYS+ 33 23.86 +/- 1.06 0.000% * 0.1662% (0.40 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 102 22.66 +/- 1.54 0.000% * 0.1042% (0.25 0.02 0.02) = 0.000% QB ALA 120 - HG3 LYS+ 33 21.73 +/- 1.13 0.000% * 0.0518% (0.12 0.02 0.02) = 0.000% QB ALA 110 - HG3 LYS+ 33 22.66 +/- 0.57 0.000% * 0.0641% (0.15 0.02 0.02) = 0.000% HG12 ILE 19 - HG3 LYS+ 106 19.74 +/- 1.11 0.000% * 0.0190% (0.05 0.02 0.02) = 0.000% HG LEU 115 - HG3 LYS+ 33 25.15 +/- 1.20 0.000% * 0.0518% (0.12 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 = 0.742, support = 4.14, residual support = 157.0: * O T QD LYS+ 102 - HG3 LYS+ 102 2.48 +/- 0.07 23.503% * 61.2887% (1.00 4.00 158.45) = 56.352% kept O T QD LYS+ 65 - HG3 LYS+ 65 2.37 +/- 0.17 32.247% * 30.1875% (0.46 4.28 158.70) = 38.083% kept O QD LYS+ 106 - HG3 LYS+ 106 2.24 +/- 0.11 44.154% * 3.2217% (0.05 4.63 130.04) = 5.565% kept QD LYS+ 38 - HG3 LYS+ 102 10.78 +/- 2.09 0.007% * 0.2454% (0.80 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 102 8.36 +/- 0.96 0.022% * 0.0682% (0.22 0.02 1.18) = 0.000% T QD LYS+ 102 - HG3 LYS+ 106 8.97 +/- 1.32 0.025% * 0.0558% (0.18 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 33 10.04 +/- 1.30 0.008% * 0.1219% (0.40 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 102 9.69 +/- 1.24 0.010% * 0.0764% (0.25 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 33 10.86 +/- 0.61 0.004% * 0.0626% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 106 10.10 +/- 0.57 0.006% * 0.0294% (0.10 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 65 15.44 +/- 1.19 0.000% * 0.2302% (0.75 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 33 11.62 +/- 1.14 0.003% * 0.0339% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 102 15.77 +/- 1.40 0.000% * 0.1612% (0.53 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 65 14.53 +/- 1.21 0.001% * 0.1025% (0.33 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 65 17.24 +/- 1.41 0.000% * 0.2359% (0.77 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 33 15.95 +/- 0.86 0.000% * 0.1522% (0.50 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 106 10.68 +/- 0.31 0.004% * 0.0124% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 65 16.53 +/- 0.77 0.000% * 0.1312% (0.43 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 33 16.78 +/- 1.39 0.000% * 0.0985% (0.32 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 102 18.87 +/- 1.25 0.000% * 0.1982% (0.65 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 106 14.54 +/- 1.14 0.001% * 0.0384% (0.13 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 102 17.71 +/- 1.12 0.000% * 0.1260% (0.41 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 106 14.47 +/- 0.90 0.001% * 0.0316% (0.10 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 33 17.53 +/- 1.31 0.000% * 0.0862% (0.28 0.02 0.02) = 0.000% T HB2 LEU 73 - HG3 LYS+ 106 14.15 +/- 1.24 0.001% * 0.0230% (0.07 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 102 21.47 +/- 1.38 0.000% * 0.2829% (0.92 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 106 16.17 +/- 0.82 0.000% * 0.0528% (0.17 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 106 15.55 +/- 1.19 0.000% * 0.0361% (0.12 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 LYS+ 65 16.86 +/- 0.79 0.000% * 0.0555% (0.18 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 106 16.74 +/- 0.62 0.000% * 0.0515% (0.17 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 65 21.50 +/- 1.17 0.000% * 0.1997% (0.65 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 106 17.04 +/- 0.92 0.000% * 0.0447% (0.15 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 65 20.97 +/- 1.41 0.000% * 0.1412% (0.46 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 65 24.05 +/- 0.98 0.000% * 0.2494% (0.81 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 65 22.77 +/- 1.01 0.000% * 0.1713% (0.56 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 33 18.28 +/- 1.25 0.000% * 0.0380% (0.12 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 102 25.64 +/- 0.97 0.000% * 0.2899% (0.95 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 102 24.77 +/- 1.70 0.000% * 0.2105% (0.69 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 65 23.54 +/- 1.26 0.000% * 0.1613% (0.53 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 33 21.26 +/- 1.68 0.000% * 0.0801% (0.26 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 102 24.23 +/- 1.24 0.000% * 0.1735% (0.57 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 LYS+ 65 20.43 +/- 0.55 0.000% * 0.0622% (0.20 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 102 24.54 +/- 1.03 0.000% * 0.1735% (0.57 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 33 24.39 +/- 1.75 0.000% * 0.1405% (0.46 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 33 25.46 +/- 0.63 0.000% * 0.1440% (0.47 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 106 20.20 +/- 0.64 0.000% * 0.0316% (0.10 0.02 0.02) = 0.000% HB3 MET 92 - HG3 LYS+ 33 26.58 +/- 0.57 0.000% * 0.0862% (0.28 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 LYS+ 33 30.63 +/- 1.23 0.000% * 0.1046% (0.34 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 = 158.5: * O T QE LYS+ 102 - HG3 LYS+ 102 2.21 +/- 0.07 99.907% * 97.3207% (1.00 4.00 158.45) = 100.000% kept T QE LYS+ 99 - HG3 LYS+ 102 9.81 +/- 0.97 0.015% * 0.3343% (0.69 0.02 1.18) = 0.000% T QE LYS+ 38 - HG3 LYS+ 33 10.19 +/- 1.33 0.015% * 0.2231% (0.46 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 106 8.86 +/- 0.90 0.034% * 0.0887% (0.18 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 102 11.75 +/- 1.73 0.007% * 0.4492% (0.92 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 33 10.18 +/- 1.51 0.015% * 0.1660% (0.34 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 106 11.76 +/- 0.63 0.005% * 0.0609% (0.13 0.02 0.02) = 0.000% T QE LYS+ 99 - HG3 LYS+ 65 15.70 +/- 0.87 0.001% * 0.2720% (0.56 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 33 16.55 +/- 0.94 0.001% * 0.2417% (0.50 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 65 22.30 +/- 1.31 0.000% * 0.3655% (0.75 0.02 0.02) = 0.000% T QE LYS+ 38 - HG3 LYS+ 106 18.18 +/- 0.67 0.000% * 0.0818% (0.17 0.02 0.02) = 0.000% T QE LYS+ 102 - HG3 LYS+ 65 24.40 +/- 0.90 0.000% * 0.3960% (0.81 0.02 0.02) = 0.000% Distance limit 3.51 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 = 158.5: * T HA LYS+ 102 - QD LYS+ 102 2.65 +/- 0.69 99.388% * 98.2592% (1.00 5.05 158.45) = 100.000% kept HA1 GLY 109 - HD2 LYS+ 111 7.60 +/- 1.07 0.567% * 0.0495% (0.13 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 65 12.74 +/- 1.34 0.022% * 0.0195% (0.05 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 65 16.10 +/- 1.37 0.005% * 0.0821% (0.21 0.02 0.02) = 0.000% HA CYS 21 - QD LYS+ 102 20.62 +/- 0.73 0.001% * 0.3250% (0.84 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 102 19.17 +/- 1.43 0.001% * 0.1894% (0.49 0.02 0.02) = 0.000% HA CYS 50 - HD2 LYS+ 111 15.64 +/- 1.05 0.006% * 0.0456% (0.12 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 65 17.13 +/- 0.83 0.003% * 0.0441% (0.11 0.02 0.02) = 0.000% HA TRP 49 - HD2 LYS+ 111 19.87 +/- 1.13 0.001% * 0.0658% (0.17 0.02 0.02) = 0.000% HA1 GLY 109 - QD LYS+ 65 19.19 +/- 0.73 0.002% * 0.0479% (0.12 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 65 20.59 +/- 0.90 0.001% * 0.0636% (0.16 0.02 0.02) = 0.000% HA ALA 20 - QD LYS+ 102 21.32 +/- 0.76 0.001% * 0.0770% (0.20 0.02 0.02) = 0.000% T HA LYS+ 102 - QD LYS+ 65 23.23 +/- 0.73 0.001% * 0.0983% (0.25 0.02 0.02) = 0.000% T HA LYS+ 102 - HD2 LYS+ 111 23.07 +/- 1.02 0.000% * 0.1017% (0.26 0.02 0.02) = 0.000% HA CYS 50 - QD LYS+ 102 25.74 +/- 1.07 0.000% * 0.1744% (0.45 0.02 0.02) = 0.000% HA TRP 49 - QD LYS+ 102 29.62 +/- 1.19 0.000% * 0.2517% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HD2 LYS+ 111 26.16 +/- 1.24 0.000% * 0.0850% (0.22 0.02 0.02) = 0.000% HA ALA 20 - HD2 LYS+ 111 23.60 +/- 1.14 0.000% * 0.0201% (0.05 0.02 0.02) = 0.000% Distance limit 4.32 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 = 0.785, support = 4.84, residual support = 158.5: * O T QB LYS+ 102 - QD LYS+ 102 2.38 +/- 0.35 39.217% * 76.9927% (1.00 4.75 158.45) = 71.394% kept O T QB LYS+ 65 - QD LYS+ 65 2.17 +/- 0.13 59.365% * 20.3778% (0.25 5.07 158.70) = 28.604% kept HB3 GLN 17 - QD LYS+ 65 5.76 +/- 1.77 0.981% * 0.0399% (0.12 0.02 0.02) = 0.001% HG12 ILE 103 - QD LYS+ 102 6.09 +/- 0.96 0.302% * 0.1106% (0.34 0.02 22.54) = 0.001% QB LYS+ 66 - QD LYS+ 65 6.48 +/- 0.40 0.098% * 0.0563% (0.17 0.02 26.54) = 0.000% T HG2 PRO 93 - HD2 LYS+ 111 9.29 +/- 0.83 0.017% * 0.0783% (0.24 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 102 10.28 +/- 1.08 0.007% * 0.1579% (0.49 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 102 14.32 +/- 0.70 0.001% * 0.3130% (0.97 0.02 0.02) = 0.000% HB2 LEU 71 - QD LYS+ 65 13.36 +/- 1.06 0.001% * 0.0791% (0.24 0.02 0.02) = 0.000% HB3 PRO 52 - HD2 LYS+ 111 10.37 +/- 1.05 0.007% * 0.0131% (0.04 0.02 0.02) = 0.000% QB LYS+ 66 - QD LYS+ 102 18.48 +/- 0.82 0.000% * 0.2228% (0.69 0.02 0.02) = 0.000% T QB LYS+ 65 - QD LYS+ 102 21.00 +/- 0.65 0.000% * 0.3179% (0.98 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 65 16.55 +/- 0.87 0.000% * 0.0757% (0.23 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 65 13.05 +/- 1.19 0.002% * 0.0126% (0.04 0.02 0.02) = 0.000% T HG2 PRO 93 - QD LYS+ 102 21.73 +/- 1.19 0.000% * 0.2994% (0.92 0.02 0.02) = 0.000% T HB VAL 41 - QD LYS+ 65 16.35 +/- 1.11 0.000% * 0.0399% (0.12 0.02 0.02) = 0.000% QB LYS+ 66 - HD2 LYS+ 111 18.53 +/- 0.90 0.000% * 0.0582% (0.18 0.02 0.02) = 0.000% T QB LYS+ 65 - HD2 LYS+ 111 19.70 +/- 0.66 0.000% * 0.0831% (0.26 0.02 0.02) = 0.000% T QB LYS+ 102 - HD2 LYS+ 111 20.96 +/- 0.96 0.000% * 0.0848% (0.26 0.02 0.02) = 0.000% T QB LYS+ 102 - QD LYS+ 65 20.75 +/- 0.76 0.000% * 0.0820% (0.25 0.02 0.02) = 0.000% HB3 GLN 17 - QD LYS+ 102 23.75 +/- 0.90 0.000% * 0.1579% (0.49 0.02 0.02) = 0.000% T HG LEU 123 - QD LYS+ 102 20.50 +/- 1.12 0.000% * 0.0500% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - HD2 LYS+ 111 19.25 +/- 1.22 0.000% * 0.0289% (0.09 0.02 0.02) = 0.000% T HB VAL 41 - HD2 LYS+ 111 22.40 +/- 1.51 0.000% * 0.0413% (0.13 0.02 0.02) = 0.000% HB2 LEU 71 - HD2 LYS+ 111 24.95 +/- 1.00 0.000% * 0.0818% (0.25 0.02 0.02) = 0.000% T HG LEU 123 - HD2 LYS+ 111 18.50 +/- 1.22 0.000% * 0.0131% (0.04 0.02 0.02) = 0.000% HG12 ILE 103 - QD LYS+ 65 21.14 +/- 1.04 0.000% * 0.0280% (0.09 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 65 19.43 +/- 0.83 0.000% * 0.0126% (0.04 0.02 0.02) = 0.000% HB3 PRO 52 - QD LYS+ 102 25.32 +/- 1.26 0.000% * 0.0500% (0.15 0.02 0.02) = 0.000% HB3 GLN 17 - HD2 LYS+ 111 26.54 +/- 1.30 0.000% * 0.0413% (0.13 0.02 0.02) = 0.000% Distance limit 2.94 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 = 158.4: * O T HG2 LYS+ 102 - QD LYS+ 102 2.19 +/- 0.01 96.726% * 95.3701% (1.00 4.42 158.45) = 99.998% kept QB ALA 61 - QD LYS+ 65 4.64 +/- 0.66 2.330% * 0.0574% (0.13 0.02 0.02) = 0.001% QG LYS+ 66 - QD LYS+ 65 5.57 +/- 0.71 0.482% * 0.0946% (0.22 0.02 26.54) = 0.000% QB ALA 110 - HD2 LYS+ 111 6.18 +/- 0.67 0.320% * 0.0348% (0.08 0.02 9.10) = 0.000% HB3 LEU 115 - HD2 LYS+ 111 8.48 +/- 0.71 0.035% * 0.0903% (0.21 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 102 11.36 +/- 0.69 0.006% * 0.3455% (0.80 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 65 9.22 +/- 1.13 0.024% * 0.0749% (0.17 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 65 9.17 +/- 0.77 0.023% * 0.0749% (0.17 0.02 0.02) = 0.000% HG LEU 115 - HD2 LYS+ 111 8.95 +/- 1.14 0.029% * 0.0281% (0.07 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 102 15.18 +/- 0.58 0.001% * 0.4229% (0.98 0.02 0.02) = 0.000% HG LEU 73 - QD LYS+ 65 13.40 +/- 1.12 0.002% * 0.1069% (0.25 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 65 11.35 +/- 1.64 0.008% * 0.0272% (0.06 0.02 0.02) = 0.000% HB3 LEU 67 - QD LYS+ 102 17.12 +/- 1.19 0.000% * 0.2964% (0.69 0.02 0.02) = 0.000% HG LEU 67 - QD LYS+ 102 17.76 +/- 1.84 0.000% * 0.2964% (0.69 0.02 0.02) = 0.000% HG LEU 40 - QD LYS+ 65 14.31 +/- 1.01 0.001% * 0.0873% (0.20 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 65 14.43 +/- 0.90 0.001% * 0.0873% (0.20 0.02 0.02) = 0.000% HB3 LEU 115 - QD LYS+ 102 18.79 +/- 1.27 0.000% * 0.3455% (0.80 0.02 0.02) = 0.000% QB ALA 120 - HD2 LYS+ 111 12.88 +/- 0.72 0.003% * 0.0281% (0.07 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 102 16.16 +/- 0.98 0.001% * 0.1076% (0.25 0.02 0.02) = 0.000% QG LYS+ 66 - QD LYS+ 102 19.75 +/- 0.91 0.000% * 0.3743% (0.87 0.02 0.02) = 0.000% QB ALA 120 - QD LYS+ 65 13.44 +/- 0.71 0.002% * 0.0272% (0.06 0.02 0.02) = 0.000% QB ALA 61 - HD2 LYS+ 111 15.44 +/- 0.59 0.001% * 0.0593% (0.14 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 102 18.35 +/- 1.29 0.000% * 0.1472% (0.34 0.02 0.02) = 0.000% QB ALA 61 - QD LYS+ 102 19.64 +/- 0.71 0.000% * 0.2270% (0.53 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 65 14.32 +/- 0.80 0.001% * 0.0337% (0.08 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 65 14.15 +/- 1.00 0.001% * 0.0272% (0.06 0.02 0.02) = 0.000% QB ALA 110 - QD LYS+ 102 18.78 +/- 1.09 0.000% * 0.1332% (0.31 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 LYS+ 111 18.43 +/- 0.83 0.000% * 0.0978% (0.23 0.02 0.02) = 0.000% HG12 ILE 19 - QD LYS+ 102 19.97 +/- 0.72 0.000% * 0.1076% (0.25 0.02 0.02) = 0.000% HG LEU 115 - QD LYS+ 102 20.23 +/- 1.25 0.000% * 0.1076% (0.25 0.02 0.02) = 0.000% HG LEU 40 - HD2 LYS+ 111 21.04 +/- 0.97 0.000% * 0.0903% (0.21 0.02 0.02) = 0.000% HG LEU 73 - HD2 LYS+ 111 22.73 +/- 1.17 0.000% * 0.1106% (0.26 0.02 0.02) = 0.000% HG LEU 67 - HD2 LYS+ 111 22.11 +/- 2.22 0.000% * 0.0775% (0.18 0.02 0.02) = 0.000% HG LEU 80 - QD LYS+ 65 20.19 +/- 1.69 0.000% * 0.0372% (0.09 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 LYS+ 111 22.62 +/- 1.32 0.000% * 0.0775% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 102 - HD2 LYS+ 111 24.87 +/- 2.04 0.000% * 0.1128% (0.26 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QD LYS+ 65 24.08 +/- 1.14 0.000% * 0.1091% (0.25 0.02 0.02) = 0.000% HG LEU 80 - HD2 LYS+ 111 23.45 +/- 1.36 0.000% * 0.0385% (0.09 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 LYS+ 111 26.89 +/- 1.14 0.000% * 0.0281% (0.07 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1241 (1.38, 1.68, 29.29 ppm): 42 chemical-shift based assignments, quality = 0.806, support = 4.07, residual support = 158.5: * O T HG3 LYS+ 102 - QD LYS+ 102 2.48 +/- 0.07 43.047% * 75.2835% (1.00 4.00 158.45) = 74.221% kept O T HG3 LYS+ 65 - QD LYS+ 65 2.37 +/- 0.17 56.449% * 19.9393% (0.25 4.28 158.70) = 25.778% kept QB LEU 98 - QD LYS+ 102 6.23 +/- 0.54 0.195% * 0.1284% (0.34 0.02 1.14) = 0.001% HB2 LYS+ 112 - HD2 LYS+ 111 6.35 +/- 0.63 0.187% * 0.0975% (0.26 0.02 25.63) = 0.000% T HG3 LYS+ 106 - QD LYS+ 102 8.97 +/- 1.32 0.049% * 0.3561% (0.95 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 102 8.31 +/- 0.92 0.039% * 0.1047% (0.28 0.02 1.14) = 0.000% HB VAL 42 - QD LYS+ 65 11.43 +/- 0.86 0.005% * 0.0933% (0.25 0.02 0.02) = 0.000% HB VAL 42 - QD LYS+ 102 14.22 +/- 0.66 0.001% * 0.3690% (0.98 0.02 0.02) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 10.53 +/- 0.86 0.009% * 0.0405% (0.11 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 102 15.95 +/- 0.86 0.001% * 0.3561% (0.95 0.02 0.02) = 0.000% HB3 LEU 73 - QD LYS+ 65 13.50 +/- 1.31 0.002% * 0.0949% (0.25 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 14.76 +/- 0.99 0.001% * 0.1413% (0.38 0.02 0.02) = 0.000% T HB3 LEU 73 - QD LYS+ 102 17.18 +/- 0.60 0.000% * 0.3756% (1.00 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 65 13.35 +/- 1.58 0.003% * 0.0577% (0.15 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HD2 LYS+ 111 14.54 +/- 1.14 0.001% * 0.0931% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 65 12.23 +/- 1.24 0.004% * 0.0147% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QD LYS+ 65 17.53 +/- 1.31 0.000% * 0.0900% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 65 17.73 +/- 1.00 0.000% * 0.0943% (0.25 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 15.26 +/- 0.82 0.001% * 0.0391% (0.10 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 17.16 +/- 1.03 0.000% * 0.0745% (0.20 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.93 +/- 0.89 0.001% * 0.0188% (0.05 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 15.68 +/- 1.13 0.001% * 0.0369% (0.10 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 20.33 +/- 1.13 0.000% * 0.1547% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD LYS+ 102 23.77 +/- 1.33 0.000% * 0.3731% (0.99 0.02 0.02) = 0.000% HB VAL 42 - HD2 LYS+ 111 19.03 +/- 0.99 0.000% * 0.0965% (0.26 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QD LYS+ 102 24.05 +/- 0.98 0.000% * 0.3690% (0.98 0.02 0.02) = 0.000% QB ALA 12 - QD LYS+ 102 23.41 +/- 1.56 0.000% * 0.2283% (0.61 0.02 0.02) = 0.000% QB LEU 98 - QD LYS+ 65 16.88 +/- 0.72 0.000% * 0.0325% (0.09 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QD LYS+ 65 20.20 +/- 0.64 0.000% * 0.0900% (0.24 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 18.18 +/- 0.85 0.000% * 0.0357% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD LYS+ 102 20.77 +/- 0.79 0.000% * 0.0581% (0.15 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.49 +/- 0.98 0.000% * 0.0265% (0.07 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HD2 LYS+ 111 22.77 +/- 1.01 0.000% * 0.0965% (0.26 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 111 19.07 +/- 0.96 0.000% * 0.0336% (0.09 0.02 0.02) = 0.000% T HB3 LEU 73 - HD2 LYS+ 111 23.22 +/- 1.08 0.000% * 0.0982% (0.26 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 19.39 +/- 1.37 0.000% * 0.0274% (0.07 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HD2 LYS+ 111 24.77 +/- 1.70 0.000% * 0.0984% (0.26 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QD LYS+ 65 24.54 +/- 1.03 0.000% * 0.0951% (0.25 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 20.30 +/- 0.91 0.000% * 0.0195% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 LYS+ 111 21.43 +/- 1.11 0.000% * 0.0152% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HD2 LYS+ 111 30.63 +/- 1.23 0.000% * 0.0931% (0.25 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 111 31.59 +/- 1.77 0.000% * 0.0597% (0.16 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 = 158.5: * O T QE LYS+ 102 - QD LYS+ 102 2.12 +/- 0.01 99.980% * 98.5454% (1.00 4.00 158.45) = 100.000% kept T QE LYS+ 99 - QD LYS+ 102 9.67 +/- 0.84 0.013% * 0.3385% (0.69 0.02 1.18) = 0.000% T QE LYS+ 38 - QD LYS+ 102 11.49 +/- 1.28 0.005% * 0.4548% (0.92 0.02 0.02) = 0.000% T QE LYS+ 99 - QD LYS+ 65 14.80 +/- 0.71 0.001% * 0.0855% (0.17 0.02 0.02) = 0.000% T QE LYS+ 38 - QD LYS+ 65 20.44 +/- 0.97 0.000% * 0.1150% (0.23 0.02 0.02) = 0.000% T QE LYS+ 102 - HD2 LYS+ 111 21.39 +/- 1.39 0.000% * 0.1288% (0.26 0.02 0.02) = 0.000% T QE LYS+ 102 - QD LYS+ 65 22.79 +/- 0.71 0.000% * 0.1245% (0.25 0.02 0.02) = 0.000% T QE LYS+ 99 - HD2 LYS+ 111 22.13 +/- 1.01 0.000% * 0.0885% (0.18 0.02 0.02) = 0.000% T QE LYS+ 38 - HD2 LYS+ 111 29.90 +/- 1.08 0.000% * 0.1189% (0.24 0.02 0.02) = 0.000% Distance limit 3.13 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 = 158.5: * T HA LYS+ 102 - QE LYS+ 102 3.10 +/- 0.23 99.822% * 97.7139% (1.00 5.05 158.45) = 100.000% kept T HA LYS+ 102 - QE LYS+ 99 9.49 +/- 0.39 0.132% * 0.2639% (0.68 0.02 1.18) = 0.000% T HA LYS+ 102 - QE LYS+ 38 12.39 +/- 0.82 0.029% * 0.0886% (0.23 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 99 17.33 +/- 0.37 0.004% * 0.2204% (0.57 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 102 19.04 +/- 1.11 0.002% * 0.1883% (0.49 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 102 21.00 +/- 0.67 0.001% * 0.3232% (0.84 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 99 16.92 +/- 0.46 0.004% * 0.0522% (0.13 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 99 19.72 +/- 0.92 0.002% * 0.1284% (0.33 0.02 0.02) = 0.000% HA CYS 21 - QE LYS+ 38 20.63 +/- 0.44 0.001% * 0.0740% (0.19 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 102 21.67 +/- 0.48 0.001% * 0.0766% (0.20 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 99 23.80 +/- 0.41 0.001% * 0.1183% (0.31 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 102 25.79 +/- 0.71 0.000% * 0.1735% (0.45 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 102 29.66 +/- 0.73 0.000% * 0.2503% (0.65 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 99 28.03 +/- 0.41 0.000% * 0.1707% (0.44 0.02 0.02) = 0.000% HA ALA 20 - QE LYS+ 38 21.55 +/- 0.37 0.001% * 0.0175% (0.05 0.02 0.02) = 0.000% HA1 GLY 109 - QE LYS+ 38 26.89 +/- 0.87 0.000% * 0.0431% (0.11 0.02 0.02) = 0.000% HA CYS 50 - QE LYS+ 38 30.50 +/- 0.22 0.000% * 0.0397% (0.10 0.02 0.02) = 0.000% HA TRP 49 - QE LYS+ 38 34.29 +/- 0.35 0.000% * 0.0573% (0.15 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 1245 (1.81, 3.02, 42.50 ppm): 30 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 158.4: * T QB LYS+ 102 - QE LYS+ 102 2.50 +/- 0.44 98.063% * 95.6460% (1.00 4.75 158.45) = 99.996% kept HB2 LEU 71 - QE LYS+ 99 7.20 +/- 0.79 0.366% * 0.2652% (0.66 0.02 0.02) = 0.001% HG12 ILE 103 - QE LYS+ 102 6.20 +/- 0.39 0.684% * 0.1374% (0.34 0.02 22.54) = 0.001% T QB LYS+ 102 - QE LYS+ 99 7.62 +/- 1.02 0.328% * 0.2748% (0.68 0.02 1.18) = 0.001% T HB VAL 41 - QE LYS+ 99 6.79 +/- 0.33 0.380% * 0.1337% (0.33 0.02 0.02) = 0.001% T HB VAL 41 - QE LYS+ 102 10.79 +/- 1.27 0.032% * 0.1961% (0.49 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 99 10.80 +/- 0.60 0.022% * 0.1887% (0.47 0.02 0.02) = 0.000% T QB LYS+ 102 - QE LYS+ 38 10.28 +/- 1.13 0.039% * 0.0922% (0.23 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 99 10.39 +/- 0.50 0.030% * 0.0937% (0.23 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 102 14.87 +/- 0.76 0.004% * 0.3888% (0.97 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 99 13.44 +/- 0.40 0.006% * 0.2693% (0.67 0.02 0.02) = 0.000% HB2 LEU 71 - QE LYS+ 38 11.65 +/- 0.59 0.017% * 0.0890% (0.22 0.02 0.02) = 0.000% T HB VAL 41 - QE LYS+ 38 11.75 +/- 0.42 0.014% * 0.0449% (0.11 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 99 15.37 +/- 0.84 0.003% * 0.1337% (0.33 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 99 13.70 +/- 1.18 0.005% * 0.0424% (0.11 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 102 18.74 +/- 0.68 0.001% * 0.2768% (0.69 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 102 21.30 +/- 0.54 0.000% * 0.3949% (0.98 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 99 20.40 +/- 0.59 0.000% * 0.2536% (0.63 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 102 21.70 +/- 0.72 0.000% * 0.3719% (0.92 0.02 0.02) = 0.000% HG12 ILE 103 - QE LYS+ 38 15.08 +/- 0.78 0.003% * 0.0315% (0.08 0.02 0.02) = 0.000% QB LYS+ 66 - QE LYS+ 38 17.50 +/- 0.93 0.001% * 0.0634% (0.16 0.02 0.02) = 0.000% QB LYS+ 65 - QE LYS+ 38 19.57 +/- 0.75 0.001% * 0.0904% (0.22 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 102 24.18 +/- 0.68 0.000% * 0.1961% (0.49 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 102 20.61 +/- 1.21 0.000% * 0.0622% (0.15 0.02 0.02) = 0.000% HB3 GLN 17 - QE LYS+ 38 20.31 +/- 0.95 0.001% * 0.0449% (0.11 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 102 25.24 +/- 0.79 0.000% * 0.0622% (0.15 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 99 24.50 +/- 0.64 0.000% * 0.0424% (0.11 0.02 0.02) = 0.000% HG2 PRO 93 - QE LYS+ 38 27.81 +/- 0.36 0.000% * 0.0851% (0.21 0.02 0.02) = 0.000% HG LEU 123 - QE LYS+ 38 21.62 +/- 1.50 0.000% * 0.0142% (0.04 0.02 0.02) = 0.000% HB3 PRO 52 - QE LYS+ 38 31.83 +/- 0.32 0.000% * 0.0142% (0.04 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 1246 (1.45, 3.02, 42.50 ppm): 39 chemical-shift based assignments, quality = 0.967, support = 4.22, residual support = 147.8: * O T HG2 LYS+ 102 - QE LYS+ 102 3.24 +/- 0.10 70.742% * 79.2204% (1.00 4.42 158.45) = 92.636% kept HG LEU 40 - QE LYS+ 99 4.05 +/- 0.73 27.779% * 16.0279% (0.55 1.64 14.35) = 7.360% kept HB3 LEU 67 - QE LYS+ 99 7.73 +/- 0.94 0.510% * 0.1679% (0.47 0.02 0.02) = 0.001% HG LEU 67 - QE LYS+ 99 8.64 +/- 1.50 0.465% * 0.1679% (0.47 0.02 0.02) = 0.001% T HG2 LYS+ 102 - QE LYS+ 99 9.25 +/- 0.96 0.163% * 0.2444% (0.68 0.02 1.18) = 0.001% HG LEU 73 - QE LYS+ 99 10.48 +/- 0.48 0.062% * 0.2396% (0.67 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 102 11.74 +/- 0.81 0.032% * 0.2870% (0.80 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 99 12.24 +/- 0.98 0.029% * 0.2120% (0.59 0.02 0.02) = 0.000% T HG2 LYS+ 102 - QE LYS+ 38 11.20 +/- 1.60 0.066% * 0.0820% (0.23 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 102 15.61 +/- 0.73 0.006% * 0.3513% (0.98 0.02 0.02) = 0.000% HG LEU 40 - QE LYS+ 38 11.95 +/- 0.64 0.027% * 0.0657% (0.18 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 99 12.37 +/- 0.77 0.025% * 0.0610% (0.17 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 99 14.20 +/- 0.39 0.010% * 0.1286% (0.36 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 99 13.26 +/- 0.70 0.016% * 0.0610% (0.17 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 99 16.11 +/- 0.73 0.005% * 0.1957% (0.55 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 102 17.53 +/- 1.13 0.003% * 0.2462% (0.69 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 102 18.12 +/- 1.85 0.003% * 0.2462% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 102 18.77 +/- 1.02 0.002% * 0.2870% (0.80 0.02 0.02) = 0.000% HG LEU 73 - QE LYS+ 38 15.18 +/- 0.28 0.007% * 0.0804% (0.22 0.02 0.02) = 0.000% HB3 LEU 67 - QE LYS+ 38 14.81 +/- 1.02 0.009% * 0.0564% (0.16 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 102 16.14 +/- 1.03 0.005% * 0.0894% (0.25 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 102 19.99 +/- 0.91 0.001% * 0.3109% (0.87 0.02 0.02) = 0.000% HG LEU 67 - QE LYS+ 38 15.91 +/- 1.54 0.006% * 0.0564% (0.16 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 102 18.56 +/- 1.28 0.002% * 0.1223% (0.34 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 102 19.85 +/- 0.46 0.001% * 0.1886% (0.53 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 99 17.02 +/- 0.97 0.004% * 0.0610% (0.17 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 102 18.72 +/- 0.77 0.002% * 0.1106% (0.31 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 99 17.71 +/- 0.61 0.003% * 0.0754% (0.21 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 99 18.46 +/- 0.88 0.002% * 0.0834% (0.23 0.02 0.02) = 0.000% QG LYS+ 66 - QE LYS+ 38 18.92 +/- 1.05 0.002% * 0.0712% (0.20 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 102 20.20 +/- 1.06 0.001% * 0.0894% (0.25 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 102 20.48 +/- 0.67 0.001% * 0.0894% (0.25 0.02 0.02) = 0.000% HG12 ILE 19 - QE LYS+ 38 16.89 +/- 0.65 0.004% * 0.0205% (0.06 0.02 0.02) = 0.000% QB ALA 61 - QE LYS+ 38 20.18 +/- 0.50 0.001% * 0.0432% (0.12 0.02 0.02) = 0.000% QB ALA 120 - QE LYS+ 38 19.06 +/- 0.84 0.002% * 0.0205% (0.06 0.02 0.02) = 0.000% HB3 LEU 115 - QE LYS+ 38 24.27 +/- 0.85 0.000% * 0.0657% (0.18 0.02 0.02) = 0.000% HG LEU 80 - QE LYS+ 38 21.99 +/- 0.82 0.001% * 0.0280% (0.08 0.02 0.02) = 0.000% QB ALA 110 - QE LYS+ 38 24.10 +/- 0.46 0.000% * 0.0253% (0.07 0.02 0.02) = 0.000% HG LEU 115 - QE LYS+ 38 25.28 +/- 0.91 0.000% * 0.0205% (0.06 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.06 A, kept. Peak 1247 (1.38, 3.02, 42.50 ppm): 42 chemical-shift based assignments, quality = 1.0, support = 4.0, residual support = 158.5: * O T HG3 LYS+ 102 - QE LYS+ 102 2.21 +/- 0.07 99.509% * 92.3401% (1.00 4.00 158.45) = 99.999% kept QB LEU 98 - QE LYS+ 102 6.61 +/- 0.29 0.143% * 0.1575% (0.34 0.02 1.14) = 0.000% T HG3 LYS+ 106 - QE LYS+ 102 8.86 +/- 0.90 0.034% * 0.4367% (0.95 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 99 6.80 +/- 0.26 0.123% * 0.1074% (0.23 0.02 15.03) = 0.000% HB VAL 42 - QE LYS+ 99 8.22 +/- 0.54 0.042% * 0.3086% (0.67 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 99 9.81 +/- 0.97 0.015% * 0.3149% (0.68 0.02 1.18) = 0.000% T HG3 LYS+ 33 - QE LYS+ 99 10.18 +/- 1.51 0.015% * 0.2979% (0.65 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 102 8.61 +/- 0.62 0.033% * 0.1284% (0.28 0.02 1.14) = 0.000% HG LEU 98 - QE LYS+ 99 8.97 +/- 0.56 0.025% * 0.0875% (0.19 0.02 15.03) = 0.000% T HG3 LYS+ 33 - QE LYS+ 38 10.19 +/- 1.33 0.014% * 0.1000% (0.22 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 99 11.76 +/- 0.63 0.005% * 0.2979% (0.65 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 99 12.95 +/- 0.46 0.003% * 0.3142% (0.68 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QE LYS+ 38 11.75 +/- 1.73 0.007% * 0.1057% (0.23 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 99 10.97 +/- 1.45 0.011% * 0.0623% (0.13 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 102 14.58 +/- 0.49 0.001% * 0.4526% (0.98 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 99 15.70 +/- 0.87 0.001% * 0.3086% (0.67 0.02 0.02) = 0.000% QB LEU 98 - QE LYS+ 38 10.92 +/- 0.45 0.007% * 0.0361% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QE LYS+ 102 16.55 +/- 0.94 0.001% * 0.4367% (0.95 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 102 14.77 +/- 0.79 0.001% * 0.1733% (0.38 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 102 17.58 +/- 0.55 0.000% * 0.4607% (1.00 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 99 16.41 +/- 1.60 0.001% * 0.1910% (0.41 0.02 0.02) = 0.000% HB VAL 42 - QE LYS+ 38 15.39 +/- 0.38 0.001% * 0.1036% (0.22 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 99 16.42 +/- 0.32 0.001% * 0.1182% (0.26 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 38 16.79 +/- 2.23 0.001% * 0.0641% (0.14 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 102 17.30 +/- 1.46 0.001% * 0.0914% (0.20 0.02 0.02) = 0.000% HB3 LEU 73 - QE LYS+ 38 17.32 +/- 0.42 0.000% * 0.1055% (0.23 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 38 14.27 +/- 0.47 0.001% * 0.0294% (0.06 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 99 18.64 +/- 0.55 0.000% * 0.1294% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 99 21.68 +/- 0.67 0.000% * 0.3121% (0.68 0.02 0.02) = 0.000% T HG3 LYS+ 106 - QE LYS+ 38 18.18 +/- 0.67 0.000% * 0.1000% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 102 23.64 +/- 0.97 0.000% * 0.4576% (0.99 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 102 20.35 +/- 0.65 0.000% * 0.1898% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 99 16.62 +/- 0.47 0.001% * 0.0486% (0.11 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 102 24.40 +/- 0.90 0.000% * 0.4526% (0.98 0.02 0.02) = 0.000% QB ALA 12 - QE LYS+ 102 23.95 +/- 1.46 0.000% * 0.2800% (0.61 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 38 16.35 +/- 1.72 0.001% * 0.0209% (0.05 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QE LYS+ 38 22.30 +/- 1.31 0.000% * 0.1036% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 102 21.08 +/- 0.44 0.000% * 0.0712% (0.15 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 38 20.29 +/- 0.59 0.000% * 0.0397% (0.09 0.02 0.02) = 0.000% HB3 LYS+ 74 - QE LYS+ 38 21.90 +/- 0.40 0.000% * 0.0163% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE LYS+ 38 29.92 +/- 0.53 0.000% * 0.1048% (0.23 0.02 0.02) = 0.000% HB3 PRO 93 - QE LYS+ 38 25.94 +/- 0.36 0.000% * 0.0434% (0.09 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 0 structures by 0.00 A, kept. Peak 1248 (1.68, 3.02, 42.50 ppm): 36 chemical-shift based assignments, quality = 0.779, support = 4.02, residual support = 166.4: * O T QD LYS+ 102 - QE LYS+ 102 2.12 +/- 0.01 31.897% * 71.2429% (1.00 4.00 158.45) = 73.505% kept O QD LYS+ 38 - QE LYS+ 38 2.10 +/- 0.03 33.686% * 12.2222% (0.18 3.74 209.01) = 13.318% kept O T QD LYS+ 99 - QE LYS+ 99 2.09 +/- 0.03 34.305% * 11.8746% (0.15 4.39 167.85) = 13.177% kept QD LYS+ 38 - QE LYS+ 99 6.37 +/- 0.55 0.051% * 0.1945% (0.55 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 102 7.85 +/- 0.83 0.018% * 0.0888% (0.25 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 99 9.67 +/- 0.84 0.004% * 0.2429% (0.68 0.02 1.18) = 0.000% QD LYS+ 38 - QE LYS+ 102 11.21 +/- 1.64 0.002% * 0.2852% (0.80 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 102 8.80 +/- 0.87 0.008% * 0.0793% (0.22 0.02 1.18) = 0.000% T QD LYS+ 99 - QE LYS+ 38 7.79 +/- 0.80 0.021% * 0.0182% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 99 10.45 +/- 1.14 0.003% * 0.1278% (0.36 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 38 11.49 +/- 1.28 0.002% * 0.0815% (0.23 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 99 13.32 +/- 1.15 0.001% * 0.2243% (0.63 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 99 12.45 +/- 0.45 0.001% * 0.0999% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 102 14.41 +/- 1.24 0.000% * 0.1874% (0.53 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 99 11.86 +/- 0.72 0.001% * 0.0606% (0.17 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 99 14.80 +/- 0.71 0.000% * 0.1375% (0.39 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 102 16.69 +/- 1.04 0.000% * 0.2304% (0.65 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 102 16.47 +/- 0.61 0.000% * 0.1464% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 102 19.76 +/- 1.33 0.000% * 0.3288% (0.92 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 99 18.23 +/- 0.50 0.000% * 0.1572% (0.44 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 102 21.39 +/- 1.39 0.000% * 0.2447% (0.69 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 99 21.10 +/- 0.55 0.000% * 0.2298% (0.65 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 102 22.64 +/- 0.68 0.000% * 0.3370% (0.95 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 102 21.05 +/- 0.92 0.000% * 0.2017% (0.57 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 99 22.13 +/- 1.01 0.000% * 0.1669% (0.47 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 102 22.79 +/- 0.71 0.000% * 0.2017% (0.57 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 99 21.63 +/- 0.58 0.000% * 0.1375% (0.39 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 38 17.24 +/- 0.35 0.000% * 0.0335% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 38 18.60 +/- 1.06 0.000% * 0.0429% (0.12 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 38 21.11 +/- 1.30 0.000% * 0.0753% (0.21 0.02 0.02) = 0.000% T QD LYS+ 106 - QE LYS+ 38 17.09 +/- 0.90 0.000% * 0.0203% (0.06 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 38 20.44 +/- 0.97 0.000% * 0.0462% (0.13 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 38 21.55 +/- 0.89 0.000% * 0.0527% (0.15 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 38 28.35 +/- 0.34 0.000% * 0.0771% (0.22 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 38 28.62 +/- 0.49 0.000% * 0.0462% (0.13 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QE LYS+ 38 29.90 +/- 1.08 0.000% * 0.0560% (0.16 0.02 0.02) = 0.000% Distance limit 2.57 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 = 0.676, support = 5.79, residual support = 138.0: * O T HB ILE 103 - HA ILE 103 2.94 +/- 0.04 23.175% * 80.1546% (1.00 5.66 137.99) = 59.635% kept O T HG12 ILE 103 - HA ILE 103 2.40 +/- 0.22 75.046% * 16.7526% (0.20 5.98 137.99) = 40.360% kept QB LYS+ 106 - HA ILE 103 6.07 +/- 0.41 0.325% * 0.2267% (0.80 0.02 0.02) = 0.002% HB3 ASP- 105 - HA ILE 103 6.67 +/- 0.16 0.174% * 0.2807% (0.99 0.02 5.31) = 0.002% HB3 LYS+ 38 - HA THR 39 4.83 +/- 0.15 1.203% * 0.0233% (0.08 0.02 15.25) = 0.001% QB LYS+ 33 - HA THR 39 8.38 +/- 0.55 0.047% * 0.0885% (0.31 0.02 0.02) = 0.000% HG3 PRO 68 - HA THR 39 10.64 +/- 1.17 0.014% * 0.0933% (0.33 0.02 0.02) = 0.000% QB LYS+ 33 - HA ILE 103 14.18 +/- 0.28 0.002% * 0.2679% (0.95 0.02 0.02) = 0.000% HB3 ASP- 105 - HA THR 39 13.16 +/- 0.33 0.003% * 0.0927% (0.33 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ILE 103 13.18 +/- 0.86 0.003% * 0.0706% (0.25 0.02 0.02) = 0.000% T HB ILE 103 - HA THR 39 14.68 +/- 0.48 0.001% * 0.0936% (0.33 0.02 0.02) = 0.000% HB3 GLN 90 - HA ILE 103 18.05 +/- 0.56 0.000% * 0.2540% (0.90 0.02 0.02) = 0.000% HG3 PRO 68 - HA ILE 103 19.02 +/- 1.72 0.000% * 0.2825% (1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA ILE 103 18.12 +/- 0.35 0.000% * 0.2365% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - HA THR 39 15.43 +/- 0.45 0.001% * 0.0749% (0.26 0.02 0.02) = 0.000% HG LEU 123 - HA ILE 103 18.40 +/- 0.64 0.000% * 0.1164% (0.41 0.02 0.02) = 0.000% HG12 ILE 103 - HA THR 39 13.57 +/- 0.73 0.002% * 0.0185% (0.07 0.02 0.02) = 0.000% HB ILE 56 - HA ILE 103 19.01 +/- 0.37 0.000% * 0.1063% (0.38 0.02 0.02) = 0.000% HG LEU 123 - HA THR 39 17.31 +/- 1.14 0.001% * 0.0385% (0.14 0.02 0.02) = 0.000% HB3 PRO 52 - HA ILE 103 22.54 +/- 0.29 0.000% * 0.1164% (0.41 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ILE 103 27.15 +/- 0.57 0.000% * 0.2825% (1.00 0.02 0.02) = 0.000% QB LYS+ 81 - HA THR 39 24.11 +/- 0.35 0.000% * 0.0781% (0.28 0.02 0.02) = 0.000% HB3 GLN 90 - HA THR 39 26.59 +/- 0.73 0.000% * 0.0839% (0.30 0.02 0.02) = 0.000% HB ILE 56 - HA THR 39 23.86 +/- 0.37 0.000% * 0.0351% (0.12 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA THR 39 30.52 +/- 0.43 0.000% * 0.0933% (0.33 0.02 0.02) = 0.000% HB3 PRO 52 - HA THR 39 28.66 +/- 0.36 0.000% * 0.0385% (0.14 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.934, support = 5.33, residual support = 138.0: * O T QG2 ILE 103 - HA ILE 103 2.73 +/- 0.10 72.767% * 69.8811% (1.00 5.39 137.99) = 88.013% kept T QD1 ILE 103 - HA ILE 103 3.41 +/- 0.55 24.241% * 28.5518% (0.45 4.91 137.99) = 11.979% kept QD2 LEU 40 - HA ILE 103 5.33 +/- 0.42 1.439% * 0.2504% (0.97 0.02 0.02) = 0.006% QD2 LEU 40 - HA THR 39 5.74 +/- 0.15 0.832% * 0.0827% (0.32 0.02 24.15) = 0.001% QD2 LEU 71 - HA THR 39 6.65 +/- 0.82 0.567% * 0.0485% (0.19 0.02 0.02) = 0.000% QD1 LEU 67 - HA THR 39 8.42 +/- 0.78 0.103% * 0.0840% (0.32 0.02 0.02) = 0.000% QD1 LEU 67 - HA ILE 103 11.52 +/- 1.34 0.016% * 0.2543% (0.98 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 12.83 +/- 0.41 0.007% * 0.1469% (0.57 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 12.29 +/- 0.44 0.009% * 0.0857% (0.33 0.02 0.02) = 0.000% HB VAL 75 - HA ILE 103 14.01 +/- 0.36 0.004% * 0.1067% (0.41 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 14.20 +/- 0.44 0.004% * 0.0721% (0.28 0.02 0.02) = 0.000% T QD1 ILE 103 - HA THR 39 12.84 +/- 0.95 0.006% * 0.0384% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 18.30 +/- 0.34 0.001% * 0.2543% (0.98 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 14.41 +/- 0.59 0.003% * 0.0238% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 19.31 +/- 0.63 0.001% * 0.0840% (0.32 0.02 0.02) = 0.000% HB VAL 75 - HA THR 39 18.37 +/- 0.40 0.001% * 0.0352% (0.14 0.02 0.02) = 0.000% Distance limit 3.00 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 = 0.606, support = 5.13, residual support = 138.0: * T QD1 ILE 103 - HA ILE 103 3.41 +/- 0.55 24.241% * 76.1725% (0.92 4.91 137.99) = 52.914% kept O T QG2 ILE 103 - HA ILE 103 2.73 +/- 0.10 72.771% * 22.5777% (0.25 5.39 137.99) = 47.082% kept QD2 LEU 40 - HA ILE 103 5.33 +/- 0.42 1.439% * 0.0519% (0.15 0.02 0.02) = 0.002% QD2 LEU 71 - HA THR 39 6.65 +/- 0.82 0.567% * 0.0928% (0.28 0.02 0.02) = 0.002% QD2 LEU 40 - HA THR 39 5.74 +/- 0.15 0.832% * 0.0171% (0.05 0.02 24.15) = 0.000% QD1 LEU 67 - HA THR 39 8.42 +/- 0.78 0.103% * 0.0194% (0.06 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 103 12.83 +/- 0.41 0.007% * 0.2808% (0.84 0.02 0.02) = 0.000% QG2 ILE 119 - HA ILE 103 14.20 +/- 0.44 0.004% * 0.3354% (1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HA ILE 103 11.52 +/- 1.34 0.016% * 0.0589% (0.18 0.02 0.02) = 0.000% T QD1 ILE 103 - HA THR 39 12.84 +/- 0.95 0.006% * 0.1025% (0.30 0.02 0.02) = 0.000% QG2 ILE 119 - HA THR 39 14.41 +/- 0.59 0.003% * 0.1108% (0.33 0.02 0.02) = 0.000% T QG2 ILE 103 - HA THR 39 12.29 +/- 0.44 0.009% * 0.0277% (0.08 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 103 18.30 +/- 0.34 0.001% * 0.1147% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA THR 39 19.31 +/- 0.63 0.001% * 0.0379% (0.11 0.02 0.02) = 0.000% Distance limit 3.00 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 = 138.0: * O T HA ILE 103 - HB ILE 103 2.94 +/- 0.04 99.956% * 97.5596% (1.00 5.66 137.99) = 100.000% kept HA ASP- 44 - HB ILE 103 13.40 +/- 0.49 0.011% * 0.3260% (0.95 0.02 0.02) = 0.000% HA SER 85 - HB ILE 103 14.90 +/- 0.34 0.006% * 0.3378% (0.98 0.02 0.02) = 0.000% T HA THR 39 - HB ILE 103 14.68 +/- 0.48 0.007% * 0.2503% (0.73 0.02 0.02) = 0.000% HA ASP- 86 - HB ILE 103 12.56 +/- 0.41 0.017% * 0.0958% (0.28 0.02 0.02) = 0.000% HB THR 77 - HB ILE 103 19.55 +/- 0.46 0.001% * 0.3378% (0.98 0.02 0.02) = 0.000% HA GLU- 79 - HB ILE 103 22.21 +/- 0.58 0.001% * 0.2760% (0.80 0.02 0.02) = 0.000% HA ALA 57 - HB ILE 103 20.48 +/- 0.39 0.001% * 0.1064% (0.31 0.02 0.02) = 0.000% HA1 GLY 51 - HB ILE 103 26.97 +/- 0.42 0.000% * 0.2090% (0.61 0.02 0.02) = 0.000% HA MET 11 - HB ILE 103 32.93 +/- 2.05 0.000% * 0.3182% (0.92 0.02 0.02) = 0.000% HA GLU- 14 - HB ILE 103 26.85 +/- 1.32 0.000% * 0.0767% (0.22 0.02 0.02) = 0.000% HA ALA 12 - HB ILE 103 31.11 +/- 1.39 0.000% * 0.1064% (0.31 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.883, support = 4.92, residual support = 138.0: * O T QG2 ILE 103 - HB ILE 103 2.12 +/- 0.01 61.253% * 69.2870% (1.00 4.97 137.99) = 78.768% kept O T QD1 ILE 103 - HB ILE 103 2.35 +/- 0.38 38.717% * 29.5477% (0.45 4.73 137.99) = 21.232% kept QD2 LEU 40 - HB ILE 103 7.68 +/- 0.42 0.027% * 0.2690% (0.97 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 13.69 +/- 1.42 0.001% * 0.2732% (0.98 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 15.16 +/- 0.40 0.000% * 0.1578% (0.57 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 103 15.22 +/- 0.43 0.000% * 0.1146% (0.41 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 15.70 +/- 0.49 0.000% * 0.0775% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 20.10 +/- 0.48 0.000% * 0.2732% (0.98 0.02 0.02) = 0.000% Distance limit 2.73 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 = 0.714, support = 4.8, residual support = 138.0: * O T QD1 ILE 103 - HB ILE 103 2.35 +/- 0.38 38.717% * 77.1934% (0.92 4.73 137.99) = 69.000% kept O T QG2 ILE 103 - HB ILE 103 2.12 +/- 0.01 61.254% * 21.9212% (0.25 4.97 137.99) = 31.000% kept QD2 LEU 40 - HB ILE 103 7.68 +/- 0.42 0.027% * 0.0546% (0.15 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 103 15.16 +/- 0.40 0.000% * 0.2954% (0.84 0.02 0.02) = 0.000% QG2 ILE 119 - HB ILE 103 15.70 +/- 0.49 0.000% * 0.3529% (1.00 0.02 0.02) = 0.000% QD1 LEU 67 - HB ILE 103 13.69 +/- 1.42 0.001% * 0.0619% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 103 20.10 +/- 0.48 0.000% * 0.1206% (0.34 0.02 0.02) = 0.000% Distance limit 2.73 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 = 5.39, residual support = 138.0: * O T HA ILE 103 - QG2 ILE 103 2.73 +/- 0.10 99.902% * 97.4386% (1.00 5.39 137.99) = 100.000% kept HA ASP- 44 - QG2 ILE 103 9.99 +/- 0.43 0.044% * 0.3422% (0.95 0.02 0.02) = 0.000% HA SER 85 - QG2 ILE 103 12.45 +/- 0.32 0.011% * 0.3546% (0.98 0.02 0.02) = 0.000% T HA THR 39 - QG2 ILE 103 12.29 +/- 0.44 0.012% * 0.2627% (0.73 0.02 0.02) = 0.000% HA ASP- 86 - QG2 ILE 103 11.10 +/- 0.39 0.023% * 0.1006% (0.28 0.02 0.02) = 0.000% HB THR 77 - QG2 ILE 103 15.61 +/- 0.35 0.003% * 0.3546% (0.98 0.02 0.02) = 0.000% HA ALA 57 - QG2 ILE 103 15.56 +/- 0.40 0.003% * 0.1116% (0.31 0.02 0.02) = 0.000% HA GLU- 79 - QG2 ILE 103 18.39 +/- 0.48 0.001% * 0.2897% (0.80 0.02 0.02) = 0.000% HA1 GLY 51 - QG2 ILE 103 21.11 +/- 0.33 0.000% * 0.2194% (0.61 0.02 0.02) = 0.000% HA MET 11 - QG2 ILE 103 27.42 +/- 1.63 0.000% * 0.3339% (0.92 0.02 0.02) = 0.000% HA GLU- 14 - QG2 ILE 103 22.02 +/- 0.98 0.000% * 0.0805% (0.22 0.02 0.02) = 0.000% HA ALA 12 - QG2 ILE 103 25.80 +/- 1.09 0.000% * 0.1116% (0.31 0.02 0.02) = 0.000% Distance limit 3.12 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 = 0.993, support = 4.94, residual support = 137.1: * O T HB ILE 103 - QG2 ILE 103 2.12 +/- 0.01 80.556% * 93.0193% (1.00 4.97 137.99) = 99.348% kept QB LYS+ 106 - QG2 ILE 103 3.14 +/- 0.48 11.409% * 4.2454% (0.80 0.28 0.02) = 0.642% O T HG12 ILE 103 - QG2 ILE 103 3.16 +/- 0.13 7.466% * 0.0741% (0.20 0.02 137.99) = 0.007% HB3 ASP- 105 - QG2 ILE 103 4.85 +/- 0.23 0.563% * 0.3709% (0.99 0.02 5.31) = 0.003% QB LYS+ 33 - QG2 ILE 103 14.13 +/- 0.34 0.001% * 0.3540% (0.95 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 ILE 103 14.13 +/- 0.59 0.001% * 0.3356% (0.90 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 ILE 103 15.05 +/- 0.35 0.001% * 0.3126% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 ILE 103 13.44 +/- 0.71 0.001% * 0.0933% (0.25 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 ILE 103 17.30 +/- 1.52 0.000% * 0.3734% (1.00 0.02 0.02) = 0.000% HB ILE 56 - QG2 ILE 103 14.88 +/- 0.46 0.001% * 0.1404% (0.38 0.02 0.02) = 0.000% HG LEU 123 - QG2 ILE 103 15.17 +/- 0.49 0.001% * 0.1538% (0.41 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 ILE 103 17.57 +/- 0.32 0.000% * 0.1538% (0.41 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 ILE 103 21.91 +/- 0.63 0.000% * 0.3734% (1.00 0.02 0.02) = 0.000% Distance limit 2.74 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 = 4.91, residual support = 138.0: * T HA ILE 103 - QD1 ILE 103 3.41 +/- 0.55 98.873% * 97.1964% (0.92 4.91 137.99) = 99.997% kept HA ASP- 44 - QD1 ILE 103 9.75 +/- 0.95 0.228% * 0.3745% (0.87 0.02 0.02) = 0.001% HA SER 85 - QD1 ILE 103 10.41 +/- 0.53 0.182% * 0.3881% (0.90 0.02 0.02) = 0.001% HA ASP- 86 - QD1 ILE 103 8.65 +/- 0.84 0.626% * 0.1101% (0.26 0.02 0.02) = 0.001% T HA THR 39 - QD1 ILE 103 12.84 +/- 0.95 0.039% * 0.2875% (0.67 0.02 0.02) = 0.000% HB THR 77 - QD1 ILE 103 14.28 +/- 0.63 0.024% * 0.3881% (0.90 0.02 0.02) = 0.000% HA GLU- 79 - QD1 ILE 103 16.49 +/- 0.47 0.010% * 0.3170% (0.74 0.02 0.02) = 0.000% HA ALA 57 - QD1 ILE 103 15.90 +/- 0.99 0.012% * 0.1222% (0.28 0.02 0.02) = 0.000% HA1 GLY 51 - QD1 ILE 103 20.82 +/- 0.85 0.002% * 0.2401% (0.56 0.02 0.02) = 0.000% HA MET 11 - QD1 ILE 103 27.12 +/- 1.93 0.000% * 0.3655% (0.85 0.02 0.02) = 0.000% HA GLU- 14 - QD1 ILE 103 21.82 +/- 1.45 0.002% * 0.0881% (0.21 0.02 0.02) = 0.000% HA ALA 12 - QD1 ILE 103 25.48 +/- 1.48 0.001% * 0.1222% (0.28 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.762, support = 4.7, residual support = 137.9: * O T HB ILE 103 - QD1 ILE 103 2.35 +/- 0.38 38.893% * 81.5290% (0.92 4.73 137.99) = 78.245% kept O T HG12 ILE 103 - QD1 ILE 103 2.14 +/- 0.01 55.910% * 15.7427% (0.18 4.61 137.99) = 21.719% kept QB LYS+ 106 - QD1 ILE 103 3.94 +/- 0.89 5.074% * 0.2761% (0.74 0.02 0.02) = 0.035% HB3 ASP- 105 - QD1 ILE 103 7.08 +/- 1.08 0.118% * 0.3418% (0.91 0.02 5.31) = 0.001% HB3 GLN 90 - QD1 ILE 103 12.61 +/- 0.70 0.001% * 0.3092% (0.83 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 ILE 103 13.37 +/- 0.69 0.001% * 0.3262% (0.87 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 103 13.18 +/- 0.41 0.001% * 0.2880% (0.77 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 103 13.83 +/- 1.15 0.001% * 0.0860% (0.23 0.02 0.02) = 0.000% HG3 PRO 68 - QD1 ILE 103 18.54 +/- 1.81 0.000% * 0.3440% (0.92 0.02 0.02) = 0.000% HB ILE 56 - QD1 ILE 103 15.37 +/- 1.10 0.000% * 0.1294% (0.35 0.02 0.02) = 0.000% HG LEU 123 - QD1 ILE 103 17.31 +/- 1.22 0.000% * 0.1418% (0.38 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 ILE 103 17.58 +/- 0.91 0.000% * 0.1418% (0.38 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 ILE 103 22.07 +/- 1.26 0.000% * 0.3440% (0.92 0.02 0.02) = 0.000% Distance limit 2.86 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 = 218.7: * O T HB2 LEU 104 - HA LEU 104 3.02 +/- 0.00 99.941% * 99.1464% (0.87 5.98 218.67) = 100.000% kept QG2 VAL 108 - HA LEU 104 11.49 +/- 0.40 0.034% * 0.3690% (0.96 0.02 0.02) = 0.000% QD1 ILE 119 - HA LEU 104 13.53 +/- 0.49 0.013% * 0.2165% (0.56 0.02 0.02) = 0.000% HG LEU 63 - HA LEU 104 13.81 +/- 0.79 0.012% * 0.0670% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA LEU 104 21.24 +/- 0.66 0.001% * 0.2012% (0.52 0.02 0.02) = 0.000% Distance limit 3.29 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 = 218.7: * O T HB3 LEU 104 - HA LEU 104 2.51 +/- 0.03 99.943% * 97.9440% (0.76 5.31 218.67) = 100.000% kept QG1 VAL 70 - HA LEU 104 9.46 +/- 0.66 0.038% * 0.4663% (0.96 0.02 0.02) = 0.000% QD1 LEU 123 - HA LEU 104 12.47 +/- 0.72 0.007% * 0.4789% (0.99 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 104 13.03 +/- 0.61 0.005% * 0.4789% (0.99 0.02 0.02) = 0.000% HB3 LEU 63 - HA LEU 104 13.15 +/- 0.32 0.005% * 0.1986% (0.41 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 104 15.66 +/- 0.84 0.002% * 0.4333% (0.89 0.02 0.02) = 0.000% Distance limit 2.97 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 = 5.72, residual support = 218.7: * O T HG LEU 104 - HA LEU 104 3.39 +/- 0.25 98.758% * 98.3632% (1.00 5.73 218.67) = 99.998% kept HB3 LYS+ 121 - HA LEU 104 8.88 +/- 0.94 0.408% * 0.3436% (1.00 0.02 0.02) = 0.001% HD2 LYS+ 121 - HA LEU 104 8.31 +/- 1.24 0.804% * 0.1061% (0.31 0.02 0.02) = 0.001% HB3 LYS+ 111 - HA LEU 104 16.55 +/- 0.34 0.008% * 0.3368% (0.98 0.02 0.02) = 0.000% QD LYS+ 66 - HA LEU 104 17.46 +/- 0.92 0.006% * 0.2360% (0.69 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LEU 104 19.92 +/- 0.71 0.003% * 0.3316% (0.96 0.02 0.02) = 0.000% HG2 LYS+ 33 - HA LEU 104 17.54 +/- 1.41 0.006% * 0.1290% (0.37 0.02 0.02) = 0.000% QG2 THR 26 - HA LEU 104 17.95 +/- 0.45 0.005% * 0.0680% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 104 20.66 +/- 0.60 0.002% * 0.0857% (0.25 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 1 structures by 0.07 A, kept. Peak 1270 (0.60, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.963, support = 5.31, residual support = 218.7: * T QD1 LEU 104 - HA LEU 104 3.51 +/- 0.13 99.715% * 98.6497% (0.96 5.31 218.67) = 99.999% kept T QD1 LEU 63 - HA LEU 104 10.29 +/- 0.32 0.162% * 0.1584% (0.41 0.02 0.02) = 0.000% QD2 LEU 115 - HA LEU 104 13.43 +/- 0.50 0.033% * 0.2945% (0.76 0.02 0.02) = 0.000% T QD1 LEU 73 - HA LEU 104 12.85 +/- 0.52 0.043% * 0.1584% (0.41 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 104 15.96 +/- 0.58 0.012% * 0.3343% (0.87 0.02 0.02) = 0.000% QG2 ILE 89 - HA LEU 104 13.72 +/- 0.24 0.028% * 0.0961% (0.25 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 104 17.78 +/- 0.73 0.006% * 0.3086% (0.80 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.04 A, kept. Peak 1271 (0.73, 4.32, 55.17 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 5.89, residual support = 218.7: * T QD2 LEU 104 - HA LEU 104 1.95 +/- 0.28 99.686% * 98.9691% (1.00 5.89 218.67) = 100.000% kept T QD1 LEU 98 - HA LEU 104 6.15 +/- 0.53 0.262% * 0.1038% (0.31 0.02 6.98) = 0.000% T QG1 VAL 41 - HA LEU 104 7.75 +/- 0.24 0.038% * 0.0665% (0.20 0.02 0.02) = 0.000% QG1 VAL 43 - HA LEU 104 9.35 +/- 0.52 0.014% * 0.1147% (0.34 0.02 0.02) = 0.000% QD1 ILE 19 - HA LEU 104 16.92 +/- 1.04 0.000% * 0.3245% (0.96 0.02 0.02) = 0.000% T QG2 VAL 18 - HA LEU 104 15.63 +/- 0.49 0.001% * 0.1904% (0.56 0.02 0.02) = 0.000% QG2 THR 46 - HA LEU 104 18.73 +/- 0.36 0.000% * 0.2310% (0.69 0.02 0.02) = 0.000% Distance limit 2.86 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 = 218.7: * O T HA LEU 104 - HB2 LEU 104 3.02 +/- 0.00 99.983% * 99.1536% (0.87 5.98 218.67) = 100.000% kept HA TRP 87 - HB2 LEU 104 13.34 +/- 0.31 0.014% * 0.1490% (0.39 0.02 0.02) = 0.000% HA ASP- 86 - HB2 LEU 104 17.65 +/- 0.37 0.003% * 0.2283% (0.60 0.02 0.02) = 0.000% HA GLU- 14 - HB2 LEU 104 22.42 +/- 1.24 0.001% * 0.2540% (0.66 0.02 0.02) = 0.000% HA ALA 12 - HB2 LEU 104 26.78 +/- 1.29 0.000% * 0.2150% (0.56 0.02 0.02) = 0.000% Distance limit 3.56 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 = 5.39, residual support = 218.7: * O T HB3 LEU 104 - HB2 LEU 104 1.75 +/- 0.00 99.972% * 97.9761% (0.66 5.39 218.67) = 100.000% kept QG1 VAL 70 - HB2 LEU 104 7.29 +/- 0.63 0.021% * 0.4590% (0.84 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 104 10.96 +/- 0.60 0.002% * 0.4714% (0.86 0.02 0.02) = 0.000% QD1 LEU 123 - HB2 LEU 104 11.03 +/- 0.69 0.002% * 0.4714% (0.86 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 104 10.37 +/- 0.33 0.002% * 0.1955% (0.36 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 104 13.26 +/- 0.83 0.001% * 0.4265% (0.78 0.02 0.02) = 0.000% Distance limit 2.59 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 = 5.93, residual support = 218.7: * O T HG LEU 104 - HB2 LEU 104 2.31 +/- 0.16 99.801% * 98.4195% (0.87 5.93 218.67) = 100.000% kept HB3 LYS+ 121 - HB2 LEU 104 7.86 +/- 0.93 0.084% * 0.3318% (0.87 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 104 7.96 +/- 1.11 0.108% * 0.1024% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LEU 104 15.74 +/- 0.33 0.001% * 0.3252% (0.85 0.02 0.02) = 0.000% QD LYS+ 66 - HB2 LEU 104 15.25 +/- 0.84 0.001% * 0.2279% (0.60 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB2 LEU 104 17.34 +/- 0.65 0.001% * 0.3202% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB2 LEU 104 15.44 +/- 1.46 0.001% * 0.1245% (0.33 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 104 16.09 +/- 0.46 0.001% * 0.0657% (0.17 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 104 17.76 +/- 0.62 0.001% * 0.0827% (0.22 0.02 0.02) = 0.000% Distance limit 3.87 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 = 5.39, residual support = 218.7: * O T QD1 LEU 104 - HB2 LEU 104 2.71 +/- 0.08 99.799% * 98.6709% (0.84 5.39 218.67) = 100.000% kept T QD1 LEU 63 - HB2 LEU 104 8.14 +/- 0.39 0.145% * 0.1559% (0.36 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LEU 104 11.94 +/- 0.57 0.014% * 0.2899% (0.66 0.02 0.02) = 0.000% T QD1 LEU 73 - HB2 LEU 104 10.88 +/- 0.53 0.025% * 0.1559% (0.36 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 104 15.00 +/- 0.60 0.004% * 0.3290% (0.75 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 LEU 104 12.61 +/- 0.30 0.010% * 0.0946% (0.22 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 104 16.37 +/- 0.67 0.002% * 0.3037% (0.69 0.02 0.02) = 0.000% Distance limit 3.38 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 = 6.12, residual support = 218.7: * O T QD2 LEU 104 - HB2 LEU 104 3.08 +/- 0.19 94.419% * 99.0081% (0.87 6.12 218.67) = 99.995% kept QD1 LEU 98 - HB2 LEU 104 5.55 +/- 0.65 3.548% * 0.0999% (0.27 0.02 6.98) = 0.004% T QG1 VAL 41 - HB2 LEU 104 6.19 +/- 0.25 1.528% * 0.0640% (0.17 0.02 0.02) = 0.001% QG1 VAL 43 - HB2 LEU 104 7.56 +/- 0.47 0.475% * 0.1104% (0.30 0.02 0.02) = 0.001% T QG2 VAL 18 - HB2 LEU 104 13.17 +/- 0.51 0.017% * 0.1832% (0.49 0.02 0.02) = 0.000% QD1 ILE 19 - HB2 LEU 104 14.60 +/- 1.11 0.010% * 0.3122% (0.84 0.02 0.02) = 0.000% QG2 THR 46 - HB2 LEU 104 16.80 +/- 0.42 0.004% * 0.2222% (0.60 0.02 0.02) = 0.000% Distance limit 3.49 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 = 218.7: * O T HA LEU 104 - HB3 LEU 104 2.51 +/- 0.03 99.997% * 99.0471% (0.76 5.31 218.67) = 100.000% kept HA TRP 87 - HB3 LEU 104 14.74 +/- 0.30 0.002% * 0.1678% (0.34 0.02 0.02) = 0.000% HA ASP- 86 - HB3 LEU 104 19.04 +/- 0.36 0.001% * 0.2571% (0.52 0.02 0.02) = 0.000% HA GLU- 14 - HB3 LEU 104 23.46 +/- 1.26 0.000% * 0.2860% (0.58 0.02 0.02) = 0.000% HA ALA 12 - HB3 LEU 104 27.72 +/- 1.35 0.000% * 0.2421% (0.49 0.02 0.02) = 0.000% Distance limit 3.36 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 = 5.39, residual support = 218.7: * O T HB2 LEU 104 - HB3 LEU 104 1.75 +/- 0.00 99.997% * 99.0542% (0.66 5.39 218.67) = 100.000% kept QG2 VAL 108 - HB3 LEU 104 11.87 +/- 0.48 0.001% * 0.4088% (0.74 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LEU 104 11.95 +/- 0.60 0.001% * 0.2398% (0.43 0.02 0.02) = 0.000% HG LEU 63 - HB3 LEU 104 11.71 +/- 0.90 0.001% * 0.0742% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB3 LEU 104 20.10 +/- 0.73 0.000% * 0.2229% (0.40 0.02 0.02) = 0.000% Distance limit 2.56 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 = 5.23, residual support = 218.7: * O T HG LEU 104 - HB3 LEU 104 2.94 +/- 0.09 97.747% * 98.2127% (0.76 5.23 218.67) = 99.995% kept HB3 LYS+ 121 - HB3 LEU 104 7.15 +/- 1.04 0.767% * 0.3752% (0.76 0.02 0.02) = 0.003% HD2 LYS+ 121 - HB3 LEU 104 6.96 +/- 1.31 1.468% * 0.1158% (0.24 0.02 0.02) = 0.002% QD LYS+ 66 - HB3 LEU 104 15.27 +/- 0.96 0.006% * 0.2577% (0.52 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB3 LEU 104 16.17 +/- 0.37 0.004% * 0.3678% (0.75 0.02 0.02) = 0.000% HD3 LYS+ 74 - HB3 LEU 104 18.76 +/- 0.66 0.002% * 0.3621% (0.74 0.02 0.02) = 0.000% HG2 LYS+ 33 - HB3 LEU 104 16.66 +/- 1.50 0.003% * 0.1408% (0.29 0.02 0.02) = 0.000% QG2 THR 26 - HB3 LEU 104 17.46 +/- 0.46 0.002% * 0.0743% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LEU 104 18.47 +/- 0.60 0.002% * 0.0936% (0.19 0.02 0.02) = 0.000% Distance limit 4.06 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 = 218.7: * O T QD1 LEU 104 - HB3 LEU 104 2.09 +/- 0.06 99.973% * 98.5685% (0.74 5.00 218.67) = 100.000% kept T QD1 LEU 63 - HB3 LEU 104 8.69 +/- 0.42 0.020% * 0.1680% (0.31 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 104 12.14 +/- 0.61 0.003% * 0.3122% (0.58 0.02 0.02) = 0.000% T QD1 LEU 73 - HB3 LEU 104 12.25 +/- 0.52 0.003% * 0.1680% (0.31 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LEU 104 16.41 +/- 0.59 0.000% * 0.3544% (0.66 0.02 0.02) = 0.000% QG2 ILE 89 - HB3 LEU 104 13.81 +/- 0.32 0.001% * 0.1019% (0.19 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 104 17.82 +/- 0.66 0.000% * 0.3271% (0.61 0.02 0.02) = 0.000% Distance limit 3.30 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 = 5.44, residual support = 218.7: * O T QD2 LEU 104 - HB3 LEU 104 2.79 +/- 0.13 98.988% * 98.8858% (0.76 5.44 218.67) = 99.999% kept QD1 LEU 98 - HB3 LEU 104 6.84 +/- 0.62 0.588% * 0.1122% (0.24 0.02 6.98) = 0.001% T QG1 VAL 41 - HB3 LEU 104 7.34 +/- 0.28 0.318% * 0.0719% (0.15 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 LEU 104 9.02 +/- 0.46 0.095% * 0.1240% (0.26 0.02 0.02) = 0.000% QD1 ILE 19 - HB3 LEU 104 15.72 +/- 1.16 0.004% * 0.3507% (0.74 0.02 0.02) = 0.000% T QG2 VAL 18 - HB3 LEU 104 14.15 +/- 0.56 0.006% * 0.2058% (0.43 0.02 0.02) = 0.000% QG2 THR 46 - HB3 LEU 104 18.06 +/- 0.46 0.001% * 0.2496% (0.52 0.02 0.02) = 0.000% Distance limit 3.38 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 = 5.73, residual support = 218.7: * O T HA LEU 104 - HG LEU 104 3.39 +/- 0.25 99.969% * 99.1163% (1.00 5.73 218.67) = 100.000% kept HA TRP 87 - HG LEU 104 13.82 +/- 0.31 0.024% * 0.1556% (0.45 0.02 0.02) = 0.000% HA ASP- 86 - HG LEU 104 17.86 +/- 0.41 0.005% * 0.2384% (0.69 0.02 0.02) = 0.000% HA GLU- 14 - HG LEU 104 22.20 +/- 1.52 0.002% * 0.2652% (0.76 0.02 0.02) = 0.000% HA ALA 12 - HG LEU 104 26.22 +/- 1.52 0.001% * 0.2245% (0.65 0.02 0.02) = 0.000% Distance limit 3.81 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 = 5.93, residual support = 218.7: * O T HB2 LEU 104 - HG LEU 104 2.31 +/- 0.16 99.990% * 99.1398% (0.87 5.93 218.67) = 100.000% kept QG2 VAL 108 - HG LEU 104 12.91 +/- 0.61 0.004% * 0.3719% (0.97 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 104 13.40 +/- 0.58 0.003% * 0.2181% (0.57 0.02 0.02) = 0.000% HG LEU 63 - HG LEU 104 12.88 +/- 1.04 0.004% * 0.0675% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 112 - HG LEU 104 21.96 +/- 0.70 0.000% * 0.2027% (0.53 0.02 0.02) = 0.000% Distance limit 3.25 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 = 5.23, residual support = 218.7: * O T HB3 LEU 104 - HG LEU 104 2.94 +/- 0.09 99.403% * 97.9170% (0.76 5.23 218.67) = 99.997% kept QG1 VAL 70 - HG LEU 104 7.33 +/- 0.66 0.482% * 0.4724% (0.97 0.02 0.02) = 0.002% QD1 LEU 71 - HG LEU 104 10.35 +/- 0.69 0.058% * 0.4852% (0.99 0.02 0.02) = 0.000% QD1 LEU 123 - HG LEU 104 12.29 +/- 0.83 0.021% * 0.4852% (0.99 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 104 11.73 +/- 0.56 0.026% * 0.2012% (0.41 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 104 13.89 +/- 0.87 0.010% * 0.4390% (0.90 0.02 0.02) = 0.000% Distance limit 3.58 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 = 5.23, residual support = 218.7: * O T QD1 LEU 104 - HG LEU 104 2.12 +/- 0.01 99.977% * 98.6318% (0.97 5.23 218.67) = 100.000% kept T QD1 LEU 63 - HG LEU 104 9.62 +/- 0.56 0.012% * 0.1605% (0.41 0.02 0.02) = 0.000% T QD1 LEU 73 - HG LEU 104 10.65 +/- 0.67 0.007% * 0.1605% (0.41 0.02 0.02) = 0.000% QD2 LEU 115 - HG LEU 104 13.72 +/- 0.63 0.001% * 0.2984% (0.76 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 104 14.87 +/- 0.75 0.001% * 0.3387% (0.87 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 104 16.45 +/- 0.79 0.000% * 0.3127% (0.80 0.02 0.02) = 0.000% QG2 ILE 89 - HG LEU 104 13.68 +/- 0.41 0.001% * 0.0974% (0.25 0.02 0.02) = 0.000% Distance limit 2.81 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 = 5.77, residual support = 218.7: * O T QD2 LEU 104 - HG LEU 104 2.13 +/- 0.01 99.048% * 98.9493% (1.00 5.77 218.67) = 99.999% kept T QG1 VAL 41 - HG LEU 104 5.15 +/- 0.47 0.559% * 0.0678% (0.20 0.02 0.02) = 0.000% QD1 LEU 98 - HG LEU 104 5.60 +/- 0.46 0.348% * 0.1058% (0.31 0.02 6.98) = 0.000% QG1 VAL 43 - HG LEU 104 7.89 +/- 0.58 0.042% * 0.1169% (0.34 0.02 0.02) = 0.000% QD1 ILE 19 - HG LEU 104 14.49 +/- 1.01 0.001% * 0.3307% (0.97 0.02 0.02) = 0.000% T QG2 VAL 18 - HG LEU 104 13.92 +/- 0.72 0.001% * 0.1940% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HG LEU 104 17.75 +/- 0.51 0.000% * 0.2354% (0.69 0.02 0.02) = 0.000% Distance limit 3.20 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 = 218.7: * T HA LEU 104 - QD1 LEU 104 3.51 +/- 0.13 99.416% * 98.5655% (0.96 5.31 218.67) = 100.000% kept T HA LEU 104 - QD1 LEU 63 10.29 +/- 0.32 0.162% * 0.0684% (0.18 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 73 11.51 +/- 1.29 0.105% * 0.0524% (0.14 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 104 13.40 +/- 0.24 0.033% * 0.1670% (0.43 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 73 10.92 +/- 0.44 0.115% * 0.0308% (0.08 0.02 0.02) = 0.000% T HA LEU 104 - QD1 LEU 73 12.85 +/- 0.52 0.043% * 0.0684% (0.18 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 104 16.81 +/- 0.33 0.008% * 0.2558% (0.66 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 73 13.00 +/- 0.48 0.041% * 0.0471% (0.12 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 104 18.43 +/- 1.08 0.005% * 0.2846% (0.74 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 73 15.14 +/- 1.56 0.020% * 0.0444% (0.11 0.02 0.02) = 0.000% HA TRP 87 - QD1 LEU 63 13.88 +/- 0.52 0.027% * 0.0308% (0.08 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 63 15.67 +/- 0.87 0.013% * 0.0524% (0.14 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 104 21.68 +/- 1.22 0.002% * 0.2409% (0.62 0.02 0.02) = 0.000% HA ASP- 86 - QD1 LEU 63 17.52 +/- 0.50 0.007% * 0.0471% (0.12 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 63 20.24 +/- 1.16 0.003% * 0.0444% (0.11 0.02 0.02) = 0.000% Distance limit 4.05 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 = 0.717, support = 5.43, residual support = 222.3: * O T HB2 LEU 104 - QD1 LEU 104 2.71 +/- 0.08 17.106% * 94.9450% (0.84 5.39 218.67) = 85.127% kept O T HG LEU 63 - QD1 LEU 63 2.11 +/- 0.01 76.667% * 3.6979% (0.03 5.65 243.62) = 14.859% kept T QD1 ILE 119 - QD1 LEU 63 3.50 +/- 0.63 6.161% * 0.0423% (0.10 0.02 0.02) = 0.014% T HB2 LEU 104 - QD1 LEU 63 8.14 +/- 0.39 0.024% * 0.0649% (0.15 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 104 11.62 +/- 0.46 0.003% * 0.3919% (0.93 0.02 0.02) = 0.000% T QD1 ILE 119 - QD1 LEU 104 10.80 +/- 0.62 0.004% * 0.2299% (0.55 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 63 9.28 +/- 0.31 0.011% * 0.0722% (0.17 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 104 10.32 +/- 0.96 0.007% * 0.0711% (0.17 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 63 10.07 +/- 0.71 0.007% * 0.0393% (0.09 0.02 0.02) = 0.000% T HB2 LEU 104 - QD1 LEU 73 10.88 +/- 0.53 0.004% * 0.0649% (0.15 0.02 0.02) = 0.000% QG2 VAL 108 - QD1 LEU 73 13.29 +/- 1.10 0.001% * 0.0722% (0.17 0.02 0.02) = 0.000% T QD1 ILE 119 - QD1 LEU 73 12.86 +/- 0.41 0.001% * 0.0423% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 104 18.38 +/- 0.65 0.000% * 0.2136% (0.51 0.02 0.02) = 0.000% T HG LEU 63 - QD1 LEU 73 12.27 +/- 0.80 0.002% * 0.0131% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD1 LEU 73 19.58 +/- 0.82 0.000% * 0.0393% (0.09 0.02 0.02) = 0.000% Distance limit 2.65 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 = 0.709, support = 5.04, residual support = 219.7: * O T HB3 LEU 104 - QD1 LEU 104 2.09 +/- 0.06 68.884% * 87.0354% (0.74 5.00 218.67) = 95.721% kept O T HB3 LEU 63 - QD1 LEU 63 2.47 +/- 0.12 26.175% * 10.2183% (0.07 5.92 243.62) = 4.270% kept QD1 LEU 71 - QD1 LEU 73 3.82 +/- 0.86 3.986% * 0.0832% (0.18 0.02 0.02) = 0.005% QG1 VAL 70 - QD1 LEU 104 5.31 +/- 0.67 0.331% * 0.4396% (0.93 0.02 0.02) = 0.002% QD1 LEU 123 - QD1 LEU 63 5.86 +/- 0.64 0.178% * 0.0832% (0.18 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 73 5.86 +/- 0.59 0.189% * 0.0752% (0.16 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 63 6.13 +/- 0.47 0.122% * 0.0810% (0.17 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 104 8.93 +/- 0.60 0.013% * 0.4515% (0.96 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 104 9.22 +/- 0.86 0.011% * 0.4515% (0.96 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 63 6.94 +/- 0.46 0.057% * 0.0752% (0.16 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 104 9.42 +/- 0.54 0.009% * 0.1873% (0.40 0.02 0.02) = 0.000% QG1 VAL 70 - QD1 LEU 73 8.53 +/- 0.21 0.015% * 0.0810% (0.17 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 63 8.69 +/- 0.42 0.014% * 0.0641% (0.14 0.02 0.02) = 0.000% QG1 VAL 18 - QD1 LEU 104 12.01 +/- 0.78 0.002% * 0.4085% (0.87 0.02 0.02) = 0.000% QD1 LEU 71 - QD1 LEU 63 9.71 +/- 0.84 0.008% * 0.0832% (0.18 0.02 0.02) = 0.000% T HB3 LEU 63 - QD1 LEU 73 10.66 +/- 0.71 0.004% * 0.0345% (0.07 0.02 0.02) = 0.000% T HB3 LEU 104 - QD1 LEU 73 12.25 +/- 0.52 0.002% * 0.0641% (0.14 0.02 0.02) = 0.000% QD1 LEU 123 - QD1 LEU 73 14.23 +/- 0.64 0.001% * 0.0832% (0.18 0.02 0.02) = 0.000% Distance limit 3.03 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 = 5.23, residual support = 218.7: * O T HG LEU 104 - QD1 LEU 104 2.12 +/- 0.01 96.910% * 97.4365% (0.97 5.23 218.67) = 99.999% kept HB3 LYS+ 121 - QD1 LEU 104 7.25 +/- 1.02 0.095% * 0.3723% (0.97 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 73 4.19 +/- 0.50 2.284% * 0.0136% (0.04 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 104 7.14 +/- 1.30 0.151% * 0.1149% (0.30 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 63 6.31 +/- 0.46 0.153% * 0.0686% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 73 5.95 +/- 0.40 0.216% * 0.0257% (0.07 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 63 7.84 +/- 0.40 0.040% * 0.0471% (0.12 0.02 5.63) = 0.000% HD3 LYS+ 74 - QD1 LEU 63 9.04 +/- 0.59 0.017% * 0.0662% (0.17 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 73 9.16 +/- 0.22 0.015% * 0.0662% (0.17 0.02 39.05) = 0.000% HD2 LYS+ 121 - QD1 LEU 63 7.92 +/- 0.81 0.043% * 0.0212% (0.05 0.02 0.02) = 0.000% T HG LEU 104 - QD1 LEU 63 9.62 +/- 0.56 0.012% * 0.0686% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 63 9.68 +/- 0.52 0.011% * 0.0672% (0.17 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 104 12.52 +/- 0.92 0.003% * 0.2557% (0.66 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 63 8.20 +/- 0.43 0.030% * 0.0171% (0.04 0.02 1.38) = 0.000% T HG LEU 104 - QD1 LEU 73 10.65 +/- 0.67 0.006% * 0.0686% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 104 12.42 +/- 1.26 0.003% * 0.1397% (0.36 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 104 15.45 +/- 0.33 0.001% * 0.3649% (0.95 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD1 LEU 104 16.18 +/- 0.55 0.000% * 0.3593% (0.93 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 104 14.13 +/- 0.40 0.001% * 0.0737% (0.19 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 104 15.23 +/- 0.63 0.001% * 0.0928% (0.24 0.02 0.02) = 0.000% HB3 LYS+ 121 - QD1 LEU 73 15.27 +/- 0.64 0.001% * 0.0686% (0.18 0.02 0.02) = 0.000% QD LYS+ 66 - QD1 LEU 73 14.47 +/- 0.42 0.001% * 0.0471% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 73 12.74 +/- 1.17 0.002% * 0.0171% (0.04 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD1 LEU 63 14.53 +/- 1.26 0.001% * 0.0257% (0.07 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 63 12.92 +/- 0.65 0.002% * 0.0136% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD1 LEU 73 17.46 +/- 0.54 0.000% * 0.0672% (0.17 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 73 16.11 +/- 0.71 0.001% * 0.0212% (0.05 0.02 0.02) = 0.000% Distance limit 2.82 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 = 5.47, residual support = 218.7: * O T QD2 LEU 104 - QD1 LEU 104 2.09 +/- 0.03 91.859% * 98.3599% (0.97 5.47 218.67) = 99.997% kept QG1 VAL 43 - QD1 LEU 73 3.59 +/- 0.65 5.790% * 0.0226% (0.06 0.02 8.22) = 0.001% QD1 ILE 19 - QD1 LEU 73 4.85 +/- 0.40 0.700% * 0.0639% (0.17 0.02 4.59) = 0.000% T QG1 VAL 41 - QD1 LEU 104 5.18 +/- 0.28 0.426% * 0.0711% (0.19 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 104 6.28 +/- 0.40 0.138% * 0.1109% (0.30 0.02 6.98) = 0.000% T QG1 VAL 41 - QD1 LEU 73 4.95 +/- 0.40 0.579% * 0.0131% (0.04 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 63 6.09 +/- 0.55 0.184% * 0.0375% (0.10 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 104 7.76 +/- 0.35 0.037% * 0.1226% (0.33 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 73 7.23 +/- 0.25 0.055% * 0.0375% (0.10 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 73 6.96 +/- 0.56 0.075% * 0.0204% (0.05 0.02 0.02) = 0.000% QG1 VAL 43 - QD1 LEU 63 7.21 +/- 0.48 0.062% * 0.0226% (0.06 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 63 9.24 +/- 0.38 0.013% * 0.0662% (0.18 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 104 12.42 +/- 0.95 0.002% * 0.3468% (0.93 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 73 9.01 +/- 0.37 0.015% * 0.0455% (0.12 0.02 0.02) = 0.000% T QG2 VAL 18 - QD1 LEU 104 11.78 +/- 0.49 0.003% * 0.2035% (0.55 0.02 0.02) = 0.000% QD1 ILE 19 - QD1 LEU 63 10.18 +/- 1.17 0.009% * 0.0639% (0.17 0.02 0.02) = 0.000% T QD2 LEU 104 - QD1 LEU 73 10.18 +/- 0.57 0.007% * 0.0662% (0.18 0.02 0.02) = 0.000% QD1 LEU 98 - QD1 LEU 63 8.72 +/- 0.79 0.021% * 0.0204% (0.05 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 63 10.07 +/- 0.31 0.008% * 0.0455% (0.12 0.02 0.02) = 0.000% T QG1 VAL 41 - QD1 LEU 63 8.86 +/- 0.42 0.017% * 0.0131% (0.04 0.02 0.02) = 0.000% QG2 THR 46 - QD1 LEU 104 15.66 +/- 0.45 0.001% * 0.2469% (0.66 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 = 5.89, residual support = 218.7: * T HA LEU 104 - QD2 LEU 104 1.95 +/- 0.28 99.926% * 98.8950% (1.00 5.89 218.67) = 100.000% kept HA TRP 87 - QD2 LEU 104 11.91 +/- 0.53 0.005% * 0.1510% (0.45 0.02 0.02) = 0.000% T HA LEU 104 - QG1 VAL 41 7.75 +/- 0.24 0.038% * 0.0180% (0.05 0.02 0.02) = 0.000% HA GLU- 14 - QG2 VAL 18 9.78 +/- 0.62 0.017% * 0.0395% (0.12 0.02 0.02) = 0.000% HA ASP- 86 - QD2 LEU 104 15.18 +/- 0.58 0.001% * 0.2313% (0.69 0.02 0.02) = 0.000% HA ALA 12 - QG2 VAL 18 14.71 +/- 1.15 0.002% * 0.0335% (0.10 0.02 0.02) = 0.000% HA TRP 87 - QG1 VAL 41 10.88 +/- 0.45 0.006% * 0.0081% (0.02 0.02 0.02) = 0.000% HA GLU- 14 - QD2 LEU 104 20.18 +/- 1.07 0.000% * 0.2573% (0.76 0.02 0.02) = 0.000% T HA LEU 104 - QG2 VAL 18 15.63 +/- 0.49 0.001% * 0.0516% (0.15 0.02 0.02) = 0.000% HA ASP- 86 - QG1 VAL 41 13.63 +/- 0.51 0.002% * 0.0124% (0.04 0.02 0.02) = 0.000% HA TRP 87 - QG2 VAL 18 15.81 +/- 0.58 0.001% * 0.0232% (0.07 0.02 0.02) = 0.000% HA ALA 12 - QD2 LEU 104 23.36 +/- 1.20 0.000% * 0.2178% (0.65 0.02 0.02) = 0.000% HA GLU- 14 - QG1 VAL 41 14.67 +/- 1.23 0.001% * 0.0138% (0.04 0.02 0.02) = 0.000% HA ASP- 86 - QG2 VAL 18 18.63 +/- 0.63 0.000% * 0.0355% (0.11 0.02 0.02) = 0.000% HA ALA 12 - QG1 VAL 41 17.79 +/- 1.13 0.000% * 0.0117% (0.03 0.02 0.02) = 0.000% Distance limit 2.92 A violated in 0 structures by 0.01 A, kept. Peak 1297 (1.04, 0.73, 22.45 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 6.12, residual support = 218.7: * O T HB2 LEU 104 - QD2 LEU 104 3.08 +/- 0.19 97.213% * 98.9284% (0.87 6.12 218.67) = 99.999% kept T HB2 LEU 104 - QG1 VAL 41 6.19 +/- 0.25 1.578% * 0.0174% (0.05 0.02 0.02) = 0.000% QG2 VAL 108 - QD2 LEU 104 11.02 +/- 0.37 0.050% * 0.3597% (0.97 0.02 0.02) = 0.000% QD1 ILE 119 - QG2 VAL 18 8.15 +/- 0.32 0.303% * 0.0324% (0.09 0.02 0.02) = 0.000% HG LEU 63 - QG2 VAL 18 7.44 +/- 0.71 0.667% * 0.0100% (0.03 0.02 0.02) = 0.000% QD1 ILE 119 - QD2 LEU 104 12.15 +/- 0.53 0.027% * 0.2110% (0.57 0.02 0.02) = 0.000% HG LEU 63 - QD2 LEU 104 12.18 +/- 0.79 0.029% * 0.0653% (0.18 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 VAL 18 13.43 +/- 0.85 0.016% * 0.0553% (0.15 0.02 0.02) = 0.000% T HB2 LEU 104 - QG2 VAL 18 13.17 +/- 0.51 0.017% * 0.0497% (0.13 0.02 0.02) = 0.000% QG2 VAL 108 - QG1 VAL 41 12.58 +/- 0.84 0.025% * 0.0193% (0.05 0.02 0.02) = 0.000% HG3 LYS+ 112 - QD2 LEU 104 19.21 +/- 0.60 0.002% * 0.1961% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG2 VAL 18 14.21 +/- 0.78 0.011% * 0.0301% (0.08 0.02 0.02) = 0.000% QD1 ILE 119 - QG1 VAL 41 12.55 +/- 0.37 0.022% * 0.0113% (0.03 0.02 0.02) = 0.000% HG LEU 63 - QG1 VAL 41 11.74 +/- 0.83 0.038% * 0.0035% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 41 20.09 +/- 0.55 0.001% * 0.0105% (0.03 0.02 0.02) = 0.000% Distance limit 4.07 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 = 0.468, support = 4.67, residual support = 151.8: * O T HB3 LEU 104 - QD2 LEU 104 2.79 +/- 0.13 12.167% * 86.8839% (0.76 5.44 218.67) = 52.660% kept O T QG1 VAL 18 - QG2 VAL 18 2.00 +/- 0.06 86.701% * 10.9607% (0.14 3.81 77.43) = 47.338% kept QG1 VAL 70 - QD2 LEU 104 7.36 +/- 0.68 0.042% * 0.4032% (0.97 0.02 0.02) = 0.001% QD1 LEU 71 - QG1 VAL 41 4.74 +/- 0.63 0.734% * 0.0222% (0.05 0.02 2.75) = 0.001% QD1 LEU 71 - QD2 LEU 104 9.92 +/- 0.76 0.007% * 0.4141% (0.99 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 18 6.41 +/- 0.75 0.102% * 0.0264% (0.06 0.02 0.02) = 0.000% QG1 VAL 70 - QG1 VAL 41 6.08 +/- 0.38 0.118% * 0.0217% (0.05 0.02 2.72) = 0.000% QD1 LEU 71 - QG2 VAL 18 7.74 +/- 1.04 0.039% * 0.0636% (0.15 0.02 0.02) = 0.000% QG1 VAL 70 - QG2 VAL 18 8.06 +/- 0.72 0.024% * 0.0620% (0.15 0.02 0.02) = 0.000% QD1 LEU 123 - QD2 LEU 104 10.96 +/- 0.81 0.003% * 0.4141% (0.99 0.02 0.02) = 0.000% T HB3 LEU 104 - QG1 VAL 41 7.34 +/- 0.28 0.036% * 0.0172% (0.04 0.02 0.02) = 0.000% T QG1 VAL 18 - QD2 LEU 104 13.07 +/- 0.92 0.001% * 0.3747% (0.90 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 104 11.37 +/- 0.46 0.003% * 0.1718% (0.41 0.02 0.02) = 0.000% QD1 LEU 123 - QG2 VAL 18 10.53 +/- 0.68 0.004% * 0.0636% (0.15 0.02 0.02) = 0.000% T QG1 VAL 18 - QG1 VAL 41 9.32 +/- 0.80 0.010% * 0.0201% (0.05 0.02 0.02) = 0.000% HB3 LEU 63 - QG1 VAL 41 10.17 +/- 0.52 0.005% * 0.0092% (0.02 0.02 0.02) = 0.000% QD1 LEU 123 - QG1 VAL 41 12.41 +/- 0.63 0.002% * 0.0222% (0.05 0.02 0.02) = 0.000% T HB3 LEU 104 - QG2 VAL 18 14.15 +/- 0.56 0.001% * 0.0491% (0.12 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 = 5.77, residual support = 218.7: * O T HG LEU 104 - QD2 LEU 104 2.13 +/- 0.01 94.774% * 97.9780% (1.00 5.77 218.67) = 99.999% kept HG2 LYS+ 65 - QG2 VAL 18 4.74 +/- 1.71 3.581% * 0.0130% (0.04 0.02 0.02) = 0.001% HD3 LYS+ 74 - QG2 VAL 18 5.08 +/- 0.73 0.800% * 0.0503% (0.15 0.02 0.99) = 0.000% HB3 LYS+ 121 - QD2 LEU 104 8.60 +/- 0.96 0.029% * 0.3393% (1.00 0.02 0.02) = 0.000% T HG LEU 104 - QG1 VAL 41 5.15 +/- 0.47 0.537% * 0.0182% (0.05 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD2 LEU 104 8.17 +/- 1.23 0.055% * 0.1047% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG1 VAL 41 6.78 +/- 1.15 0.145% * 0.0068% (0.02 0.02 0.02) = 0.000% QD LYS+ 66 - QG2 VAL 18 8.91 +/- 0.90 0.023% * 0.0358% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 33 - QD2 LEU 104 13.23 +/- 1.13 0.002% * 0.1274% (0.38 0.02 0.02) = 0.000% QD LYS+ 66 - QD2 LEU 104 14.67 +/- 0.87 0.001% * 0.2331% (0.69 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 104 15.53 +/- 0.32 0.001% * 0.3326% (0.98 0.02 0.02) = 0.000% QG2 THR 26 - QG2 VAL 18 9.15 +/- 0.55 0.016% * 0.0103% (0.03 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD2 LEU 104 17.04 +/- 0.54 0.000% * 0.3275% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG2 VAL 18 13.57 +/- 0.49 0.001% * 0.0521% (0.15 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 104 14.40 +/- 0.47 0.001% * 0.0672% (0.20 0.02 0.02) = 0.000% T HG LEU 104 - QG2 VAL 18 13.92 +/- 0.72 0.001% * 0.0521% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 33 - QG2 VAL 18 12.02 +/- 0.71 0.003% * 0.0196% (0.06 0.02 0.02) = 0.000% QG2 THR 26 - QG1 VAL 41 9.06 +/- 0.35 0.016% * 0.0036% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 121 - QG1 VAL 41 12.02 +/- 0.66 0.003% * 0.0182% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG2 VAL 18 14.93 +/- 0.41 0.001% * 0.0511% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 104 17.31 +/- 0.53 0.000% * 0.0846% (0.25 0.02 0.02) = 0.000% HD3 LYS+ 74 - QG1 VAL 41 13.36 +/- 0.49 0.002% * 0.0176% (0.05 0.02 0.02) = 0.000% QD LYS+ 66 - QG1 VAL 41 13.96 +/- 0.60 0.001% * 0.0125% (0.04 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG1 VAL 41 12.40 +/- 0.87 0.003% * 0.0056% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 121 - QG2 VAL 18 15.06 +/- 0.68 0.001% * 0.0161% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 111 - QG1 VAL 41 17.18 +/- 0.44 0.000% * 0.0179% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 65 - QG1 VAL 41 14.48 +/- 0.81 0.001% * 0.0045% (0.01 0.02 0.02) = 0.000% Distance limit 2.90 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 = 5.47, residual support = 218.7: * O T QD1 LEU 104 - QD2 LEU 104 2.09 +/- 0.03 98.561% * 98.3501% (0.97 5.47 218.67) = 100.000% kept T QD1 LEU 104 - QG1 VAL 41 5.18 +/- 0.28 0.454% * 0.0193% (0.05 0.02 0.02) = 0.000% T QD1 LEU 73 - QG1 VAL 41 4.95 +/- 0.40 0.626% * 0.0082% (0.02 0.02 0.02) = 0.000% T QD1 LEU 63 - QG2 VAL 18 6.09 +/- 0.55 0.195% * 0.0235% (0.06 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 9.24 +/- 0.38 0.014% * 0.1531% (0.41 0.02 0.02) = 0.000% T QD1 LEU 73 - QG2 VAL 18 7.23 +/- 0.25 0.059% * 0.0235% (0.06 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 10.18 +/- 0.57 0.008% * 0.1531% (0.41 0.02 0.02) = 0.000% QD2 LEU 115 - QD2 LEU 104 12.29 +/- 0.50 0.002% * 0.2846% (0.76 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 18 9.20 +/- 0.57 0.015% * 0.0437% (0.12 0.02 0.02) = 0.000% QG1 VAL 83 - QD2 LEU 104 13.13 +/- 0.55 0.002% * 0.3230% (0.87 0.02 0.02) = 0.000% QD2 LEU 80 - QD2 LEU 104 14.71 +/- 0.68 0.001% * 0.2982% (0.80 0.02 0.02) = 0.000% QG2 ILE 89 - QD2 LEU 104 12.22 +/- 0.32 0.003% * 0.0929% (0.25 0.02 0.02) = 0.000% QD2 LEU 80 - QG2 VAL 18 11.06 +/- 0.39 0.005% * 0.0458% (0.12 0.02 0.02) = 0.000% QG1 VAL 83 - QG1 VAL 41 9.49 +/- 0.64 0.012% * 0.0173% (0.05 0.02 0.02) = 0.000% T QD1 LEU 104 - QG2 VAL 18 11.78 +/- 0.49 0.003% * 0.0552% (0.15 0.02 0.02) = 0.000% T QD1 LEU 63 - QG1 VAL 41 8.86 +/- 0.42 0.018% * 0.0082% (0.02 0.02 0.02) = 0.000% QG2 ILE 89 - QG2 VAL 18 10.27 +/- 0.52 0.007% * 0.0143% (0.04 0.02 0.02) = 0.000% QG1 VAL 83 - QG2 VAL 18 12.69 +/- 0.61 0.002% * 0.0496% (0.13 0.02 0.02) = 0.000% QD2 LEU 80 - QG1 VAL 41 10.54 +/- 0.45 0.006% * 0.0160% (0.04 0.02 0.02) = 0.000% QG2 ILE 89 - QG1 VAL 41 10.83 +/- 0.43 0.005% * 0.0050% (0.01 0.02 0.02) = 0.000% QD2 LEU 115 - QG1 VAL 41 13.10 +/- 0.46 0.002% * 0.0153% (0.04 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 = 3.1, residual support = 39.8: * O T HB2 ASP- 105 - HA ASP- 105 2.51 +/- 0.09 99.923% * 97.1848% (0.95 3.10 39.79) = 100.000% kept HB2 MET 96 - HA ASP- 105 8.74 +/- 0.17 0.057% * 0.4017% (0.61 0.02 0.02) = 0.000% HG2 GLU- 100 - HA ASP- 105 13.84 +/- 0.53 0.004% * 0.6492% (0.98 0.02 0.02) = 0.000% HG12 ILE 119 - HA ASP- 105 11.66 +/- 0.55 0.011% * 0.1160% (0.18 0.02 0.02) = 0.000% HB VAL 70 - HA ASP- 105 13.40 +/- 0.83 0.005% * 0.1474% (0.22 0.02 0.02) = 0.000% HG3 MET 92 - HA ASP- 105 19.05 +/- 0.60 0.001% * 0.4017% (0.61 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ASP- 105 22.21 +/- 0.30 0.000% * 0.6608% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ASP- 105 22.56 +/- 0.42 0.000% * 0.3224% (0.49 0.02 0.02) = 0.000% QG GLN 17 - HA ASP- 105 19.80 +/- 0.62 0.000% * 0.1160% (0.18 0.02 0.02) = 0.000% Distance limit 4.75 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 = 3.1, residual support = 39.8: * O T HA ASP- 105 - HB2 ASP- 105 2.51 +/- 0.09 99.999% * 98.6075% (0.95 3.10 39.79) = 100.000% kept HA LEU 80 - HB2 ASP- 105 21.98 +/- 0.71 0.000% * 0.4858% (0.72 0.02 0.02) = 0.000% HB THR 23 - HB2 ASP- 105 24.99 +/- 0.55 0.000% * 0.5701% (0.85 0.02 0.02) = 0.000% HA THR 23 - HB2 ASP- 105 23.75 +/- 0.51 0.000% * 0.2386% (0.36 0.02 0.02) = 0.000% HA ASP- 78 - HB2 ASP- 105 23.54 +/- 0.41 0.000% * 0.0981% (0.15 0.02 0.02) = 0.000% Distance limit 3.53 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 = 6.1, residual support = 130.0: * O T QB LYS+ 106 - HA LYS+ 106 2.24 +/- 0.12 98.032% * 97.3191% (1.00 6.10 130.04) = 99.994% kept HB3 ASP- 105 - HA LYS+ 106 4.37 +/- 0.21 1.870% * 0.2767% (0.87 0.02 20.40) = 0.005% HB ILE 103 - HA LYS+ 106 7.32 +/- 0.43 0.087% * 0.2554% (0.80 0.02 0.02) = 0.000% HB ILE 56 - HA LYS+ 106 12.75 +/- 0.48 0.003% * 0.2437% (0.76 0.02 0.02) = 0.000% HB3 GLN 90 - HA LYS+ 106 14.75 +/- 0.60 0.001% * 0.3126% (0.98 0.02 0.02) = 0.000% HB2 MET 92 - HA LYS+ 106 12.78 +/- 0.56 0.003% * 0.0887% (0.28 0.02 0.02) = 0.000% QB LYS+ 81 - HA LYS+ 106 16.75 +/- 0.40 0.001% * 0.3182% (1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HA LYS+ 106 17.51 +/- 0.25 0.000% * 0.3017% (0.95 0.02 0.02) = 0.000% HB3 GLN 30 - HA LYS+ 106 15.97 +/- 0.54 0.001% * 0.1311% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - HA LYS+ 106 19.43 +/- 1.55 0.000% * 0.2437% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA LYS+ 106 18.43 +/- 0.63 0.000% * 0.1934% (0.61 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LYS+ 106 21.27 +/- 0.79 0.000% * 0.2664% (0.84 0.02 0.02) = 0.000% HB3 PRO 58 - HA LYS+ 106 16.25 +/- 0.41 0.001% * 0.0492% (0.15 0.02 0.02) = 0.000% Distance limit 3.00 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 = 5.09, residual support = 130.0: * O T HG2 LYS+ 106 - HA LYS+ 106 3.36 +/- 0.60 99.650% * 99.1880% (1.00 5.09 130.04) = 100.000% kept HB3 LYS+ 111 - HA LYS+ 106 9.50 +/- 0.45 0.308% * 0.0601% (0.15 0.02 0.02) = 0.000% T QG LYS+ 81 - HA LYS+ 106 16.41 +/- 0.50 0.011% * 0.3860% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA LYS+ 106 14.21 +/- 0.88 0.027% * 0.0682% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 33 - HA LYS+ 106 19.01 +/- 1.21 0.005% * 0.2977% (0.76 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.02 A, kept. Peak 1310 (1.70, 5.63, 56.31 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 4.8, residual support = 130.0: * T QD LYS+ 106 - HA LYS+ 106 4.09 +/- 0.22 98.042% * 97.7688% (1.00 4.80 130.04) = 99.995% kept QG1 ILE 56 - HA LYS+ 106 9.64 +/- 0.36 0.594% * 0.1983% (0.49 0.02 0.02) = 0.001% T QD LYS+ 99 - HA LYS+ 106 11.23 +/- 0.32 0.242% * 0.4065% (1.00 0.02 0.02) = 0.001% HB3 MET 92 - HA LYS+ 106 12.21 +/- 0.61 0.145% * 0.3403% (0.84 0.02 0.02) = 0.001% HB3 LYS+ 99 - HA LYS+ 106 11.00 +/- 0.48 0.284% * 0.1529% (0.38 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 106 12.75 +/- 0.44 0.112% * 0.3854% (0.95 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LYS+ 106 12.63 +/- 1.07 0.127% * 0.2959% (0.73 0.02 0.02) = 0.000% QD LYS+ 102 - HA LYS+ 106 11.23 +/- 1.18 0.340% * 0.1016% (0.25 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 106 13.43 +/- 0.36 0.080% * 0.1675% (0.41 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 106 15.51 +/- 0.64 0.035% * 0.1827% (0.45 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 0 structures by 0.00 A, kept. Peak 1311 (2.98, 5.63, 56.31 ppm): 5 chemical-shift based assignments, quality = 0.868, support = 4.22, residual support = 73.8: * T QE LYS+ 106 - HA LYS+ 106 4.46 +/- 0.53 37.001% * 64.4258% (1.00 4.80 130.04) = 51.961% kept HB2 PHE 97 - HA LYS+ 106 4.03 +/- 0.16 62.789% * 35.0995% (0.73 3.60 12.89) = 48.038% kept HB3 PHE 60 - HA LYS+ 106 10.92 +/- 0.94 0.181% * 0.2540% (0.95 0.02 0.02) = 0.001% HB3 TRP 27 - HA LYS+ 106 15.41 +/- 0.50 0.020% * 0.1844% (0.69 0.02 0.02) = 0.000% HB2 ASN 35 - HA LYS+ 106 17.68 +/- 0.43 0.009% * 0.0363% (0.14 0.02 0.02) = 0.000% Distance limit 5.50 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 = 6.1, residual support = 130.0: * O T HA LYS+ 106 - QB LYS+ 106 2.24 +/- 0.12 100.000% *100.0000% (1.00 6.10 130.04) = 100.000% kept Distance limit 3.42 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 = 5.17, residual support = 130.0: * O T HG2 LYS+ 106 - QB LYS+ 106 2.37 +/- 0.09 99.954% * 99.2000% (1.00 5.17 130.04) = 100.000% kept HB3 LYS+ 111 - QB LYS+ 106 8.73 +/- 0.41 0.041% * 0.0592% (0.15 0.02 0.02) = 0.000% T QG LYS+ 81 - QB LYS+ 106 14.34 +/- 0.52 0.002% * 0.3803% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 106 13.98 +/- 0.82 0.003% * 0.0672% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QB LYS+ 106 18.07 +/- 1.05 0.001% * 0.2932% (0.76 0.02 0.02) = 0.000% Distance limit 2.93 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 = 4.87, residual support = 130.0: * O T QD LYS+ 106 - QB LYS+ 106 2.33 +/- 0.18 99.882% * 97.8016% (1.00 4.87 130.04) = 100.000% kept T QG1 ILE 56 - QB LYS+ 106 9.72 +/- 0.32 0.022% * 0.1954% (0.49 0.02 0.02) = 0.000% HB3 MET 92 - QB LYS+ 106 10.89 +/- 0.70 0.012% * 0.3353% (0.84 0.02 0.02) = 0.000% QD LYS+ 102 - QB LYS+ 106 9.48 +/- 1.19 0.040% * 0.1001% (0.25 0.02 0.02) = 0.000% T QD LYS+ 99 - QB LYS+ 106 11.04 +/- 0.42 0.010% * 0.4006% (1.00 0.02 0.02) = 0.000% T HD2 LYS+ 111 - QB LYS+ 106 11.27 +/- 0.97 0.012% * 0.2915% (0.73 0.02 0.02) = 0.000% HB2 LEU 73 - QB LYS+ 106 12.49 +/- 0.48 0.005% * 0.3798% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 99 - QB LYS+ 106 10.71 +/- 0.50 0.012% * 0.1507% (0.38 0.02 0.02) = 0.000% HG3 PRO 93 - QB LYS+ 106 12.70 +/- 0.43 0.004% * 0.1650% (0.41 0.02 0.02) = 0.000% T HB2 LEU 123 - QB LYS+ 106 15.59 +/- 0.54 0.001% * 0.1800% (0.45 0.02 0.02) = 0.000% Distance limit 2.76 A violated in 0 structures by 0.00 A, kept. Peak 1317 (2.98, 1.87, 37.27 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 130.0: * T QE LYS+ 106 - QB LYS+ 106 2.34 +/- 0.42 98.347% * 98.9865% (1.00 4.87 130.04) = 99.995% kept T HB2 PHE 97 - QB LYS+ 106 5.16 +/- 0.28 1.635% * 0.2950% (0.73 0.02 12.89) = 0.005% HB3 PHE 60 - QB LYS+ 106 11.56 +/- 0.89 0.013% * 0.3844% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - QB LYS+ 106 14.17 +/- 0.55 0.003% * 0.2791% (0.69 0.02 0.02) = 0.000% HB2 ASN 35 - QB LYS+ 106 16.26 +/- 0.54 0.002% * 0.0550% (0.14 0.02 0.02) = 0.000% Distance limit 4.06 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 = 5.09, residual support = 130.0: * O T HA LYS+ 106 - HG2 LYS+ 106 3.36 +/- 0.60 99.985% * 99.6765% (1.00 5.09 130.04) = 100.000% kept T HA LYS+ 106 - HG2 LYS+ 33 19.01 +/- 1.21 0.005% * 0.2374% (0.61 0.02 0.02) = 0.000% T HA LYS+ 106 - QG LYS+ 81 16.41 +/- 0.50 0.011% * 0.0861% (0.22 0.02 0.02) = 0.000% Distance limit 4.28 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 = 0.702, support = 5.25, residual support = 136.7: * O T QB LYS+ 106 - HG2 LYS+ 106 2.37 +/- 0.09 22.430% * 53.2347% (1.00 5.17 130.04) = 44.034% kept O T QB LYS+ 33 - HG2 LYS+ 33 2.23 +/- 0.02 31.630% * 33.4935% (0.57 5.67 159.82) = 39.067% kept O T QB LYS+ 81 - QG LYS+ 81 2.10 +/- 0.02 45.348% * 10.1036% (0.22 4.47 100.85) = 16.896% kept HB ILE 103 - HG2 LYS+ 106 5.44 +/- 0.66 0.197% * 0.1649% (0.80 0.02 0.02) = 0.001% HB3 ASP- 105 - HG2 LYS+ 106 5.71 +/- 0.44 0.125% * 0.1786% (0.87 0.02 20.40) = 0.001% HB3 GLN 30 - HG2 LYS+ 33 5.55 +/- 0.30 0.141% * 0.0513% (0.25 0.02 0.02) = 0.000% HB3 GLN 90 - QG LYS+ 81 6.11 +/- 1.16 0.120% * 0.0444% (0.22 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 33 11.02 +/- 1.24 0.003% * 0.0757% (0.37 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 106 15.49 +/- 1.08 0.000% * 0.2018% (0.98 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 106 15.40 +/- 0.72 0.000% * 0.1574% (0.76 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 106 17.39 +/- 1.19 0.000% * 0.2055% (1.00 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 33 15.53 +/- 1.40 0.000% * 0.0954% (0.46 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 106 14.38 +/- 0.94 0.000% * 0.0573% (0.28 0.02 0.02) = 0.000% HB2 MET 92 - QG LYS+ 81 11.48 +/- 0.90 0.002% * 0.0126% (0.06 0.02 0.02) = 0.000% T QB LYS+ 33 - HG2 LYS+ 106 18.32 +/- 1.23 0.000% * 0.1948% (0.95 0.02 0.02) = 0.000% T QB LYS+ 106 - QG LYS+ 81 14.34 +/- 0.52 0.000% * 0.0453% (0.22 0.02 0.02) = 0.000% HB3 GLN 30 - HG2 LYS+ 106 17.13 +/- 1.62 0.000% * 0.0847% (0.41 0.02 0.02) = 0.000% T QB LYS+ 106 - HG2 LYS+ 33 18.07 +/- 1.05 0.000% * 0.1249% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG2 LYS+ 106 18.49 +/- 1.35 0.000% * 0.1249% (0.61 0.02 0.02) = 0.000% HB3 ASP- 105 - HG2 LYS+ 33 18.25 +/- 1.44 0.000% * 0.1083% (0.53 0.02 0.02) = 0.000% HB ILE 103 - HG2 LYS+ 33 18.10 +/- 1.13 0.000% * 0.1000% (0.49 0.02 0.02) = 0.000% HB ILE 56 - QG LYS+ 81 16.02 +/- 0.59 0.000% * 0.0346% (0.17 0.02 0.02) = 0.000% HG3 PRO 68 - HG2 LYS+ 106 21.27 +/- 1.82 0.000% * 0.1574% (0.76 0.02 0.02) = 0.000% T QB LYS+ 81 - HG2 LYS+ 33 20.45 +/- 0.60 0.000% * 0.1246% (0.61 0.02 0.02) = 0.000% HB3 GLN 30 - QG LYS+ 81 15.22 +/- 0.58 0.000% * 0.0186% (0.09 0.02 0.02) = 0.000% T QB LYS+ 33 - QG LYS+ 81 18.16 +/- 0.52 0.000% * 0.0429% (0.21 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG LYS+ 81 18.23 +/- 0.64 0.000% * 0.0378% (0.18 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 106 23.89 +/- 1.01 0.000% * 0.1720% (0.84 0.02 0.02) = 0.000% HB ILE 103 - QG LYS+ 81 18.36 +/- 0.48 0.000% * 0.0363% (0.18 0.02 0.02) = 0.000% HB3 ASP- 105 - QG LYS+ 81 19.71 +/- 0.53 0.000% * 0.0393% (0.19 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 106 19.14 +/- 0.79 0.000% * 0.0318% (0.15 0.02 0.02) = 0.000% HB3 GLN 90 - HG2 LYS+ 33 24.74 +/- 0.93 0.000% * 0.1224% (0.59 0.02 0.02) = 0.000% HB ILE 56 - HG2 LYS+ 33 24.94 +/- 0.96 0.000% * 0.0954% (0.46 0.02 0.02) = 0.000% HG2 ARG+ 54 - HG2 LYS+ 33 30.03 +/- 0.77 0.000% * 0.1043% (0.51 0.02 0.02) = 0.000% HB3 PRO 58 - HG2 LYS+ 33 23.95 +/- 1.00 0.000% * 0.0193% (0.09 0.02 0.02) = 0.000% HB2 MET 92 - HG2 LYS+ 33 26.43 +/- 1.00 0.000% * 0.0347% (0.17 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG LYS+ 81 26.00 +/- 0.45 0.000% * 0.0275% (0.13 0.02 0.02) = 0.000% HG3 PRO 68 - QG LYS+ 81 27.24 +/- 0.86 0.000% * 0.0346% (0.17 0.02 0.02) = 0.000% HB3 PRO 58 - QG LYS+ 81 21.68 +/- 0.46 0.000% * 0.0070% (0.03 0.02 0.02) = 0.000% Distance limit 2.57 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 = 4.17, residual support = 130.0: * O T QD LYS+ 106 - HG2 LYS+ 106 2.40 +/- 0.09 99.833% * 95.0582% (1.00 4.17 130.04) = 100.000% kept QD LYS+ 102 - HG2 LYS+ 106 9.45 +/- 1.42 0.068% * 0.1138% (0.25 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 33 9.91 +/- 0.56 0.022% * 0.2618% (0.57 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 106 11.43 +/- 0.55 0.009% * 0.4554% (1.00 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 33 11.90 +/- 1.30 0.009% * 0.2762% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 106 10.99 +/- 0.72 0.012% * 0.1713% (0.38 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 106 12.09 +/- 0.59 0.007% * 0.2221% (0.49 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 106 14.60 +/- 1.61 0.003% * 0.4317% (0.95 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 106 14.07 +/- 0.98 0.003% * 0.3812% (0.84 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 106 13.97 +/- 1.08 0.003% * 0.3314% (0.73 0.02 0.02) = 0.000% HB3 MET 92 - QG LYS+ 81 12.10 +/- 0.88 0.007% * 0.0839% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG2 LYS+ 33 13.00 +/- 1.44 0.005% * 0.1039% (0.23 0.02 0.02) = 0.000% HB2 LEU 73 - QG LYS+ 81 12.64 +/- 0.42 0.005% * 0.0950% (0.21 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 106 15.92 +/- 0.86 0.001% * 0.1876% (0.41 0.02 0.02) = 0.000% T QD LYS+ 106 - QG LYS+ 81 14.93 +/- 1.30 0.002% * 0.1004% (0.22 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 33 18.15 +/- 1.65 0.001% * 0.2768% (0.61 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 106 17.03 +/- 0.69 0.001% * 0.2046% (0.45 0.02 0.02) = 0.000% HG3 PRO 93 - QG LYS+ 81 13.09 +/- 0.64 0.004% * 0.0413% (0.09 0.02 0.02) = 0.000% QG1 ILE 56 - QG LYS+ 81 14.77 +/- 0.53 0.002% * 0.0489% (0.11 0.02 0.02) = 0.000% QD LYS+ 102 - HG2 LYS+ 33 16.37 +/- 1.20 0.001% * 0.0690% (0.15 0.02 0.02) = 0.000% QG1 ILE 56 - HG2 LYS+ 33 20.80 +/- 0.92 0.000% * 0.1347% (0.30 0.02 0.02) = 0.000% HD2 LYS+ 111 - QG LYS+ 81 19.81 +/- 1.33 0.000% * 0.0729% (0.16 0.02 0.02) = 0.000% T QD LYS+ 99 - QG LYS+ 81 21.16 +/- 0.51 0.000% * 0.1002% (0.22 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 33 25.83 +/- 0.91 0.000% * 0.2312% (0.51 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 33 24.12 +/- 1.83 0.000% * 0.1241% (0.27 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 33 24.55 +/- 0.89 0.000% * 0.1138% (0.25 0.02 0.02) = 0.000% QD LYS+ 102 - QG LYS+ 81 19.66 +/- 1.04 0.000% * 0.0250% (0.05 0.02 0.02) = 0.000% HB3 LYS+ 99 - QG LYS+ 81 21.89 +/- 0.71 0.000% * 0.0377% (0.08 0.02 0.02) = 0.000% HD2 LYS+ 111 - HG2 LYS+ 33 30.05 +/- 1.56 0.000% * 0.2010% (0.44 0.02 0.02) = 0.000% HB2 LEU 123 - QG LYS+ 81 28.22 +/- 0.85 0.000% * 0.0450% (0.10 0.02 0.02) = 0.000% Distance limit 2.64 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 = 4.17, residual support = 130.0: * O T QE LYS+ 106 - HG2 LYS+ 106 2.41 +/- 0.23 98.368% * 97.4810% (1.00 4.17 130.04) = 99.995% kept HB2 PHE 97 - HG2 LYS+ 106 5.35 +/- 0.76 1.434% * 0.3398% (0.73 0.02 12.89) = 0.005% HB2 ASN 35 - HG2 LYS+ 33 7.42 +/- 0.53 0.151% * 0.0384% (0.08 0.02 0.65) = 0.000% HB3 TRP 27 - HG2 LYS+ 33 11.17 +/- 0.39 0.012% * 0.1950% (0.42 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 106 13.88 +/- 1.33 0.004% * 0.4427% (0.95 0.02 0.02) = 0.000% HB3 TRP 27 - QG LYS+ 81 10.15 +/- 0.48 0.022% * 0.0707% (0.15 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 106 16.53 +/- 1.85 0.001% * 0.3215% (0.69 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 33 16.47 +/- 1.38 0.001% * 0.2061% (0.44 0.02 0.02) = 0.000% T QE LYS+ 106 - QG LYS+ 81 14.86 +/- 1.58 0.003% * 0.1030% (0.22 0.02 0.02) = 0.000% HB3 PHE 60 - HG2 LYS+ 33 17.61 +/- 0.96 0.001% * 0.2685% (0.57 0.02 0.02) = 0.000% T QE LYS+ 106 - HG2 LYS+ 33 19.09 +/- 1.62 0.001% * 0.2838% (0.61 0.02 0.02) = 0.000% HB3 PHE 60 - QG LYS+ 81 16.01 +/- 0.48 0.001% * 0.0974% (0.21 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 17.67 +/- 1.28 0.001% * 0.0633% (0.14 0.02 0.02) = 0.000% HB2 PHE 97 - QG LYS+ 81 18.44 +/- 0.46 0.001% * 0.0748% (0.16 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 20.48 +/- 0.63 0.000% * 0.0139% (0.03 0.02 0.02) = 0.000% Distance limit 3.95 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 = 130.0: * T HA LYS+ 106 - QD LYS+ 106 4.09 +/- 0.22 99.754% * 99.6626% (0.99 4.80 130.04) = 99.999% kept T HA LYS+ 106 - QD LYS+ 99 11.23 +/- 0.32 0.246% * 0.3374% (0.81 0.02 0.02) = 0.001% Distance limit 4.97 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 = 4.87, residual support = 130.0: * O T QB LYS+ 106 - QD LYS+ 106 2.33 +/- 0.18 95.037% * 93.8204% (0.99 4.87 130.04) = 99.984% kept HB ILE 103 - QD LYS+ 106 4.32 +/- 0.77 3.589% * 0.3084% (0.79 0.02 0.02) = 0.012% HB3 LYS+ 38 - QD LYS+ 99 5.85 +/- 0.85 0.921% * 0.1897% (0.49 0.02 0.02) = 0.002% HB3 ASP- 105 - QD LYS+ 106 6.50 +/- 0.48 0.325% * 0.3341% (0.86 0.02 20.40) = 0.001% HB3 ASP- 105 - QD LYS+ 99 8.35 +/- 0.36 0.052% * 0.2714% (0.70 0.02 0.02) = 0.000% HB ILE 103 - QD LYS+ 99 9.70 +/- 0.35 0.020% * 0.2505% (0.64 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 99 11.52 +/- 1.84 0.015% * 0.2391% (0.62 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 99 10.89 +/- 0.65 0.010% * 0.2959% (0.76 0.02 0.02) = 0.000% T QB LYS+ 106 - QD LYS+ 99 11.04 +/- 0.42 0.009% * 0.3128% (0.81 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 106 13.11 +/- 1.18 0.004% * 0.3775% (0.97 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 106 14.80 +/- 1.22 0.002% * 0.3843% (0.99 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 106 14.46 +/- 0.73 0.002% * 0.2943% (0.76 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 99 12.71 +/- 0.54 0.004% * 0.1286% (0.33 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 106 12.77 +/- 0.84 0.004% * 0.1071% (0.28 0.02 0.02) = 0.000% QB LYS+ 33 - QD LYS+ 106 16.53 +/- 1.09 0.001% * 0.3643% (0.94 0.02 0.02) = 0.000% HB3 GLN 30 - QD LYS+ 106 15.35 +/- 1.49 0.002% * 0.1583% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD LYS+ 106 16.94 +/- 0.99 0.001% * 0.2336% (0.60 0.02 0.02) = 0.000% HG3 PRO 68 - QD LYS+ 106 20.17 +/- 1.65 0.000% * 0.2943% (0.76 0.02 0.02) = 0.000% T HB ILE 56 - QD LYS+ 99 20.17 +/- 0.49 0.000% * 0.2391% (0.62 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 106 21.90 +/- 1.09 0.000% * 0.3217% (0.83 0.02 0.02) = 0.000% QB LYS+ 81 - QD LYS+ 99 21.40 +/- 0.43 0.000% * 0.3121% (0.80 0.02 0.02) = 0.000% HB3 GLN 90 - QD LYS+ 99 22.57 +/- 0.61 0.000% * 0.3066% (0.79 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 106 18.25 +/- 0.71 0.001% * 0.0594% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - QD LYS+ 99 19.15 +/- 0.58 0.000% * 0.0483% (0.12 0.02 0.02) = 0.000% HB2 MET 92 - QD LYS+ 99 22.05 +/- 0.50 0.000% * 0.0870% (0.22 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD LYS+ 99 27.01 +/- 0.61 0.000% * 0.2613% (0.67 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 1333 (1.56, 1.70, 30.09 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 4.17, residual support = 130.0: * O T HG2 LYS+ 106 - QD LYS+ 106 2.40 +/- 0.09 99.959% * 97.8435% (0.99 4.17 130.04) = 100.000% kept T HG2 LYS+ 106 - QD LYS+ 99 11.43 +/- 0.55 0.009% * 0.3816% (0.81 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 99 11.90 +/- 1.30 0.009% * 0.2916% (0.62 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 106 10.64 +/- 1.02 0.018% * 0.0725% (0.15 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 106 14.93 +/- 1.30 0.002% * 0.4656% (0.98 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QD LYS+ 106 18.15 +/- 1.65 0.001% * 0.3590% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 106 15.53 +/- 1.30 0.002% * 0.0823% (0.17 0.02 0.02) = 0.000% T QG LYS+ 81 - QD LYS+ 99 21.16 +/- 0.51 0.000% * 0.3782% (0.80 0.02 0.02) = 0.000% HD3 LYS+ 74 - QD LYS+ 99 18.00 +/- 0.59 0.001% * 0.0668% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD LYS+ 99 18.70 +/- 0.42 0.000% * 0.0589% (0.12 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 = 3.0, residual support = 130.0: * O T QE LYS+ 106 - QD LYS+ 106 2.10 +/- 0.03 99.748% * 96.5668% (0.99 3.00 130.04) = 99.999% kept HB2 PHE 97 - QD LYS+ 106 6.01 +/- 0.34 0.190% * 0.4675% (0.72 0.02 12.89) = 0.001% HB2 PHE 97 - QD LYS+ 99 7.67 +/- 0.40 0.044% * 0.3797% (0.58 0.02 0.02) = 0.000% T QE LYS+ 106 - QD LYS+ 99 11.75 +/- 0.74 0.004% * 0.5230% (0.81 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 106 13.34 +/- 0.93 0.002% * 0.6090% (0.94 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 99 10.09 +/- 0.65 0.009% * 0.0708% (0.11 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 106 14.47 +/- 1.70 0.001% * 0.4422% (0.68 0.02 0.02) = 0.000% HB3 PHE 60 - QD LYS+ 99 14.87 +/- 0.65 0.001% * 0.4947% (0.76 0.02 0.02) = 0.000% HB3 TRP 27 - QD LYS+ 99 15.99 +/- 0.52 0.001% * 0.3592% (0.55 0.02 0.02) = 0.000% HB2 ASN 35 - QD LYS+ 106 15.65 +/- 1.20 0.001% * 0.0871% (0.13 0.02 0.02) = 0.000% Distance limit 2.87 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 = 4.8, residual support = 130.0: * T HA LYS+ 106 - QE LYS+ 106 4.46 +/- 0.53 100.000% *100.0000% (1.00 4.80 130.04) = 100.000% kept Distance limit 5.50 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 = 1.0, support = 4.87, residual support = 130.0: * T QB LYS+ 106 - QE LYS+ 106 2.34 +/- 0.42 92.960% * 96.6647% (1.00 4.87 130.04) = 99.975% kept HB ILE 103 - QE LYS+ 106 5.22 +/- 1.11 6.845% * 0.3177% (0.80 0.02 0.02) = 0.024% T HB3 ASP- 105 - QE LYS+ 106 7.14 +/- 0.33 0.178% * 0.3442% (0.87 0.02 20.40) = 0.001% HB3 GLN 90 - QE LYS+ 106 12.72 +/- 1.57 0.004% * 0.3889% (0.98 0.02 0.02) = 0.000% QB LYS+ 81 - QE LYS+ 106 14.70 +/- 1.46 0.002% * 0.3959% (1.00 0.02 0.02) = 0.000% HB ILE 56 - QE LYS+ 106 14.23 +/- 1.24 0.002% * 0.3032% (0.76 0.02 0.02) = 0.000% HB2 MET 92 - QE LYS+ 106 12.25 +/- 1.53 0.005% * 0.1103% (0.28 0.02 0.02) = 0.000% QB LYS+ 33 - QE LYS+ 106 17.38 +/- 1.18 0.001% * 0.3753% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 38 - QE LYS+ 106 17.97 +/- 1.37 0.001% * 0.2407% (0.61 0.02 0.02) = 0.000% HB3 GLN 30 - QE LYS+ 106 16.19 +/- 1.55 0.001% * 0.1631% (0.41 0.02 0.02) = 0.000% HG3 PRO 68 - QE LYS+ 106 20.95 +/- 1.53 0.000% * 0.3032% (0.76 0.02 0.02) = 0.000% HG2 ARG+ 54 - QE LYS+ 106 21.65 +/- 1.61 0.000% * 0.3314% (0.84 0.02 0.02) = 0.000% HB3 PRO 58 - QE LYS+ 106 18.37 +/- 0.99 0.000% * 0.0612% (0.15 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 1339 (1.56, 2.98, 42.19 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.17, residual support = 130.0: * O T HG2 LYS+ 106 - QE LYS+ 106 2.41 +/- 0.23 99.971% * 99.0090% (1.00 4.17 130.04) = 100.000% kept HB3 LYS+ 111 - QE LYS+ 106 10.13 +/- 1.03 0.024% * 0.0733% (0.15 0.02 0.02) = 0.000% T QG LYS+ 81 - QE LYS+ 106 14.86 +/- 1.58 0.003% * 0.4711% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 33 - QE LYS+ 106 19.09 +/- 1.62 0.001% * 0.3633% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 74 - QE LYS+ 106 15.78 +/- 1.92 0.002% * 0.0832% (0.18 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.00 A, kept. Peak 1340 (1.70, 2.98, 42.19 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.0, residual support = 130.0: * O T QD LYS+ 106 - QE LYS+ 106 2.10 +/- 0.03 99.941% * 96.5989% (0.99 3.00 130.04) = 100.000% kept QD LYS+ 102 - QE LYS+ 106 8.76 +/- 1.46 0.036% * 0.1286% (0.20 0.02 0.02) = 0.000% T QD LYS+ 99 - QE LYS+ 106 11.75 +/- 0.74 0.004% * 0.6483% (1.00 0.02 0.02) = 0.000% HB3 MET 92 - QE LYS+ 106 12.19 +/- 1.59 0.004% * 0.4966% (0.76 0.02 0.02) = 0.000% QG1 ILE 56 - QE LYS+ 106 11.43 +/- 0.99 0.005% * 0.3679% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 111 - QE LYS+ 106 12.44 +/- 1.42 0.003% * 0.4203% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE LYS+ 106 11.41 +/- 0.86 0.005% * 0.2913% (0.45 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 106 13.94 +/- 1.60 0.002% * 0.5827% (0.90 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 106 14.37 +/- 1.44 0.001% * 0.2216% (0.34 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 106 17.06 +/- 0.59 0.000% * 0.2439% (0.38 0.02 0.02) = 0.000% Distance limit 2.78 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 = 53.5: * O T HB VAL 107 - HA VAL 107 2.91 +/- 0.23 99.850% * 97.8083% (0.73 3.31 53.48) = 100.000% kept QE LYS+ 112 - HA VAL 107 10.44 +/- 0.45 0.051% * 0.2510% (0.31 0.02 0.02) = 0.000% HB2 GLN 116 - HA VAL 107 9.77 +/- 0.43 0.075% * 0.1101% (0.14 0.02 0.02) = 0.000% HB3 PHE 45 - HA VAL 107 12.09 +/- 0.31 0.021% * 0.2510% (0.31 0.02 0.02) = 0.000% QG GLU- 79 - HA VAL 107 19.96 +/- 0.93 0.001% * 0.6215% (0.76 0.02 0.02) = 0.000% QG GLN 32 - HA VAL 107 22.17 +/- 0.76 0.001% * 0.7972% (0.98 0.02 0.02) = 0.000% HB2 GLU- 100 - HA VAL 107 19.40 +/- 0.85 0.001% * 0.1609% (0.20 0.02 0.02) = 0.000% Distance limit 4.64 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 = 53.5: * O T HA VAL 107 - HB VAL 107 2.91 +/- 0.23 99.206% * 98.5159% (0.73 3.31 53.48) = 99.998% kept HA ALA 110 - HB VAL 107 6.71 +/- 0.39 0.763% * 0.1836% (0.22 0.02 0.02) = 0.001% HA ALA 91 - HB VAL 107 13.51 +/- 0.57 0.012% * 0.5740% (0.70 0.02 0.02) = 0.000% HA GLN 90 - HB VAL 107 13.86 +/- 0.62 0.010% * 0.1324% (0.16 0.02 0.02) = 0.000% HA TRP 27 - HB VAL 107 17.67 +/- 0.76 0.002% * 0.4763% (0.58 0.02 0.02) = 0.000% HA PRO 52 - HB VAL 107 14.12 +/- 0.32 0.008% * 0.1177% (0.14 0.02 0.02) = 0.000% Distance limit 3.89 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 = 60.5: * O T HB VAL 108 - HA VAL 108 3.02 +/- 0.00 99.793% * 96.7353% (1.00 3.30 60.49) = 99.999% kept HB2 PRO 93 - HA VAL 108 9.13 +/- 1.12 0.190% * 0.4697% (0.80 0.02 0.02) = 0.001% HB ILE 119 - HA VAL 108 13.95 +/- 0.53 0.011% * 0.5415% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA VAL 108 16.65 +/- 0.77 0.004% * 0.5814% (0.99 0.02 0.02) = 0.000% HB2 GLN 30 - HA VAL 108 20.62 +/- 0.87 0.001% * 0.5415% (0.92 0.02 0.02) = 0.000% HB3 GLU- 100 - HA VAL 108 22.25 +/- 0.54 0.001% * 0.5088% (0.87 0.02 0.02) = 0.000% HG3 GLN 30 - HA VAL 108 21.79 +/- 1.09 0.001% * 0.3794% (0.65 0.02 0.02) = 0.000% HB3 PRO 68 - HA VAL 108 24.75 +/- 0.95 0.000% * 0.1631% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - HA VAL 108 37.02 +/- 2.13 0.000% * 0.0794% (0.14 0.02 0.02) = 0.000% Distance limit 3.15 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 = 60.5: * O T QG1 VAL 108 - HA VAL 108 2.40 +/- 0.07 99.990% * 99.3017% (1.00 3.97 60.49) = 100.000% kept QD1 LEU 40 - HA VAL 108 13.07 +/- 0.35 0.004% * 0.1878% (0.38 0.02 0.02) = 0.000% HB3 LEU 63 - HA VAL 108 14.60 +/- 0.41 0.002% * 0.3238% (0.65 0.02 0.02) = 0.000% QG1 VAL 18 - HA VAL 108 13.92 +/- 0.77 0.003% * 0.0990% (0.20 0.02 0.02) = 0.000% QD2 LEU 67 - HA VAL 108 16.37 +/- 0.82 0.001% * 0.0876% (0.18 0.02 0.02) = 0.000% Distance limit 3.14 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 = 60.5: * O T QG2 VAL 108 - HA VAL 108 2.39 +/- 0.11 99.980% * 98.7625% (1.00 3.30 60.49) = 100.000% kept QD1 ILE 119 - HA VAL 108 11.30 +/- 0.43 0.010% * 0.4349% (0.73 0.02 0.02) = 0.000% HB2 LEU 104 - HA VAL 108 13.67 +/- 0.22 0.003% * 0.5779% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 112 - HA VAL 108 12.06 +/- 0.61 0.007% * 0.2248% (0.38 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 1350 (4.56, 2.05, 32.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 3.3, residual support = 60.5: * O T HA VAL 108 - HB VAL 108 3.02 +/- 0.00 97.824% * 98.9038% (1.00 3.30 60.49) = 99.996% kept HA1 GLY 109 - HB VAL 108 5.73 +/- 0.22 2.164% * 0.1851% (0.31 0.02 7.40) = 0.004% HA ALA 47 - HB VAL 108 15.82 +/- 0.63 0.005% * 0.5878% (0.98 0.02 0.02) = 0.000% HA CYS 50 - HB VAL 108 15.62 +/- 0.60 0.005% * 0.2046% (0.34 0.02 0.02) = 0.000% HA TRP 49 - HB VAL 108 20.02 +/- 0.58 0.001% * 0.1187% (0.20 0.02 0.02) = 0.000% Distance limit 3.54 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 = 60.5: * O T QG1 VAL 108 - HB VAL 108 2.12 +/- 0.02 99.997% * 99.1953% (1.00 3.44 60.49) = 100.000% kept QD1 LEU 40 - HB VAL 108 14.26 +/- 0.28 0.001% * 0.2165% (0.38 0.02 0.02) = 0.000% HB3 LEU 63 - HB VAL 108 15.96 +/- 0.55 0.001% * 0.3731% (0.65 0.02 0.02) = 0.000% QG1 VAL 18 - HB VAL 108 15.80 +/- 0.44 0.001% * 0.1141% (0.20 0.02 0.02) = 0.000% QD2 LEU 67 - HB VAL 108 17.35 +/- 1.34 0.000% * 0.1010% (0.18 0.02 0.02) = 0.000% Distance limit 2.86 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 = 60.5: * O T QG2 VAL 108 - HB VAL 108 2.11 +/- 0.01 99.989% * 98.6410% (1.00 3.00 60.49) = 100.000% kept T QD1 ILE 119 - HB VAL 108 11.59 +/- 0.58 0.004% * 0.4775% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 108 11.37 +/- 1.49 0.006% * 0.2468% (0.38 0.02 0.02) = 0.000% HB2 LEU 104 - HB VAL 108 14.92 +/- 0.42 0.001% * 0.6346% (0.97 0.02 0.02) = 0.000% Distance limit 2.89 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 = 1.0, support = 3.97, residual support = 60.5: * O T HA VAL 108 - QG1 VAL 108 2.40 +/- 0.07 94.778% * 99.0872% (1.00 3.97 60.49) = 99.991% kept HA1 GLY 109 - QG1 VAL 108 3.97 +/- 0.34 5.208% * 0.1541% (0.31 0.02 7.40) = 0.009% HA ALA 47 - QG1 VAL 108 11.98 +/- 0.84 0.007% * 0.4895% (0.98 0.02 0.02) = 0.000% HA CYS 50 - QG1 VAL 108 12.18 +/- 0.77 0.006% * 0.1703% (0.34 0.02 0.02) = 0.000% HA TRP 49 - QG1 VAL 108 15.58 +/- 0.72 0.001% * 0.0988% (0.20 0.02 0.02) = 0.000% Distance limit 3.06 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 = 60.5: * O T HB VAL 108 - QG1 VAL 108 2.12 +/- 0.02 99.968% * 96.8654% (1.00 3.44 60.49) = 100.000% kept HB2 PRO 93 - QG1 VAL 108 8.63 +/- 0.87 0.028% * 0.4510% (0.80 0.02 0.02) = 0.000% HB ILE 119 - QG1 VAL 108 13.21 +/- 0.53 0.002% * 0.5199% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG1 VAL 108 13.98 +/- 0.46 0.001% * 0.5582% (0.99 0.02 0.02) = 0.000% HB2 GLN 30 - QG1 VAL 108 19.29 +/- 1.03 0.000% * 0.5199% (0.92 0.02 0.02) = 0.000% HB3 GLU- 100 - QG1 VAL 108 20.54 +/- 0.65 0.000% * 0.4885% (0.87 0.02 0.02) = 0.000% HG3 GLN 30 - QG1 VAL 108 20.18 +/- 1.24 0.000% * 0.3643% (0.65 0.02 0.02) = 0.000% HB3 PRO 68 - QG1 VAL 108 22.88 +/- 0.77 0.000% * 0.1566% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 108 33.00 +/- 1.87 0.000% * 0.0762% (0.14 0.02 0.02) = 0.000% Distance limit 2.95 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 = 60.5: * O T QG2 VAL 108 - QG1 VAL 108 2.03 +/- 0.07 99.987% * 98.8128% (1.00 3.44 60.49) = 100.000% kept QD1 ILE 119 - QG1 VAL 108 10.78 +/- 0.27 0.005% * 0.4172% (0.73 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 108 10.38 +/- 0.96 0.007% * 0.2156% (0.38 0.02 0.02) = 0.000% HB2 LEU 104 - QG1 VAL 108 13.50 +/- 0.40 0.001% * 0.5544% (0.97 0.02 0.02) = 0.000% Distance limit 3.37 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 = 1.0, support = 3.3, residual support = 60.5: * O T HA VAL 108 - QG2 VAL 108 2.39 +/- 0.11 99.515% * 98.9038% (1.00 3.30 60.49) = 99.999% kept HA1 GLY 109 - QG2 VAL 108 5.85 +/- 0.10 0.478% * 0.1851% (0.31 0.02 7.40) = 0.001% HA ALA 47 - QG2 VAL 108 13.58 +/- 0.97 0.004% * 0.5878% (0.98 0.02 0.02) = 0.000% HA CYS 50 - QG2 VAL 108 13.96 +/- 0.83 0.003% * 0.2046% (0.34 0.02 0.02) = 0.000% HA TRP 49 - QG2 VAL 108 17.58 +/- 0.78 0.001% * 0.1187% (0.20 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 0 structures by 0.00 A, kept. Peak 1359 (2.05, 1.03, 20.80 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 3.0, residual support = 60.5: * O T HB VAL 108 - QG2 VAL 108 2.11 +/- 0.01 99.984% * 96.4222% (1.00 3.00 60.49) = 100.000% kept HB2 PRO 93 - QG2 VAL 108 9.94 +/- 0.92 0.011% * 0.5147% (0.80 0.02 0.02) = 0.000% T HB ILE 119 - QG2 VAL 108 12.17 +/- 0.60 0.003% * 0.5934% (0.92 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 VAL 108 15.72 +/- 0.41 0.001% * 0.6371% (0.99 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 108 18.39 +/- 1.30 0.000% * 0.5934% (0.92 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 108 18.52 +/- 0.88 0.000% * 0.5576% (0.87 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 108 19.48 +/- 1.53 0.000% * 0.4158% (0.65 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 108 21.69 +/- 0.94 0.000% * 0.1787% (0.28 0.02 0.02) = 0.000% HG2 MET 11 - QG2 VAL 108 32.32 +/- 1.88 0.000% * 0.0870% (0.14 0.02 0.02) = 0.000% Distance limit 2.92 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 = 60.5: * O T QG1 VAL 108 - QG2 VAL 108 2.03 +/- 0.07 99.993% * 99.1953% (1.00 3.44 60.49) = 100.000% kept QD1 LEU 40 - QG2 VAL 108 11.35 +/- 0.44 0.003% * 0.2165% (0.38 0.02 0.02) = 0.000% HB3 LEU 63 - QG2 VAL 108 13.32 +/- 0.42 0.001% * 0.3731% (0.65 0.02 0.02) = 0.000% QG1 VAL 18 - QG2 VAL 108 13.18 +/- 0.82 0.001% * 0.1141% (0.20 0.02 0.02) = 0.000% QD2 LEU 67 - QG2 VAL 108 14.31 +/- 0.83 0.001% * 0.1010% (0.18 0.02 0.02) = 0.000% Distance limit 2.75 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 = 9.36: * O T HA2 GLY 109 - HA1 GLY 109 1.75 +/- 0.00 99.997% * 96.7677% (1.00 2.00 9.36) = 100.000% kept HA ALA 84 - HA1 GLY 109 11.71 +/- 0.98 0.001% * 0.9154% (0.95 0.02 0.02) = 0.000% HA THR 118 - HA1 GLY 109 13.46 +/- 0.43 0.000% * 0.8394% (0.87 0.02 0.02) = 0.000% T HB2 TRP 49 - HA1 GLY 109 13.79 +/- 0.51 0.000% * 0.7749% (0.80 0.02 0.02) = 0.000% HA ILE 119 - HA1 GLY 109 14.59 +/- 0.43 0.000% * 0.7027% (0.73 0.02 0.02) = 0.000% Distance limit 3.00 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 = 9.36: * O T HA1 GLY 109 - HA2 GLY 109 1.75 +/- 0.00 99.631% * 96.1496% (1.00 2.00 9.36) = 99.999% kept HA VAL 108 - HA2 GLY 109 4.46 +/- 0.05 0.366% * 0.2968% (0.31 0.02 7.40) = 0.001% T HA CYS 50 - HA2 GLY 109 11.29 +/- 0.64 0.001% * 0.9594% (1.00 0.02 0.02) = 0.000% HA ALA 47 - HA2 GLY 109 11.89 +/- 1.03 0.001% * 0.3953% (0.41 0.02 0.02) = 0.000% T HA TRP 49 - HA2 GLY 109 15.54 +/- 0.66 0.000% * 0.9279% (0.97 0.02 0.02) = 0.000% HA CYS 21 - HA2 GLY 109 20.88 +/- 0.90 0.000% * 0.8031% (0.84 0.02 0.02) = 0.000% HA LYS+ 102 - HA2 GLY 109 20.42 +/- 0.49 0.000% * 0.4680% (0.49 0.02 0.02) = 0.000% Distance limit 2.83 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 = 9.57: * O T QB ALA 110 - HA ALA 110 2.13 +/- 0.02 99.988% * 90.3368% (1.00 1.31 9.57) = 100.000% kept T QB ALA 61 - HA ALA 110 10.42 +/- 0.21 0.007% * 1.2765% (0.92 0.02 0.02) = 0.000% QG LYS+ 66 - HA ALA 110 14.86 +/- 0.67 0.001% * 0.8387% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA ALA 110 14.90 +/- 0.44 0.001% * 0.6731% (0.49 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 110 15.59 +/- 1.30 0.001% * 0.7275% (0.53 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 110 18.23 +/- 1.05 0.000% * 1.3797% (1.00 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 110 17.85 +/- 1.32 0.000% * 0.9498% (0.69 0.02 0.02) = 0.000% HB3 LEU 67 - HA ALA 110 18.19 +/- 0.66 0.000% * 1.1072% (0.80 0.02 0.02) = 0.000% HG LEU 73 - HA ALA 110 17.23 +/- 0.58 0.000% * 0.5685% (0.41 0.02 0.02) = 0.000% QB LEU 98 - HA ALA 110 16.22 +/- 0.46 0.001% * 0.3448% (0.25 0.02 0.02) = 0.000% HG12 ILE 19 - HA ALA 110 20.79 +/- 0.69 0.000% * 1.3706% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 110 23.24 +/- 1.59 0.000% * 0.4268% (0.31 0.02 0.02) = 0.000% Distance limit 2.86 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 = 9.57: * O T HA ALA 110 - QB ALA 110 2.13 +/- 0.02 99.194% * 92.4698% (1.00 1.31 9.57) = 99.990% kept HA PHE 55 - QB ALA 110 5.15 +/- 0.68 0.711% * 1.2278% (0.87 0.02 0.47) = 0.010% HA VAL 107 - QB ALA 110 8.43 +/- 0.16 0.026% * 0.4369% (0.31 0.02 0.02) = 0.000% HA PHE 55 - QB ALA 61 9.70 +/- 0.24 0.011% * 0.9086% (0.64 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 110 10.57 +/- 0.67 0.007% * 1.3874% (0.98 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 110 8.27 +/- 0.65 0.033% * 0.2801% (0.20 0.02 0.02) = 0.000% T HA ALA 110 - QB ALA 61 10.42 +/- 0.21 0.007% * 1.0474% (0.74 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 61 11.00 +/- 0.23 0.005% * 0.2912% (0.21 0.02 0.02) = 0.000% HA VAL 42 - QB ALA 110 13.02 +/- 0.49 0.002% * 0.3935% (0.28 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 61 16.07 +/- 0.86 0.001% * 1.0267% (0.73 0.02 0.02) = 0.000% HA VAL 107 - QB ALA 61 13.64 +/- 0.23 0.001% * 0.3233% (0.23 0.02 0.02) = 0.000% HA ALA 91 - QB ALA 61 15.93 +/- 0.44 0.001% * 0.2073% (0.15 0.02 0.02) = 0.000% Distance limit 2.84 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 = 313.3: * O T HB2 LYS+ 111 - HA LYS+ 111 2.60 +/- 0.15 98.488% * 98.4171% (1.00 7.98 313.33) = 99.998% kept QB GLU- 114 - HA LYS+ 111 5.84 +/- 0.59 1.497% * 0.1396% (0.57 0.02 4.88) = 0.002% HB ILE 119 - HA LYS+ 111 11.50 +/- 0.45 0.014% * 0.0549% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 111 22.86 +/- 0.86 0.000% * 0.2443% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 111 24.90 +/- 0.67 0.000% * 0.2443% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - HA LYS+ 111 25.37 +/- 0.82 0.000% * 0.2138% (0.87 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 111 22.88 +/- 0.37 0.000% * 0.1200% (0.49 0.02 0.02) = 0.000% HG2 PRO 68 - HA LYS+ 111 24.33 +/- 1.15 0.000% * 0.1014% (0.41 0.02 0.02) = 0.000% T HG3 GLN 30 - HA LYS+ 111 26.38 +/- 0.62 0.000% * 0.1200% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 111 30.74 +/- 0.59 0.000% * 0.2211% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HA LYS+ 111 25.35 +/- 0.55 0.000% * 0.0549% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HA LYS+ 111 27.77 +/- 0.51 0.000% * 0.0685% (0.28 0.02 0.02) = 0.000% Distance limit 3.54 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 = 313.3: * O T HG2 LYS+ 111 - HA LYS+ 111 3.61 +/- 0.11 99.056% * 98.0045% (1.00 7.31 313.33) = 99.999% kept HB3 PRO 93 - HA LYS+ 111 8.38 +/- 0.41 0.719% * 0.0828% (0.31 0.02 0.02) = 0.001% HB3 ASP- 44 - HA LYS+ 111 13.09 +/- 0.59 0.046% * 0.1948% (0.73 0.02 0.02) = 0.000% HB2 LEU 63 - HA LYS+ 111 14.36 +/- 0.53 0.026% * 0.2240% (0.84 0.02 0.02) = 0.000% QB ALA 88 - HA LYS+ 111 13.37 +/- 0.56 0.040% * 0.1202% (0.45 0.02 0.02) = 0.000% QG2 THR 77 - HA LYS+ 111 11.94 +/- 0.50 0.080% * 0.0414% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 111 15.06 +/- 0.49 0.019% * 0.0915% (0.34 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 111 19.31 +/- 0.69 0.004% * 0.1518% (0.57 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 111 18.60 +/- 0.77 0.005% * 0.1202% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HA LYS+ 111 21.98 +/- 1.06 0.002% * 0.2476% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA LYS+ 111 24.37 +/- 0.35 0.001% * 0.2405% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - HA LYS+ 111 26.69 +/- 0.59 0.001% * 0.2658% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA LYS+ 111 30.60 +/- 0.51 0.000% * 0.2148% (0.80 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 1 structures by 0.06 A, kept. Peak 1373 (1.22, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 313.3: * O T HG3 LYS+ 111 - HA LYS+ 111 2.39 +/- 0.20 99.337% * 99.1487% (1.00 7.31 313.33) = 99.999% kept HD2 LYS+ 112 - HA LYS+ 111 6.75 +/- 0.95 0.660% * 0.1017% (0.38 0.02 25.63) = 0.001% HG12 ILE 89 - HA LYS+ 111 15.04 +/- 0.76 0.002% * 0.2687% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HA LYS+ 111 17.05 +/- 0.66 0.001% * 0.1017% (0.38 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 111 23.86 +/- 0.79 0.000% * 0.1215% (0.45 0.02 0.02) = 0.000% HG LEU 71 - HA LYS+ 111 24.74 +/- 0.55 0.000% * 0.1115% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA LYS+ 111 24.07 +/- 0.52 0.000% * 0.0925% (0.34 0.02 0.02) = 0.000% HG13 ILE 19 - HA LYS+ 111 24.62 +/- 0.57 0.000% * 0.0537% (0.20 0.02 0.02) = 0.000% Distance limit 4.39 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 = 313.3: * T HD2 LYS+ 111 - HA LYS+ 111 3.12 +/- 0.44 99.224% * 97.9786% (1.00 6.21 313.33) = 99.998% kept HB3 MET 92 - HA LYS+ 111 8.15 +/- 0.94 0.426% * 0.3095% (0.98 0.02 0.02) = 0.001% HG3 PRO 93 - HA LYS+ 111 8.74 +/- 0.37 0.314% * 0.2739% (0.87 0.02 0.02) = 0.001% QD LYS+ 106 - HA LYS+ 111 13.17 +/- 0.99 0.023% * 0.2293% (0.73 0.02 0.02) = 0.000% HB2 LEU 123 - HA LYS+ 111 17.55 +/- 0.46 0.004% * 0.2832% (0.90 0.02 0.02) = 0.000% HB2 LEU 73 - HA LYS+ 111 20.02 +/- 0.44 0.002% * 0.2832% (0.90 0.02 0.02) = 0.000% QD LYS+ 99 - HA LYS+ 111 20.63 +/- 0.36 0.002% * 0.2169% (0.69 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 111 21.69 +/- 1.36 0.001% * 0.2169% (0.69 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 19.08 +/- 0.78 0.003% * 0.0487% (0.15 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 22.08 +/- 0.63 0.001% * 0.0625% (0.20 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 111 27.86 +/- 0.55 0.000% * 0.0975% (0.31 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 1375 (1.64, 4.53, 54.74 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 313.3: * T HD3 LYS+ 111 - HA LYS+ 111 4.14 +/- 0.17 99.406% * 98.6169% (1.00 6.21 313.33) = 99.998% kept QB ALA 57 - HA LYS+ 111 10.16 +/- 0.16 0.470% * 0.3171% (1.00 0.02 0.02) = 0.002% HD2 LYS+ 74 - HA LYS+ 111 16.00 +/- 0.64 0.032% * 0.2654% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA LYS+ 111 14.36 +/- 0.73 0.062% * 0.0884% (0.28 0.02 0.02) = 0.000% HB3 LEU 123 - HA LYS+ 111 18.54 +/- 0.84 0.013% * 0.2850% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - HA LYS+ 111 19.08 +/- 0.78 0.011% * 0.0792% (0.25 0.02 0.02) = 0.000% T QD LYS+ 33 - HA LYS+ 111 26.93 +/- 1.23 0.001% * 0.2850% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 111 22.08 +/- 0.63 0.005% * 0.0629% (0.20 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.07 A, kept. Peak 1376 (3.06, 4.53, 54.74 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 313.3: * T QE LYS+ 111 - HA LYS+ 111 2.66 +/- 0.51 99.985% * 99.4651% (1.00 5.62 313.33) = 100.000% kept HB2 PHE 45 - HA LYS+ 111 12.67 +/- 0.54 0.015% * 0.3346% (0.95 0.02 0.02) = 0.000% HB2 CYS 21 - HA LYS+ 111 22.02 +/- 0.52 0.000% * 0.2003% (0.57 0.02 0.02) = 0.000% Distance limit 3.65 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 = 313.3: * O T HA LYS+ 111 - HB2 LYS+ 111 2.60 +/- 0.15 99.987% * 99.7556% (1.00 7.98 313.33) = 100.000% kept HA PRO 52 - HB2 LYS+ 111 11.74 +/- 0.46 0.013% * 0.1616% (0.65 0.02 0.02) = 0.000% T HA LYS+ 111 - HG3 GLN 30 26.38 +/- 0.62 0.000% * 0.0502% (0.20 0.02 0.02) = 0.000% HA PRO 52 - HG3 GLN 30 25.80 +/- 0.64 0.000% * 0.0325% (0.13 0.02 0.02) = 0.000% Distance limit 3.28 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 = 313.3: * O T HG2 LYS+ 111 - HB2 LYS+ 111 2.74 +/- 0.09 99.018% * 97.5627% (1.00 7.31 313.33) = 99.999% kept HB2 LEU 31 - HG3 GLN 30 7.29 +/- 0.81 0.805% * 0.0531% (0.20 0.02 50.12) = 0.000% HB3 PRO 93 - HB2 LYS+ 111 9.40 +/- 0.68 0.070% * 0.0823% (0.31 0.02 0.02) = 0.000% QB ALA 88 - HB2 LYS+ 111 12.38 +/- 0.85 0.013% * 0.1196% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - HB2 LYS+ 111 13.35 +/- 0.56 0.008% * 0.1937% (0.73 0.02 0.02) = 0.000% HB2 LEU 63 - HB2 LYS+ 111 14.56 +/- 0.80 0.005% * 0.2228% (0.84 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 GLN 30 12.27 +/- 0.94 0.014% * 0.0495% (0.19 0.02 0.02) = 0.000% QG2 THR 77 - HB2 LYS+ 111 12.42 +/- 0.82 0.013% * 0.0412% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HB2 LYS+ 111 14.91 +/- 0.80 0.004% * 0.0910% (0.34 0.02 0.02) = 0.000% HG LEU 98 - HG3 GLN 30 12.84 +/- 1.18 0.012% * 0.0240% (0.09 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 GLN 30 13.55 +/- 0.67 0.007% * 0.0389% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 GLN 30 14.43 +/- 0.98 0.005% * 0.0481% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 GLN 30 14.48 +/- 0.70 0.005% * 0.0429% (0.16 0.02 0.02) = 0.000% HG LEU 98 - HB2 LYS+ 111 17.44 +/- 1.11 0.002% * 0.1196% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HB2 LYS+ 111 18.67 +/- 0.95 0.001% * 0.1510% (0.57 0.02 0.02) = 0.000% QB ALA 84 - HG3 GLN 30 13.45 +/- 0.80 0.008% * 0.0183% (0.07 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 GLN 30 15.88 +/- 0.69 0.003% * 0.0448% (0.17 0.02 0.02) = 0.000% HB3 LEU 80 - HB2 LYS+ 111 22.05 +/- 1.10 0.000% * 0.2463% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB2 LYS+ 111 23.14 +/- 0.74 0.000% * 0.2392% (0.90 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLN 30 17.44 +/- 0.70 0.002% * 0.0240% (0.09 0.02 0.02) = 0.000% HB2 LEU 31 - HB2 LYS+ 111 25.95 +/- 1.02 0.000% * 0.2644% (0.99 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLN 30 14.96 +/- 0.58 0.004% * 0.0083% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB2 LYS+ 111 29.47 +/- 0.98 0.000% * 0.2136% (0.80 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 GLN 30 19.37 +/- 0.72 0.001% * 0.0165% (0.06 0.02 0.02) = 0.000% QB ALA 124 - HG3 GLN 30 22.25 +/- 1.38 0.000% * 0.0304% (0.11 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 GLN 30 26.39 +/- 0.89 0.000% * 0.0536% (0.20 0.02 0.02) = 0.000% Distance limit 3.10 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 = 313.3: * O T HG3 LYS+ 111 - HB2 LYS+ 111 2.98 +/- 0.03 94.894% * 98.9214% (1.00 7.29 313.33) = 99.999% kept HG LEU 71 - HG3 GLN 30 6.09 +/- 1.30 3.192% * 0.0224% (0.08 0.02 0.02) = 0.001% HD2 LYS+ 112 - HB2 LYS+ 111 8.47 +/- 0.88 0.286% * 0.1019% (0.38 0.02 25.63) = 0.000% HB3 LEU 71 - HG3 GLN 30 7.41 +/- 0.80 0.506% * 0.0245% (0.09 0.02 0.02) = 0.000% HG13 ILE 19 - HG3 GLN 30 6.80 +/- 1.15 1.074% * 0.0108% (0.04 0.02 1.70) = 0.000% HG12 ILE 89 - HB2 LYS+ 111 14.28 +/- 1.09 0.009% * 0.2691% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG3 GLN 30 12.02 +/- 0.86 0.025% * 0.0205% (0.08 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HB2 LYS+ 111 17.74 +/- 0.96 0.002% * 0.1019% (0.38 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 GLN 30 17.17 +/- 0.90 0.003% * 0.0541% (0.20 0.02 0.02) = 0.000% HG3 LYS+ 99 - HG3 GLN 30 14.62 +/- 1.25 0.008% * 0.0186% (0.07 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 111 23.45 +/- 1.10 0.000% * 0.1217% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB2 LYS+ 111 22.83 +/- 0.86 0.000% * 0.0926% (0.34 0.02 0.02) = 0.000% T HG LEU 71 - HB2 LYS+ 111 24.45 +/- 0.82 0.000% * 0.1116% (0.41 0.02 0.02) = 0.000% T HG13 ILE 19 - HB2 LYS+ 111 24.99 +/- 0.76 0.000% * 0.0537% (0.20 0.02 0.02) = 0.000% T HG3 LYS+ 111 - HG3 GLN 30 26.63 +/- 0.83 0.000% * 0.0546% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG3 GLN 30 27.35 +/- 1.22 0.000% * 0.0205% (0.08 0.02 0.02) = 0.000% Distance limit 3.24 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 = 6.62, residual support = 313.3: * O T HD2 LYS+ 111 - HB2 LYS+ 111 2.57 +/- 0.66 98.986% * 97.6704% (1.00 6.62 313.33) = 99.999% kept HB2 LEU 73 - HG3 GLN 30 6.59 +/- 0.47 0.748% * 0.0532% (0.18 0.02 4.65) = 0.000% HB3 MET 92 - HB2 LYS+ 111 8.92 +/- 0.97 0.109% * 0.2894% (0.98 0.02 0.02) = 0.000% HG3 PRO 93 - HB2 LYS+ 111 10.24 +/- 0.66 0.072% * 0.2561% (0.87 0.02 0.02) = 0.000% QD LYS+ 106 - HB2 LYS+ 111 11.56 +/- 1.28 0.023% * 0.2144% (0.73 0.02 0.02) = 0.000% HB2 LEU 123 - HB2 LYS+ 111 16.94 +/- 0.74 0.003% * 0.2648% (0.90 0.02 0.02) = 0.000% QD LYS+ 99 - HG3 GLN 30 14.24 +/- 0.79 0.011% * 0.0408% (0.14 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 12.61 +/- 1.02 0.024% * 0.0117% (0.04 0.02 0.02) = 0.000% HB2 LEU 73 - HB2 LYS+ 111 19.97 +/- 0.78 0.001% * 0.2648% (0.90 0.02 0.02) = 0.000% QD LYS+ 99 - HB2 LYS+ 111 19.51 +/- 0.65 0.001% * 0.2028% (0.69 0.02 0.02) = 0.000% T QD LYS+ 102 - HB2 LYS+ 111 20.05 +/- 1.51 0.001% * 0.2028% (0.69 0.02 0.02) = 0.000% QD LYS+ 106 - HG3 GLN 30 17.50 +/- 1.72 0.004% * 0.0431% (0.15 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 GLN 30 14.68 +/- 0.98 0.008% * 0.0183% (0.06 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 GLN 30 17.60 +/- 0.90 0.002% * 0.0408% (0.14 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 19.89 +/- 0.79 0.001% * 0.0456% (0.15 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 21.75 +/- 0.94 0.001% * 0.0584% (0.20 0.02 0.02) = 0.000% T HG3 PRO 93 - HG3 GLN 30 21.32 +/- 0.72 0.001% * 0.0515% (0.17 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 15.89 +/- 1.41 0.003% * 0.0092% (0.03 0.02 0.02) = 0.000% HB3 MET 92 - HG3 GLN 30 22.69 +/- 0.79 0.001% * 0.0582% (0.20 0.02 0.02) = 0.000% T QD LYS+ 38 - HB2 LYS+ 111 26.78 +/- 0.89 0.000% * 0.0911% (0.31 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 GLN 30 25.10 +/- 1.07 0.000% * 0.0532% (0.18 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG3 GLN 30 28.11 +/- 1.28 0.000% * 0.0593% (0.20 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.08 A, kept. Peak 1382 (1.64, 2.02, 33.52 ppm): 16 chemical-shift based assignments, quality = 1.0, support = 6.62, residual support = 313.3: * O T HD3 LYS+ 111 - HB2 LYS+ 111 2.97 +/- 0.11 97.498% * 98.3857% (1.00 6.62 313.33) = 99.999% kept T QD LYS+ 33 - HG3 GLN 30 5.75 +/- 0.58 2.401% * 0.0536% (0.18 0.02 0.02) = 0.001% QB ALA 57 - HB2 LYS+ 111 11.62 +/- 0.29 0.028% * 0.2968% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 121 - HB2 LYS+ 111 13.14 +/- 1.11 0.015% * 0.0827% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 GLN 30 12.33 +/- 0.58 0.021% * 0.0499% (0.17 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB2 LYS+ 111 16.70 +/- 0.62 0.003% * 0.2484% (0.84 0.02 0.02) = 0.000% HB3 LEU 123 - HB2 LYS+ 111 18.01 +/- 1.06 0.002% * 0.2667% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HG3 GLN 30 12.61 +/- 1.02 0.019% * 0.0118% (0.04 0.02 0.02) = 0.000% QB ALA 57 - HG3 GLN 30 16.89 +/- 0.57 0.003% * 0.0596% (0.20 0.02 0.02) = 0.000% T QD LYS+ 65 - HB2 LYS+ 111 19.89 +/- 0.79 0.001% * 0.0742% (0.25 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 GLN 30 15.89 +/- 1.41 0.005% * 0.0149% (0.05 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LYS+ 111 26.60 +/- 1.28 0.000% * 0.2667% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HB2 LYS+ 111 21.75 +/- 0.94 0.001% * 0.0589% (0.20 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 GLN 30 25.60 +/- 1.16 0.000% * 0.0536% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 GLN 30 21.63 +/- 1.04 0.001% * 0.0166% (0.06 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 GLN 30 28.15 +/- 1.22 0.000% * 0.0598% (0.20 0.02 0.02) = 0.000% Distance limit 3.02 A violated in 0 structures by 0.02 A, kept. Peak 1383 (3.06, 2.02, 33.52 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.06, residual support = 313.3: * T QE LYS+ 111 - HB2 LYS+ 111 3.14 +/- 0.87 96.701% * 99.3382% (1.00 6.06 313.33) = 99.999% kept HB2 CYS 21 - HG3 GLN 30 6.54 +/- 0.80 3.233% * 0.0373% (0.11 0.02 0.02) = 0.001% HB2 PHE 45 - HB2 LYS+ 111 12.82 +/- 0.85 0.053% * 0.3104% (0.95 0.02 0.02) = 0.000% HB2 PHE 45 - HG3 GLN 30 15.86 +/- 0.65 0.011% * 0.0624% (0.19 0.02 0.02) = 0.000% HB2 CYS 21 - HB2 LYS+ 111 22.16 +/- 0.85 0.002% * 0.1858% (0.57 0.02 0.02) = 0.000% T QE LYS+ 111 - HG3 GLN 30 25.34 +/- 0.82 0.001% * 0.0659% (0.20 0.02 0.02) = 0.000% Distance limit 4.96 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 = 313.3: * O T HA LYS+ 111 - HG2 LYS+ 111 3.61 +/- 0.11 99.904% * 99.8233% (1.00 7.31 313.33) = 100.000% kept HA PRO 52 - HG2 LYS+ 111 11.64 +/- 0.93 0.096% * 0.1767% (0.65 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 2 structures by 0.10 A, kept. Peak 1385 (2.02, 1.33, 24.92 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 7.31, residual support = 313.3: * O T HB2 LYS+ 111 - HG2 LYS+ 111 2.74 +/- 0.09 93.115% * 98.2747% (1.00 7.31 313.33) = 99.989% kept QB GLU- 114 - HG2 LYS+ 111 4.85 +/- 0.85 6.875% * 0.1521% (0.57 0.02 4.88) = 0.011% HB ILE 119 - HG2 LYS+ 111 13.03 +/- 0.85 0.009% * 0.0598% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 LYS+ 111 24.41 +/- 0.91 0.000% * 0.2663% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 111 25.75 +/- 0.72 0.000% * 0.2663% (0.99 0.02 0.02) = 0.000% HB ILE 19 - HG2 LYS+ 111 23.46 +/- 0.54 0.000% * 0.1308% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 111 26.60 +/- 0.88 0.000% * 0.2331% (0.87 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 111 25.62 +/- 1.31 0.000% * 0.1105% (0.41 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 LYS+ 111 26.39 +/- 0.89 0.000% * 0.1308% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 111 30.13 +/- 0.92 0.000% * 0.2410% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 111 25.24 +/- 0.75 0.000% * 0.0598% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 111 26.62 +/- 0.56 0.000% * 0.0747% (0.28 0.02 0.02) = 0.000% Distance limit 3.33 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 = 313.3: * O T HG3 LYS+ 111 - HG2 LYS+ 111 1.75 +/- 0.00 99.995% * 99.1085% (1.00 6.98 313.33) = 100.000% kept HD2 LYS+ 112 - HG2 LYS+ 111 9.99 +/- 1.11 0.004% * 0.1065% (0.38 0.02 25.63) = 0.000% T HG12 ILE 89 - HG2 LYS+ 111 13.29 +/- 1.17 0.001% * 0.2814% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HG2 LYS+ 111 17.80 +/- 0.76 0.000% * 0.1065% (0.38 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 111 23.97 +/- 0.98 0.000% * 0.1273% (0.45 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG2 LYS+ 111 23.32 +/- 0.53 0.000% * 0.0968% (0.34 0.02 0.02) = 0.000% HG LEU 71 - HG2 LYS+ 111 24.96 +/- 0.55 0.000% * 0.1167% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - HG2 LYS+ 111 25.48 +/- 0.70 0.000% * 0.0562% (0.20 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 = 313.3: * O T HD2 LYS+ 111 - HG2 LYS+ 111 2.85 +/- 0.12 99.471% * 97.9786% (1.00 6.21 313.33) = 99.998% kept HB3 MET 92 - HG2 LYS+ 111 7.92 +/- 1.71 0.429% * 0.3095% (0.98 0.02 0.02) = 0.001% HG3 PRO 93 - HG2 LYS+ 111 10.12 +/- 0.85 0.057% * 0.2739% (0.87 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 111 11.19 +/- 1.07 0.038% * 0.2293% (0.73 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 111 18.59 +/- 1.03 0.001% * 0.2832% (0.90 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 111 20.05 +/- 0.78 0.001% * 0.2832% (0.90 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 111 19.90 +/- 1.46 0.001% * 0.2169% (0.69 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 111 20.08 +/- 0.49 0.001% * 0.2169% (0.69 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 20.97 +/- 1.03 0.001% * 0.0625% (0.20 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 20.99 +/- 0.67 0.001% * 0.0487% (0.15 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 111 27.19 +/- 0.78 0.000% * 0.0975% (0.31 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.01 A, kept. Peak 1389 (1.64, 1.33, 24.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 6.21, residual support = 313.3: * O T HD3 LYS+ 111 - HG2 LYS+ 111 2.29 +/- 0.03 99.992% * 98.6169% (1.00 6.21 313.33) = 100.000% kept QB ALA 57 - HG2 LYS+ 111 12.24 +/- 0.32 0.004% * 0.3171% (1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG2 LYS+ 111 16.91 +/- 1.11 0.001% * 0.2655% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 111 14.38 +/- 1.00 0.002% * 0.0884% (0.28 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 111 19.69 +/- 1.14 0.000% * 0.2850% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 111 20.99 +/- 0.67 0.000% * 0.0792% (0.25 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 111 26.90 +/- 1.16 0.000% * 0.2850% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 111 20.97 +/- 1.03 0.000% * 0.0629% (0.20 0.02 0.02) = 0.000% Distance limit 2.79 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 = 313.3: * O T QE LYS+ 111 - HG2 LYS+ 111 3.05 +/- 0.17 99.973% * 99.4651% (1.00 5.62 313.33) = 100.000% kept HB2 PHE 45 - HG2 LYS+ 111 12.29 +/- 1.04 0.026% * 0.3346% (0.95 0.02 0.02) = 0.000% HB2 CYS 21 - HG2 LYS+ 111 22.04 +/- 0.85 0.001% * 0.2003% (0.57 0.02 0.02) = 0.000% Distance limit 3.59 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 = 313.3: * O T HA LYS+ 111 - HG3 LYS+ 111 2.39 +/- 0.20 99.978% * 99.7755% (1.00 7.31 313.33) = 100.000% kept HA PRO 52 - HG3 LYS+ 111 10.29 +/- 1.17 0.018% * 0.1765% (0.65 0.02 0.02) = 0.000% HA PRO 52 - HG2 LYS+ 74 14.16 +/- 0.64 0.003% * 0.0189% (0.07 0.02 0.02) = 0.000% T HA LYS+ 111 - HG2 LYS+ 74 17.05 +/- 0.66 0.001% * 0.0292% (0.11 0.02 0.02) = 0.000% Distance limit 3.53 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 = 313.3: * O T HB2 LYS+ 111 - HG3 LYS+ 111 2.98 +/- 0.03 95.883% * 98.0584% (1.00 7.29 313.33) = 99.994% kept QB GLU- 114 - HG3 LYS+ 111 5.71 +/- 0.87 3.724% * 0.1524% (0.57 0.02 4.88) = 0.006% T HB ILE 19 - HG2 LYS+ 74 8.28 +/- 0.59 0.245% * 0.0140% (0.05 0.02 7.40) = 0.000% HB2 GLN 17 - HG2 LYS+ 74 10.74 +/- 0.94 0.055% * 0.0285% (0.11 0.02 0.02) = 0.000% HB ILE 119 - HG3 LYS+ 111 12.80 +/- 1.08 0.019% * 0.0599% (0.22 0.02 0.02) = 0.000% T HG3 GLN 30 - HG2 LYS+ 74 12.02 +/- 0.86 0.025% * 0.0140% (0.05 0.02 0.02) = 0.000% QB GLU- 15 - HG2 LYS+ 74 14.49 +/- 0.91 0.008% * 0.0285% (0.11 0.02 0.02) = 0.000% HB2 GLN 30 - HG2 LYS+ 74 12.18 +/- 0.73 0.023% * 0.0064% (0.02 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 LYS+ 74 16.00 +/- 0.52 0.004% * 0.0258% (0.10 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 LYS+ 111 23.95 +/- 0.87 0.000% * 0.2668% (0.99 0.02 0.02) = 0.000% QB GLU- 114 - HG2 LYS+ 74 15.89 +/- 0.74 0.004% * 0.0163% (0.06 0.02 0.02) = 0.000% T HB2 LYS+ 111 - HG2 LYS+ 74 17.74 +/- 0.96 0.002% * 0.0288% (0.11 0.02 0.02) = 0.000% QB GLU- 15 - HG3 LYS+ 111 25.68 +/- 0.73 0.000% * 0.2668% (0.99 0.02 0.02) = 0.000% T HB ILE 19 - HG3 LYS+ 111 23.42 +/- 0.49 0.000% * 0.1310% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 LYS+ 74 18.86 +/- 1.74 0.002% * 0.0250% (0.09 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 LYS+ 111 26.48 +/- 0.85 0.000% * 0.2335% (0.87 0.02 0.02) = 0.000% HG2 PRO 68 - HG3 LYS+ 111 25.49 +/- 1.31 0.000% * 0.1107% (0.41 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 LYS+ 111 26.63 +/- 0.83 0.000% * 0.1310% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 LYS+ 111 30.50 +/- 0.95 0.000% * 0.2414% (0.90 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 LYS+ 74 19.23 +/- 1.31 0.002% * 0.0118% (0.04 0.02 0.02) = 0.000% HB ILE 119 - HG2 LYS+ 74 17.71 +/- 0.91 0.002% * 0.0064% (0.02 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 LYS+ 111 25.57 +/- 0.69 0.000% * 0.0599% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 LYS+ 111 27.59 +/- 0.51 0.000% * 0.0748% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 LYS+ 74 22.10 +/- 1.13 0.001% * 0.0080% (0.03 0.02 0.02) = 0.000% Distance limit 3.49 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 = 313.3: * O T HG2 LYS+ 111 - HG3 LYS+ 111 1.75 +/- 0.00 99.855% * 97.6662% (1.00 6.98 313.33) = 100.000% kept HB3 ASP- 44 - HG2 LYS+ 74 6.07 +/- 0.68 0.077% * 0.0217% (0.08 0.02 6.01) = 0.000% HB3 PRO 93 - HG3 LYS+ 111 8.86 +/- 0.83 0.007% * 0.0863% (0.31 0.02 0.02) = 0.000% HB3 LEU 80 - HG2 LYS+ 74 9.23 +/- 1.56 0.007% * 0.0276% (0.10 0.02 0.02) = 0.000% QG2 THR 77 - HG2 LYS+ 74 6.81 +/- 0.79 0.035% * 0.0046% (0.02 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 111 12.23 +/- 0.83 0.001% * 0.1254% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 111 13.65 +/- 0.86 0.000% * 0.2032% (0.73 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 74 8.88 +/- 0.67 0.006% * 0.0102% (0.04 0.02 0.02) = 0.000% HB3 PRO 93 - HG2 LYS+ 74 8.90 +/- 0.79 0.007% * 0.0092% (0.03 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 111 11.63 +/- 1.04 0.001% * 0.0432% (0.15 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 111 15.44 +/- 0.61 0.000% * 0.2337% (0.84 0.02 0.02) = 0.000% HB2 LEU 63 - HG2 LYS+ 74 11.23 +/- 0.89 0.002% * 0.0250% (0.09 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 111 14.44 +/- 0.98 0.000% * 0.0954% (0.34 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 111 18.28 +/- 0.77 0.000% * 0.1254% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 111 21.62 +/- 1.48 0.000% * 0.2583% (0.92 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 111 20.13 +/- 0.98 0.000% * 0.1584% (0.57 0.02 0.02) = 0.000% HB2 LEU 31 - HG2 LYS+ 74 15.48 +/- 0.63 0.000% * 0.0296% (0.11 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 74 13.78 +/- 0.61 0.000% * 0.0134% (0.05 0.02 0.02) = 0.000% QB ALA 88 - HG2 LYS+ 74 13.76 +/- 0.45 0.000% * 0.0134% (0.05 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG3 LYS+ 111 24.43 +/- 0.47 0.000% * 0.2509% (0.90 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG2 LYS+ 74 17.80 +/- 0.76 0.000% * 0.0299% (0.11 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 111 26.46 +/- 0.65 0.000% * 0.2773% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HG2 LYS+ 74 19.54 +/- 1.02 0.000% * 0.0268% (0.10 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG3 LYS+ 111 30.65 +/- 0.56 0.000% * 0.2240% (0.80 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 74 21.83 +/- 1.08 0.000% * 0.0169% (0.06 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HG2 LYS+ 74 23.09 +/- 0.76 0.000% * 0.0239% (0.09 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 = 313.3: * O T HD2 LYS+ 111 - HG3 LYS+ 111 2.68 +/- 0.24 98.747% * 97.4041% (1.00 5.40 313.33) = 99.998% kept HB3 MET 92 - HG3 LYS+ 111 7.57 +/- 1.87 0.501% * 0.3537% (0.98 0.02 0.02) = 0.002% HG3 PRO 93 - HG3 LYS+ 111 9.23 +/- 1.02 0.078% * 0.3130% (0.87 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 LYS+ 74 6.64 +/- 0.40 0.557% * 0.0346% (0.10 0.02 39.05) = 0.000% T QD LYS+ 106 - HG3 LYS+ 111 12.43 +/- 0.98 0.014% * 0.2621% (0.73 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 74 10.08 +/- 0.76 0.046% * 0.0335% (0.09 0.02 0.02) = 0.000% HB3 MET 92 - HG2 LYS+ 74 12.52 +/- 0.98 0.011% * 0.0378% (0.10 0.02 0.02) = 0.000% HB2 LEU 123 - HG3 LYS+ 111 18.64 +/- 1.24 0.001% * 0.3236% (0.90 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 111 20.23 +/- 0.71 0.001% * 0.3236% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 11.43 +/- 0.77 0.019% * 0.0076% (0.02 0.02 0.02) = 0.000% T QD LYS+ 102 - HG3 LYS+ 111 21.08 +/- 1.46 0.001% * 0.2479% (0.69 0.02 0.02) = 0.000% T QD LYS+ 99 - HG3 LYS+ 111 20.78 +/- 0.56 0.001% * 0.2479% (0.69 0.02 0.02) = 0.000% T QD LYS+ 106 - HG2 LYS+ 74 15.17 +/- 1.19 0.004% * 0.0280% (0.08 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 12.91 +/- 1.53 0.014% * 0.0060% (0.02 0.02 0.02) = 0.000% T QD LYS+ 99 - HG2 LYS+ 74 17.66 +/- 0.78 0.001% * 0.0265% (0.07 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG2 LYS+ 74 19.17 +/- 1.30 0.001% * 0.0386% (0.11 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.49 +/- 1.06 0.000% * 0.0714% (0.20 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.39 +/- 0.77 0.001% * 0.0557% (0.15 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 LYS+ 74 20.42 +/- 1.12 0.001% * 0.0265% (0.07 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 LYS+ 74 22.31 +/- 0.99 0.000% * 0.0346% (0.10 0.02 0.02) = 0.000% T QD LYS+ 38 - HG3 LYS+ 111 27.92 +/- 0.71 0.000% * 0.1114% (0.31 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 LYS+ 74 21.98 +/- 0.72 0.000% * 0.0119% (0.03 0.02 0.02) = 0.000% Distance limit 3.15 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 = 0.872, support = 5.42, residual support = 293.9: * O T HD3 LYS+ 111 - HG3 LYS+ 111 2.95 +/- 0.04 35.846% * 90.1243% (1.00 5.40 313.33) = 85.931% kept O T HD2 LYS+ 74 - HG2 LYS+ 74 2.67 +/- 0.21 64.024% * 8.2613% (0.09 5.54 174.89) = 14.069% kept QB ALA 57 - HG3 LYS+ 111 11.31 +/- 0.39 0.011% * 0.3332% (1.00 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 74 8.01 +/- 0.42 0.093% * 0.0356% (0.11 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HG3 LYS+ 111 16.57 +/- 1.13 0.001% * 0.2789% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG3 LYS+ 111 14.91 +/- 1.07 0.003% * 0.0928% (0.28 0.02 0.02) = 0.000% HB3 LEU 123 - HG3 LYS+ 111 19.69 +/- 1.31 0.000% * 0.2995% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 74 11.43 +/- 0.77 0.012% * 0.0071% (0.02 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 LYS+ 74 15.45 +/- 1.22 0.002% * 0.0320% (0.10 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 LYS+ 74 12.91 +/- 1.53 0.006% * 0.0089% (0.03 0.02 0.02) = 0.000% T QD LYS+ 65 - HG3 LYS+ 111 20.39 +/- 0.77 0.000% * 0.0833% (0.25 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 LYS+ 74 19.51 +/- 1.19 0.001% * 0.0357% (0.11 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 LYS+ 111 27.20 +/- 1.21 0.000% * 0.2995% (0.90 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 111 21.49 +/- 1.06 0.000% * 0.0661% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 LYS+ 74 18.90 +/- 1.04 0.001% * 0.0099% (0.03 0.02 0.02) = 0.000% HB3 LEU 123 - HG2 LYS+ 74 23.00 +/- 1.20 0.000% * 0.0320% (0.10 0.02 0.02) = 0.000% Distance limit 3.09 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 = 313.3: * O T QE LYS+ 111 - HG3 LYS+ 111 2.23 +/- 0.33 99.636% * 99.3499% (1.00 5.44 313.33) = 100.000% kept HB2 PHE 45 - HG2 LYS+ 74 7.19 +/- 0.62 0.135% * 0.0369% (0.10 0.02 0.02) = 0.000% HB2 CYS 21 - HG2 LYS+ 74 6.60 +/- 0.40 0.224% * 0.0221% (0.06 0.02 7.79) = 0.000% HB2 PHE 45 - HG3 LYS+ 111 12.42 +/- 1.08 0.005% * 0.3454% (0.95 0.02 0.02) = 0.000% HB2 CYS 21 - HG3 LYS+ 111 22.15 +/- 0.85 0.000% * 0.2067% (0.57 0.02 0.02) = 0.000% T QE LYS+ 111 - HG2 LYS+ 74 17.08 +/- 0.75 0.001% * 0.0390% (0.11 0.02 0.02) = 0.000% Distance limit 3.65 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 = 313.3: * T HA LYS+ 111 - HD2 LYS+ 111 3.12 +/- 0.44 99.935% * 99.5337% (1.00 6.21 313.33) = 100.000% kept HA PRO 52 - HD2 LYS+ 111 11.51 +/- 0.89 0.057% * 0.2075% (0.65 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 19.08 +/- 0.78 0.003% * 0.0491% (0.15 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 18.58 +/- 0.82 0.003% * 0.0318% (0.10 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 102 21.69 +/- 1.36 0.001% * 0.0839% (0.26 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 102 26.65 +/- 1.21 0.000% * 0.0542% (0.17 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 38 27.86 +/- 0.55 0.000% * 0.0241% (0.08 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 38 31.49 +/- 0.28 0.000% * 0.0156% (0.05 0.02 0.02) = 0.000% Distance limit 4.40 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 = 6.62, residual support = 313.3: * O T HB2 LYS+ 111 - HD2 LYS+ 111 2.57 +/- 0.66 87.701% * 97.0498% (1.00 6.62 313.33) = 99.996% kept QB GLU- 114 - HD2 LYS+ 111 5.80 +/- 0.67 1.080% * 0.1661% (0.57 0.02 4.88) = 0.002% HB2 GLN 17 - QD LYS+ 65 5.78 +/- 1.59 1.862% * 0.0445% (0.15 0.02 0.02) = 0.001% HB3 GLU- 100 - QD LYS+ 38 4.92 +/- 1.28 8.061% * 0.0061% (0.02 0.02 0.02) = 0.001% HB3 GLU- 100 - QD LYS+ 102 7.52 +/- 1.63 0.752% * 0.0213% (0.07 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 65 8.43 +/- 1.80 0.178% * 0.0390% (0.13 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 9.24 +/- 1.01 0.084% * 0.0445% (0.15 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 65 8.40 +/- 1.75 0.168% * 0.0185% (0.06 0.02 0.02) = 0.000% HB ILE 119 - HD2 LYS+ 111 13.26 +/- 0.73 0.007% * 0.0653% (0.22 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 11.55 +/- 1.36 0.020% * 0.0219% (0.07 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 38 13.45 +/- 2.18 0.016% * 0.0219% (0.07 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 102 14.82 +/- 1.23 0.004% * 0.0434% (0.15 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 12.98 +/- 0.82 0.013% * 0.0100% (0.03 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 38 15.62 +/- 1.09 0.005% * 0.0192% (0.07 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 102 19.33 +/- 1.59 0.001% * 0.0760% (0.26 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 102 17.60 +/- 0.90 0.002% * 0.0373% (0.13 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 38 14.68 +/- 0.98 0.006% * 0.0107% (0.04 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 15.89 +/- 1.41 0.003% * 0.0219% (0.07 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 38 13.04 +/- 0.78 0.011% * 0.0049% (0.02 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 17.11 +/- 0.66 0.002% * 0.0254% (0.09 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 102 20.05 +/- 1.51 0.001% * 0.0767% (0.26 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 102 15.83 +/- 0.94 0.003% * 0.0171% (0.06 0.02 0.02) = 0.000% HB2 GLN 17 - HD2 LYS+ 111 25.39 +/- 1.36 0.000% * 0.2908% (0.99 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 102 21.45 +/- 1.00 0.001% * 0.0665% (0.23 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 19.89 +/- 0.79 0.001% * 0.0449% (0.15 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 102 20.62 +/- 0.97 0.001% * 0.0688% (0.23 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 102 19.03 +/- 0.63 0.001% * 0.0373% (0.13 0.02 0.02) = 0.000% QB GLU- 15 - HD2 LYS+ 111 26.87 +/- 1.06 0.000% * 0.2908% (0.99 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 38 16.13 +/- 1.52 0.004% * 0.0091% (0.03 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 15.63 +/- 1.35 0.003% * 0.0100% (0.03 0.02 0.02) = 0.000% HB3 PRO 68 - HD2 LYS+ 111 27.51 +/- 1.20 0.000% * 0.2545% (0.87 0.02 0.02) = 0.000% HB ILE 19 - HD2 LYS+ 111 24.97 +/- 1.08 0.000% * 0.1428% (0.49 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 38 16.77 +/- 0.63 0.002% * 0.0107% (0.04 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 102 23.46 +/- 0.86 0.000% * 0.0760% (0.26 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 102 21.33 +/- 1.45 0.001% * 0.0315% (0.11 0.02 0.02) = 0.000% HG2 PRO 68 - HD2 LYS+ 111 26.43 +/- 1.39 0.000% * 0.1206% (0.41 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 38 20.15 +/- 1.11 0.001% * 0.0219% (0.07 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 102 19.53 +/- 1.15 0.001% * 0.0171% (0.06 0.02 0.02) = 0.000% T HG3 GLN 30 - HD2 LYS+ 111 28.11 +/- 1.28 0.000% * 0.1428% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 38 20.40 +/- 0.73 0.001% * 0.0198% (0.07 0.02 0.02) = 0.000% HB3 GLU- 25 - HD2 LYS+ 111 32.06 +/- 1.33 0.000% * 0.2631% (0.90 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 23.47 +/- 1.51 0.000% * 0.0403% (0.14 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 38 20.81 +/- 0.69 0.001% * 0.0125% (0.04 0.02 0.02) = 0.000% HB2 GLN 30 - HD2 LYS+ 111 27.00 +/- 1.26 0.000% * 0.0653% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HD2 LYS+ 111 28.49 +/- 1.06 0.000% * 0.0816% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 22.21 +/- 1.20 0.000% * 0.0125% (0.04 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 38 26.78 +/- 0.89 0.000% * 0.0221% (0.08 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 38 21.80 +/- 0.66 0.001% * 0.0049% (0.02 0.02 0.02) = 0.000% Distance limit 3.10 A violated in 6 structures by 0.13 A, kept. Peak 1400 (1.33, 1.69, 29.56 ppm): 52 chemical-shift based assignments, quality = 0.868, support = 6.14, residual support = 298.7: * O T HG2 LYS+ 111 - HD2 LYS+ 111 2.85 +/- 0.12 25.416% * 91.4965% (1.00 6.21 313.33) = 85.997% kept O T HG2 LYS+ 38 - QD LYS+ 38 2.37 +/- 0.13 74.122% * 5.1084% (0.06 5.75 209.01) = 14.002% kept T HG2 LYS+ 99 - QD LYS+ 38 6.30 +/- 0.69 0.268% * 0.0199% (0.07 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 102 8.75 +/- 0.88 0.036% * 0.0691% (0.23 0.02 1.18) = 0.000% HG LEU 98 - QD LYS+ 102 8.31 +/- 0.92 0.055% * 0.0346% (0.12 0.02 1.14) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.42 +/- 0.47 0.040% * 0.0377% (0.13 0.02 1.38) = 0.000% T HB3 PRO 93 - HD2 LYS+ 111 10.53 +/- 0.86 0.011% * 0.0910% (0.31 0.02 0.02) = 0.000% QB ALA 88 - HD2 LYS+ 111 13.03 +/- 1.07 0.003% * 0.1322% (0.45 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 102 11.78 +/- 1.24 0.006% * 0.0617% (0.21 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 102 12.60 +/- 0.93 0.004% * 0.0764% (0.26 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 102 11.54 +/- 1.28 0.007% * 0.0346% (0.12 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 111 15.18 +/- 0.81 0.001% * 0.2141% (0.73 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 11.79 +/- 0.70 0.005% * 0.0328% (0.11 0.02 0.02) = 0.000% HB2 LEU 63 - HD2 LYS+ 111 16.63 +/- 1.03 0.001% * 0.2463% (0.84 0.02 0.02) = 0.000% QG2 THR 77 - HD2 LYS+ 111 12.97 +/- 1.14 0.003% * 0.0455% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 111 15.68 +/- 1.13 0.001% * 0.1006% (0.34 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 38 12.20 +/- 0.48 0.004% * 0.0220% (0.07 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.93 +/- 0.89 0.002% * 0.0256% (0.09 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 102 14.76 +/- 0.99 0.001% * 0.0263% (0.09 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 111 19.39 +/- 1.37 0.000% * 0.1322% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 111 20.30 +/- 0.91 0.000% * 0.1669% (0.57 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 102 17.18 +/- 1.00 0.001% * 0.0560% (0.19 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 102 18.14 +/- 0.85 0.000% * 0.0644% (0.22 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 38 13.24 +/- 0.67 0.003% * 0.0099% (0.03 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 102 17.16 +/- 1.03 0.001% * 0.0436% (0.15 0.02 0.02) = 0.000% HB3 LEU 80 - HD2 LYS+ 111 23.22 +/- 1.31 0.000% * 0.2722% (0.92 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 102 19.16 +/- 1.37 0.000% * 0.0712% (0.24 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 102 19.90 +/- 1.46 0.000% * 0.0771% (0.26 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 15.26 +/- 0.82 0.001% * 0.0139% (0.05 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.60 +/- 0.93 0.000% * 0.0405% (0.14 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 38 15.55 +/- 1.42 0.001% * 0.0126% (0.04 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HD2 LYS+ 111 25.32 +/- 0.91 0.000% * 0.2644% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.56 +/- 1.30 0.000% * 0.0448% (0.15 0.02 0.02) = 0.000% HB2 LEU 31 - HD2 LYS+ 111 27.81 +/- 1.35 0.000% * 0.2922% (0.99 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 20.53 +/- 1.64 0.000% * 0.0417% (0.14 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.49 +/- 0.98 0.000% * 0.0203% (0.07 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 20.99 +/- 0.67 0.000% * 0.0452% (0.15 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 102 17.23 +/- 1.01 0.001% * 0.0119% (0.04 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 38 18.49 +/- 0.43 0.000% * 0.0185% (0.06 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 18.18 +/- 0.85 0.000% * 0.0154% (0.05 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.00 +/- 0.68 0.001% * 0.0070% (0.02 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 21.48 +/- 1.04 0.000% * 0.0362% (0.12 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 102 20.33 +/- 1.13 0.000% * 0.0238% (0.08 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 38 19.60 +/- 0.33 0.000% * 0.0161% (0.05 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 20.66 +/- 0.77 0.000% * 0.0203% (0.07 0.02 0.02) = 0.000% T HG2 LYS+ 38 - HD2 LYS+ 111 31.65 +/- 1.15 0.000% * 0.2361% (0.80 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 38 19.17 +/- 0.90 0.000% * 0.0099% (0.03 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 38 22.50 +/- 0.75 0.000% * 0.0205% (0.07 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 38 19.62 +/- 0.53 0.000% * 0.0076% (0.03 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 38 27.19 +/- 0.78 0.000% * 0.0222% (0.08 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 38 21.55 +/- 0.39 0.000% * 0.0034% (0.01 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 38 24.90 +/- 0.33 0.000% * 0.0068% (0.02 0.02 0.02) = 0.000% Distance limit 2.67 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 = 313.3: * O T HG3 LYS+ 111 - HD2 LYS+ 111 2.68 +/- 0.24 99.025% * 98.1211% (1.00 5.40 313.33) = 100.000% kept HD2 LYS+ 112 - HD2 LYS+ 111 9.05 +/- 1.24 0.194% * 0.1364% (0.38 0.02 25.63) = 0.000% T HG3 LYS+ 99 - QD LYS+ 38 6.69 +/- 0.62 0.514% * 0.0093% (0.03 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 102 8.78 +/- 0.93 0.100% * 0.0324% (0.09 0.02 1.18) = 0.000% HG12 ILE 89 - HD2 LYS+ 111 15.41 +/- 1.45 0.004% * 0.3603% (0.99 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 102 14.19 +/- 1.28 0.007% * 0.0942% (0.26 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 10.56 +/- 1.64 0.054% * 0.0110% (0.03 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 38 10.76 +/- 0.77 0.028% * 0.0123% (0.03 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 12.91 +/- 1.53 0.014% * 0.0209% (0.06 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 13.09 +/- 1.51 0.012% * 0.0229% (0.06 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 13.17 +/- 1.14 0.010% * 0.0250% (0.07 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 38 11.71 +/- 1.20 0.020% * 0.0112% (0.03 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 102 14.86 +/- 0.81 0.004% * 0.0426% (0.12 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD2 LYS+ 111 19.17 +/- 1.30 0.001% * 0.1364% (0.38 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 102 16.02 +/- 0.84 0.003% * 0.0391% (0.11 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 15.89 +/- 1.70 0.003% * 0.0209% (0.06 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 102 21.08 +/- 1.46 0.001% * 0.0950% (0.26 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 20.39 +/- 0.77 0.001% * 0.0557% (0.15 0.02 0.02) = 0.000% HB3 LEU 71 - HD2 LYS+ 111 25.59 +/- 1.28 0.000% * 0.1630% (0.45 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 21.30 +/- 0.89 0.000% * 0.0552% (0.15 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 102 20.42 +/- 1.12 0.001% * 0.0357% (0.10 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HD2 LYS+ 111 25.01 +/- 1.08 0.000% * 0.1240% (0.34 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 18.45 +/- 0.98 0.001% * 0.0190% (0.05 0.02 0.02) = 0.000% HG LEU 71 - HD2 LYS+ 111 26.56 +/- 1.12 0.000% * 0.1495% (0.41 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 38 21.46 +/- 0.66 0.000% * 0.0271% (0.07 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 102 21.12 +/- 0.84 0.000% * 0.0188% (0.05 0.02 0.02) = 0.000% HG13 ILE 19 - HD2 LYS+ 111 26.85 +/- 1.09 0.000% * 0.0719% (0.20 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 38 17.68 +/- 0.92 0.001% * 0.0054% (0.01 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 102 24.84 +/- 1.29 0.000% * 0.0357% (0.10 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 38 21.98 +/- 0.72 0.000% * 0.0103% (0.03 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 38 27.92 +/- 0.71 0.000% * 0.0274% (0.08 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 38 28.80 +/- 0.97 0.000% * 0.0103% (0.03 0.02 0.02) = 0.000% Distance limit 2.71 A violated in 0 structures by 0.09 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 = 313.3: * O T QE LYS+ 111 - HD2 LYS+ 111 2.32 +/- 0.14 99.993% * 98.9094% (1.00 4.97 313.33) = 100.000% kept HB2 PHE 45 - HD2 LYS+ 111 14.05 +/- 1.24 0.003% * 0.3762% (0.95 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 102 17.50 +/- 1.11 0.001% * 0.0983% (0.25 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 15.56 +/- 1.23 0.001% * 0.0345% (0.09 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 17.13 +/- 0.80 0.001% * 0.0576% (0.14 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 102 19.94 +/- 1.31 0.000% * 0.1040% (0.26 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 102 18.31 +/- 0.82 0.000% * 0.0589% (0.15 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 19.11 +/- 0.97 0.000% * 0.0609% (0.15 0.02 0.02) = 0.000% HB2 CYS 21 - HD2 LYS+ 111 23.77 +/- 1.24 0.000% * 0.2251% (0.57 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 38 18.73 +/- 0.55 0.000% * 0.0169% (0.04 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 38 22.53 +/- 0.37 0.000% * 0.0283% (0.07 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 38 26.15 +/- 0.82 0.000% * 0.0299% (0.08 0.02 0.02) = 0.000% Distance limit 2.99 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 = 313.3: * T HA LYS+ 111 - HD3 LYS+ 111 4.14 +/- 0.17 99.827% * 99.1911% (1.00 6.21 313.33) = 100.000% kept HA PRO 52 - HD3 LYS+ 111 12.39 +/- 0.76 0.146% * 0.2068% (0.65 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 65 19.08 +/- 0.78 0.011% * 0.0791% (0.25 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 65 18.58 +/- 0.82 0.013% * 0.0512% (0.16 0.02 0.02) = 0.000% T HA LYS+ 111 - QD LYS+ 33 26.93 +/- 1.23 0.001% * 0.2864% (0.90 0.02 0.02) = 0.000% HA PRO 52 - QD LYS+ 33 27.43 +/- 1.17 0.001% * 0.1853% (0.58 0.02 0.02) = 0.000% Distance limit 4.43 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 = 313.3: * O T HB2 LYS+ 111 - HD3 LYS+ 111 2.97 +/- 0.11 82.391% * 95.6877% (1.00 6.62 313.33) = 99.975% kept QB GLU- 15 - QD LYS+ 33 7.28 +/- 2.25 2.272% * 0.2569% (0.89 0.02 0.02) = 0.007% HB2 GLN 17 - QD LYS+ 65 5.78 +/- 1.59 6.553% * 0.0710% (0.25 0.02 0.02) = 0.006% QB GLU- 114 - HD3 LYS+ 111 5.54 +/- 0.47 2.278% * 0.1638% (0.57 0.02 4.88) = 0.005% T HG3 GLN 30 - QD LYS+ 33 5.75 +/- 0.58 1.948% * 0.1262% (0.44 0.02 0.02) = 0.003% HB2 GLN 30 - QD LYS+ 33 5.35 +/- 0.74 3.408% * 0.0577% (0.20 0.02 0.02) = 0.002% HB ILE 19 - QD LYS+ 33 8.59 +/- 1.23 0.215% * 0.1262% (0.44 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 65 8.43 +/- 1.80 0.344% * 0.0621% (0.21 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 65 8.40 +/- 1.75 0.314% * 0.0294% (0.10 0.02 0.02) = 0.000% QB GLU- 15 - QD LYS+ 65 9.24 +/- 1.01 0.126% * 0.0710% (0.25 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 33 12.25 +/- 1.05 0.020% * 0.2325% (0.80 0.02 0.02) = 0.000% HB2 GLN 17 - QD LYS+ 33 12.92 +/- 1.73 0.017% * 0.2569% (0.89 0.02 0.02) = 0.000% HB3 PRO 68 - QD LYS+ 33 13.69 +/- 1.89 0.013% * 0.2249% (0.78 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 33 11.86 +/- 1.25 0.028% * 0.0721% (0.25 0.02 0.02) = 0.000% HB ILE 19 - QD LYS+ 65 11.55 +/- 1.36 0.030% * 0.0349% (0.12 0.02 0.02) = 0.000% HG2 PRO 68 - QD LYS+ 33 15.06 +/- 1.65 0.006% * 0.1066% (0.37 0.02 0.02) = 0.000% HB ILE 119 - HD3 LYS+ 111 13.88 +/- 0.56 0.008% * 0.0644% (0.22 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 65 12.98 +/- 0.82 0.014% * 0.0159% (0.06 0.02 0.02) = 0.000% T HG3 GLN 30 - QD LYS+ 65 15.89 +/- 1.41 0.004% * 0.0349% (0.12 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 65 17.11 +/- 0.66 0.002% * 0.0405% (0.14 0.02 0.02) = 0.000% QB GLU- 114 - QD LYS+ 33 21.75 +/- 1.01 0.001% * 0.1468% (0.51 0.02 0.02) = 0.000% HB2 GLN 30 - QD LYS+ 65 15.63 +/- 1.35 0.004% * 0.0159% (0.06 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 65 19.89 +/- 0.79 0.001% * 0.0716% (0.25 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 LYS+ 111 26.00 +/- 1.23 0.000% * 0.2867% (0.99 0.02 0.02) = 0.000% T HB2 LYS+ 111 - QD LYS+ 33 26.60 +/- 1.28 0.000% * 0.2592% (0.90 0.02 0.02) = 0.000% QB GLU- 15 - HD3 LYS+ 111 27.21 +/- 0.89 0.000% * 0.2867% (0.99 0.02 0.02) = 0.000% HB ILE 19 - HD3 LYS+ 111 25.22 +/- 0.97 0.000% * 0.1408% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 LYS+ 111 27.99 +/- 1.16 0.000% * 0.2509% (0.87 0.02 0.02) = 0.000% HB ILE 119 - QD LYS+ 33 22.31 +/- 1.52 0.001% * 0.0577% (0.20 0.02 0.02) = 0.000% HB3 GLU- 25 - QD LYS+ 65 23.47 +/- 1.51 0.000% * 0.0642% (0.22 0.02 0.02) = 0.000% HG2 PRO 68 - HD3 LYS+ 111 26.94 +/- 1.42 0.000% * 0.1189% (0.41 0.02 0.02) = 0.000% T HG3 GLN 30 - HD3 LYS+ 111 28.15 +/- 1.22 0.000% * 0.1408% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 LYS+ 111 31.86 +/- 1.29 0.000% * 0.2594% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 LYS+ 111 26.99 +/- 1.12 0.000% * 0.0644% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - QD LYS+ 65 22.21 +/- 1.20 0.001% * 0.0199% (0.07 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 LYS+ 111 28.04 +/- 0.88 0.000% * 0.0804% (0.28 0.02 0.02) = 0.000% Distance limit 4.60 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 = 313.3: * O T HG2 LYS+ 111 - HD3 LYS+ 111 2.29 +/- 0.03 99.819% * 94.7792% (1.00 6.21 313.33) = 100.000% kept HB2 LEU 31 - QD LYS+ 33 8.14 +/- 0.74 0.066% * 0.2713% (0.89 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD LYS+ 33 9.62 +/- 0.20 0.018% * 0.2192% (0.72 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 65 8.42 +/- 0.47 0.046% * 0.0632% (0.21 0.02 1.38) = 0.000% HG2 LYS+ 99 - QD LYS+ 33 11.56 +/- 0.81 0.007% * 0.2455% (0.80 0.02 0.02) = 0.000% HB3 PRO 93 - HD3 LYS+ 111 11.00 +/- 0.84 0.010% * 0.0943% (0.31 0.02 0.02) = 0.000% QB ALA 88 - HD3 LYS+ 111 12.27 +/- 1.10 0.005% * 0.1369% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 65 11.79 +/- 0.70 0.006% * 0.0549% (0.18 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 33 13.49 +/- 0.78 0.003% * 0.1227% (0.40 0.02 0.02) = 0.000% HB3 ASP- 44 - HD3 LYS+ 111 15.48 +/- 0.79 0.001% * 0.2218% (0.73 0.02 0.02) = 0.000% HB2 LEU 63 - QD LYS+ 33 16.15 +/- 1.69 0.001% * 0.2286% (0.75 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 33 16.10 +/- 0.63 0.001% * 0.2527% (0.83 0.02 0.02) = 0.000% HB3 ASP- 44 - QD LYS+ 33 15.74 +/- 1.25 0.001% * 0.1987% (0.65 0.02 0.02) = 0.000% QG2 THR 77 - HD3 LYS+ 111 12.98 +/- 1.16 0.004% * 0.0471% (0.15 0.02 0.02) = 0.000% HB2 LEU 63 - HD3 LYS+ 111 17.15 +/- 0.74 0.001% * 0.2551% (0.84 0.02 0.02) = 0.000% QB ALA 84 - HD3 LYS+ 111 15.35 +/- 1.19 0.001% * 0.1042% (0.34 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 65 13.93 +/- 0.89 0.002% * 0.0428% (0.14 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 33 16.01 +/- 0.36 0.001% * 0.0934% (0.31 0.02 0.02) = 0.000% QB ALA 124 - QD LYS+ 33 19.06 +/- 1.83 0.000% * 0.1550% (0.51 0.02 0.02) = 0.000% HG LEU 98 - HD3 LYS+ 111 18.96 +/- 1.22 0.000% * 0.1369% (0.45 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 33 18.61 +/- 0.50 0.000% * 0.1227% (0.40 0.02 0.02) = 0.000% QB ALA 124 - HD3 LYS+ 111 20.57 +/- 0.65 0.000% * 0.1729% (0.57 0.02 0.02) = 0.000% HB3 LEU 80 - HD3 LYS+ 111 23.04 +/- 1.38 0.000% * 0.2820% (0.92 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 65 15.26 +/- 0.82 0.001% * 0.0233% (0.08 0.02 0.02) = 0.000% T HG2 LYS+ 99 - QD LYS+ 65 18.60 +/- 0.93 0.000% * 0.0678% (0.22 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 33 17.49 +/- 0.63 0.001% * 0.0422% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 99 - HD3 LYS+ 111 25.04 +/- 0.67 0.000% * 0.2739% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - QD LYS+ 65 20.56 +/- 1.30 0.000% * 0.0749% (0.25 0.02 0.02) = 0.000% HB3 LEU 80 - QD LYS+ 65 20.53 +/- 1.64 0.000% * 0.0698% (0.23 0.02 0.02) = 0.000% HB3 PRO 93 - QD LYS+ 33 21.42 +/- 1.14 0.000% * 0.0845% (0.28 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 65 20.99 +/- 0.67 0.000% * 0.0756% (0.25 0.02 0.02) = 0.000% HG LEU 98 - QD LYS+ 65 18.49 +/- 0.98 0.000% * 0.0339% (0.11 0.02 0.02) = 0.000% HB2 LEU 31 - HD3 LYS+ 111 27.48 +/- 1.28 0.000% * 0.3027% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 111 - QD LYS+ 33 26.90 +/- 1.16 0.000% * 0.2737% (0.90 0.02 0.02) = 0.000% QB ALA 84 - QD LYS+ 65 18.18 +/- 0.85 0.000% * 0.0258% (0.08 0.02 0.02) = 0.000% QG2 THR 77 - QD LYS+ 65 16.00 +/- 0.68 0.001% * 0.0117% (0.04 0.02 0.02) = 0.000% T HG2 LYS+ 38 - QD LYS+ 65 21.48 +/- 1.04 0.000% * 0.0605% (0.20 0.02 0.02) = 0.000% QB ALA 88 - QD LYS+ 65 20.66 +/- 0.77 0.000% * 0.0339% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 38 - HD3 LYS+ 111 31.36 +/- 1.02 0.000% * 0.2446% (0.80 0.02 0.02) = 0.000% Distance limit 2.61 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 = 313.3: * O T HG3 LYS+ 111 - HD3 LYS+ 111 2.95 +/- 0.04 85.602% * 97.1649% (1.00 5.40 313.33) = 99.977% kept HG LEU 71 - QD LYS+ 33 5.38 +/- 1.95 11.657% * 0.1326% (0.37 0.02 0.02) = 0.019% HB3 LEU 71 - QD LYS+ 33 6.27 +/- 1.65 2.316% * 0.1446% (0.40 0.02 0.02) = 0.004% HG13 ILE 19 - QD LYS+ 33 8.85 +/- 1.50 0.187% * 0.0638% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 112 - HD3 LYS+ 111 10.28 +/- 1.14 0.076% * 0.1351% (0.38 0.02 25.63) = 0.000% HG3 LYS+ 99 - QD LYS+ 33 11.84 +/- 1.16 0.025% * 0.1100% (0.31 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 111 14.82 +/- 1.52 0.007% * 0.3568% (0.99 0.02 0.02) = 0.000% HG13 ILE 19 - QD LYS+ 65 10.56 +/- 1.64 0.068% * 0.0176% (0.05 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 65 12.91 +/- 1.53 0.018% * 0.0334% (0.09 0.02 0.02) = 0.000% HG LEU 71 - QD LYS+ 65 13.09 +/- 1.51 0.016% * 0.0366% (0.10 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QD LYS+ 33 15.45 +/- 1.22 0.005% * 0.1211% (0.34 0.02 0.02) = 0.000% HB3 LEU 71 - QD LYS+ 65 13.17 +/- 1.14 0.013% * 0.0400% (0.11 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 33 19.36 +/- 0.43 0.001% * 0.3197% (0.89 0.02 0.02) = 0.000% T HG2 LYS+ 74 - HD3 LYS+ 111 19.51 +/- 1.19 0.001% * 0.1351% (0.38 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 65 15.89 +/- 1.70 0.004% * 0.0334% (0.09 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 65 20.39 +/- 0.77 0.001% * 0.0891% (0.25 0.02 0.02) = 0.000% HG12 ILE 89 - QD LYS+ 65 21.30 +/- 0.89 0.001% * 0.0883% (0.25 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD LYS+ 65 18.45 +/- 0.98 0.002% * 0.0304% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 111 - QD LYS+ 33 27.20 +/- 1.21 0.000% * 0.3226% (0.90 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 111 25.64 +/- 1.24 0.000% * 0.1614% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 99 - HD3 LYS+ 111 24.73 +/- 0.77 0.000% * 0.1228% (0.34 0.02 0.02) = 0.000% HG LEU 71 - HD3 LYS+ 111 26.66 +/- 0.92 0.000% * 0.1480% (0.41 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD LYS+ 33 27.38 +/- 1.94 0.000% * 0.1211% (0.34 0.02 0.02) = 0.000% HG13 ILE 19 - HD3 LYS+ 111 27.21 +/- 0.95 0.000% * 0.0712% (0.20 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.02 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 = 313.3: * O T QE LYS+ 111 - HD3 LYS+ 111 2.46 +/- 0.14 99.979% * 98.2676% (1.00 4.97 313.33) = 100.000% kept HB2 CYS 21 - QD LYS+ 33 11.13 +/- 0.66 0.013% * 0.2004% (0.51 0.02 0.02) = 0.000% HB2 PHE 45 - HD3 LYS+ 111 14.01 +/- 1.26 0.004% * 0.3737% (0.95 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 33 18.66 +/- 0.79 0.001% * 0.3349% (0.85 0.02 0.02) = 0.000% HB2 CYS 21 - QD LYS+ 65 15.56 +/- 1.23 0.002% * 0.0554% (0.14 0.02 0.02) = 0.000% HB2 PHE 45 - QD LYS+ 65 17.13 +/- 0.80 0.001% * 0.0925% (0.23 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 65 19.11 +/- 0.97 0.000% * 0.0978% (0.25 0.02 0.02) = 0.000% HB2 CYS 21 - HD3 LYS+ 111 23.83 +/- 1.18 0.000% * 0.2237% (0.57 0.02 0.02) = 0.000% T QE LYS+ 111 - QD LYS+ 33 25.67 +/- 1.14 0.000% * 0.3540% (0.90 0.02 0.02) = 0.000% Distance limit 3.14 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 = 313.3: * T HA LYS+ 111 - QE LYS+ 111 2.66 +/- 0.51 99.909% * 99.7705% (1.00 5.62 313.33) = 100.000% kept HA PRO 52 - QE LYS+ 111 9.56 +/- 0.87 0.091% * 0.2295% (0.65 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1413 (2.02, 3.06, 42.92 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 6.06, residual support = 313.3: * T HB2 LYS+ 111 - QE LYS+ 111 3.14 +/- 0.87 96.489% * 97.9234% (1.00 6.06 313.33) = 99.993% kept QB GLU- 114 - QE LYS+ 111 5.89 +/- 0.94 3.456% * 0.1831% (0.57 0.02 4.88) = 0.007% HB ILE 119 - QE LYS+ 111 12.12 +/- 1.22 0.047% * 0.0720% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - QE LYS+ 111 22.65 +/- 0.72 0.001% * 0.3206% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - QE LYS+ 111 24.15 +/- 0.82 0.001% * 0.3206% (0.99 0.02 0.02) = 0.000% HB ILE 19 - QE LYS+ 111 22.42 +/- 0.52 0.001% * 0.1574% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - QE LYS+ 111 24.79 +/- 1.15 0.001% * 0.2805% (0.87 0.02 0.02) = 0.000% HG2 PRO 68 - QE LYS+ 111 23.84 +/- 1.52 0.001% * 0.1330% (0.41 0.02 0.02) = 0.000% T HG3 GLN 30 - QE LYS+ 111 25.34 +/- 0.82 0.001% * 0.1574% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - QE LYS+ 111 28.78 +/- 0.97 0.000% * 0.2901% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - QE LYS+ 111 24.40 +/- 0.64 0.001% * 0.0720% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - QE LYS+ 111 26.05 +/- 0.75 0.001% * 0.0899% (0.28 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 1 structures by 0.07 A, kept. Peak 1414 (1.33, 3.06, 42.92 ppm): 13 chemical-shift based assignments, quality = 1.0, support = 5.62, residual support = 313.3: * O T HG2 LYS+ 111 - QE LYS+ 111 3.05 +/- 0.17 99.741% * 97.4221% (1.00 5.62 313.33) = 100.000% kept HB3 PRO 93 - QE LYS+ 111 9.28 +/- 0.70 0.151% * 0.1069% (0.31 0.02 0.02) = 0.000% QB ALA 88 - QE LYS+ 111 12.00 +/- 0.96 0.029% * 0.1553% (0.45 0.02 0.02) = 0.000% HB3 ASP- 44 - QE LYS+ 111 13.71 +/- 0.51 0.013% * 0.2516% (0.73 0.02 0.02) = 0.000% HB2 LEU 63 - QE LYS+ 111 15.06 +/- 0.55 0.008% * 0.2894% (0.84 0.02 0.02) = 0.000% QG2 THR 77 - QE LYS+ 111 11.45 +/- 1.10 0.040% * 0.0535% (0.15 0.02 0.02) = 0.000% QB ALA 84 - QE LYS+ 111 14.06 +/- 1.07 0.011% * 0.1182% (0.34 0.02 0.02) = 0.000% QB ALA 124 - QE LYS+ 111 18.46 +/- 1.08 0.002% * 0.1962% (0.57 0.02 0.02) = 0.000% HG LEU 98 - QE LYS+ 111 17.87 +/- 0.80 0.003% * 0.1553% (0.45 0.02 0.02) = 0.000% HB3 LEU 80 - QE LYS+ 111 20.78 +/- 1.07 0.001% * 0.3198% (0.92 0.02 0.02) = 0.000% HG2 LYS+ 99 - QE LYS+ 111 23.21 +/- 0.64 0.001% * 0.3107% (0.90 0.02 0.02) = 0.000% HB2 LEU 31 - QE LYS+ 111 25.22 +/- 0.77 0.000% * 0.3434% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 38 - QE LYS+ 111 28.80 +/- 0.77 0.000% * 0.2774% (0.80 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.03 A, kept. Peak 1415 (1.22, 3.06, 42.92 ppm): 8 chemical-shift based assignments, quality = 1.0, support = 5.44, residual support = 313.3: * O T HG3 LYS+ 111 - QE LYS+ 111 2.23 +/- 0.33 99.835% * 98.8592% (1.00 5.44 313.33) = 100.000% kept HD2 LYS+ 112 - QE LYS+ 111 7.63 +/- 1.28 0.162% * 0.1363% (0.38 0.02 25.63) = 0.000% HG12 ILE 89 - QE LYS+ 111 14.08 +/- 1.26 0.002% * 0.3601% (0.99 0.02 0.02) = 0.000% T HG2 LYS+ 74 - QE LYS+ 111 17.08 +/- 0.75 0.001% * 0.1363% (0.38 0.02 0.02) = 0.000% HB3 LEU 71 - QE LYS+ 111 23.18 +/- 0.80 0.000% * 0.1629% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 99 - QE LYS+ 111 22.92 +/- 0.61 0.000% * 0.1239% (0.34 0.02 0.02) = 0.000% HG LEU 71 - QE LYS+ 111 24.01 +/- 0.69 0.000% * 0.1494% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - QE LYS+ 111 24.05 +/- 0.52 0.000% * 0.0719% (0.20 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.00 A, kept. Peak 1416 (1.69, 3.06, 42.92 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 4.97, residual support = 313.3: * O T HD2 LYS+ 111 - QE LYS+ 111 2.32 +/- 0.14 99.854% * 97.4907% (1.00 4.97 313.33) = 99.999% kept HB3 MET 92 - QE LYS+ 111 7.85 +/- 1.48 0.110% * 0.3842% (0.98 0.02 0.02) = 0.000% HG3 PRO 93 - QE LYS+ 111 9.32 +/- 0.77 0.028% * 0.3400% (0.87 0.02 0.02) = 0.000% QD LYS+ 106 - QE LYS+ 111 12.32 +/- 0.91 0.005% * 0.2846% (0.73 0.02 0.02) = 0.000% HB2 LEU 123 - QE LYS+ 111 17.22 +/- 1.26 0.001% * 0.3515% (0.90 0.02 0.02) = 0.000% HB2 LEU 73 - QE LYS+ 111 19.65 +/- 0.63 0.000% * 0.3515% (0.90 0.02 0.02) = 0.000% QD LYS+ 99 - QE LYS+ 111 19.74 +/- 0.54 0.000% * 0.2692% (0.69 0.02 0.02) = 0.000% T QD LYS+ 102 - QE LYS+ 111 19.94 +/- 1.31 0.000% * 0.2692% (0.69 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 19.11 +/- 0.97 0.000% * 0.0605% (0.15 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 20.68 +/- 1.11 0.000% * 0.0776% (0.20 0.02 0.02) = 0.000% T QD LYS+ 38 - QE LYS+ 111 26.15 +/- 0.82 0.000% * 0.1210% (0.31 0.02 0.02) = 0.000% Distance limit 2.69 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 = 313.3: * O T HD3 LYS+ 111 - QE LYS+ 111 2.46 +/- 0.14 99.980% * 98.2804% (1.00 4.97 313.33) = 100.000% kept QB ALA 57 - QE LYS+ 111 10.83 +/- 0.32 0.014% * 0.3942% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QE LYS+ 111 16.25 +/- 0.72 0.001% * 0.3300% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 121 - QE LYS+ 111 14.25 +/- 1.33 0.003% * 0.1099% (0.28 0.02 0.02) = 0.000% HB3 LEU 123 - QE LYS+ 111 18.12 +/- 1.57 0.001% * 0.3544% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - QE LYS+ 111 19.11 +/- 0.97 0.000% * 0.0985% (0.25 0.02 0.02) = 0.000% T QD LYS+ 33 - QE LYS+ 111 25.67 +/- 1.14 0.000% * 0.3544% (0.90 0.02 0.02) = 0.000% HB VAL 83 - QE LYS+ 111 20.68 +/- 1.11 0.000% * 0.0782% (0.20 0.02 0.02) = 0.000% Distance limit 2.82 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 = 234.3: * O T HB2 LYS+ 112 - HA LYS+ 112 2.98 +/- 0.08 99.806% * 97.3317% (1.00 6.00 234.28) = 100.000% kept HB3 PRO 93 - HA LYS+ 112 9.00 +/- 0.37 0.137% * 0.1579% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA LYS+ 112 14.49 +/- 0.56 0.008% * 0.3180% (0.98 0.02 0.02) = 0.000% T HB VAL 42 - HA LYS+ 112 15.23 +/- 0.33 0.006% * 0.3069% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HA LYS+ 112 11.90 +/- 0.52 0.026% * 0.0501% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA LYS+ 112 16.79 +/- 0.76 0.003% * 0.3069% (0.95 0.02 0.02) = 0.000% QB ALA 84 - HA LYS+ 112 16.48 +/- 0.33 0.004% * 0.1455% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HA LYS+ 112 16.18 +/- 0.75 0.004% * 0.0809% (0.25 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 112 20.33 +/- 0.30 0.001% * 0.3180% (0.98 0.02 0.02) = 0.000% HG LEU 98 - HA LYS+ 112 18.15 +/- 0.84 0.002% * 0.1107% (0.34 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 112 17.77 +/- 0.25 0.002% * 0.0902% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA LYS+ 112 24.18 +/- 1.33 0.000% * 0.3216% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 33 - HA LYS+ 112 27.42 +/- 0.77 0.000% * 0.2910% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 112 27.62 +/- 1.25 0.000% * 0.1707% (0.53 0.02 0.02) = 0.000% Distance limit 3.28 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 = 234.3: * O T HG2 LYS+ 112 - HA LYS+ 112 2.45 +/- 0.48 99.968% * 99.4886% (1.00 6.08 234.28) = 100.000% kept QG1 VAL 42 - HA LYS+ 112 10.83 +/- 0.23 0.025% * 0.2736% (0.84 0.02 0.02) = 0.000% QB ALA 47 - HA LYS+ 112 13.34 +/- 0.41 0.007% * 0.2378% (0.73 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.01 A, kept. Peak 1422 (1.05, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.76, residual support = 234.3: * O T HG3 LYS+ 112 - HA LYS+ 112 3.42 +/- 0.31 99.508% * 99.3122% (1.00 5.76 234.28) = 99.999% kept HG LEU 63 - HA LYS+ 112 10.33 +/- 0.97 0.159% * 0.2634% (0.76 0.02 0.02) = 0.000% QG2 VAL 108 - HA LYS+ 112 9.24 +/- 0.85 0.323% * 0.1294% (0.38 0.02 0.02) = 0.000% HB2 LEU 104 - HA LYS+ 112 16.64 +/- 0.43 0.008% * 0.0860% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HA LYS+ 112 22.65 +/- 0.40 0.001% * 0.2091% (0.61 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 0 structures by 0.04 A, kept. Peak 1423 (1.20, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.78, support = 6.21, residual support = 234.3: O T HB3 LYS+ 112 - HA LYS+ 112 2.58 +/- 0.13 93.449% * 46.6323% (0.76 6.26 234.28) = 93.516% kept * T HD2 LYS+ 112 - HA LYS+ 112 4.22 +/- 0.35 5.712% * 52.8854% (1.00 5.43 234.28) = 6.483% kept HG3 LYS+ 111 - HA LYS+ 112 6.21 +/- 0.77 0.802% * 0.0731% (0.38 0.02 25.63) = 0.001% QG2 THR 94 - HA LYS+ 112 9.68 +/- 0.36 0.036% * 0.1560% (0.80 0.02 0.02) = 0.000% HG12 ILE 89 - HA LYS+ 112 16.70 +/- 0.55 0.001% * 0.0601% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HA LYS+ 112 21.82 +/- 0.55 0.000% * 0.1931% (0.99 0.02 0.02) = 0.000% Distance limit 3.11 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 = 234.3: * O T HA LYS+ 112 - HB2 LYS+ 112 2.98 +/- 0.08 99.825% * 98.7855% (1.00 6.00 234.28) = 100.000% kept HB2 HIS 122 - HB VAL 42 9.12 +/- 0.77 0.141% * 0.2490% (0.76 0.02 0.02) = 0.000% HB THR 46 - HB VAL 42 12.19 +/- 0.45 0.022% * 0.1796% (0.55 0.02 0.02) = 0.000% T HA LYS+ 112 - HB VAL 42 15.23 +/- 0.33 0.006% * 0.2776% (0.84 0.02 0.02) = 0.000% HB THR 46 - HB2 LYS+ 112 16.24 +/- 0.49 0.004% * 0.2130% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HB2 LYS+ 112 17.32 +/- 0.49 0.003% * 0.2953% (0.90 0.02 0.02) = 0.000% Distance limit 3.65 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 = 130.0: O T QG1 VAL 42 - HB VAL 42 2.11 +/- 0.02 84.995% * 30.2866% (0.70 4.20 87.99) = 71.294% kept * O T HG2 LYS+ 112 - HB2 LYS+ 112 2.83 +/- 0.12 15.001% * 69.0949% (1.00 6.74 234.28) = 28.706% kept T QG1 VAL 42 - HB2 LYS+ 112 13.22 +/- 0.27 0.001% * 0.1713% (0.84 0.02 0.02) = 0.000% T QB ALA 47 - HB2 LYS+ 112 13.97 +/- 0.53 0.001% * 0.1489% (0.73 0.02 0.02) = 0.000% T QB ALA 47 - HB VAL 42 14.94 +/- 0.32 0.001% * 0.1255% (0.61 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB VAL 42 16.30 +/- 0.82 0.000% * 0.1729% (0.84 0.02 0.02) = 0.000% Distance limit 3.16 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 = 5.76, residual support = 234.3: * O T HG3 LYS+ 112 - HB2 LYS+ 112 2.37 +/- 0.18 99.659% * 98.4552% (1.00 5.76 234.28) = 99.999% kept HG LEU 63 - HB VAL 42 7.23 +/- 0.95 0.247% * 0.2202% (0.64 0.02 0.02) = 0.001% HB2 LEU 104 - HB VAL 42 8.26 +/- 0.41 0.063% * 0.0718% (0.21 0.02 0.02) = 0.000% QG2 VAL 108 - HB2 LYS+ 112 10.49 +/- 1.07 0.019% * 0.1283% (0.38 0.02 0.02) = 0.000% HG LEU 63 - HB2 LYS+ 112 13.02 +/- 1.02 0.004% * 0.2612% (0.76 0.02 0.02) = 0.000% QG2 VAL 108 - HB VAL 42 12.86 +/- 0.80 0.005% * 0.1081% (0.32 0.02 0.02) = 0.000% QG2 VAL 24 - HB VAL 42 14.12 +/- 0.50 0.002% * 0.1747% (0.51 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB VAL 42 17.63 +/- 0.76 0.001% * 0.2881% (0.84 0.02 0.02) = 0.000% HB2 LEU 104 - HB2 LYS+ 112 19.47 +/- 0.41 0.000% * 0.0852% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 LYS+ 112 24.57 +/- 0.44 0.000% * 0.2073% (0.61 0.02 0.02) = 0.000% Distance limit 3.05 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 = 0.771, support = 6.93, residual support = 234.3: O T HB3 LYS+ 112 - HB2 LYS+ 112 1.75 +/- 0.00 97.204% * 45.9877% (0.76 6.96 234.28) = 96.920% kept * O T HD2 LYS+ 112 - HB2 LYS+ 112 3.42 +/- 0.43 2.682% * 52.9658% (1.00 6.12 234.28) = 3.080% kept HB3 LEU 71 - HB VAL 42 6.70 +/- 0.66 0.038% * 0.1445% (0.84 0.02 2.55) = 0.000% HG3 LYS+ 111 - HB2 LYS+ 112 6.29 +/- 0.70 0.069% * 0.0649% (0.38 0.02 25.63) = 0.000% QG2 THR 94 - HB VAL 42 9.47 +/- 0.29 0.004% * 0.1168% (0.68 0.02 0.02) = 0.000% QG2 THR 94 - HB2 LYS+ 112 11.45 +/- 0.41 0.001% * 0.1385% (0.80 0.02 0.02) = 0.000% HG12 ILE 89 - HB VAL 42 13.49 +/- 0.23 0.000% * 0.0450% (0.26 0.02 0.02) = 0.000% T HD2 LYS+ 112 - HB VAL 42 17.77 +/- 1.00 0.000% * 0.1458% (0.84 0.02 0.02) = 0.000% T HB3 LYS+ 112 - HB VAL 42 17.36 +/- 0.47 0.000% * 0.1114% (0.64 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB VAL 42 17.75 +/- 0.53 0.000% * 0.0547% (0.32 0.02 0.02) = 0.000% HG12 ILE 89 - HB2 LYS+ 112 18.67 +/- 0.64 0.000% * 0.0534% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 LYS+ 112 24.68 +/- 0.60 0.000% * 0.1714% (0.99 0.02 0.02) = 0.000% Distance limit 2.43 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 = 234.3: * O T HA LYS+ 112 - HG2 LYS+ 112 2.45 +/- 0.48 99.994% * 99.4944% (1.00 6.08 234.28) = 100.000% kept HB2 HIS 122 - HG2 LYS+ 112 16.09 +/- 0.56 0.003% * 0.2937% (0.90 0.02 0.02) = 0.000% HB THR 46 - HG2 LYS+ 112 14.29 +/- 1.29 0.003% * 0.2119% (0.65 0.02 0.02) = 0.000% Distance limit 3.65 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 = 234.3: * O T HB2 LYS+ 112 - HG2 LYS+ 112 2.83 +/- 0.12 99.844% * 97.6176% (1.00 6.74 234.28) = 100.000% kept HB3 PRO 93 - HG2 LYS+ 112 8.92 +/- 1.21 0.124% * 0.1410% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG2 LYS+ 112 16.33 +/- 0.75 0.003% * 0.2839% (0.98 0.02 0.02) = 0.000% T HB VAL 42 - HG2 LYS+ 112 16.30 +/- 0.82 0.003% * 0.2740% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG2 LYS+ 112 16.73 +/- 1.01 0.003% * 0.2740% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HG2 LYS+ 112 12.46 +/- 1.13 0.016% * 0.0447% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HG2 LYS+ 112 16.91 +/- 0.91 0.002% * 0.1299% (0.45 0.02 0.02) = 0.000% HB3 LEU 73 - HG2 LYS+ 112 20.88 +/- 1.08 0.001% * 0.2839% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HG2 LYS+ 112 17.29 +/- 0.94 0.002% * 0.0722% (0.25 0.02 0.02) = 0.000% HG LEU 98 - HG2 LYS+ 112 19.65 +/- 1.06 0.001% * 0.0988% (0.34 0.02 0.02) = 0.000% QB LEU 98 - HG2 LYS+ 112 19.14 +/- 0.61 0.001% * 0.0805% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG2 LYS+ 112 26.06 +/- 1.35 0.000% * 0.2871% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG2 LYS+ 112 28.42 +/- 1.12 0.000% * 0.2598% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HG2 LYS+ 112 27.83 +/- 1.73 0.000% * 0.1524% (0.53 0.02 0.02) = 0.000% Distance limit 3.66 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 = 6.98, residual support = 234.3: * O T HG3 LYS+ 112 - HG2 LYS+ 112 1.75 +/- 0.00 99.996% * 99.4317% (1.00 6.98 234.28) = 100.000% kept HG LEU 63 - HG2 LYS+ 112 11.28 +/- 1.24 0.002% * 0.2177% (0.76 0.02 0.02) = 0.000% QG2 VAL 108 - HG2 LYS+ 112 10.52 +/- 0.85 0.002% * 0.1069% (0.38 0.02 0.02) = 0.000% HB2 LEU 104 - HG2 LYS+ 112 18.47 +/- 0.60 0.000% * 0.0710% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HG2 LYS+ 112 23.28 +/- 0.93 0.000% * 0.1728% (0.61 0.02 0.02) = 0.000% Distance limit 2.56 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 = 0.881, support = 6.6, residual support = 234.3: O T HB3 LYS+ 112 - HG2 LYS+ 112 2.84 +/- 0.24 55.842% * 44.0748% (0.76 6.73 234.28) = 50.331% kept * O T HD2 LYS+ 112 - HG2 LYS+ 112 2.97 +/- 0.14 43.761% * 55.5006% (1.00 6.47 234.28) = 49.668% kept HG3 LYS+ 111 - HG2 LYS+ 112 6.88 +/- 0.77 0.371% * 0.0644% (0.38 0.02 25.63) = 0.000% QG2 THR 94 - HG2 LYS+ 112 10.64 +/- 0.82 0.024% * 0.1373% (0.80 0.02 0.02) = 0.000% HG12 ILE 89 - HG2 LYS+ 112 17.68 +/- 1.05 0.001% * 0.0529% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HG2 LYS+ 112 22.83 +/- 0.94 0.000% * 0.1700% (0.99 0.02 0.02) = 0.000% Distance limit 3.00 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 = 5.76, residual support = 234.3: * O T HA LYS+ 112 - HG3 LYS+ 112 3.42 +/- 0.31 99.978% * 99.4670% (1.00 5.76 234.28) = 100.000% kept HB THR 46 - HG3 LYS+ 112 15.05 +/- 0.97 0.015% * 0.2233% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HG3 LYS+ 112 17.34 +/- 0.56 0.006% * 0.3096% (0.90 0.02 0.02) = 0.000% Distance limit 3.89 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 = 5.76, residual support = 234.3: * O T HB2 LYS+ 112 - HG3 LYS+ 112 2.37 +/- 0.18 99.964% * 97.2247% (1.00 5.76 234.28) = 100.000% kept HB3 PRO 93 - HG3 LYS+ 112 9.74 +/- 0.86 0.028% * 0.1643% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HG3 LYS+ 112 17.49 +/- 0.74 0.001% * 0.3308% (0.98 0.02 0.02) = 0.000% T HB VAL 42 - HG3 LYS+ 112 17.63 +/- 0.76 0.001% * 0.3192% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 65 - HG3 LYS+ 112 17.63 +/- 1.15 0.001% * 0.3192% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 112 13.65 +/- 0.86 0.004% * 0.0521% (0.15 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 112 17.61 +/- 0.67 0.001% * 0.1513% (0.45 0.02 0.02) = 0.000% HB3 LEU 73 - HG3 LYS+ 112 22.05 +/- 0.85 0.000% * 0.3308% (0.98 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 112 18.08 +/- 0.95 0.001% * 0.0841% (0.25 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 112 20.92 +/- 0.91 0.000% * 0.1151% (0.34 0.02 0.02) = 0.000% QB LEU 98 - HG3 LYS+ 112 20.30 +/- 0.52 0.000% * 0.0938% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HG3 LYS+ 112 27.28 +/- 1.53 0.000% * 0.3345% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 33 - HG3 LYS+ 112 29.71 +/- 1.07 0.000% * 0.3026% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HG3 LYS+ 112 28.70 +/- 1.58 0.000% * 0.1775% (0.53 0.02 0.02) = 0.000% Distance limit 3.08 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 = 6.98, residual support = 234.3: * O T HG2 LYS+ 112 - HG3 LYS+ 112 1.75 +/- 0.00 99.999% * 99.5547% (1.00 6.98 234.28) = 100.000% kept QG1 VAL 42 - HG3 LYS+ 112 12.88 +/- 0.57 0.001% * 0.2382% (0.84 0.02 0.02) = 0.000% QB ALA 47 - HG3 LYS+ 112 13.11 +/- 0.93 0.001% * 0.2071% (0.73 0.02 0.02) = 0.000% Distance limit 2.73 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 = 0.94, support = 5.8, residual support = 234.3: * O T HD2 LYS+ 112 - HG3 LYS+ 112 2.38 +/- 0.09 73.205% * 51.2252% (1.00 5.47 234.28) = 74.477% kept O HB3 LYS+ 112 - HG3 LYS+ 112 2.83 +/- 0.12 26.600% * 48.3110% (0.76 6.75 234.28) = 25.523% kept HG3 LYS+ 111 - HG3 LYS+ 112 7.08 +/- 0.73 0.189% * 0.0703% (0.38 0.02 25.63) = 0.000% QG2 THR 94 - HG3 LYS+ 112 11.49 +/- 0.60 0.006% * 0.1500% (0.80 0.02 0.02) = 0.000% HG12 ILE 89 - HG3 LYS+ 112 18.62 +/- 0.88 0.000% * 0.0578% (0.31 0.02 0.02) = 0.000% HB3 LEU 71 - HG3 LYS+ 112 24.14 +/- 0.67 0.000% * 0.1857% (0.99 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 0 structures by 0.00 A, kept. Peak 1439 (3.46, 1.20, 29.98 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 5.43, residual support = 234.3: * T HA LYS+ 112 - HD2 LYS+ 112 4.22 +/- 0.35 99.936% * 99.4346% (1.00 5.43 234.28) = 100.000% kept HB THR 46 - HD2 LYS+ 112 15.75 +/- 0.90 0.038% * 0.2369% (0.65 0.02 0.02) = 0.000% HB2 HIS 122 - HD2 LYS+ 112 16.86 +/- 0.93 0.026% * 0.3285% (0.90 0.02 0.02) = 0.000% Distance limit 4.99 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 = 6.12, residual support = 234.3: * O T HB2 LYS+ 112 - HD2 LYS+ 112 3.42 +/- 0.43 99.690% * 97.3844% (1.00 6.12 234.28) = 100.000% kept HB3 PRO 93 - HD2 LYS+ 112 10.82 +/- 0.91 0.230% * 0.1548% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 65 - HD2 LYS+ 112 16.83 +/- 1.69 0.012% * 0.3008% (0.95 0.02 0.02) = 0.000% T HB VAL 42 - HD2 LYS+ 112 17.77 +/- 1.00 0.007% * 0.3008% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HD2 LYS+ 112 14.11 +/- 1.11 0.034% * 0.0491% (0.15 0.02 0.02) = 0.000% HG3 LYS+ 106 - HD2 LYS+ 112 18.37 +/- 0.72 0.005% * 0.3117% (0.98 0.02 0.02) = 0.000% QB ALA 84 - HD2 LYS+ 112 18.62 +/- 0.70 0.005% * 0.1426% (0.45 0.02 0.02) = 0.000% QB ALA 124 - HD2 LYS+ 112 17.39 +/- 1.00 0.008% * 0.0793% (0.25 0.02 0.02) = 0.000% HB3 LEU 73 - HD2 LYS+ 112 22.43 +/- 1.05 0.002% * 0.3117% (0.98 0.02 0.02) = 0.000% QB LEU 98 - HD2 LYS+ 112 20.82 +/- 0.65 0.003% * 0.0884% (0.28 0.02 0.02) = 0.000% HG LEU 98 - HD2 LYS+ 112 21.60 +/- 0.88 0.002% * 0.1085% (0.34 0.02 0.02) = 0.000% HG3 LYS+ 102 - HD2 LYS+ 112 27.89 +/- 1.34 0.000% * 0.3152% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 33 - HD2 LYS+ 112 29.86 +/- 1.41 0.000% * 0.2852% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HD2 LYS+ 112 28.35 +/- 1.96 0.000% * 0.1673% (0.53 0.02 0.02) = 0.000% Distance limit 4.78 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 = 6.47, residual support = 234.3: * O T HG2 LYS+ 112 - HD2 LYS+ 112 2.97 +/- 0.14 99.976% * 99.5198% (1.00 6.47 234.28) = 100.000% kept QG1 VAL 42 - HD2 LYS+ 112 13.09 +/- 0.80 0.015% * 0.2569% (0.84 0.02 0.02) = 0.000% QB ALA 47 - HD2 LYS+ 112 14.06 +/- 0.83 0.010% * 0.2233% (0.73 0.02 0.02) = 0.000% Distance limit 3.60 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 = 5.47, residual support = 234.3: * O T HG3 LYS+ 112 - HD2 LYS+ 112 2.38 +/- 0.09 99.985% * 99.2755% (1.00 5.47 234.28) = 100.000% kept HG LEU 63 - HD2 LYS+ 112 12.15 +/- 1.50 0.008% * 0.2775% (0.76 0.02 0.02) = 0.000% QG2 VAL 108 - HD2 LYS+ 112 12.25 +/- 1.09 0.007% * 0.1363% (0.38 0.02 0.02) = 0.000% HB2 LEU 104 - HD2 LYS+ 112 20.14 +/- 0.76 0.000% * 0.0905% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HD2 LYS+ 112 24.92 +/- 0.71 0.000% * 0.2202% (0.61 0.02 0.02) = 0.000% Distance limit 2.53 A violated in 0 structures by 0.00 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 2.42 +/- 0.11 100.000% *100.0000% (1.00 2.00 13.57) = 100.000% kept Distance limit 2.85 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 2.42 +/- 0.11 99.969% * 96.8416% (1.00 2.00 13.57) = 100.000% kept HA ILE 56 - QB ASP- 113 10.15 +/- 0.20 0.019% * 0.6265% (0.65 0.02 0.02) = 0.000% T HA PHE 59 - QB ASP- 113 11.33 +/- 0.29 0.010% * 0.5483% (0.57 0.02 0.02) = 0.000% HA LEU 123 - QB ASP- 113 16.04 +/- 0.24 0.001% * 0.5095% (0.53 0.02 0.02) = 0.000% HA LYS+ 99 - QB ASP- 113 20.85 +/- 0.43 0.000% * 0.8089% (0.84 0.02 0.02) = 0.000% HA ASN 35 - QB ASP- 113 25.90 +/- 0.43 0.000% * 0.6652% (0.69 0.02 0.02) = 0.000% Distance limit 3.10 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 = 0.922, support = 3.16, residual support = 49.8: * O T QB GLU- 114 - HA GLU- 114 2.22 +/- 0.09 76.650% * 79.4767% (0.97 3.00 40.63) = 95.114% kept O T HB2 LEU 115 - HA LEU 115 2.79 +/- 0.13 20.146% * 15.4944% (0.09 6.20 227.99) = 4.874% kept T QB GLU- 114 - HA LEU 115 4.04 +/- 0.16 2.210% * 0.2438% (0.44 0.02 18.04) = 0.008% HB2 LYS+ 111 - HA GLU- 114 5.45 +/- 0.74 0.564% * 0.3987% (0.73 0.02 4.88) = 0.004% T HB2 LEU 115 - HA GLU- 114 5.58 +/- 0.06 0.303% * 0.1087% (0.20 0.02 18.04) = 0.001% HB2 LYS+ 111 - HA LEU 115 6.67 +/- 0.53 0.119% * 0.1835% (0.33 0.02 0.02) = 0.000% HG3 PRO 58 - HA LEU 115 10.92 +/- 0.51 0.006% * 0.0563% (0.10 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 14.59 +/- 0.53 0.001% * 0.1222% (0.22 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 17.80 +/- 1.34 0.000% * 0.2192% (0.40 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 18.53 +/- 0.39 0.000% * 0.2332% (0.42 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 21.48 +/- 1.58 0.000% * 0.4762% (0.87 0.02 0.02) = 0.000% HB2 GLN 17 - HA LEU 115 18.53 +/- 0.81 0.000% * 0.2023% (0.37 0.02 0.02) = 0.000% QB GLU- 15 - HA LEU 115 19.79 +/- 0.85 0.000% * 0.2023% (0.37 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 22.94 +/- 0.46 0.000% * 0.5068% (0.92 0.02 0.02) = 0.000% HB2 GLN 17 - HA GLU- 114 23.29 +/- 0.81 0.000% * 0.4396% (0.80 0.02 0.02) = 0.000% QB GLU- 15 - HA GLU- 114 23.64 +/- 0.93 0.000% * 0.4396% (0.80 0.02 0.02) = 0.000% HB3 PRO 68 - HA LEU 115 18.93 +/- 1.00 0.000% * 0.1039% (0.19 0.02 0.02) = 0.000% HB3 PRO 68 - HA GLU- 114 22.76 +/- 1.24 0.000% * 0.2257% (0.41 0.02 0.02) = 0.000% HB3 GLU- 25 - HA GLU- 114 31.32 +/- 0.62 0.000% * 0.5194% (0.95 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LEU 115 27.91 +/- 0.52 0.000% * 0.2390% (0.44 0.02 0.02) = 0.000% HG3 GLN 30 - HA LEU 115 21.86 +/- 0.69 0.000% * 0.0342% (0.06 0.02 0.02) = 0.000% HG3 GLN 30 - HA GLU- 114 25.82 +/- 0.79 0.000% * 0.0743% (0.14 0.02 0.02) = 0.000% Distance limit 2.66 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 = 0.909, support = 3.61, residual support = 36.9: * O T QG GLU- 114 - HA GLU- 114 3.25 +/- 0.28 74.402% * 61.8724% (1.00 3.46 40.63) = 83.430% kept T QG GLU- 114 - HA LEU 115 4.21 +/- 0.76 25.554% * 35.7768% (0.46 4.35 18.04) = 16.570% kept HG2 MET 92 - HA GLU- 114 14.76 +/- 1.12 0.009% * 0.3577% (1.00 0.02 0.02) = 0.000% HG2 MET 92 - HA LEU 115 13.23 +/- 0.88 0.018% * 0.1646% (0.46 0.02 0.02) = 0.000% HG2 PRO 52 - HA LEU 115 14.61 +/- 0.48 0.010% * 0.1133% (0.32 0.02 0.02) = 0.000% HG2 PRO 52 - HA GLU- 114 16.68 +/- 0.54 0.004% * 0.2463% (0.69 0.02 0.02) = 0.000% HB2 GLU- 79 - HA LEU 115 21.79 +/- 1.04 0.001% * 0.1617% (0.45 0.02 0.02) = 0.000% HB2 GLU- 79 - HA GLU- 114 25.22 +/- 1.10 0.000% * 0.3514% (0.98 0.02 0.02) = 0.000% HG3 GLU- 36 - HA GLU- 114 30.59 +/- 0.98 0.000% * 0.3577% (1.00 0.02 0.02) = 0.000% HG3 GLU- 36 - HA LEU 115 27.56 +/- 1.01 0.000% * 0.1646% (0.46 0.02 0.02) = 0.000% HG3 GLU- 25 - HA GLU- 114 32.89 +/- 0.59 0.000% * 0.1745% (0.49 0.02 0.02) = 0.000% HG3 GLU- 25 - HA LEU 115 29.62 +/- 0.48 0.000% * 0.0803% (0.22 0.02 0.02) = 0.000% QB MET 11 - HA GLU- 114 33.66 +/- 1.53 0.000% * 0.1223% (0.34 0.02 0.02) = 0.000% QB MET 11 - HA LEU 115 29.76 +/- 1.48 0.000% * 0.0563% (0.16 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.01 A, kept. Peak 1451 (4.14, 2.00, 29.90 ppm): 8 chemical-shift based assignments, quality = 0.956, support = 3.05, residual support = 39.9: * O T HA GLU- 114 - QB GLU- 114 2.22 +/- 0.09 97.089% * 47.4651% (0.97 3.00 40.63) = 96.862% kept T HA LEU 115 - QB GLU- 114 4.04 +/- 0.16 2.906% * 51.3781% (0.66 4.73 18.04) = 3.138% kept HA CYS 53 - QB GLU- 114 12.85 +/- 0.75 0.003% * 0.0626% (0.19 0.02 0.02) = 0.000% HA1 GLY 101 - QB GLU- 114 17.99 +/- 0.79 0.000% * 0.3054% (0.93 0.02 0.02) = 0.000% T HA ARG+ 54 - QB GLU- 114 15.60 +/- 0.79 0.001% * 0.0554% (0.17 0.02 0.02) = 0.000% HA ALA 34 - QB GLU- 114 20.55 +/- 0.50 0.000% * 0.2643% (0.81 0.02 0.02) = 0.000% HA ASN 28 - QB GLU- 114 21.18 +/- 0.61 0.000% * 0.2047% (0.62 0.02 0.02) = 0.000% HA THR 26 - QB GLU- 114 24.36 +/- 0.62 0.000% * 0.2643% (0.81 0.02 0.02) = 0.000% Distance limit 2.91 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 = 3.51, residual support = 40.6: * O T QG GLU- 114 - QB GLU- 114 2.09 +/- 0.04 99.994% * 97.4962% (0.96 3.51 40.63) = 100.000% kept HG2 MET 92 - QB GLU- 114 11.67 +/- 1.13 0.004% * 0.5563% (0.96 0.02 0.02) = 0.000% HG2 PRO 52 - QB GLU- 114 13.55 +/- 0.71 0.001% * 0.3830% (0.66 0.02 0.02) = 0.000% HB2 GLU- 79 - QB GLU- 114 20.74 +/- 1.11 0.000% * 0.5465% (0.95 0.02 0.02) = 0.000% HG3 GLU- 36 - QB GLU- 114 26.42 +/- 0.88 0.000% * 0.5563% (0.96 0.02 0.02) = 0.000% T HG3 GLU- 25 - QB GLU- 114 27.63 +/- 0.64 0.000% * 0.2714% (0.47 0.02 0.02) = 0.000% QB MET 11 - QB GLU- 114 29.65 +/- 1.32 0.000% * 0.1902% (0.33 0.02 0.02) = 0.000% Distance limit 2.73 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 = 0.926, support = 3.66, residual support = 35.5: * O T HA GLU- 114 - QG GLU- 114 3.25 +/- 0.28 74.393% * 53.0728% (1.00 3.46 40.63) = 77.136% kept T HA LEU 115 - QG GLU- 114 4.21 +/- 0.76 25.549% * 45.8055% (0.69 4.35 18.04) = 22.863% kept HA CYS 53 - QG GLU- 114 11.50 +/- 0.67 0.042% * 0.0607% (0.20 0.02 0.02) = 0.000% HA1 GLY 101 - QG GLU- 114 18.97 +/- 0.86 0.002% * 0.2961% (0.96 0.02 0.02) = 0.000% HA ARG+ 54 - QG GLU- 114 14.14 +/- 0.68 0.012% * 0.0537% (0.17 0.02 0.02) = 0.000% HA ALA 34 - QG GLU- 114 21.32 +/- 0.47 0.001% * 0.2563% (0.83 0.02 0.02) = 0.000% HA ASN 28 - QG GLU- 114 21.51 +/- 0.58 0.001% * 0.1985% (0.65 0.02 0.02) = 0.000% HA THR 26 - QG GLU- 114 24.40 +/- 0.69 0.000% * 0.2563% (0.83 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.10 A, kept. Peak 1455 (2.00, 2.31, 37.32 ppm): 11 chemical-shift based assignments, quality = 0.926, support = 3.19, residual support = 35.2: * O T QB GLU- 114 - QG GLU- 114 2.09 +/- 0.04 61.745% * 74.2208% (0.96 3.51 40.63) = 84.690% kept HB2 LYS+ 111 - QG GLU- 114 2.44 +/- 0.53 35.317% * 23.4512% (0.72 1.47 4.88) = 15.306% kept HB2 LEU 115 - QG GLU- 114 3.86 +/- 0.84 2.936% * 0.0868% (0.20 0.02 18.04) = 0.005% HG3 PRO 58 - QG GLU- 114 12.11 +/- 0.80 0.002% * 0.0977% (0.22 0.02 0.02) = 0.000% HB ILE 19 - QG GLU- 114 19.40 +/- 0.65 0.000% * 0.4051% (0.92 0.02 0.02) = 0.000% HG2 PRO 68 - QG GLU- 114 20.06 +/- 1.41 0.000% * 0.3807% (0.87 0.02 0.02) = 0.000% HB2 GLN 17 - QG GLU- 114 20.08 +/- 0.90 0.000% * 0.3514% (0.80 0.02 0.02) = 0.000% QB GLU- 15 - QG GLU- 114 20.98 +/- 0.87 0.000% * 0.3514% (0.80 0.02 0.02) = 0.000% HB3 PRO 68 - QG GLU- 114 21.02 +/- 0.98 0.000% * 0.1804% (0.41 0.02 0.02) = 0.000% T HB3 GLU- 25 - QG GLU- 114 26.22 +/- 0.67 0.000% * 0.4151% (0.94 0.02 0.02) = 0.000% HG3 GLN 30 - QG GLU- 114 22.00 +/- 0.83 0.000% * 0.0594% (0.14 0.02 0.02) = 0.000% Distance limit 2.45 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 = 0.686, support = 5.7, residual support = 199.2: * O T HB2 LEU 115 - HA LEU 115 2.79 +/- 0.13 17.378% * 84.0902% (0.84 6.20 227.99) = 79.913% kept O T QB GLU- 114 - HA GLU- 114 2.22 +/- 0.09 67.435% * 3.4375% (0.07 3.00 40.63) = 12.676% kept O HB3 ARG+ 54 - HA ARG+ 54 2.95 +/- 0.13 12.946% * 10.4520% (0.13 4.94 159.82) = 7.400% kept T QB GLU- 114 - HA LEU 115 4.04 +/- 0.16 1.897% * 0.0838% (0.26 0.02 18.04) = 0.009% T HB2 LEU 115 - HA GLU- 114 5.58 +/- 0.06 0.263% * 0.0742% (0.23 0.02 18.04) = 0.001% HG3 PRO 58 - HA ARG+ 54 7.02 +/- 0.22 0.068% * 0.1518% (0.47 0.02 0.02) = 0.001% HG3 PRO 58 - HA LEU 115 10.92 +/- 0.51 0.005% * 0.2708% (0.83 0.02 0.02) = 0.000% HB2 LEU 67 - HA LEU 115 13.10 +/- 1.32 0.002% * 0.2173% (0.67 0.02 0.02) = 0.000% T HB2 LEU 115 - HA ARG+ 54 12.72 +/- 0.40 0.002% * 0.1522% (0.47 0.02 0.02) = 0.000% HB VAL 18 - HA LEU 115 15.10 +/- 1.27 0.001% * 0.1428% (0.44 0.02 0.02) = 0.000% HG3 PRO 58 - HA GLU- 114 14.59 +/- 0.53 0.001% * 0.0741% (0.23 0.02 0.02) = 0.000% HB VAL 18 - HA ARG+ 54 15.62 +/- 0.46 0.001% * 0.0800% (0.25 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA LEU 115 15.47 +/- 0.26 0.001% * 0.0755% (0.23 0.02 0.02) = 0.000% HG2 PRO 68 - HA LEU 115 17.80 +/- 1.34 0.000% * 0.1217% (0.37 0.02 0.02) = 0.000% T QB GLU- 114 - HA ARG+ 54 15.60 +/- 0.79 0.001% * 0.0470% (0.14 0.02 0.02) = 0.000% HB2 LEU 67 - HA GLU- 114 17.16 +/- 1.46 0.000% * 0.0595% (0.18 0.02 0.02) = 0.000% HB ILE 19 - HA LEU 115 18.53 +/- 0.39 0.000% * 0.1018% (0.31 0.02 0.02) = 0.000% HB2 LEU 67 - HA ARG+ 54 20.33 +/- 0.60 0.000% * 0.1218% (0.37 0.02 0.02) = 0.000% HB ILE 19 - HA ARG+ 54 20.63 +/- 0.37 0.000% * 0.0571% (0.18 0.02 0.02) = 0.000% HB VAL 18 - HA GLU- 114 19.84 +/- 1.32 0.000% * 0.0391% (0.12 0.02 0.02) = 0.000% HB3 ARG+ 54 - HA GLU- 114 17.94 +/- 0.36 0.000% * 0.0206% (0.06 0.02 0.02) = 0.000% HG2 PRO 68 - HA GLU- 114 21.48 +/- 1.58 0.000% * 0.0333% (0.10 0.02 0.02) = 0.000% HG2 PRO 68 - HA ARG+ 54 24.23 +/- 0.94 0.000% * 0.0682% (0.21 0.02 0.02) = 0.000% HB ILE 19 - HA GLU- 114 22.94 +/- 0.46 0.000% * 0.0279% (0.09 0.02 0.02) = 0.000% Distance limit 2.82 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 = 0.385, support = 6.32, residual support = 228.0: O T HB3 LEU 115 - HA LEU 115 2.27 +/- 0.18 87.620% * 25.8336% (0.26 6.34 227.99) = 72.781% kept * O T HG LEU 115 - HA LEU 115 3.53 +/- 0.50 11.764% * 71.9559% (0.72 6.28 227.99) = 27.218% kept QB ALA 120 - HA LEU 115 7.31 +/- 0.23 0.077% * 0.2292% (0.72 0.02 0.02) = 0.001% T HG LEU 115 - HA GLU- 114 6.69 +/- 0.59 0.146% * 0.0627% (0.20 0.02 18.04) = 0.000% QB ALA 120 - HA GLU- 114 7.47 +/- 0.22 0.067% * 0.0627% (0.20 0.02 0.02) = 0.000% T HB3 LEU 115 - HA GLU- 114 6.31 +/- 0.23 0.189% * 0.0223% (0.07 0.02 18.04) = 0.000% HD2 LYS+ 121 - HA LEU 115 8.85 +/- 1.65 0.049% * 0.0588% (0.19 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA GLU- 114 8.87 +/- 2.09 0.067% * 0.0161% (0.05 0.02 0.02) = 0.000% T HG LEU 115 - HA ARG+ 54 12.58 +/- 0.65 0.003% * 0.1285% (0.41 0.02 0.02) = 0.000% T HB3 LEU 40 - HA LEU 115 14.41 +/- 0.40 0.001% * 0.2618% (0.83 0.02 0.02) = 0.000% T HG LEU 67 - HA LEU 115 13.45 +/- 2.16 0.003% * 0.1086% (0.34 0.02 0.02) = 0.000% T HG LEU 40 - HA LEU 115 13.04 +/- 0.40 0.002% * 0.0815% (0.26 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LEU 115 15.43 +/- 0.42 0.001% * 0.1602% (0.51 0.02 0.02) = 0.000% T HB3 LEU 115 - HA ARG+ 54 12.83 +/- 0.29 0.003% * 0.0457% (0.14 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ARG+ 54 14.93 +/- 0.42 0.001% * 0.0898% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA LEU 115 15.04 +/- 0.54 0.001% * 0.0735% (0.23 0.02 0.02) = 0.000% QB ALA 120 - HA ARG+ 54 17.70 +/- 0.35 0.000% * 0.1285% (0.41 0.02 0.02) = 0.000% T HB3 LEU 40 - HA GLU- 114 17.36 +/- 0.43 0.000% * 0.0716% (0.23 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA ARG+ 54 16.08 +/- 0.70 0.001% * 0.0412% (0.13 0.02 0.02) = 0.000% T QG2 THR 26 - HA LEU 115 19.26 +/- 0.61 0.000% * 0.0901% (0.28 0.02 0.02) = 0.000% HG LEU 67 - HA GLU- 114 17.17 +/- 2.47 0.001% * 0.0297% (0.09 0.02 0.02) = 0.000% T HG LEU 40 - HA GLU- 114 15.97 +/- 0.50 0.001% * 0.0223% (0.07 0.02 0.02) = 0.000% QG2 THR 26 - HA ARG+ 54 20.23 +/- 0.60 0.000% * 0.0505% (0.16 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA GLU- 114 19.91 +/- 0.45 0.000% * 0.0438% (0.14 0.02 0.02) = 0.000% T HG LEU 67 - HA ARG+ 54 21.50 +/- 1.06 0.000% * 0.0609% (0.19 0.02 0.02) = 0.000% T HB3 LEU 40 - HA ARG+ 54 24.81 +/- 0.78 0.000% * 0.1468% (0.46 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA GLU- 114 19.62 +/- 0.58 0.000% * 0.0201% (0.06 0.02 0.02) = 0.000% T HG LEU 40 - HA ARG+ 54 23.66 +/- 0.95 0.000% * 0.0457% (0.14 0.02 0.02) = 0.000% HD2 LYS+ 121 - HA ARG+ 54 23.31 +/- 1.37 0.000% * 0.0330% (0.10 0.02 0.02) = 0.000% T QG2 THR 26 - HA GLU- 114 22.56 +/- 0.67 0.000% * 0.0247% (0.08 0.02 0.02) = 0.000% Distance limit 3.09 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 = 0.835, support = 6.2, residual support = 228.0: * T QD1 LEU 115 - HA LEU 115 3.95 +/- 0.15 94.851% * 99.1776% (0.84 6.20 227.99) = 99.994% kept T QD1 LEU 115 - HA GLU- 114 6.75 +/- 0.49 4.279% * 0.0876% (0.23 0.02 18.04) = 0.004% T QD1 LEU 115 - HA ARG+ 54 8.87 +/- 0.21 0.760% * 0.1794% (0.47 0.02 0.02) = 0.001% QG1 VAL 75 - HA LEU 115 13.83 +/- 0.80 0.056% * 0.3028% (0.79 0.02 0.02) = 0.000% QG1 VAL 75 - HA ARG+ 54 14.85 +/- 0.60 0.035% * 0.1698% (0.44 0.02 0.02) = 0.000% QG1 VAL 75 - HA GLU- 114 16.58 +/- 0.80 0.018% * 0.0828% (0.22 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.10 A, kept. Peak 1461 (0.59, 4.12, 59.41 ppm): 21 chemical-shift based assignments, quality = 0.806, support = 7.44, residual support = 228.0: * T QD2 LEU 115 - HA LEU 115 2.93 +/- 0.26 92.933% * 97.6440% (0.81 7.44 227.99) = 99.986% kept QD1 LEU 63 - HA LEU 115 5.14 +/- 0.56 4.127% * 0.2571% (0.79 0.02 0.02) = 0.012% T QD2 LEU 115 - HA GLU- 114 6.00 +/- 0.20 1.559% * 0.0718% (0.22 0.02 18.04) = 0.001% QD2 LEU 63 - HA LEU 115 6.44 +/- 0.63 1.043% * 0.1020% (0.31 0.02 0.02) = 0.001% QD1 LEU 63 - HA GLU- 114 8.87 +/- 0.61 0.140% * 0.0704% (0.22 0.02 0.02) = 0.000% T QD2 LEU 115 - HA ARG+ 54 10.84 +/- 0.28 0.043% * 0.1471% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HA LEU 115 11.80 +/- 0.50 0.024% * 0.2077% (0.64 0.02 0.02) = 0.000% QD2 LEU 63 - HA GLU- 114 9.73 +/- 0.62 0.080% * 0.0279% (0.09 0.02 0.02) = 0.000% QD1 LEU 63 - HA ARG+ 54 13.00 +/- 0.33 0.014% * 0.1442% (0.44 0.02 0.02) = 0.000% QD1 LEU 73 - HA LEU 115 15.04 +/- 0.44 0.005% * 0.2571% (0.79 0.02 0.02) = 0.000% QD1 LEU 104 - HA GLU- 114 13.14 +/- 0.48 0.012% * 0.0568% (0.17 0.02 0.02) = 0.000% QD2 LEU 80 - HA LEU 115 18.29 +/- 0.48 0.002% * 0.2571% (0.79 0.02 0.02) = 0.000% QD2 LEU 63 - HA ARG+ 54 14.67 +/- 0.82 0.007% * 0.0572% (0.18 0.02 0.02) = 0.000% QD1 LEU 73 - HA ARG+ 54 18.81 +/- 0.30 0.001% * 0.1442% (0.44 0.02 0.02) = 0.000% QD2 LEU 80 - HA ARG+ 54 19.00 +/- 0.71 0.001% * 0.1442% (0.44 0.02 0.02) = 0.000% QG1 VAL 83 - HA LEU 115 18.42 +/- 0.36 0.002% * 0.0839% (0.26 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLU- 114 18.20 +/- 0.54 0.002% * 0.0704% (0.22 0.02 0.02) = 0.000% QD1 LEU 104 - HA ARG+ 54 22.39 +/- 0.44 0.001% * 0.1165% (0.36 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLU- 114 20.98 +/- 0.55 0.001% * 0.0704% (0.22 0.02 0.02) = 0.000% QG1 VAL 83 - HA ARG+ 54 21.27 +/- 0.51 0.001% * 0.0470% (0.14 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLU- 114 20.59 +/- 0.46 0.001% * 0.0230% (0.07 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 2 structures by 0.06 A, kept. Peak 1462 (4.12, 1.98, 42.01 ppm): 9 chemical-shift based assignments, quality = 0.835, support = 6.2, residual support = 228.0: * O T HA LEU 115 - HB2 LEU 115 2.79 +/- 0.13 98.391% * 98.1568% (0.84 6.20 227.99) = 99.998% kept T HA GLU- 114 - HB2 LEU 115 5.58 +/- 0.06 1.594% * 0.1294% (0.34 0.02 18.04) = 0.002% T HA ARG+ 54 - HB2 LEU 115 12.72 +/- 0.40 0.012% * 0.3501% (0.92 0.02 0.02) = 0.000% HA ALA 124 - HB2 LEU 115 18.00 +/- 0.52 0.001% * 0.3168% (0.84 0.02 0.02) = 0.000% HA LYS+ 81 - HB2 LEU 115 20.66 +/- 0.58 0.001% * 0.1559% (0.41 0.02 0.02) = 0.000% HA ALA 34 - HB2 LEU 115 22.86 +/- 0.49 0.000% * 0.2605% (0.69 0.02 0.02) = 0.000% HA ASN 28 - HB2 LEU 115 23.88 +/- 0.67 0.000% * 0.3290% (0.87 0.02 0.02) = 0.000% HA1 GLY 101 - HB2 LEU 115 22.11 +/- 0.94 0.000% * 0.1846% (0.49 0.02 0.02) = 0.000% HA GLU- 36 - HB2 LEU 115 28.78 +/- 0.46 0.000% * 0.1171% (0.31 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.437, support = 6.17, residual support = 228.0: O T HB3 LEU 115 - HB2 LEU 115 1.75 +/- 0.00 90.543% * 25.6308% (0.31 6.15 227.99) = 77.022% kept * O T HG LEU 115 - HB2 LEU 115 2.61 +/- 0.25 9.448% * 73.2809% (0.87 6.25 227.99) = 22.978% kept QB ALA 120 - HB2 LEU 115 8.71 +/- 0.32 0.006% * 0.2344% (0.87 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB2 LEU 115 11.46 +/- 1.71 0.002% * 0.0602% (0.22 0.02 0.02) = 0.000% T HB3 LEU 40 - HB2 LEU 115 16.81 +/- 0.54 0.000% * 0.2679% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 74 - HB2 LEU 115 15.63 +/- 0.57 0.000% * 0.1639% (0.61 0.02 0.02) = 0.000% HG LEU 67 - HB2 LEU 115 15.32 +/- 1.94 0.000% * 0.1111% (0.41 0.02 0.02) = 0.000% T HG LEU 40 - HB2 LEU 115 15.43 +/- 0.54 0.000% * 0.0834% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB2 LEU 115 15.55 +/- 0.58 0.000% * 0.0751% (0.28 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LEU 115 19.93 +/- 0.72 0.000% * 0.0922% (0.34 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 = 228.0: * O T QD1 LEU 115 - HB2 LEU 115 2.39 +/- 0.09 99.997% * 99.6857% (1.00 6.00 227.99) = 100.000% kept QG1 VAL 75 - HB2 LEU 115 13.99 +/- 0.80 0.003% * 0.3143% (0.95 0.02 0.02) = 0.000% Distance limit 3.26 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 = 228.0: * O T QD2 LEU 115 - HB2 LEU 115 2.98 +/- 0.38 98.251% * 98.7875% (0.97 7.24 227.99) = 99.996% kept QD1 LEU 63 - HB2 LEU 115 6.52 +/- 0.58 1.304% * 0.2676% (0.95 0.02 0.02) = 0.004% QD2 LEU 63 - HB2 LEU 115 8.01 +/- 0.77 0.424% * 0.1062% (0.38 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 LEU 115 14.05 +/- 0.59 0.012% * 0.2162% (0.76 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 LEU 115 16.12 +/- 0.51 0.005% * 0.2676% (0.95 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LEU 115 18.63 +/- 0.51 0.002% * 0.2676% (0.95 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LEU 115 19.07 +/- 0.50 0.002% * 0.0873% (0.31 0.02 0.02) = 0.000% Distance limit 3.56 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 = 0.724, support = 6.28, residual support = 228.0: * O T HA LEU 115 - HG LEU 115 3.53 +/- 0.50 95.547% * 97.4747% (0.72 6.28 227.99) = 99.994% kept T HA GLU- 114 - HG LEU 115 6.69 +/- 0.59 3.324% * 0.1268% (0.30 0.02 18.04) = 0.005% HA ALA 34 - HG LEU 40 8.52 +/- 0.62 0.666% * 0.0867% (0.20 0.02 0.02) = 0.001% T HA ARG+ 54 - HG LEU 115 12.58 +/- 0.65 0.071% * 0.3431% (0.80 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 40 10.34 +/- 0.70 0.199% * 0.0614% (0.14 0.02 0.02) = 0.000% T HA LEU 115 - HG LEU 40 13.04 +/- 0.40 0.049% * 0.1054% (0.25 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 40 14.02 +/- 1.75 0.046% * 0.1054% (0.25 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 40 14.11 +/- 1.04 0.032% * 0.1095% (0.26 0.02 0.02) = 0.000% HA ALA 124 - HG LEU 115 16.89 +/- 0.86 0.009% * 0.3104% (0.72 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 40 13.89 +/- 0.15 0.032% * 0.0390% (0.09 0.02 0.02) = 0.000% T HA GLU- 114 - HG LEU 40 15.97 +/- 0.50 0.014% * 0.0431% (0.10 0.02 0.02) = 0.000% HA ALA 34 - HG LEU 115 22.73 +/- 1.24 0.001% * 0.2553% (0.60 0.02 0.02) = 0.000% HA ASN 28 - HG LEU 115 24.43 +/- 1.28 0.001% * 0.3224% (0.75 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 115 21.95 +/- 0.84 0.002% * 0.1528% (0.36 0.02 0.02) = 0.000% HA1 GLY 101 - HG LEU 115 22.70 +/- 1.38 0.002% * 0.1809% (0.42 0.02 0.02) = 0.000% T HA ARG+ 54 - HG LEU 40 23.66 +/- 0.95 0.001% * 0.1165% (0.27 0.02 0.02) = 0.000% HA LYS+ 81 - HG LEU 40 21.13 +/- 1.14 0.003% * 0.0519% (0.12 0.02 0.02) = 0.000% HA GLU- 36 - HG LEU 115 28.77 +/- 1.28 0.000% * 0.1147% (0.27 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.01 A, kept. Peak 1468 (1.98, 1.48, 26.92 ppm): 16 chemical-shift based assignments, quality = 0.867, support = 6.25, residual support = 228.0: * O T HB2 LEU 115 - HG LEU 115 2.61 +/- 0.25 98.926% * 98.3193% (0.87 6.25 227.99) = 99.999% kept QB GLU- 114 - HG LEU 115 6.24 +/- 0.36 0.581% * 0.0971% (0.27 0.02 18.04) = 0.001% HG3 PRO 58 - HG LEU 115 8.21 +/- 0.70 0.138% * 0.3138% (0.87 0.02 0.02) = 0.000% T HB2 LEU 67 - HG LEU 40 7.64 +/- 1.53 0.277% * 0.0855% (0.24 0.02 0.02) = 0.000% T HB2 LEU 67 - HG LEU 115 13.82 +/- 1.44 0.009% * 0.2519% (0.69 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 40 11.89 +/- 1.50 0.017% * 0.0479% (0.13 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 115 14.98 +/- 1.33 0.005% * 0.1655% (0.46 0.02 0.02) = 0.000% HB VAL 18 - HG LEU 40 12.79 +/- 2.10 0.014% * 0.0562% (0.16 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 115 13.25 +/- 0.56 0.007% * 0.0875% (0.24 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 40 12.20 +/- 1.37 0.013% * 0.0401% (0.11 0.02 0.02) = 0.000% T HB2 LEU 115 - HG LEU 40 15.43 +/- 0.54 0.003% * 0.1068% (0.29 0.02 0.02) = 0.000% HG2 PRO 68 - HG LEU 115 18.10 +/- 1.64 0.002% * 0.1410% (0.39 0.02 0.02) = 0.000% QB GLU- 114 - HG LEU 40 13.65 +/- 0.54 0.006% * 0.0330% (0.09 0.02 0.02) = 0.000% HB ILE 19 - HG LEU 115 19.26 +/- 1.29 0.001% * 0.1181% (0.33 0.02 0.02) = 0.000% HG3 PRO 58 - HG LEU 40 19.18 +/- 0.75 0.001% * 0.1066% (0.29 0.02 0.02) = 0.000% HB3 ARG+ 54 - HG LEU 40 25.05 +/- 0.90 0.000% * 0.0297% (0.08 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.03 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 = 6.09, residual support = 228.0: * O T QD1 LEU 115 - HG LEU 115 2.11 +/- 0.01 99.995% * 99.4749% (0.87 6.09 227.99) = 100.000% kept QG1 VAL 75 - HG LEU 115 14.73 +/- 1.38 0.001% * 0.3091% (0.82 0.02 0.02) = 0.000% QG1 VAL 75 - HG LEU 40 13.25 +/- 1.25 0.002% * 0.1050% (0.28 0.02 0.02) = 0.000% T QD1 LEU 115 - HG LEU 40 13.32 +/- 0.53 0.002% * 0.1110% (0.29 0.02 0.02) = 0.000% Distance limit 4.54 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 = 7.29, residual support = 228.0: * O T QD2 LEU 115 - HG LEU 115 2.09 +/- 0.01 85.113% * 98.3049% (0.84 7.29 227.99) = 99.986% kept QD1 LEU 104 - HG LEU 40 3.72 +/- 1.08 14.073% * 0.0725% (0.23 0.02 0.02) = 0.012% QD1 LEU 63 - HG LEU 115 5.94 +/- 1.18 0.502% * 0.2642% (0.82 0.02 0.02) = 0.002% QD2 LEU 63 - HG LEU 115 7.14 +/- 1.08 0.091% * 0.1048% (0.33 0.02 0.02) = 0.000% QD1 LEU 63 - HG LEU 40 7.14 +/- 0.64 0.070% * 0.0897% (0.28 0.02 0.02) = 0.000% QD2 LEU 63 - HG LEU 40 6.95 +/- 1.12 0.121% * 0.0356% (0.11 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 40 8.71 +/- 1.08 0.024% * 0.0897% (0.28 0.02 0.02) = 0.000% T QD2 LEU 115 - HG LEU 40 12.10 +/- 0.53 0.002% * 0.0915% (0.28 0.02 0.02) = 0.000% QD1 LEU 104 - HG LEU 115 14.07 +/- 0.71 0.001% * 0.2134% (0.66 0.02 0.02) = 0.000% QD1 LEU 73 - HG LEU 115 16.29 +/- 0.99 0.000% * 0.2642% (0.82 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 40 15.58 +/- 0.98 0.001% * 0.0897% (0.28 0.02 0.02) = 0.000% QD2 LEU 80 - HG LEU 115 19.32 +/- 1.02 0.000% * 0.2642% (0.82 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 40 14.92 +/- 1.15 0.001% * 0.0293% (0.09 0.02 0.02) = 0.000% QG1 VAL 83 - HG LEU 115 19.91 +/- 0.91 0.000% * 0.0862% (0.27 0.02 0.02) = 0.000% Distance limit 2.87 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 = 0.835, support = 6.2, residual support = 228.0: * T HA LEU 115 - QD1 LEU 115 3.95 +/- 0.15 94.894% * 98.1568% (0.84 6.20 227.99) = 99.991% kept T HA GLU- 114 - QD1 LEU 115 6.75 +/- 0.49 4.281% * 0.1294% (0.34 0.02 18.04) = 0.006% T HA ARG+ 54 - QD1 LEU 115 8.87 +/- 0.21 0.761% * 0.3501% (0.92 0.02 0.02) = 0.003% HA ALA 124 - QD1 LEU 115 15.27 +/- 0.53 0.030% * 0.3168% (0.84 0.02 0.02) = 0.000% HA LYS+ 81 - QD1 LEU 115 17.52 +/- 0.67 0.013% * 0.1559% (0.41 0.02 0.02) = 0.000% HA ALA 34 - QD1 LEU 115 19.21 +/- 0.50 0.007% * 0.2605% (0.69 0.02 0.02) = 0.000% HA ASN 28 - QD1 LEU 115 20.21 +/- 0.69 0.005% * 0.3290% (0.87 0.02 0.02) = 0.000% HA1 GLY 101 - QD1 LEU 115 19.43 +/- 0.97 0.007% * 0.1846% (0.49 0.02 0.02) = 0.000% HA GLU- 36 - QD1 LEU 115 24.37 +/- 0.52 0.002% * 0.1171% (0.31 0.02 0.02) = 0.000% Distance limit 4.62 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 = 1.0, support = 6.0, residual support = 228.0: * O T HB2 LEU 115 - QD1 LEU 115 2.39 +/- 0.09 98.574% * 98.7703% (1.00 6.00 227.99) = 99.997% kept HG3 PRO 58 - QD1 LEU 115 5.49 +/- 0.51 0.846% * 0.3285% (1.00 0.02 0.02) = 0.003% QB GLU- 114 - QD1 LEU 115 5.98 +/- 0.56 0.534% * 0.1016% (0.31 0.02 18.04) = 0.001% HB3 ARG+ 54 - QD1 LEU 115 9.45 +/- 0.19 0.027% * 0.0915% (0.28 0.02 0.02) = 0.000% HB2 LEU 67 - QD1 LEU 115 11.76 +/- 0.74 0.008% * 0.2636% (0.80 0.02 0.02) = 0.000% HB VAL 18 - QD1 LEU 115 11.80 +/- 0.91 0.008% * 0.1732% (0.53 0.02 0.02) = 0.000% HG2 PRO 68 - QD1 LEU 115 15.44 +/- 1.03 0.002% * 0.1476% (0.45 0.02 0.02) = 0.000% HB ILE 19 - QD1 LEU 115 15.57 +/- 0.63 0.001% * 0.1236% (0.38 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.776, support = 6.1, residual support = 228.0: * O T HG LEU 115 - QD1 LEU 115 2.11 +/- 0.01 64.669% * 72.7585% (0.87 6.09 227.99) = 83.613% kept O T HB3 LEU 115 - QD1 LEU 115 2.37 +/- 0.28 35.288% * 26.1319% (0.31 6.15 227.99) = 16.387% kept QB ALA 120 - QD1 LEU 115 7.76 +/- 0.41 0.029% * 0.2390% (0.87 0.02 0.02) = 0.000% HD2 LYS+ 121 - QD1 LEU 115 10.88 +/- 1.32 0.005% * 0.0613% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 115 12.12 +/- 0.64 0.002% * 0.1671% (0.61 0.02 0.02) = 0.000% HG LEU 67 - QD1 LEU 115 12.31 +/- 1.31 0.002% * 0.1133% (0.41 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD1 LEU 115 11.36 +/- 0.55 0.003% * 0.0766% (0.28 0.02 0.02) = 0.000% T HB3 LEU 40 - QD1 LEU 115 14.35 +/- 0.59 0.001% * 0.2731% (0.99 0.02 0.02) = 0.000% T HG LEU 40 - QD1 LEU 115 13.32 +/- 0.53 0.001% * 0.0850% (0.31 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 115 16.29 +/- 0.62 0.000% * 0.0940% (0.34 0.02 0.02) = 0.000% Distance limit 3.35 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 = 228.0: * O T QD2 LEU 115 - QD1 LEU 115 2.01 +/- 0.06 99.451% * 98.7875% (0.97 7.24 227.99) = 99.999% kept QD1 LEU 63 - QD1 LEU 115 5.17 +/- 0.50 0.435% * 0.2676% (0.95 0.02 0.02) = 0.001% QD2 LEU 63 - QD1 LEU 115 6.45 +/- 0.59 0.110% * 0.1062% (0.38 0.02 0.02) = 0.000% QD1 LEU 104 - QD1 LEU 115 12.50 +/- 0.39 0.002% * 0.2162% (0.76 0.02 0.02) = 0.000% QD1 LEU 73 - QD1 LEU 115 13.36 +/- 0.59 0.001% * 0.2676% (0.95 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 LEU 115 15.53 +/- 0.66 0.000% * 0.2676% (0.95 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 LEU 115 16.25 +/- 0.48 0.000% * 0.0873% (0.31 0.02 0.02) = 0.000% Distance limit 3.21 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 = 7.44, residual support = 228.0: * T HA LEU 115 - QD2 LEU 115 2.93 +/- 0.26 98.270% * 98.4607% (0.81 7.44 227.99) = 99.998% kept T HA GLU- 114 - QD2 LEU 115 6.00 +/- 0.20 1.662% * 0.1080% (0.33 0.02 18.04) = 0.002% T HA ARG+ 54 - QD2 LEU 115 10.84 +/- 0.28 0.046% * 0.2924% (0.89 0.02 0.02) = 0.000% HA ALA 124 - QD2 LEU 115 12.90 +/- 0.35 0.015% * 0.2645% (0.81 0.02 0.02) = 0.000% HA ALA 34 - QD2 LEU 115 18.39 +/- 0.56 0.002% * 0.2175% (0.66 0.02 0.02) = 0.000% HA ASN 28 - QD2 LEU 115 20.33 +/- 0.56 0.001% * 0.2747% (0.84 0.02 0.02) = 0.000% HA1 GLY 101 - QD2 LEU 115 18.77 +/- 0.81 0.002% * 0.1542% (0.47 0.02 0.02) = 0.000% HA LYS+ 81 - QD2 LEU 115 18.97 +/- 0.44 0.001% * 0.1302% (0.40 0.02 0.02) = 0.000% HA GLU- 36 - QD2 LEU 115 23.44 +/- 0.47 0.000% * 0.0978% (0.30 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 2 structures by 0.06 A, kept. Peak 1478 (1.98, 0.59, 23.43 ppm): 8 chemical-shift based assignments, quality = 0.965, support = 7.24, residual support = 228.0: * O T HB2 LEU 115 - QD2 LEU 115 2.98 +/- 0.38 96.233% * 98.9784% (0.97 7.24 227.99) = 99.994% kept HG3 PRO 58 - QD2 LEU 115 6.42 +/- 0.47 1.395% * 0.2729% (0.96 0.02 0.02) = 0.004% QB GLU- 114 - QD2 LEU 115 5.79 +/- 0.22 2.215% * 0.0844% (0.30 0.02 18.04) = 0.002% HB2 LEU 67 - QD2 LEU 115 10.49 +/- 1.16 0.073% * 0.2190% (0.77 0.02 0.02) = 0.000% HB VAL 18 - QD2 LEU 115 11.96 +/- 1.04 0.034% * 0.1439% (0.51 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 115 11.66 +/- 0.27 0.031% * 0.0761% (0.27 0.02 0.02) = 0.000% HG2 PRO 68 - QD2 LEU 115 13.89 +/- 1.05 0.013% * 0.1226% (0.43 0.02 0.02) = 0.000% HB ILE 19 - QD2 LEU 115 15.66 +/- 0.60 0.006% * 0.1027% (0.36 0.02 0.02) = 0.000% Distance limit 4.06 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 = 0.781, support = 7.3, residual support = 228.0: * O T HG LEU 115 - QD2 LEU 115 2.09 +/- 0.01 75.485% * 72.9310% (0.84 7.29 227.99) = 89.657% kept O T HB3 LEU 115 - QD2 LEU 115 2.61 +/- 0.36 24.293% * 26.1408% (0.30 7.35 227.99) = 10.342% kept QB ALA 120 - QD2 LEU 115 5.73 +/- 0.23 0.188% * 0.2000% (0.84 0.02 0.02) = 0.001% HD2 LYS+ 121 - QD2 LEU 115 8.92 +/- 1.25 0.019% * 0.0513% (0.21 0.02 0.02) = 0.000% HG LEU 67 - QD2 LEU 115 10.82 +/- 1.73 0.006% * 0.0948% (0.40 0.02 0.02) = 0.000% T HB3 LEU 40 - QD2 LEU 115 13.02 +/- 0.64 0.001% * 0.2285% (0.96 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 115 10.86 +/- 0.74 0.004% * 0.0641% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD2 LEU 115 12.89 +/- 0.64 0.001% * 0.1398% (0.59 0.02 0.02) = 0.000% T HG LEU 40 - QD2 LEU 115 12.10 +/- 0.53 0.002% * 0.0711% (0.30 0.02 0.02) = 0.000% QG2 THR 26 - QD2 LEU 115 16.70 +/- 0.72 0.000% * 0.0786% (0.33 0.02 0.02) = 0.000% Distance limit 2.79 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 = 228.0: * O T QD1 LEU 115 - QD2 LEU 115 2.01 +/- 0.06 99.998% * 99.7393% (0.97 7.24 227.99) = 100.000% kept QG1 VAL 75 - QD2 LEU 115 12.62 +/- 0.70 0.002% * 0.2607% (0.91 0.02 0.02) = 0.000% Distance limit 2.50 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 = 5.0, residual support = 111.9: * O T HB2 GLN 116 - HA GLN 116 3.00 +/- 0.02 99.925% * 98.7527% (1.00 5.00 111.86) = 100.000% kept HB2 PRO 58 - HA GLN 116 10.38 +/- 0.46 0.061% * 0.2236% (0.57 0.02 0.02) = 0.000% HB3 PHE 97 - HA GLN 116 13.31 +/- 0.36 0.013% * 0.3812% (0.97 0.02 0.02) = 0.000% T HB2 GLU- 100 - HA GLN 116 24.00 +/- 0.83 0.000% * 0.3872% (0.98 0.02 0.02) = 0.000% QG GLU- 79 - HA GLN 116 24.56 +/- 1.11 0.000% * 0.1771% (0.45 0.02 0.02) = 0.000% T QG GLN 32 - HA GLN 116 26.53 +/- 0.48 0.000% * 0.0782% (0.20 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.09 A, kept. Peak 1484 (2.54, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.91, residual support = 111.9: * O T HG2 GLN 116 - HA GLN 116 2.30 +/- 0.18 99.982% * 99.4854% (1.00 4.91 111.86) = 100.000% kept HB3 PHE 95 - HA GLN 116 9.82 +/- 0.27 0.018% * 0.4019% (0.99 0.02 0.02) = 0.000% HG2 GLU- 25 - HA GLN 116 32.44 +/- 0.50 0.000% * 0.1127% (0.28 0.02 0.02) = 0.000% Distance limit 3.24 A violated in 0 structures by 0.00 A, kept. Peak 1485 (4.01, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.0, residual support = 111.9: * O T HA GLN 116 - HB2 GLN 116 3.00 +/- 0.02 99.996% * 98.1081% (1.00 5.00 111.86) = 100.000% kept HA VAL 70 - HB2 GLN 116 20.42 +/- 0.45 0.001% * 0.3924% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HB2 GLN 116 20.09 +/- 0.45 0.001% * 0.2696% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HB2 GLN 116 22.03 +/- 0.72 0.001% * 0.0777% (0.20 0.02 0.02) = 0.000% HA SER 48 - HB2 GLN 116 24.19 +/- 0.43 0.000% * 0.0979% (0.25 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 GLN 116 30.04 +/- 0.32 0.000% * 0.3404% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HB2 GLN 116 27.82 +/- 0.62 0.000% * 0.1910% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HB2 GLN 116 30.43 +/- 0.38 0.000% * 0.2380% (0.61 0.02 0.02) = 0.000% T HA GLU- 29 - HB2 GLN 116 31.47 +/- 0.39 0.000% * 0.2850% (0.73 0.02 0.02) = 0.000% Distance limit 3.20 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 = 5.15, residual support = 111.9: * O T HG2 GLN 116 - HB2 GLN 116 2.74 +/- 0.10 99.980% * 99.5098% (1.00 5.15 111.86) = 100.000% kept HB3 PHE 95 - HB2 GLN 116 11.38 +/- 0.27 0.020% * 0.3828% (0.99 0.02 0.02) = 0.000% HG2 GLU- 25 - HB2 GLN 116 34.11 +/- 0.46 0.000% * 0.1074% (0.28 0.02 0.02) = 0.000% Distance limit 2.59 A violated in 1 structures by 0.15 A, kept. Peak 1488 (4.01, 2.54, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 4.91, residual support = 111.9: * O T HA GLN 116 - HG2 GLN 116 2.30 +/- 0.18 99.999% * 98.0729% (1.00 4.91 111.86) = 100.000% kept HA VAL 18 - HG2 GLN 116 18.48 +/- 0.57 0.000% * 0.2746% (0.69 0.02 0.02) = 0.000% HA VAL 70 - HG2 GLN 116 19.69 +/- 0.54 0.000% * 0.3997% (1.00 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 GLN 116 20.41 +/- 0.89 0.000% * 0.0791% (0.20 0.02 0.02) = 0.000% HA SER 48 - HG2 GLN 116 22.73 +/- 0.53 0.000% * 0.0997% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 GLN 116 29.42 +/- 0.46 0.000% * 0.3467% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HG2 GLN 116 27.21 +/- 0.69 0.000% * 0.1946% (0.49 0.02 0.02) = 0.000% HA GLU- 29 - HG2 GLN 116 30.78 +/- 0.45 0.000% * 0.2903% (0.73 0.02 0.02) = 0.000% HB2 SER 82 - HG2 GLN 116 30.20 +/- 0.40 0.000% * 0.2425% (0.61 0.02 0.02) = 0.000% Distance limit 3.67 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 = 5.15, residual support = 111.9: * O T HB2 GLN 116 - HG2 GLN 116 2.74 +/- 0.10 99.939% * 98.7892% (1.00 5.15 111.86) = 100.000% kept HB2 PRO 58 - HG2 GLN 116 9.76 +/- 0.67 0.057% * 0.2171% (0.57 0.02 0.02) = 0.000% HB3 PHE 97 - HG2 GLN 116 15.20 +/- 0.36 0.004% * 0.3701% (0.97 0.02 0.02) = 0.000% HB2 GLU- 100 - HG2 GLN 116 26.02 +/- 0.83 0.000% * 0.3759% (0.98 0.02 0.02) = 0.000% QG GLU- 79 - HG2 GLN 116 24.79 +/- 1.15 0.000% * 0.1719% (0.45 0.02 0.02) = 0.000% QG GLN 32 - HG2 GLN 116 27.92 +/- 0.55 0.000% * 0.0759% (0.20 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 1 structures by 0.16 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 = 1.58, residual support = 16.2: * O T QB SER 117 - HA SER 117 2.35 +/- 0.11 99.133% * 94.6424% (1.00 1.58 16.22) = 99.994% kept HA LYS+ 121 - HA SER 117 6.14 +/- 0.30 0.336% * 1.0012% (0.84 0.02 0.02) = 0.004% HA ALA 120 - HA SER 117 5.68 +/- 0.14 0.525% * 0.4928% (0.41 0.02 5.51) = 0.003% HA PHE 60 - HA SER 117 12.78 +/- 0.41 0.004% * 0.7271% (0.61 0.02 0.02) = 0.000% HB THR 94 - HA SER 117 16.74 +/- 0.28 0.001% * 0.9161% (0.76 0.02 0.02) = 0.000% T HA2 GLY 51 - HA SER 117 23.75 +/- 0.30 0.000% * 1.0750% (0.90 0.02 0.02) = 0.000% T QB SER 48 - HA SER 117 25.38 +/- 0.31 0.000% * 0.7754% (0.65 0.02 0.02) = 0.000% HA2 GLY 16 - HA SER 117 22.38 +/- 0.80 0.000% * 0.1850% (0.15 0.02 0.02) = 0.000% T QB SER 85 - HA SER 117 24.70 +/- 0.34 0.000% * 0.1850% (0.15 0.02 0.02) = 0.000% Distance limit 2.99 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 = 1.58, residual support = 16.2: * O T HA SER 117 - QB SER 117 2.35 +/- 0.11 99.938% * 96.2259% (1.00 1.58 16.22) = 100.000% kept T HA1 GLY 51 - QB SER 48 8.43 +/- 0.28 0.050% * 0.0489% (0.04 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 117 14.43 +/- 0.34 0.002% * 0.6900% (0.57 0.02 0.02) = 0.000% HA ALA 57 - QB SER 117 14.42 +/- 0.27 0.002% * 0.4574% (0.38 0.02 0.02) = 0.000% HA ALA 57 - QB SER 48 12.90 +/- 0.25 0.004% * 0.1190% (0.10 0.02 0.02) = 0.000% HB THR 26 - QB SER 85 14.36 +/- 0.59 0.002% * 0.1506% (0.12 0.02 0.02) = 0.000% HB THR 26 - QB SER 48 15.68 +/- 0.62 0.001% * 0.2538% (0.21 0.02 0.02) = 0.000% HB THR 26 - QB SER 117 26.64 +/- 0.54 0.000% * 0.9759% (0.80 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 117 20.52 +/- 0.42 0.000% * 0.1880% (0.15 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 48 20.34 +/- 0.46 0.000% * 0.1794% (0.15 0.02 0.02) = 0.000% HA ALA 57 - QB SER 85 18.84 +/- 0.34 0.000% * 0.0706% (0.06 0.02 0.02) = 0.000% T HA SER 117 - QB SER 48 25.38 +/- 0.31 0.000% * 0.3170% (0.26 0.02 0.02) = 0.000% T HA SER 117 - QB SER 85 24.70 +/- 0.34 0.000% * 0.1880% (0.15 0.02 0.02) = 0.000% T HA1 GLY 51 - QB SER 85 18.49 +/- 0.53 0.000% * 0.0290% (0.02 0.02 0.02) = 0.000% HA ASP- 62 - QB SER 85 24.80 +/- 0.29 0.000% * 0.1065% (0.09 0.02 0.02) = 0.000% Distance limit 3.39 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 = 6.47, residual support = 246.7: * O T HB ILE 119 - HA ILE 119 3.01 +/- 0.02 99.933% * 97.6881% (0.87 6.47 246.69) = 100.000% kept HB2 LYS+ 111 - HA ILE 119 12.30 +/- 0.55 0.022% * 0.1695% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HA ILE 119 13.99 +/- 1.25 0.012% * 0.2788% (0.80 0.02 0.02) = 0.000% HB VAL 108 - HA ILE 119 13.88 +/- 0.46 0.011% * 0.2252% (0.65 0.02 0.02) = 0.000% HB2 PRO 93 - HA ILE 119 14.45 +/- 0.36 0.008% * 0.0968% (0.28 0.02 0.02) = 0.000% HB2 GLN 17 - HA ILE 119 16.20 +/- 0.75 0.004% * 0.1431% (0.41 0.02 0.02) = 0.000% QB GLU- 15 - HA ILE 119 16.60 +/- 0.81 0.004% * 0.1431% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HA ILE 119 19.08 +/- 0.67 0.002% * 0.3020% (0.87 0.02 0.02) = 0.000% HB3 GLU- 100 - HA ILE 119 19.72 +/- 0.82 0.001% * 0.3214% (0.92 0.02 0.02) = 0.000% HG3 GLN 30 - HA ILE 119 20.62 +/- 0.75 0.001% * 0.3481% (1.00 0.02 0.02) = 0.000% HB2 ARG+ 54 - HA ILE 119 18.71 +/- 0.36 0.002% * 0.1971% (0.57 0.02 0.02) = 0.000% HB3 GLU- 25 - HA ILE 119 28.26 +/- 0.49 0.000% * 0.0868% (0.25 0.02 0.02) = 0.000% Distance limit 3.70 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 = 6.79, residual support = 246.7: * O T QG2 ILE 119 - HA ILE 119 2.50 +/- 0.12 98.404% * 99.1705% (1.00 6.79 246.69) = 99.999% kept QD1 LEU 67 - HA ILE 119 6.27 +/- 2.29 1.513% * 0.0578% (0.20 0.02 0.02) = 0.001% QD2 LEU 40 - HA ILE 119 8.68 +/- 0.43 0.061% * 0.0512% (0.18 0.02 0.02) = 0.000% QD1 ILE 103 - HA ILE 119 13.29 +/- 1.09 0.005% * 0.2763% (0.95 0.02 0.02) = 0.000% QG2 ILE 103 - HA ILE 119 11.39 +/- 0.49 0.012% * 0.0812% (0.28 0.02 0.02) = 0.000% QD2 LEU 71 - HA ILE 119 13.83 +/- 0.47 0.004% * 0.2534% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA ILE 119 16.72 +/- 0.68 0.001% * 0.1096% (0.38 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.00 A, kept. Peak 1500 (2.26, 3.69, 66.88 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 6.32, residual support = 246.7: * O T HG12 ILE 119 - HA ILE 119 3.24 +/- 0.33 99.375% * 98.2709% (1.00 6.32 246.69) = 99.999% kept HB2 ASP- 105 - HA ILE 119 8.04 +/- 0.44 0.512% * 0.0959% (0.31 0.02 0.02) = 0.001% HB3 PHE 72 - HA ILE 119 11.76 +/- 0.66 0.052% * 0.2375% (0.76 0.02 0.02) = 0.000% HB2 ASP- 44 - HA ILE 119 11.95 +/- 0.40 0.045% * 0.2010% (0.65 0.02 0.02) = 0.000% QG GLU- 15 - HA ILE 119 16.77 +/- 0.93 0.006% * 0.1635% (0.53 0.02 0.02) = 0.000% QG GLN 90 - HA ILE 119 19.40 +/- 0.62 0.003% * 0.2596% (0.84 0.02 0.02) = 0.000% HG3 MET 92 - HA ILE 119 19.23 +/- 0.42 0.003% * 0.2135% (0.69 0.02 0.02) = 0.000% QG GLU- 14 - HA ILE 119 19.94 +/- 1.05 0.002% * 0.2135% (0.69 0.02 0.02) = 0.000% HB2 GLU- 29 - HA ILE 119 24.57 +/- 0.63 0.001% * 0.2488% (0.80 0.02 0.02) = 0.000% HB3 ASP- 76 - HA ILE 119 22.20 +/- 0.64 0.001% * 0.0479% (0.15 0.02 0.02) = 0.000% QB MET 11 - HA ILE 119 26.44 +/- 1.70 0.000% * 0.0479% (0.15 0.02 0.02) = 0.000% Distance limit 3.69 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 = 5.87, residual support = 246.7: * O T HG13 ILE 119 - HA ILE 119 2.36 +/- 0.07 99.357% * 98.9087% (1.00 5.87 246.69) = 100.000% kept QG1 VAL 107 - HA ILE 119 5.97 +/- 0.20 0.389% * 0.0520% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 121 - HA ILE 119 7.16 +/- 0.20 0.130% * 0.1040% (0.31 0.02 1.68) = 0.000% QG2 VAL 107 - HA ILE 119 7.47 +/- 0.28 0.103% * 0.0520% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 112 - HA ILE 119 10.24 +/- 1.28 0.020% * 0.1773% (0.53 0.02 0.02) = 0.000% QB ALA 20 - HA ILE 119 17.15 +/- 0.37 0.001% * 0.2314% (0.69 0.02 0.02) = 0.000% HB3 LEU 31 - HA ILE 119 20.66 +/- 0.55 0.000% * 0.3362% (1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HA ILE 119 21.80 +/- 1.21 0.000% * 0.1385% (0.41 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.964, support = 0.02, residual support = 246.3: * T QD1 ILE 119 - HA ILE 119 3.51 +/- 0.20 99.772% * 34.1796% (0.97 0.02 246.69) = 99.842% kept HB2 LEU 104 - HA ILE 119 10.57 +/- 0.56 0.146% * 25.7178% (0.73 0.02 0.02) = 0.110% QG2 VAL 108 - HA ILE 119 11.82 +/- 0.37 0.074% * 20.0513% (0.57 0.02 0.02) = 0.043% T HB VAL 75 - HA ILE 119 17.15 +/- 0.60 0.008% * 20.0513% (0.57 0.02 0.02) = 0.005% Distance limit 3.30 A violated in 10 structures by 0.22 A, eliminated. Peak unassigned. Peak 1503 (3.69, 2.03, 38.31 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 6.47, residual support = 246.7: * O T HA ILE 119 - HB ILE 119 3.01 +/- 0.02 97.959% * 98.8527% (0.87 6.47 246.69) = 99.994% kept T HA THR 118 - HB ILE 119 5.74 +/- 0.08 2.032% * 0.2949% (0.84 0.02 34.32) = 0.006% HA2 GLY 109 - HB ILE 119 14.84 +/- 0.59 0.007% * 0.2219% (0.63 0.02 0.02) = 0.000% HA ALA 84 - HB ILE 119 21.78 +/- 0.46 0.001% * 0.2741% (0.78 0.02 0.02) = 0.000% HB2 TRP 49 - HB ILE 119 24.38 +/- 0.53 0.000% * 0.3029% (0.86 0.02 0.02) = 0.000% HA VAL 75 - HB ILE 119 20.62 +/- 0.33 0.001% * 0.0535% (0.15 0.02 0.02) = 0.000% Distance limit 3.53 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 = 246.7: * O T QG2 ILE 119 - HB ILE 119 2.13 +/- 0.01 99.939% * 99.1085% (0.87 6.31 246.69) = 100.000% kept QD1 LEU 67 - HB ILE 119 8.46 +/- 2.11 0.052% * 0.0621% (0.17 0.02 0.02) = 0.000% QD2 LEU 40 - HB ILE 119 11.13 +/- 0.40 0.005% * 0.0550% (0.15 0.02 0.02) = 0.000% QD1 ILE 103 - HB ILE 119 15.05 +/- 1.11 0.001% * 0.2970% (0.82 0.02 0.02) = 0.000% QG2 ILE 103 - HB ILE 119 13.11 +/- 0.42 0.002% * 0.0873% (0.24 0.02 0.02) = 0.000% QD2 LEU 71 - HB ILE 119 16.05 +/- 0.49 0.001% * 0.2723% (0.75 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB ILE 119 18.07 +/- 0.74 0.000% * 0.1178% (0.33 0.02 0.02) = 0.000% Distance limit 2.82 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 = 5.79, residual support = 246.7: * O T HG12 ILE 119 - HB ILE 119 2.32 +/- 0.08 99.975% * 98.1145% (0.87 5.79 246.69) = 100.000% kept HB2 ASP- 105 - HB ILE 119 9.85 +/- 0.43 0.019% * 0.1046% (0.27 0.02 0.02) = 0.000% HB2 ASP- 44 - HB ILE 119 13.58 +/- 0.48 0.003% * 0.2192% (0.56 0.02 0.02) = 0.000% HB3 PHE 72 - HB ILE 119 14.03 +/- 0.70 0.002% * 0.2590% (0.66 0.02 0.02) = 0.000% HG3 MET 92 - HB ILE 119 19.05 +/- 0.65 0.000% * 0.2328% (0.60 0.02 0.02) = 0.000% QG GLU- 15 - HB ILE 119 18.88 +/- 0.96 0.000% * 0.1783% (0.46 0.02 0.02) = 0.000% QG GLN 90 - HB ILE 119 20.32 +/- 0.66 0.000% * 0.2830% (0.72 0.02 0.02) = 0.000% QG GLU- 14 - HB ILE 119 21.78 +/- 1.08 0.000% * 0.2328% (0.60 0.02 0.02) = 0.000% HB2 GLU- 29 - HB ILE 119 27.16 +/- 0.60 0.000% * 0.2713% (0.69 0.02 0.02) = 0.000% HB3 ASP- 76 - HB ILE 119 23.41 +/- 0.74 0.000% * 0.0523% (0.13 0.02 0.02) = 0.000% QB MET 11 - HB ILE 119 28.29 +/- 1.77 0.000% * 0.0523% (0.13 0.02 0.02) = 0.000% Distance limit 3.14 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 = 246.7: * O T HG13 ILE 119 - HB ILE 119 2.98 +/- 0.05 98.102% * 98.8236% (0.87 5.44 246.69) = 99.998% kept HD3 LYS+ 112 - HB ILE 119 8.04 +/- 1.20 0.361% * 0.1911% (0.46 0.02 0.02) = 0.001% T QG1 VAL 107 - HB ILE 119 6.57 +/- 0.35 0.934% * 0.0560% (0.13 0.02 0.02) = 0.001% HG2 LYS+ 121 - HB ILE 119 8.26 +/- 0.20 0.218% * 0.1121% (0.27 0.02 1.68) = 0.000% T QG2 VAL 107 - HB ILE 119 7.64 +/- 0.45 0.382% * 0.0560% (0.13 0.02 0.02) = 0.000% QB ALA 20 - HB ILE 119 18.53 +/- 0.40 0.002% * 0.2495% (0.60 0.02 0.02) = 0.000% HB3 LEU 31 - HB ILE 119 23.47 +/- 0.51 0.000% * 0.3624% (0.87 0.02 0.02) = 0.000% QG1 VAL 24 - HB ILE 119 23.57 +/- 1.22 0.000% * 0.1493% (0.36 0.02 0.02) = 0.000% Distance limit 3.51 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 = 246.7: * O T QD1 ILE 119 - HB ILE 119 2.61 +/- 0.19 99.982% * 99.2973% (0.84 5.44 246.69) = 100.000% kept T QG2 VAL 108 - HB ILE 119 12.17 +/- 0.60 0.010% * 0.2141% (0.49 0.02 0.02) = 0.000% HB2 LEU 104 - HB ILE 119 13.22 +/- 0.50 0.007% * 0.2746% (0.63 0.02 0.02) = 0.000% HB VAL 75 - HB ILE 119 18.86 +/- 0.66 0.001% * 0.2141% (0.49 0.02 0.02) = 0.000% Distance limit 2.97 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 = 1.0, support = 6.79, residual support = 246.7: * O T HA ILE 119 - QG2 ILE 119 2.50 +/- 0.12 99.488% * 98.9062% (1.00 6.79 246.69) = 99.999% kept HA THR 118 - QG2 ILE 119 6.08 +/- 0.04 0.506% * 0.2812% (0.97 0.02 34.32) = 0.001% HA2 GLY 109 - QG2 ILE 119 13.68 +/- 0.28 0.004% * 0.2116% (0.73 0.02 0.02) = 0.000% HA ALA 84 - QG2 ILE 119 18.63 +/- 0.36 0.001% * 0.2613% (0.90 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 ILE 119 20.72 +/- 0.27 0.000% * 0.2888% (0.99 0.02 0.02) = 0.000% HA VAL 75 - QG2 ILE 119 16.99 +/- 0.36 0.001% * 0.0510% (0.18 0.02 0.02) = 0.000% Distance limit 3.25 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 = 246.7: * O T HB ILE 119 - QG2 ILE 119 2.13 +/- 0.01 99.981% * 97.6325% (0.87 6.31 246.69) = 100.000% kept HB3 PRO 68 - QG2 ILE 119 11.49 +/- 1.26 0.005% * 0.2855% (0.80 0.02 0.02) = 0.000% HB2 LYS+ 111 - QG2 ILE 119 11.15 +/- 0.47 0.005% * 0.1735% (0.49 0.02 0.02) = 0.000% HB VAL 108 - QG2 ILE 119 13.16 +/- 0.54 0.002% * 0.2306% (0.65 0.02 0.02) = 0.000% HB2 GLN 17 - QG2 ILE 119 13.40 +/- 0.85 0.002% * 0.1466% (0.41 0.02 0.02) = 0.000% HB2 PRO 93 - QG2 ILE 119 12.77 +/- 0.29 0.002% * 0.0991% (0.28 0.02 0.02) = 0.000% QB GLU- 15 - QG2 ILE 119 14.16 +/- 0.80 0.001% * 0.1466% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 54 - QG2 ILE 119 14.91 +/- 0.35 0.001% * 0.2018% (0.57 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 ILE 119 17.35 +/- 0.75 0.000% * 0.3093% (0.87 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 ILE 119 18.51 +/- 0.85 0.000% * 0.3565% (1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 ILE 119 18.51 +/- 0.85 0.000% * 0.3291% (0.92 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 ILE 119 25.12 +/- 0.61 0.000% * 0.0889% (0.25 0.02 0.02) = 0.000% Distance limit 3.11 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 = 6.1, residual support = 246.7: * O T HG12 ILE 119 - QG2 ILE 119 3.16 +/- 0.07 99.667% * 98.2085% (1.00 6.10 246.69) = 99.999% kept HB3 PHE 72 - QG2 ILE 119 10.64 +/- 0.66 0.074% * 0.2460% (0.76 0.02 0.02) = 0.000% HB2 ASP- 105 - QG2 ILE 119 9.18 +/- 0.36 0.173% * 0.0994% (0.31 0.02 0.02) = 0.000% HB2 ASP- 44 - QG2 ILE 119 11.02 +/- 0.44 0.058% * 0.2083% (0.65 0.02 0.02) = 0.000% QG GLU- 15 - QG2 ILE 119 14.37 +/- 0.92 0.012% * 0.1694% (0.53 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 119 16.82 +/- 1.02 0.005% * 0.2212% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - QG2 ILE 119 16.88 +/- 0.38 0.004% * 0.2212% (0.69 0.02 0.02) = 0.000% QG GLN 90 - QG2 ILE 119 17.64 +/- 0.47 0.003% * 0.2689% (0.84 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 ILE 119 21.95 +/- 0.74 0.001% * 0.2578% (0.80 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 ILE 119 19.47 +/- 0.60 0.002% * 0.0497% (0.15 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 119 22.04 +/- 1.60 0.001% * 0.0497% (0.15 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 = 246.7: * O T HG13 ILE 119 - QG2 ILE 119 2.70 +/- 0.17 98.871% * 98.8854% (1.00 5.75 246.69) = 99.999% kept HD3 LYS+ 112 - QG2 ILE 119 7.73 +/- 1.01 0.236% * 0.1810% (0.53 0.02 0.02) = 0.000% QG1 VAL 107 - QG2 ILE 119 6.64 +/- 0.15 0.475% * 0.0531% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 ILE 119 7.73 +/- 0.14 0.186% * 0.1062% (0.31 0.02 1.68) = 0.000% QG2 VAL 107 - QG2 ILE 119 7.50 +/- 0.20 0.226% * 0.0531% (0.15 0.02 0.02) = 0.000% QB ALA 20 - QG2 ILE 119 14.77 +/- 0.48 0.004% * 0.2364% (0.69 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 ILE 119 19.22 +/- 0.56 0.001% * 0.3433% (1.00 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 ILE 119 19.61 +/- 1.00 0.001% * 0.1415% (0.41 0.02 0.02) = 0.000% Distance limit 2.97 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 = 246.7: * T QD1 ILE 119 - QG2 ILE 119 1.80 +/- 0.09 99.996% * 99.3343% (0.97 5.75 246.69) = 100.000% kept HB2 LEU 104 - QG2 ILE 119 11.19 +/- 0.55 0.002% * 0.2601% (0.73 0.02 0.02) = 0.000% QG2 VAL 108 - QG2 ILE 119 11.41 +/- 0.34 0.002% * 0.2028% (0.57 0.02 0.02) = 0.000% HB VAL 75 - QG2 ILE 119 15.75 +/- 0.51 0.000% * 0.2028% (0.57 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1515 (3.69, 2.26, 30.83 ppm): 6 chemical-shift based assignments, quality = 0.999, support = 6.29, residual support = 240.6: * O T HA ILE 119 - HG12 ILE 119 3.24 +/- 0.33 96.357% * 55.4881% (1.00 6.32 246.69) = 97.112% kept T HA THR 118 - HG12 ILE 119 5.69 +/- 0.15 3.611% * 44.0225% (0.97 5.20 34.32) = 2.888% kept HA2 GLY 109 - HG12 ILE 119 12.90 +/- 0.44 0.026% * 0.1274% (0.73 0.02 0.02) = 0.000% HA ALA 84 - HG12 ILE 119 19.80 +/- 0.67 0.002% * 0.1574% (0.90 0.02 0.02) = 0.000% HB2 TRP 49 - HG12 ILE 119 22.32 +/- 0.44 0.001% * 0.1739% (0.99 0.02 0.02) = 0.000% HA VAL 75 - HG12 ILE 119 18.64 +/- 0.65 0.003% * 0.0307% (0.18 0.02 0.02) = 0.000% Distance limit 3.64 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 = 5.79, residual support = 246.7: * O T HB ILE 119 - HG12 ILE 119 2.32 +/- 0.08 99.970% * 97.4241% (0.87 5.79 246.69) = 100.000% kept HB2 LYS+ 111 - HG12 ILE 119 9.95 +/- 0.54 0.017% * 0.1888% (0.49 0.02 0.02) = 0.000% HB VAL 108 - HG12 ILE 119 12.31 +/- 0.72 0.005% * 0.2509% (0.65 0.02 0.02) = 0.000% HB2 PRO 93 - HG12 ILE 119 12.58 +/- 0.52 0.004% * 0.1079% (0.28 0.02 0.02) = 0.000% HB3 PRO 68 - HG12 ILE 119 16.22 +/- 1.10 0.001% * 0.3106% (0.80 0.02 0.02) = 0.000% T HB2 ARG+ 54 - HG12 ILE 119 15.88 +/- 0.31 0.001% * 0.2196% (0.57 0.02 0.02) = 0.000% HB2 GLN 17 - HG12 ILE 119 16.84 +/- 0.71 0.001% * 0.1595% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HG12 ILE 119 20.57 +/- 0.80 0.000% * 0.3365% (0.87 0.02 0.02) = 0.000% QB GLU- 15 - HG12 ILE 119 18.23 +/- 0.62 0.000% * 0.1595% (0.41 0.02 0.02) = 0.000% HG3 GLN 30 - HG12 ILE 119 21.93 +/- 0.80 0.000% * 0.3879% (1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG12 ILE 119 22.21 +/- 0.75 0.000% * 0.3581% (0.92 0.02 0.02) = 0.000% HB3 GLU- 25 - HG12 ILE 119 29.01 +/- 0.68 0.000% * 0.0967% (0.25 0.02 0.02) = 0.000% Distance limit 3.12 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 = 6.1, residual support = 246.7: * O T QG2 ILE 119 - HG12 ILE 119 3.16 +/- 0.07 99.181% * 99.0776% (1.00 6.10 246.69) = 99.999% kept QD1 LEU 67 - HG12 ILE 119 8.32 +/- 2.09 0.684% * 0.0643% (0.20 0.02 0.02) = 0.000% QD1 ILE 103 - HG12 ILE 119 14.04 +/- 1.10 0.015% * 0.3073% (0.95 0.02 0.02) = 0.000% QD2 LEU 40 - HG12 ILE 119 10.66 +/- 0.58 0.075% * 0.0569% (0.18 0.02 0.02) = 0.000% QG2 ILE 103 - HG12 ILE 119 12.32 +/- 0.57 0.031% * 0.0903% (0.28 0.02 0.02) = 0.000% QD2 LEU 71 - HG12 ILE 119 15.39 +/- 0.64 0.008% * 0.2817% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 119 16.17 +/- 0.92 0.006% * 0.1219% (0.38 0.02 0.02) = 0.000% Distance limit 3.01 A violated in 0 structures by 0.15 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 = 5.34, residual support = 246.7: * O T HG13 ILE 119 - HG12 ILE 119 1.75 +/- 0.00 99.746% * 98.8017% (1.00 5.34 246.69) = 100.000% kept QG1 VAL 107 - HG12 ILE 119 5.29 +/- 0.36 0.146% * 0.0571% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 112 - HG12 ILE 119 7.16 +/- 1.38 0.038% * 0.1946% (0.53 0.02 0.02) = 0.000% QG2 VAL 107 - HG12 ILE 119 6.05 +/- 0.39 0.064% * 0.0571% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 121 - HG12 ILE 119 9.00 +/- 0.33 0.006% * 0.1142% (0.31 0.02 1.68) = 0.000% QB ALA 20 - HG12 ILE 119 17.12 +/- 0.56 0.000% * 0.2541% (0.69 0.02 0.02) = 0.000% HB3 LEU 31 - HG12 ILE 119 22.30 +/- 0.80 0.000% * 0.3691% (1.00 0.02 0.02) = 0.000% QG1 VAL 24 - HG12 ILE 119 22.01 +/- 1.32 0.000% * 0.1521% (0.41 0.02 0.02) = 0.000% Distance limit 2.61 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 = 5.34, residual support = 246.7: * O T QD1 ILE 119 - HG12 ILE 119 2.16 +/- 0.01 99.991% * 99.2841% (0.97 5.34 246.69) = 100.000% kept QG2 VAL 108 - HG12 ILE 119 10.91 +/- 0.48 0.006% * 0.2181% (0.57 0.02 0.02) = 0.000% HB2 LEU 104 - HG12 ILE 119 12.72 +/- 0.57 0.003% * 0.2797% (0.73 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 119 16.84 +/- 0.88 0.000% * 0.2181% (0.57 0.02 0.02) = 0.000% Distance limit 2.79 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 = 5.87, residual support = 246.7: * O T HA ILE 119 - HG13 ILE 119 2.36 +/- 0.07 99.448% * 98.7373% (1.00 5.87 246.69) = 99.998% kept T HA THR 118 - HG13 ILE 119 5.84 +/- 0.50 0.548% * 0.3246% (0.97 0.02 34.32) = 0.002% HA2 GLY 109 - HG13 ILE 119 13.53 +/- 0.41 0.003% * 0.2442% (0.73 0.02 0.02) = 0.000% HA ALA 84 - HG13 ILE 119 19.36 +/- 0.39 0.000% * 0.3016% (0.90 0.02 0.02) = 0.000% HB2 TRP 49 - HG13 ILE 119 22.53 +/- 0.30 0.000% * 0.3334% (0.99 0.02 0.02) = 0.000% HA VAL 75 - HG13 ILE 119 17.85 +/- 0.32 0.001% * 0.0589% (0.18 0.02 0.02) = 0.000% Distance limit 3.57 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 = 246.7: * O T HB ILE 119 - HG13 ILE 119 2.98 +/- 0.05 99.903% * 97.2635% (0.87 5.44 246.69) = 100.000% kept HB2 LYS+ 111 - HG13 ILE 119 11.07 +/- 0.83 0.041% * 0.2006% (0.49 0.02 0.02) = 0.000% HB VAL 108 - HG13 ILE 119 13.01 +/- 0.65 0.015% * 0.2666% (0.65 0.02 0.02) = 0.000% HB3 PRO 68 - HG13 ILE 119 14.78 +/- 1.07 0.008% * 0.3300% (0.80 0.02 0.02) = 0.000% HB2 PRO 93 - HG13 ILE 119 12.60 +/- 0.35 0.018% * 0.1146% (0.28 0.02 0.02) = 0.000% HB2 GLN 17 - HG13 ILE 119 15.52 +/- 0.79 0.005% * 0.1694% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 54 - HG13 ILE 119 16.48 +/- 0.28 0.004% * 0.2333% (0.57 0.02 0.02) = 0.000% QB GLU- 15 - HG13 ILE 119 16.86 +/- 0.70 0.003% * 0.1694% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HG13 ILE 119 19.21 +/- 0.70 0.001% * 0.3574% (0.87 0.02 0.02) = 0.000% HG3 GLN 30 - HG13 ILE 119 20.58 +/- 0.76 0.001% * 0.4121% (1.00 0.02 0.02) = 0.000% HB3 GLU- 100 - HG13 ILE 119 21.10 +/- 0.77 0.001% * 0.3804% (0.92 0.02 0.02) = 0.000% HB3 GLU- 25 - HG13 ILE 119 27.92 +/- 0.50 0.000% * 0.1028% (0.25 0.02 0.02) = 0.000% Distance limit 4.09 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 = 246.7: * O T QG2 ILE 119 - HG13 ILE 119 2.70 +/- 0.17 99.162% * 99.0215% (1.00 5.75 246.69) = 99.999% kept QD1 LEU 67 - HG13 ILE 119 7.05 +/- 2.12 0.757% * 0.0682% (0.20 0.02 0.02) = 0.001% QD2 LEU 40 - HG13 ILE 119 9.69 +/- 0.42 0.050% * 0.0603% (0.18 0.02 0.02) = 0.000% QD1 ILE 103 - HG13 ILE 119 13.67 +/- 1.08 0.008% * 0.3260% (0.95 0.02 0.02) = 0.000% QD2 LEU 71 - HG13 ILE 119 14.13 +/- 0.59 0.005% * 0.2989% (0.87 0.02 0.02) = 0.000% QG2 ILE 103 - HG13 ILE 119 12.00 +/- 0.57 0.015% * 0.0958% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 119 15.34 +/- 0.78 0.003% * 0.1293% (0.38 0.02 0.02) = 0.000% Distance limit 2.79 A violated in 0 structures by 0.04 A, kept. Peak 1524 (2.26, 1.12, 30.83 ppm): 11 chemical-shift based assignments, quality = 1.0, support = 5.34, residual support = 246.7: * O T HG12 ILE 119 - HG13 ILE 119 1.75 +/- 0.00 99.990% * 97.9591% (1.00 5.34 246.69) = 100.000% kept HB2 ASP- 105 - HG13 ILE 119 8.94 +/- 0.56 0.006% * 0.1132% (0.31 0.02 0.02) = 0.000% HB2 ASP- 44 - HG13 ILE 119 10.79 +/- 0.52 0.002% * 0.2373% (0.65 0.02 0.02) = 0.000% HB3 PHE 72 - HG13 ILE 119 11.40 +/- 0.90 0.002% * 0.2803% (0.76 0.02 0.02) = 0.000% HG3 MET 92 - HG13 ILE 119 17.48 +/- 0.53 0.000% * 0.2519% (0.69 0.02 0.02) = 0.000% QG GLU- 15 - HG13 ILE 119 17.03 +/- 1.04 0.000% * 0.1930% (0.53 0.02 0.02) = 0.000% QG GLN 90 - HG13 ILE 119 18.39 +/- 0.63 0.000% * 0.3064% (0.84 0.02 0.02) = 0.000% QG GLU- 14 - HG13 ILE 119 19.74 +/- 1.11 0.000% * 0.2519% (0.69 0.02 0.02) = 0.000% HB2 GLU- 29 - HG13 ILE 119 24.49 +/- 0.64 0.000% * 0.2937% (0.80 0.02 0.02) = 0.000% HB3 ASP- 76 - HG13 ILE 119 20.76 +/- 0.67 0.000% * 0.0566% (0.15 0.02 0.02) = 0.000% QB MET 11 - HG13 ILE 119 26.63 +/- 1.63 0.000% * 0.0566% (0.15 0.02 0.02) = 0.000% Distance limit 2.68 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 = 246.7: * O T QD1 ILE 119 - HG13 ILE 119 2.16 +/- 0.01 99.991% * 99.2356% (0.97 5.00 246.69) = 100.000% kept QG2 VAL 108 - HG13 ILE 119 11.33 +/- 0.51 0.005% * 0.2329% (0.57 0.02 0.02) = 0.000% HB2 LEU 104 - HG13 ILE 119 11.87 +/- 0.54 0.004% * 0.2987% (0.73 0.02 0.02) = 0.000% HB VAL 75 - HG13 ILE 119 16.15 +/- 0.61 0.001% * 0.2329% (0.57 0.02 0.02) = 0.000% Distance limit 2.56 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 = 0.965, support = 5.87, residual support = 246.7: * T HA ILE 119 - QD1 ILE 119 3.51 +/- 0.20 97.524% * 98.7373% (0.97 5.87 246.69) = 99.992% kept HA THR 118 - QD1 ILE 119 6.56 +/- 0.09 2.364% * 0.3246% (0.93 0.02 34.32) = 0.008% HA2 GLY 109 - QD1 ILE 119 11.54 +/- 0.34 0.085% * 0.2442% (0.70 0.02 0.02) = 0.000% HA ALA 84 - QD1 ILE 119 17.11 +/- 0.31 0.008% * 0.3016% (0.87 0.02 0.02) = 0.000% HB2 TRP 49 - QD1 ILE 119 18.16 +/- 0.30 0.005% * 0.3334% (0.96 0.02 0.02) = 0.000% T HA VAL 75 - QD1 ILE 119 15.37 +/- 0.24 0.015% * 0.0589% (0.17 0.02 0.02) = 0.000% Distance limit 3.91 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 = 246.7: * O T HB ILE 119 - QD1 ILE 119 2.61 +/- 0.19 99.873% * 97.2635% (0.84 5.44 246.69) = 100.000% kept HB2 LYS+ 111 - QD1 ILE 119 9.39 +/- 0.44 0.050% * 0.2006% (0.47 0.02 0.02) = 0.000% T HB VAL 108 - QD1 ILE 119 11.59 +/- 0.58 0.014% * 0.2666% (0.62 0.02 0.02) = 0.000% HB3 PRO 68 - QD1 ILE 119 12.63 +/- 0.93 0.010% * 0.3300% (0.77 0.02 0.02) = 0.000% HB2 PRO 93 - QD1 ILE 119 10.34 +/- 0.30 0.027% * 0.1146% (0.27 0.02 0.02) = 0.000% HB2 ARG+ 54 - QD1 ILE 119 12.44 +/- 0.41 0.009% * 0.2333% (0.55 0.02 0.02) = 0.000% HB2 GLN 17 - QD1 ILE 119 12.79 +/- 0.75 0.009% * 0.1694% (0.40 0.02 0.02) = 0.000% QB GLU- 15 - QD1 ILE 119 14.44 +/- 0.75 0.004% * 0.1694% (0.40 0.02 0.02) = 0.000% HB2 GLN 30 - QD1 ILE 119 17.04 +/- 0.62 0.001% * 0.3574% (0.84 0.02 0.02) = 0.000% HG3 GLN 30 - QD1 ILE 119 18.04 +/- 0.71 0.001% * 0.4121% (0.97 0.02 0.02) = 0.000% HB3 GLU- 100 - QD1 ILE 119 19.31 +/- 0.76 0.001% * 0.3804% (0.89 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 ILE 119 24.18 +/- 0.49 0.000% * 0.1028% (0.24 0.02 0.02) = 0.000% Distance limit 3.07 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 = 246.7: * T QG2 ILE 119 - QD1 ILE 119 1.80 +/- 0.09 99.918% * 99.0215% (0.97 5.75 246.69) = 100.000% kept QD1 LEU 67 - QD1 ILE 119 6.63 +/- 1.42 0.073% * 0.0682% (0.19 0.02 0.02) = 0.000% QD2 LEU 40 - QD1 ILE 119 9.52 +/- 0.42 0.005% * 0.0603% (0.17 0.02 0.02) = 0.000% QD1 ILE 103 - QD1 ILE 119 12.80 +/- 0.90 0.001% * 0.3260% (0.91 0.02 0.02) = 0.000% QD2 LEU 71 - QD1 ILE 119 12.47 +/- 0.48 0.001% * 0.2989% (0.84 0.02 0.02) = 0.000% QG2 ILE 103 - QD1 ILE 119 11.50 +/- 0.40 0.002% * 0.0958% (0.27 0.02 0.02) = 0.000% HG3 LYS+ 74 - QD1 ILE 119 12.80 +/- 0.54 0.001% * 0.1293% (0.36 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 0 structures by 0.00 A, kept. Peak 1530 (2.26, 1.02, 16.06 ppm): 11 chemical-shift based assignments, quality = 0.965, support = 5.34, residual support = 246.7: * O T HG12 ILE 119 - QD1 ILE 119 2.16 +/- 0.01 99.954% * 97.9591% (0.97 5.34 246.69) = 100.000% kept HB2 ASP- 44 - QD1 ILE 119 9.42 +/- 0.38 0.015% * 0.2373% (0.62 0.02 0.02) = 0.000% HB3 PHE 72 - QD1 ILE 119 10.08 +/- 0.62 0.010% * 0.2803% (0.74 0.02 0.02) = 0.000% HB2 ASP- 105 - QD1 ILE 119 9.31 +/- 0.38 0.016% * 0.1132% (0.30 0.02 0.02) = 0.000% HG3 MET 92 - QD1 ILE 119 14.47 +/- 0.43 0.001% * 0.2519% (0.66 0.02 0.02) = 0.000% QG GLU- 15 - QD1 ILE 119 14.62 +/- 0.87 0.001% * 0.1930% (0.51 0.02 0.02) = 0.000% QG GLN 90 - QD1 ILE 119 15.95 +/- 0.42 0.001% * 0.3064% (0.81 0.02 0.02) = 0.000% QG GLU- 14 - QD1 ILE 119 16.61 +/- 1.01 0.001% * 0.2519% (0.66 0.02 0.02) = 0.000% HB2 GLU- 29 - QD1 ILE 119 21.38 +/- 0.64 0.000% * 0.2937% (0.77 0.02 0.02) = 0.000% HB3 ASP- 76 - QD1 ILE 119 17.47 +/- 0.55 0.000% * 0.0566% (0.15 0.02 0.02) = 0.000% QB MET 11 - QD1 ILE 119 22.36 +/- 1.44 0.000% * 0.0566% (0.15 0.02 0.02) = 0.000% Distance limit 2.76 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 = 246.7: * O T HG13 ILE 119 - QD1 ILE 119 2.16 +/- 0.01 98.990% * 98.7209% (0.97 5.00 246.69) = 99.999% kept HD3 LYS+ 112 - QD1 ILE 119 5.78 +/- 1.15 0.484% * 0.2078% (0.51 0.02 0.02) = 0.001% QG1 VAL 107 - QD1 ILE 119 5.74 +/- 0.19 0.287% * 0.0609% (0.15 0.02 0.02) = 0.000% QG2 VAL 107 - QD1 ILE 119 6.01 +/- 0.24 0.220% * 0.0609% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD1 ILE 119 9.10 +/- 0.19 0.018% * 0.1219% (0.30 0.02 1.68) = 0.000% QB ALA 20 - QD1 ILE 119 13.60 +/- 0.35 0.002% * 0.2712% (0.66 0.02 0.02) = 0.000% HB3 LEU 31 - QD1 ILE 119 19.05 +/- 0.47 0.000% * 0.3940% (0.96 0.02 0.02) = 0.000% QG1 VAL 24 - QD1 ILE 119 18.55 +/- 0.98 0.000% * 0.1623% (0.40 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 = 2.3, residual support = 12.0: * O T QB ALA 120 - HA ALA 120 2.13 +/- 0.02 99.895% * 96.1252% (0.95 2.30 12.04) = 100.000% kept HG LEU 115 - HA ALA 120 9.78 +/- 0.62 0.012% * 0.8368% (0.95 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA ALA 120 7.36 +/- 0.78 0.069% * 0.1365% (0.15 0.02 2.42) = 0.000% HG LEU 67 - HA ALA 120 10.79 +/- 2.38 0.011% * 0.4654% (0.53 0.02 0.02) = 0.000% HB3 LEU 115 - HA ALA 120 10.50 +/- 0.49 0.007% * 0.3637% (0.41 0.02 0.02) = 0.000% HB3 LEU 40 - HA ALA 120 13.55 +/- 0.71 0.002% * 0.8826% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HA ALA 120 13.13 +/- 0.89 0.002% * 0.3637% (0.41 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA ALA 120 14.76 +/- 1.05 0.001% * 0.1751% (0.20 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA ALA 120 20.24 +/- 0.52 0.000% * 0.4306% (0.49 0.02 0.02) = 0.000% QG2 THR 26 - HA ALA 120 22.69 +/- 0.60 0.000% * 0.2206% (0.25 0.02 0.02) = 0.000% Distance limit 2.78 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 = 0.937, support = 2.38, residual support = 11.7: * O T HA ALA 120 - QB ALA 120 2.13 +/- 0.02 96.256% * 39.6074% (0.95 2.30 12.04) = 96.171% kept HA LYS+ 121 - QB ALA 120 3.89 +/- 0.05 2.592% * 58.5000% (0.72 4.44 2.42) = 3.825% kept QB SER 117 - QB ALA 120 4.48 +/- 0.18 1.149% * 0.1417% (0.39 0.02 5.51) = 0.004% HA LYS+ 65 - QB ALA 120 13.83 +/- 0.54 0.001% * 0.2635% (0.72 0.02 0.02) = 0.000% HB THR 94 - QB ALA 120 15.89 +/- 0.22 0.001% * 0.2880% (0.79 0.02 0.02) = 0.000% HA2 GLY 16 - QB ALA 120 17.24 +/- 0.67 0.000% * 0.2880% (0.79 0.02 0.02) = 0.000% HA2 GLY 51 - QB ALA 120 21.46 +/- 0.29 0.000% * 0.2368% (0.65 0.02 0.02) = 0.000% QB SER 48 - QB ALA 120 22.54 +/- 0.19 0.000% * 0.3183% (0.87 0.02 0.02) = 0.000% QB SER 85 - QB ALA 120 22.29 +/- 0.27 0.000% * 0.2880% (0.79 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 120 19.86 +/- 0.39 0.000% * 0.0682% (0.19 0.02 0.02) = 0.000% Distance limit 2.70 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 = 0.976, support = 8.23, residual support = 304.4: * O T HB2 LYS+ 121 - HA LYS+ 121 2.88 +/- 0.05 56.827% * 95.3184% (1.00 8.32 308.16) = 97.457% kept T QD LYS+ 65 - HA LYS+ 65 3.11 +/- 0.53 41.474% * 3.4052% (0.06 4.75 158.70) = 2.541% kept T HB2 LEU 123 - HA LYS+ 121 5.34 +/- 0.66 1.656% * 0.0707% (0.31 0.02 2.30) = 0.002% T QD LYS+ 65 - HA LYS+ 121 16.89 +/- 0.63 0.001% * 0.2285% (1.00 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 121 15.48 +/- 1.15 0.002% * 0.1205% (0.53 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 121 17.96 +/- 0.88 0.001% * 0.2054% (0.90 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 121 16.48 +/- 0.18 0.002% * 0.0707% (0.31 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 121 16.96 +/- 0.67 0.001% * 0.0637% (0.28 0.02 0.02) = 0.000% QB ALA 57 - HA LYS+ 65 11.05 +/- 0.31 0.018% * 0.0044% (0.02 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 121 19.71 +/- 0.54 0.001% * 0.1389% (0.61 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LYS+ 65 12.46 +/- 0.75 0.009% * 0.0087% (0.04 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HA LYS+ 65 15.55 +/- 0.93 0.002% * 0.0144% (0.06 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 121 20.38 +/- 0.30 0.000% * 0.0781% (0.34 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 121 25.61 +/- 0.57 0.000% * 0.2245% (0.98 0.02 0.02) = 0.000% T HB2 LEU 123 - HA LYS+ 65 14.56 +/- 0.85 0.004% * 0.0044% (0.02 0.02 0.02) = 0.000% T QD LYS+ 38 - HA LYS+ 65 19.36 +/- 1.02 0.001% * 0.0129% (0.06 0.02 0.02) = 0.000% HG3 PRO 93 - HA LYS+ 65 18.62 +/- 0.44 0.001% * 0.0049% (0.02 0.02 0.02) = 0.000% HB VAL 83 - HA LYS+ 65 23.33 +/- 0.69 0.000% * 0.0141% (0.06 0.02 0.02) = 0.000% T QD LYS+ 102 - HA LYS+ 65 22.68 +/- 0.89 0.000% * 0.0076% (0.03 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HA LYS+ 65 24.29 +/- 0.58 0.000% * 0.0040% (0.02 0.02 0.02) = 0.000% Distance limit 3.08 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 = 7.28, residual support = 308.2: * O T HG2 LYS+ 121 - HA LYS+ 121 2.32 +/- 0.43 99.876% * 99.1733% (1.00 7.28 308.16) = 100.000% kept HG13 ILE 119 - HA LYS+ 121 8.36 +/- 0.18 0.073% * 0.0841% (0.31 0.02 1.68) = 0.000% QG2 VAL 107 - HA LYS+ 121 10.33 +/- 0.28 0.023% * 0.2514% (0.92 0.02 0.02) = 0.000% HG13 ILE 103 - HA LYS+ 121 14.82 +/- 0.73 0.002% * 0.1326% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 65 12.16 +/- 0.62 0.009% * 0.0137% (0.05 0.02 0.02) = 0.000% HG13 ILE 119 - HA LYS+ 65 11.71 +/- 0.60 0.013% * 0.0053% (0.02 0.02 0.02) = 0.000% QB ALA 20 - HA LYS+ 121 21.43 +/- 0.39 0.000% * 0.2181% (0.80 0.02 0.02) = 0.000% QG2 VAL 107 - HA LYS+ 65 14.69 +/- 0.20 0.003% * 0.0158% (0.06 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 121 21.92 +/- 0.71 0.000% * 0.0757% (0.28 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HA LYS+ 65 18.02 +/- 0.75 0.001% * 0.0171% (0.06 0.02 0.02) = 0.000% HG13 ILE 103 - HA LYS+ 65 20.78 +/- 0.75 0.000% * 0.0083% (0.03 0.02 0.02) = 0.000% HB3 LEU 31 - HA LYS+ 65 20.46 +/- 0.81 0.000% * 0.0048% (0.02 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 1540 (0.80, 3.94, 58.66 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 6.71, residual support = 308.2: * O T HG3 LYS+ 121 - HA LYS+ 121 3.07 +/- 0.57 98.843% * 99.4590% (1.00 6.71 308.16) = 99.999% kept QD2 LEU 123 - HA LYS+ 121 7.11 +/- 0.12 0.894% * 0.1444% (0.49 0.02 2.30) = 0.001% QD1 ILE 56 - HA LYS+ 121 12.80 +/- 0.23 0.026% * 0.1799% (0.61 0.02 0.02) = 0.000% T QD2 LEU 73 - HA LYS+ 121 15.76 +/- 0.92 0.008% * 0.1012% (0.34 0.02 0.02) = 0.000% T QD2 LEU 73 - HA LYS+ 65 10.16 +/- 0.66 0.120% * 0.0064% (0.02 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 65 10.78 +/- 0.82 0.083% * 0.0091% (0.03 0.02 0.02) = 0.000% QD1 ILE 56 - HA LYS+ 65 13.52 +/- 0.15 0.019% * 0.0113% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HA LYS+ 65 17.69 +/- 0.88 0.004% * 0.0186% (0.06 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 121 22.01 +/- 1.09 0.001% * 0.0660% (0.22 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 65 19.55 +/- 1.02 0.002% * 0.0041% (0.01 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 1541 (1.50, 3.94, 58.66 ppm): 20 chemical-shift based assignments, quality = 0.703, support = 7.52, residual support = 300.9: * T HD2 LYS+ 121 - HA LYS+ 121 3.44 +/- 0.80 21.681% * 70.7830% (1.00 7.22 308.16) = 58.793% kept O T HB3 LYS+ 121 - HA LYS+ 121 2.83 +/- 0.06 37.821% * 25.0754% (0.31 8.29 308.16) = 36.333% kept O T HG2 LYS+ 65 - HA LYS+ 65 2.89 +/- 0.52 39.559% * 3.2159% (0.06 5.27 158.70) = 4.874% kept T QD LYS+ 66 - HA LYS+ 65 5.64 +/- 0.45 0.886% * 0.0099% (0.05 0.02 26.54) = 0.000% T QD LYS+ 66 - HA LYS+ 121 12.02 +/- 1.12 0.008% * 0.1569% (0.80 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 121 11.33 +/- 0.79 0.011% * 0.0605% (0.31 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 121 11.69 +/- 0.49 0.009% * 0.0343% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.38 +/- 0.91 0.001% * 0.1943% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.53 +/- 0.41 0.002% * 0.0436% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.13 +/- 0.63 0.007% * 0.0094% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 20.88 +/- 0.45 0.000% * 0.1498% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.19 +/- 0.57 0.000% * 0.1892% (0.97 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.42 +/- 0.63 0.002% * 0.0119% (0.06 0.02 0.02) = 0.000% HB3 LEU 40 - HA LYS+ 65 12.74 +/- 1.03 0.005% * 0.0022% (0.01 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.66 +/- 0.78 0.000% * 0.0388% (0.20 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 13.14 +/- 0.78 0.004% * 0.0024% (0.01 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 17.56 +/- 1.10 0.001% * 0.0123% (0.06 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.70 +/- 0.66 0.001% * 0.0038% (0.02 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 17.73 +/- 0.67 0.001% * 0.0038% (0.02 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.96 +/- 0.28 0.000% * 0.0027% (0.01 0.02 0.02) = 0.000% Distance limit 3.08 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 = 0.992, support = 6.68, residual support = 295.9: * QE LYS+ 121 - HA LYS+ 121 3.55 +/- 0.62 93.359% * 57.9008% (1.00 6.73 308.16) = 95.246% kept HB3 HIS 122 - HA LYS+ 121 5.89 +/- 0.14 6.448% * 41.8434% (0.84 5.82 49.54) = 4.754% kept HB3 HIS 122 - HA LYS+ 65 11.13 +/- 0.91 0.166% * 0.0090% (0.05 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 121 24.32 +/- 1.08 0.001% * 0.1183% (0.69 0.02 0.02) = 0.000% QE LYS+ 121 - HA LYS+ 65 17.18 +/- 1.03 0.012% * 0.0108% (0.06 0.02 0.02) = 0.000% HG2 GLN 30 - HA LYS+ 65 17.22 +/- 1.00 0.010% * 0.0074% (0.04 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 121 26.40 +/- 0.77 0.001% * 0.0772% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 121 29.57 +/- 0.41 0.000% * 0.0266% (0.15 0.02 0.02) = 0.000% HB3 ASN 28 - HA LYS+ 65 23.55 +/- 0.81 0.002% * 0.0048% (0.03 0.02 0.02) = 0.000% HB3 ASP- 78 - HA LYS+ 65 24.05 +/- 0.63 0.001% * 0.0017% (0.01 0.02 0.02) = 0.000% Distance limit 4.87 A violated in 0 structures by 0.00 A, kept. Peak 1543 (3.94, 1.66, 32.89 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 8.32, residual support = 308.1: * O T HA LYS+ 121 - HB2 LYS+ 121 2.88 +/- 0.05 96.928% * 98.5860% (1.00 8.32 308.16) = 99.994% kept QB SER 117 - HB2 LYS+ 121 6.14 +/- 0.92 1.530% * 0.1979% (0.84 0.02 0.02) = 0.003% HA ALA 120 - HB2 LYS+ 121 5.80 +/- 0.31 1.492% * 0.1810% (0.76 0.02 2.42) = 0.003% HA PHE 60 - HB2 LYS+ 121 10.74 +/- 0.54 0.039% * 0.0659% (0.28 0.02 0.02) = 0.000% HB THR 94 - HB2 LYS+ 121 15.49 +/- 0.36 0.004% * 0.2348% (0.99 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 LYS+ 121 15.55 +/- 0.93 0.004% * 0.0808% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LYS+ 121 18.67 +/- 1.39 0.002% * 0.0974% (0.41 0.02 0.02) = 0.000% QB SER 48 - HB2 LYS+ 121 24.90 +/- 0.31 0.000% * 0.2241% (0.95 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LYS+ 121 25.18 +/- 0.48 0.000% * 0.2348% (0.99 0.02 0.02) = 0.000% QB SER 85 - HB2 LYS+ 121 22.66 +/- 0.53 0.000% * 0.0974% (0.41 0.02 0.02) = 0.000% Distance limit 3.45 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 = 7.78, residual support = 308.2: * O T HG2 LYS+ 121 - HB2 LYS+ 121 2.89 +/- 0.21 99.110% * 99.2862% (1.00 7.78 308.16) = 99.999% kept HG13 ILE 119 - HB2 LYS+ 121 6.74 +/- 0.40 0.691% * 0.0788% (0.31 0.02 1.68) = 0.001% QG2 VAL 107 - HB2 LYS+ 121 8.40 +/- 0.51 0.179% * 0.2356% (0.92 0.02 0.02) = 0.000% HG13 ILE 103 - HB2 LYS+ 121 12.63 +/- 0.86 0.018% * 0.1242% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HB2 LYS+ 121 19.49 +/- 0.56 0.001% * 0.2043% (0.80 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 LYS+ 121 19.89 +/- 0.91 0.001% * 0.0709% (0.28 0.02 0.02) = 0.000% Distance limit 3.48 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 = 7.21, residual support = 308.2: * O T HG3 LYS+ 121 - HB2 LYS+ 121 2.75 +/- 0.20 99.792% * 99.5425% (1.00 7.21 308.16) = 100.000% kept T QD2 LEU 123 - HB2 LYS+ 121 8.02 +/- 0.21 0.175% * 0.1344% (0.49 0.02 2.30) = 0.000% QD1 ILE 56 - HB2 LYS+ 121 11.21 +/- 0.54 0.026% * 0.1675% (0.61 0.02 0.02) = 0.000% T QD2 LEU 73 - HB2 LYS+ 121 13.90 +/- 1.00 0.007% * 0.0942% (0.34 0.02 0.02) = 0.000% HG LEU 31 - HB2 LYS+ 121 19.79 +/- 1.20 0.001% * 0.0615% (0.22 0.02 0.02) = 0.000% Distance limit 5.07 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 = 0.55, support = 8.5, residual support = 308.2: O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 83.945% * 26.0134% (0.31 8.91 308.16) = 65.039% kept * O T HD2 LYS+ 121 - HB2 LYS+ 121 2.60 +/- 0.61 16.047% * 73.1498% (1.00 7.74 308.16) = 34.961% kept HG LEU 104 - HB2 LYS+ 121 9.84 +/- 0.89 0.003% * 0.0584% (0.31 0.02 0.02) = 0.000% T QD LYS+ 66 - HB2 LYS+ 121 11.81 +/- 1.10 0.001% * 0.1514% (0.80 0.02 0.02) = 0.000% HB3 LEU 40 - HB2 LYS+ 121 10.31 +/- 0.88 0.002% * 0.0331% (0.18 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 16.02 +/- 0.94 0.000% * 0.1874% (0.99 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 12.65 +/- 0.75 0.001% * 0.0421% (0.22 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 18.47 +/- 0.51 0.000% * 0.1445% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 20.23 +/- 0.75 0.000% * 0.1825% (0.97 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 18.20 +/- 0.88 0.000% * 0.0374% (0.20 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 = 0.975, support = 7.02, residual support = 268.3: * QE LYS+ 121 - HB2 LYS+ 121 3.85 +/- 0.33 79.807% * 57.9870% (1.00 7.17 308.16) = 84.576% kept HB3 HIS 122 - HB2 LYS+ 121 5.19 +/- 0.73 20.189% * 41.8045% (0.84 6.19 49.54) = 15.424% kept HG2 GLN 30 - HB2 LYS+ 121 22.14 +/- 1.29 0.003% * 0.1111% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 121 24.19 +/- 1.03 0.001% * 0.0725% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 LYS+ 121 26.91 +/- 0.41 0.001% * 0.0250% (0.15 0.02 0.02) = 0.000% Distance limit 5.50 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 = 7.28, residual support = 308.1: * O T HA LYS+ 121 - HG2 LYS+ 121 2.32 +/- 0.43 98.314% * 98.3872% (1.00 7.28 308.16) = 99.996% kept QB SER 117 - HG2 LYS+ 121 5.83 +/- 0.63 1.457% * 0.2257% (0.84 0.02 0.02) = 0.003% HA ALA 120 - HG2 LYS+ 121 6.74 +/- 0.23 0.221% * 0.2065% (0.76 0.02 2.42) = 0.000% HA PHE 60 - HG2 LYS+ 121 13.27 +/- 0.54 0.005% * 0.0751% (0.28 0.02 0.02) = 0.000% HB THR 94 - HG2 LYS+ 121 16.98 +/- 0.54 0.001% * 0.2678% (0.99 0.02 0.02) = 0.000% T HA LYS+ 65 - HG2 LYS+ 121 18.02 +/- 0.75 0.001% * 0.0922% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - HG2 LYS+ 121 21.00 +/- 1.24 0.000% * 0.1111% (0.41 0.02 0.02) = 0.000% QB SER 48 - HG2 LYS+ 121 26.70 +/- 0.48 0.000% * 0.2556% (0.95 0.02 0.02) = 0.000% HA2 GLY 51 - HG2 LYS+ 121 27.08 +/- 0.50 0.000% * 0.2678% (0.99 0.02 0.02) = 0.000% QB SER 85 - HG2 LYS+ 121 23.65 +/- 0.54 0.000% * 0.1111% (0.41 0.02 0.02) = 0.000% Distance limit 3.86 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 = 7.78, residual support = 308.2: * O T HB2 LYS+ 121 - HG2 LYS+ 121 2.89 +/- 0.21 99.590% * 98.6702% (1.00 7.78 308.16) = 100.000% kept HB2 LEU 123 - HG2 LYS+ 121 7.53 +/- 0.63 0.387% * 0.0783% (0.31 0.02 2.30) = 0.000% QD LYS+ 102 - HG2 LYS+ 121 14.16 +/- 1.19 0.009% * 0.1334% (0.53 0.02 0.02) = 0.000% QD LYS+ 65 - HG2 LYS+ 121 18.06 +/- 0.60 0.002% * 0.2530% (1.00 0.02 0.02) = 0.000% QD LYS+ 38 - HG2 LYS+ 121 17.94 +/- 0.89 0.002% * 0.2274% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG2 LYS+ 121 15.72 +/- 1.00 0.004% * 0.0705% (0.28 0.02 0.02) = 0.000% QB ALA 57 - HG2 LYS+ 121 16.69 +/- 0.34 0.003% * 0.0783% (0.31 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG2 LYS+ 121 19.63 +/- 0.70 0.001% * 0.1538% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - HG2 LYS+ 121 19.85 +/- 0.52 0.001% * 0.0865% (0.34 0.02 0.02) = 0.000% HB VAL 83 - HG2 LYS+ 121 24.57 +/- 0.59 0.000% * 0.2486% (0.98 0.02 0.02) = 0.000% Distance limit 3.83 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 = 308.2: * O T HG3 LYS+ 121 - HG2 LYS+ 121 1.75 +/- 0.00 99.993% * 99.4778% (1.00 6.31 308.16) = 100.000% kept QD2 LEU 123 - HG2 LYS+ 121 8.89 +/- 0.25 0.006% * 0.1534% (0.49 0.02 2.30) = 0.000% QD1 ILE 56 - HG2 LYS+ 121 12.65 +/- 0.42 0.001% * 0.1911% (0.61 0.02 0.02) = 0.000% T QD2 LEU 73 - HG2 LYS+ 121 15.75 +/- 1.03 0.000% * 0.1075% (0.34 0.02 0.02) = 0.000% T HG LEU 31 - HG2 LYS+ 121 21.36 +/- 1.09 0.000% * 0.0702% (0.22 0.02 0.02) = 0.000% Distance limit 2.79 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 = 0.814, support = 6.99, residual support = 308.2: * O T HD2 LYS+ 121 - HG2 LYS+ 121 2.69 +/- 0.22 49.337% * 72.9133% (1.00 6.70 308.16) = 73.116% kept O T HB3 LYS+ 121 - HG2 LYS+ 121 2.68 +/- 0.24 50.633% * 26.1234% (0.31 7.78 308.16) = 26.884% kept HG LEU 104 - HG2 LYS+ 121 10.52 +/- 0.65 0.015% * 0.0672% (0.31 0.02 0.02) = 0.000% T QD LYS+ 66 - HG2 LYS+ 121 13.65 +/- 1.09 0.003% * 0.1743% (0.80 0.02 0.02) = 0.000% HB3 LEU 40 - HG2 LYS+ 121 11.92 +/- 0.62 0.007% * 0.0381% (0.18 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG2 LYS+ 121 13.42 +/- 0.77 0.003% * 0.0485% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 LYS+ 121 18.54 +/- 0.87 0.000% * 0.2157% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG2 LYS+ 121 20.90 +/- 0.52 0.000% * 0.1663% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HG2 LYS+ 121 21.98 +/- 0.63 0.000% * 0.2101% (0.97 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG2 LYS+ 121 20.58 +/- 0.89 0.000% * 0.0431% (0.20 0.02 0.02) = 0.000% Distance limit 2.98 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 = 1.0, support = 6.31, residual support = 308.2: * O QE LYS+ 121 - HG2 LYS+ 121 2.37 +/- 0.41 99.815% * 99.3314% (1.00 6.31 308.16) = 100.000% kept HB3 HIS 122 - HG2 LYS+ 121 7.33 +/- 0.40 0.184% * 0.2628% (0.84 0.02 49.54) = 0.000% HG2 GLN 30 - HG2 LYS+ 121 24.14 +/- 1.08 0.000% * 0.2161% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HG2 LYS+ 121 25.64 +/- 0.81 0.000% * 0.1411% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG2 LYS+ 121 28.88 +/- 0.60 0.000% * 0.0485% (0.15 0.02 0.02) = 0.000% Distance limit 3.94 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 = 6.71, residual support = 308.1: * O T HA LYS+ 121 - HG3 LYS+ 121 3.07 +/- 0.57 96.786% * 97.5712% (1.00 6.71 308.16) = 99.994% kept QB SER 117 - HG3 LYS+ 121 6.41 +/- 0.64 1.844% * 0.2431% (0.84 0.02 0.02) = 0.005% HA ALA 120 - HG3 LYS+ 121 7.45 +/- 0.38 0.568% * 0.2224% (0.76 0.02 2.42) = 0.001% HA2 GLY 16 - QD2 LEU 73 9.38 +/- 1.04 0.240% * 0.0408% (0.14 0.02 0.02) = 0.000% HA PHE 60 - QD2 LEU 73 8.59 +/- 0.56 0.286% * 0.0276% (0.09 0.02 0.86) = 0.000% HB THR 94 - QD2 LEU 73 11.49 +/- 1.30 0.061% * 0.0984% (0.34 0.02 0.02) = 0.000% T HA LYS+ 65 - QD2 LEU 73 10.16 +/- 0.66 0.116% * 0.0339% (0.12 0.02 0.02) = 0.000% HA PHE 60 - HG3 LYS+ 121 12.81 +/- 0.76 0.032% * 0.0809% (0.28 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 121 16.24 +/- 0.98 0.008% * 0.2884% (0.99 0.02 0.02) = 0.000% QB SER 48 - QD2 LEU 73 14.51 +/- 0.44 0.012% * 0.0939% (0.32 0.02 0.02) = 0.000% T HA LYS+ 121 - QD2 LEU 73 15.76 +/- 0.92 0.008% * 0.0992% (0.34 0.02 0.02) = 0.000% QB SER 85 - QD2 LEU 73 13.82 +/- 0.83 0.016% * 0.0408% (0.14 0.02 0.02) = 0.000% QB SER 117 - QD2 LEU 73 15.91 +/- 0.98 0.007% * 0.0829% (0.28 0.02 0.02) = 0.000% HA ALA 120 - QD2 LEU 73 16.22 +/- 0.81 0.006% * 0.0758% (0.26 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 121 17.69 +/- 0.88 0.004% * 0.0993% (0.34 0.02 0.02) = 0.000% HA2 GLY 51 - QD2 LEU 73 18.80 +/- 0.63 0.003% * 0.0984% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 121 20.47 +/- 1.46 0.002% * 0.1196% (0.41 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 121 22.79 +/- 1.07 0.001% * 0.1196% (0.41 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 121 26.13 +/- 0.78 0.000% * 0.2753% (0.95 0.02 0.02) = 0.000% HA2 GLY 51 - HG3 LYS+ 121 26.81 +/- 0.60 0.000% * 0.2884% (0.99 0.02 0.02) = 0.000% Distance limit 4.76 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 = 7.21, residual support = 308.2: * O T HB2 LYS+ 121 - HG3 LYS+ 121 2.75 +/- 0.20 99.108% * 97.9958% (1.00 7.21 308.16) = 99.999% kept HD2 LYS+ 74 - QD2 LEU 73 6.98 +/- 0.52 0.517% * 0.0562% (0.21 0.02 39.05) = 0.000% T HB2 LEU 123 - HG3 LYS+ 121 8.23 +/- 0.82 0.197% * 0.0839% (0.31 0.02 2.30) = 0.000% HB VAL 83 - QD2 LEU 73 10.32 +/- 0.81 0.048% * 0.0909% (0.33 0.02 0.02) = 0.000% QD LYS+ 65 - QD2 LEU 73 10.51 +/- 1.12 0.038% * 0.0925% (0.34 0.02 0.02) = 0.000% QD LYS+ 102 - HG3 LYS+ 121 13.18 +/- 1.40 0.011% * 0.1430% (0.53 0.02 0.02) = 0.000% QD LYS+ 38 - QD2 LEU 73 12.13 +/- 0.47 0.015% * 0.0831% (0.31 0.02 0.02) = 0.000% QB ALA 57 - QD2 LEU 73 10.98 +/- 0.40 0.027% * 0.0286% (0.11 0.02 0.02) = 0.000% T HB2 LYS+ 121 - QD2 LEU 73 13.90 +/- 1.00 0.007% * 0.0927% (0.34 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 73 13.27 +/- 1.15 0.011% * 0.0488% (0.18 0.02 0.02) = 0.000% QD LYS+ 38 - HG3 LYS+ 121 17.11 +/- 1.00 0.002% * 0.2438% (0.90 0.02 0.02) = 0.000% QD LYS+ 65 - HG3 LYS+ 121 17.86 +/- 0.71 0.001% * 0.2712% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HG3 LYS+ 121 15.78 +/- 0.94 0.003% * 0.0756% (0.28 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 73 14.17 +/- 0.96 0.007% * 0.0316% (0.12 0.02 0.02) = 0.000% QB ALA 57 - HG3 LYS+ 121 16.49 +/- 0.47 0.002% * 0.0839% (0.31 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG3 LYS+ 121 18.92 +/- 0.99 0.001% * 0.1649% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - HG3 LYS+ 121 19.48 +/- 0.79 0.001% * 0.0927% (0.34 0.02 0.02) = 0.000% HB VAL 83 - HG3 LYS+ 121 23.49 +/- 1.04 0.000% * 0.2664% (0.98 0.02 0.02) = 0.000% HB2 LEU 123 - QD2 LEU 73 16.82 +/- 0.86 0.002% * 0.0286% (0.11 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 73 19.42 +/- 1.43 0.001% * 0.0258% (0.09 0.02 0.02) = 0.000% Distance limit 3.82 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 = 308.2: * O T HG2 LYS+ 121 - HG3 LYS+ 121 1.75 +/- 0.00 99.922% * 98.7203% (1.00 6.31 308.16) = 100.000% kept QB ALA 20 - QD2 LEU 73 6.45 +/- 0.50 0.045% * 0.0854% (0.27 0.02 0.02) = 0.000% QG2 VAL 107 - HG3 LYS+ 121 9.24 +/- 0.61 0.005% * 0.2887% (0.92 0.02 0.02) = 0.000% HG13 ILE 119 - HG3 LYS+ 121 8.96 +/- 0.47 0.006% * 0.0965% (0.31 0.02 1.68) = 0.000% T HB3 LEU 31 - QD2 LEU 73 7.65 +/- 0.52 0.016% * 0.0296% (0.09 0.02 1.23) = 0.000% QG2 VAL 107 - QD2 LEU 73 11.16 +/- 0.96 0.002% * 0.0984% (0.31 0.02 0.02) = 0.000% HG13 ILE 103 - HG3 LYS+ 121 12.16 +/- 1.18 0.001% * 0.1522% (0.49 0.02 0.02) = 0.000% HG13 ILE 103 - QD2 LEU 73 10.90 +/- 1.29 0.002% * 0.0519% (0.17 0.02 0.02) = 0.000% HG13 ILE 119 - QD2 LEU 73 12.67 +/- 0.85 0.001% * 0.0329% (0.11 0.02 0.02) = 0.000% T HG2 LYS+ 121 - QD2 LEU 73 15.75 +/- 1.03 0.000% * 0.1066% (0.34 0.02 0.02) = 0.000% QB ALA 20 - HG3 LYS+ 121 20.86 +/- 0.79 0.000% * 0.2504% (0.80 0.02 0.02) = 0.000% T HB3 LEU 31 - HG3 LYS+ 121 20.06 +/- 1.21 0.000% * 0.0869% (0.28 0.02 0.02) = 0.000% Distance limit 3.19 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 = 0.677, support = 6.63, residual support = 308.2: * O T HD2 LYS+ 121 - HG3 LYS+ 121 2.89 +/- 0.21 28.281% * 72.8178% (1.00 6.22 308.16) = 53.283% kept O T HB3 LYS+ 121 - HG3 LYS+ 121 2.46 +/- 0.21 70.288% * 25.6871% (0.31 7.10 308.16) = 46.715% kept QG2 THR 26 - QD2 LEU 73 5.55 +/- 0.73 0.818% * 0.0771% (0.33 0.02 0.02) = 0.002% HB2 LYS+ 74 - QD2 LEU 73 5.90 +/- 0.39 0.408% * 0.0611% (0.26 0.02 39.05) = 0.001% HG LEU 104 - HG3 LYS+ 121 9.37 +/- 1.13 0.025% * 0.0723% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 65 - QD2 LEU 73 10.41 +/- 1.21 0.017% * 0.0792% (0.34 0.02 0.02) = 0.000% T HD3 LYS+ 74 - QD2 LEU 73 8.24 +/- 0.43 0.058% * 0.0158% (0.07 0.02 39.05) = 0.000% HB3 LEU 40 - QD2 LEU 73 8.02 +/- 0.55 0.065% * 0.0140% (0.06 0.02 0.02) = 0.000% T QD LYS+ 66 - HG3 LYS+ 121 13.72 +/- 1.11 0.003% * 0.1876% (0.80 0.02 0.02) = 0.000% HB3 LEU 40 - HG3 LYS+ 121 10.96 +/- 0.89 0.010% * 0.0410% (0.18 0.02 0.02) = 0.000% HG LEU 104 - QD2 LEU 73 10.40 +/- 1.07 0.016% * 0.0247% (0.11 0.02 0.02) = 0.000% T QD LYS+ 66 - QD2 LEU 73 12.40 +/- 0.47 0.004% * 0.0640% (0.27 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 121 13.37 +/- 0.82 0.003% * 0.0522% (0.22 0.02 0.02) = 0.000% T HD2 LYS+ 121 - QD2 LEU 73 14.96 +/- 1.16 0.002% * 0.0799% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG3 LYS+ 121 18.27 +/- 0.96 0.000% * 0.2322% (0.99 0.02 0.02) = 0.000% T HB3 LYS+ 121 - QD2 LEU 73 13.96 +/- 1.11 0.002% * 0.0247% (0.11 0.02 0.02) = 0.000% HB2 LYS+ 74 - HG3 LYS+ 121 20.13 +/- 0.81 0.000% * 0.1791% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HG3 LYS+ 121 21.11 +/- 0.83 0.000% * 0.2261% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 111 - QD2 LEU 73 16.72 +/- 1.14 0.001% * 0.0178% (0.08 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HG3 LYS+ 121 19.93 +/- 1.13 0.000% * 0.0464% (0.20 0.02 0.02) = 0.000% Distance limit 3.60 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 = 1.0, support = 6.0, residual support = 308.1: * O QE LYS+ 121 - HG3 LYS+ 121 2.73 +/- 0.41 93.264% * 98.9477% (1.00 6.00 308.16) = 99.994% kept HG2 GLN 30 - QD2 LEU 73 4.97 +/- 0.99 6.230% * 0.0773% (0.23 0.02 4.65) = 0.005% HB3 HIS 122 - HG3 LYS+ 121 7.11 +/- 0.60 0.407% * 0.2755% (0.84 0.02 49.54) = 0.001% HB3 ASN 28 - QD2 LEU 73 9.62 +/- 0.51 0.069% * 0.0504% (0.15 0.02 0.15) = 0.000% HB3 HIS 122 - QD2 LEU 73 12.16 +/- 1.02 0.019% * 0.0939% (0.28 0.02 0.02) = 0.000% QE LYS+ 121 - QD2 LEU 73 14.46 +/- 1.15 0.005% * 0.1125% (0.34 0.02 0.02) = 0.000% HB3 ASP- 78 - QD2 LEU 73 14.58 +/- 0.55 0.005% * 0.0174% (0.05 0.02 0.02) = 0.000% HG2 GLN 30 - HG3 LYS+ 121 23.06 +/- 1.29 0.000% * 0.2266% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HG3 LYS+ 121 24.44 +/- 1.24 0.000% * 0.1479% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HG3 LYS+ 121 28.11 +/- 0.89 0.000% * 0.0509% (0.15 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.999, support = 7.22, residual support = 308.0: * T HA LYS+ 121 - HD2 LYS+ 121 3.44 +/- 0.80 74.693% * 97.8533% (1.00 7.22 308.16) = 99.948% kept QB SER 117 - HD2 LYS+ 121 6.30 +/- 1.87 15.387% * 0.2263% (0.84 0.02 0.02) = 0.048% T HA ALA 120 - HD2 LYS+ 121 7.36 +/- 0.78 0.942% * 0.2071% (0.76 0.02 2.42) = 0.003% T HA LYS+ 65 - QD LYS+ 66 5.64 +/- 0.45 6.629% * 0.0115% (0.04 0.02 26.54) = 0.001% HA ALA 120 - QD LYS+ 66 9.06 +/- 1.01 0.410% * 0.0257% (0.10 0.02 0.02) = 0.000% HB THR 94 - HD3 LYS+ 74 10.06 +/- 0.77 0.241% * 0.0419% (0.15 0.02 0.02) = 0.000% HA PHE 60 - HD3 LYS+ 74 8.29 +/- 0.62 0.655% * 0.0118% (0.04 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 74 10.39 +/- 0.55 0.180% * 0.0400% (0.15 0.02 0.02) = 0.000% HA PHE 60 - HD2 LYS+ 121 12.74 +/- 0.78 0.049% * 0.0753% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - QD LYS+ 66 9.36 +/- 0.58 0.264% * 0.0139% (0.05 0.02 0.02) = 0.000% HB THR 94 - HD2 LYS+ 121 16.33 +/- 1.24 0.013% * 0.2686% (0.99 0.02 0.02) = 0.000% HA PHE 60 - QD LYS+ 66 9.38 +/- 0.55 0.298% * 0.0094% (0.03 0.02 0.02) = 0.000% T HA LYS+ 121 - QD LYS+ 66 12.02 +/- 1.12 0.066% * 0.0337% (0.12 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 74 12.94 +/- 0.41 0.039% * 0.0419% (0.15 0.02 0.02) = 0.000% QB SER 117 - QD LYS+ 66 13.58 +/- 0.80 0.033% * 0.0281% (0.10 0.02 0.02) = 0.000% T HA LYS+ 65 - HD2 LYS+ 121 17.56 +/- 1.10 0.006% * 0.0924% (0.34 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 74 13.14 +/- 0.78 0.037% * 0.0144% (0.05 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 74 15.69 +/- 0.83 0.016% * 0.0174% (0.06 0.02 0.02) = 0.000% HA2 GLY 16 - HD2 LYS+ 121 20.41 +/- 1.50 0.002% * 0.1114% (0.41 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 74 15.19 +/- 0.67 0.014% * 0.0174% (0.06 0.02 0.02) = 0.000% QB SER 117 - HD3 LYS+ 74 17.82 +/- 0.71 0.006% * 0.0353% (0.13 0.02 0.02) = 0.000% QB SER 85 - HD2 LYS+ 121 22.96 +/- 1.02 0.002% * 0.1114% (0.41 0.02 0.02) = 0.000% QB SER 48 - HD2 LYS+ 121 26.11 +/- 1.03 0.001% * 0.2563% (0.95 0.02 0.02) = 0.000% HA2 GLY 51 - HD2 LYS+ 121 26.68 +/- 1.48 0.001% * 0.2686% (0.99 0.02 0.02) = 0.000% HB THR 94 - QD LYS+ 66 19.28 +/- 0.52 0.004% * 0.0334% (0.12 0.02 0.02) = 0.000% HA ALA 120 - HD3 LYS+ 74 19.73 +/- 0.66 0.003% * 0.0323% (0.12 0.02 0.02) = 0.000% T HA LYS+ 121 - HD3 LYS+ 74 20.66 +/- 0.78 0.002% * 0.0423% (0.16 0.02 0.02) = 0.000% HA2 GLY 51 - QD LYS+ 66 22.36 +/- 0.91 0.002% * 0.0334% (0.12 0.02 0.02) = 0.000% QB SER 48 - QD LYS+ 66 22.48 +/- 0.69 0.002% * 0.0319% (0.12 0.02 0.02) = 0.000% QB SER 85 - QD LYS+ 66 25.30 +/- 0.54 0.001% * 0.0139% (0.05 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 = 0.841, support = 6.96, residual support = 284.7: * O T HB2 LYS+ 121 - HD2 LYS+ 121 2.60 +/- 0.61 16.038% * 94.4625% (1.00 7.74 308.16) = 82.433% kept O HD2 LYS+ 74 - HD3 LYS+ 74 1.75 +/- 0.00 83.802% * 3.8527% (0.09 3.34 174.89) = 17.567% kept T QD LYS+ 65 - QD LYS+ 66 5.86 +/- 0.73 0.080% * 0.0303% (0.12 0.02 26.54) = 0.000% HB2 LEU 123 - HD2 LYS+ 121 8.20 +/- 1.18 0.012% * 0.0754% (0.31 0.02 2.30) = 0.000% QB ALA 57 - HD3 LYS+ 74 6.15 +/- 0.44 0.049% * 0.0118% (0.05 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 74 8.80 +/- 0.82 0.006% * 0.0130% (0.05 0.02 0.02) = 0.000% HB2 LEU 123 - QD LYS+ 66 8.82 +/- 1.23 0.007% * 0.0094% (0.04 0.02 0.02) = 0.000% T QD LYS+ 102 - HD2 LYS+ 121 13.55 +/- 1.32 0.000% * 0.1285% (0.53 0.02 0.02) = 0.000% T QD LYS+ 65 - HD3 LYS+ 74 11.74 +/- 1.18 0.001% * 0.0380% (0.16 0.02 0.02) = 0.000% T HB2 LYS+ 121 - QD LYS+ 66 11.81 +/- 1.10 0.001% * 0.0304% (0.12 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 LYS+ 121 17.27 +/- 1.92 0.000% * 0.2190% (0.90 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 LYS+ 121 17.69 +/- 0.89 0.000% * 0.2436% (1.00 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 74 13.42 +/- 0.81 0.000% * 0.0373% (0.15 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD2 LYS+ 121 15.70 +/- 2.14 0.000% * 0.0679% (0.28 0.02 0.02) = 0.000% QB ALA 57 - QD LYS+ 66 11.44 +/- 0.74 0.001% * 0.0094% (0.04 0.02 0.02) = 0.000% QB ALA 57 - HD2 LYS+ 121 16.36 +/- 0.91 0.000% * 0.0754% (0.31 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HD2 LYS+ 121 18.88 +/- 0.99 0.000% * 0.1481% (0.61 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD LYS+ 66 14.87 +/- 0.68 0.000% * 0.0184% (0.08 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 LYS+ 121 19.38 +/- 1.43 0.000% * 0.0833% (0.34 0.02 0.02) = 0.000% HB VAL 83 - HD2 LYS+ 121 23.68 +/- 1.08 0.000% * 0.2394% (0.98 0.02 0.02) = 0.000% T HB2 LYS+ 121 - HD3 LYS+ 74 18.20 +/- 0.88 0.000% * 0.0381% (0.16 0.02 0.02) = 0.000% T QD LYS+ 38 - QD LYS+ 66 18.18 +/- 1.18 0.000% * 0.0272% (0.11 0.02 0.02) = 0.000% HG3 PRO 93 - QD LYS+ 66 18.27 +/- 0.88 0.000% * 0.0104% (0.04 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 74 18.53 +/- 0.97 0.000% * 0.0106% (0.04 0.02 0.02) = 0.000% T QD LYS+ 38 - HD3 LYS+ 74 22.81 +/- 0.43 0.000% * 0.0342% (0.14 0.02 0.02) = 0.000% T QD LYS+ 102 - HD3 LYS+ 74 21.22 +/- 0.84 0.000% * 0.0200% (0.08 0.02 0.02) = 0.000% T QD LYS+ 102 - QD LYS+ 66 20.73 +/- 0.86 0.000% * 0.0160% (0.07 0.02 0.02) = 0.000% HB VAL 83 - QD LYS+ 66 24.35 +/- 0.69 0.000% * 0.0298% (0.12 0.02 0.02) = 0.000% HB2 LEU 123 - HD3 LYS+ 74 21.17 +/- 0.87 0.000% * 0.0118% (0.05 0.02 0.02) = 0.000% T HD3 LYS+ 111 - QD LYS+ 66 20.98 +/- 0.77 0.000% * 0.0084% (0.03 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 = 6.7, residual support = 308.2: * O T HG2 LYS+ 121 - HD2 LYS+ 121 2.69 +/- 0.22 98.505% * 98.8603% (1.00 6.70 308.16) = 99.999% kept QB ALA 20 - HD3 LYS+ 74 6.08 +/- 0.61 1.084% * 0.0369% (0.12 0.02 8.28) = 0.000% QG2 VAL 107 - HD2 LYS+ 121 9.21 +/- 1.41 0.115% * 0.2724% (0.92 0.02 0.02) = 0.000% HG13 ILE 119 - HD2 LYS+ 121 8.84 +/- 1.17 0.143% * 0.0911% (0.31 0.02 1.68) = 0.000% HG13 ILE 103 - HD2 LYS+ 121 12.50 +/- 1.13 0.012% * 0.1437% (0.49 0.02 0.02) = 0.000% QG2 VAL 107 - HD3 LYS+ 74 10.59 +/- 0.74 0.031% * 0.0425% (0.14 0.02 0.02) = 0.000% HG13 ILE 119 - QD LYS+ 66 9.03 +/- 0.94 0.079% * 0.0113% (0.04 0.02 0.02) = 0.000% QG2 VAL 107 - QD LYS+ 66 13.12 +/- 0.50 0.008% * 0.0339% (0.11 0.02 0.02) = 0.000% T HG2 LYS+ 121 - QD LYS+ 66 13.65 +/- 1.09 0.007% * 0.0367% (0.12 0.02 0.02) = 0.000% QB ALA 20 - HD2 LYS+ 121 20.84 +/- 0.56 0.001% * 0.2363% (0.80 0.02 0.02) = 0.000% QB ALA 20 - QD LYS+ 66 15.06 +/- 0.68 0.004% * 0.0294% (0.10 0.02 0.02) = 0.000% HG13 ILE 119 - HD3 LYS+ 74 13.63 +/- 0.79 0.007% * 0.0142% (0.05 0.02 0.02) = 0.000% HB3 LEU 31 - HD2 LYS+ 121 20.28 +/- 1.01 0.001% * 0.0821% (0.28 0.02 0.02) = 0.000% HG13 ILE 103 - HD3 LYS+ 74 16.62 +/- 0.92 0.002% * 0.0224% (0.08 0.02 0.02) = 0.000% T HG2 LYS+ 121 - HD3 LYS+ 74 20.58 +/- 0.89 0.001% * 0.0460% (0.16 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 74 17.50 +/- 0.59 0.001% * 0.0128% (0.04 0.02 0.02) = 0.000% HG13 ILE 103 - QD LYS+ 66 19.64 +/- 0.90 0.001% * 0.0179% (0.06 0.02 0.02) = 0.000% HB3 LEU 31 - QD LYS+ 66 21.30 +/- 0.68 0.000% * 0.0102% (0.03 0.02 0.02) = 0.000% Distance limit 2.93 A violated in 0 structures by 0.00 A, kept. Peak 1564 (0.80, 1.50, 29.95 ppm): 15 chemical-shift based assignments, quality = 1.0, support = 6.22, residual support = 308.2: * O T HG3 LYS+ 121 - HD2 LYS+ 121 2.89 +/- 0.21 95.375% * 99.2331% (1.00 6.22 308.16) = 99.999% kept QD2 LEU 123 - QD LYS+ 66 5.57 +/- 1.02 4.158% * 0.0193% (0.06 0.02 0.02) = 0.001% QD2 LEU 123 - HD2 LYS+ 121 9.30 +/- 0.72 0.106% * 0.1554% (0.49 0.02 2.30) = 0.000% QD1 ILE 56 - HD2 LYS+ 121 12.48 +/- 1.35 0.020% * 0.1937% (0.61 0.02 0.02) = 0.000% T QD2 LEU 73 - HD3 LYS+ 74 8.24 +/- 0.43 0.208% * 0.0170% (0.05 0.02 39.05) = 0.000% QD1 ILE 56 - HD3 LYS+ 74 9.84 +/- 0.51 0.070% * 0.0302% (0.09 0.02 0.02) = 0.000% T QD2 LEU 73 - HD2 LYS+ 121 14.96 +/- 1.16 0.006% * 0.1089% (0.34 0.02 0.02) = 0.000% QD1 ILE 56 - QD LYS+ 66 12.00 +/- 0.67 0.021% * 0.0241% (0.08 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QD LYS+ 66 13.72 +/- 1.11 0.010% * 0.0397% (0.12 0.02 0.02) = 0.000% T QD2 LEU 73 - QD LYS+ 66 12.40 +/- 0.47 0.017% * 0.0135% (0.04 0.02 0.02) = 0.000% HG LEU 31 - HD2 LYS+ 121 20.38 +/- 1.28 0.001% * 0.0711% (0.22 0.02 0.02) = 0.000% QD2 LEU 123 - HD3 LYS+ 74 17.48 +/- 0.73 0.002% * 0.0242% (0.08 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 74 15.34 +/- 0.49 0.005% * 0.0111% (0.03 0.02 0.02) = 0.000% T HG3 LYS+ 121 - HD3 LYS+ 74 19.93 +/- 1.13 0.001% * 0.0498% (0.16 0.02 0.02) = 0.000% HG LEU 31 - QD LYS+ 66 20.81 +/- 0.91 0.001% * 0.0088% (0.03 0.02 0.02) = 0.000% Distance limit 3.57 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 = 1.0, support = 6.14, residual support = 308.2: * O QE LYS+ 121 - HD2 LYS+ 121 2.34 +/- 0.15 99.618% * 99.0328% (1.00 6.14 308.16) = 99.999% kept HB3 HIS 122 - HD2 LYS+ 121 7.15 +/- 1.03 0.203% * 0.2692% (0.84 0.02 49.54) = 0.001% HB3 HIS 122 - QD LYS+ 66 7.73 +/- 1.37 0.160% * 0.0335% (0.10 0.02 0.02) = 0.000% QE LYS+ 121 - QD LYS+ 66 13.26 +/- 1.12 0.004% * 0.0401% (0.12 0.02 0.02) = 0.000% T HG2 GLN 30 - HD3 LYS+ 74 13.82 +/- 0.65 0.003% * 0.0345% (0.11 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 74 11.14 +/- 0.78 0.010% * 0.0078% (0.02 0.02 0.02) = 0.000% HB3 HIS 122 - HD3 LYS+ 74 16.85 +/- 0.79 0.001% * 0.0420% (0.13 0.02 0.02) = 0.000% T HG2 GLN 30 - HD2 LYS+ 121 23.16 +/- 1.41 0.000% * 0.2214% (0.69 0.02 0.02) = 0.000% QE LYS+ 121 - HD3 LYS+ 74 19.23 +/- 1.06 0.000% * 0.0503% (0.16 0.02 0.02) = 0.000% HB3 ASN 28 - HD2 LYS+ 121 24.64 +/- 1.05 0.000% * 0.1445% (0.45 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 74 18.46 +/- 0.40 0.000% * 0.0225% (0.07 0.02 0.02) = 0.000% T HG2 GLN 30 - QD LYS+ 66 19.74 +/- 0.87 0.000% * 0.0275% (0.09 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 LYS+ 121 28.14 +/- 1.24 0.000% * 0.0497% (0.15 0.02 0.02) = 0.000% HB3 ASN 28 - QD LYS+ 66 24.65 +/- 0.65 0.000% * 0.0180% (0.06 0.02 0.02) = 0.000% HB3 ASP- 78 - QD LYS+ 66 25.19 +/- 0.76 0.000% * 0.0062% (0.02 0.02 0.02) = 0.000% Distance limit 3.47 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 = 67.9: * O T HB2 HIS 122 - HA HIS 122 2.44 +/- 0.06 99.998% * 98.7181% (1.00 2.76 67.91) = 100.000% kept HA LYS+ 112 - HA HIS 122 15.00 +/- 0.27 0.002% * 0.6409% (0.90 0.02 0.02) = 0.000% HB THR 46 - HA HIS 122 20.61 +/- 0.38 0.000% * 0.6409% (0.90 0.02 0.02) = 0.000% Distance limit 3.27 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 = 1.0, support = 3.67, residual support = 67.9: * O T HB3 HIS 122 - HA HIS 122 2.80 +/- 0.30 98.948% * 99.0481% (1.00 3.67 67.91) = 99.995% kept QE LYS+ 121 - HA HIS 122 6.46 +/- 0.81 1.051% * 0.4511% (0.84 0.02 49.54) = 0.005% HG2 GLN 30 - HA HIS 122 21.26 +/- 1.19 0.001% * 0.1842% (0.34 0.02 0.02) = 0.000% HB3 ASN 28 - HA HIS 122 24.12 +/- 0.94 0.000% * 0.0946% (0.18 0.02 0.02) = 0.000% HB3 ASP- 78 - HA HIS 122 28.72 +/- 0.50 0.000% * 0.2220% (0.41 0.02 0.02) = 0.000% Distance limit 3.70 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 = 67.9: * O T HA HIS 122 - HB2 HIS 122 2.44 +/- 0.06 99.988% * 99.0680% (1.00 2.76 67.91) = 100.000% kept HA VAL 41 - HB2 HIS 122 11.40 +/- 0.97 0.011% * 0.5743% (0.80 0.02 0.02) = 0.000% HA PHE 45 - HB2 HIS 122 18.47 +/- 0.62 0.001% * 0.1788% (0.25 0.02 0.02) = 0.000% HA MET 92 - HB2 HIS 122 22.52 +/- 0.49 0.000% * 0.1788% (0.25 0.02 0.02) = 0.000% Distance limit 3.58 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 = 3.55, residual support = 67.9: * O T HB3 HIS 122 - HB2 HIS 122 1.75 +/- 0.00 99.990% * 99.0158% (1.00 3.55 67.91) = 100.000% kept QE LYS+ 121 - HB2 HIS 122 8.28 +/- 0.65 0.010% * 0.4664% (0.84 0.02 49.54) = 0.000% HG2 GLN 30 - HB2 HIS 122 19.88 +/- 1.28 0.000% * 0.1905% (0.34 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 HIS 122 23.40 +/- 1.12 0.000% * 0.0978% (0.18 0.02 0.02) = 0.000% HB3 ASP- 78 - HB2 HIS 122 27.43 +/- 0.60 0.000% * 0.2296% (0.41 0.02 0.02) = 0.000% Distance limit 2.68 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 = 3.67, residual support = 67.9: * O T HA HIS 122 - HB3 HIS 122 2.80 +/- 0.30 99.978% * 99.2965% (1.00 3.67 67.91) = 100.000% kept HA VAL 41 - HB3 HIS 122 11.77 +/- 1.14 0.020% * 0.4335% (0.80 0.02 0.02) = 0.000% HA PHE 45 - HB3 HIS 122 17.90 +/- 0.76 0.002% * 0.1350% (0.25 0.02 0.02) = 0.000% HA MET 92 - HB3 HIS 122 21.52 +/- 0.54 0.001% * 0.1350% (0.25 0.02 0.02) = 0.000% Distance limit 3.80 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 = 3.55, residual support = 67.9: * O T HB2 HIS 122 - HB3 HIS 122 1.75 +/- 0.00 99.999% * 98.9986% (1.00 3.55 67.91) = 100.000% kept HA LYS+ 112 - HB3 HIS 122 13.37 +/- 0.44 0.001% * 0.5007% (0.90 0.02 0.02) = 0.000% HB THR 46 - HB3 HIS 122 18.48 +/- 0.55 0.000% * 0.5007% (0.90 0.02 0.02) = 0.000% Distance limit 2.67 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 = 193.9: * O T HB2 LEU 123 - HA LEU 123 2.94 +/- 0.19 99.643% * 97.7989% (1.00 6.00 193.94) = 100.000% kept HB2 LYS+ 121 - HA LEU 123 7.82 +/- 0.28 0.308% * 0.1006% (0.31 0.02 2.30) = 0.000% T QD LYS+ 99 - HA LEU 123 12.04 +/- 1.25 0.027% * 0.1340% (0.41 0.02 0.02) = 0.000% QD LYS+ 65 - HA LEU 123 13.36 +/- 0.85 0.013% * 0.1112% (0.34 0.02 0.02) = 0.000% QD LYS+ 102 - HA LEU 123 19.45 +/- 1.18 0.001% * 0.3009% (0.92 0.02 0.02) = 0.000% T QD LYS+ 106 - HA LEU 123 17.24 +/- 0.91 0.003% * 0.1462% (0.45 0.02 0.02) = 0.000% QD LYS+ 38 - HA LEU 123 18.39 +/- 1.20 0.002% * 0.1846% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA LEU 123 20.83 +/- 0.73 0.001% * 0.2924% (0.90 0.02 0.02) = 0.000% HB2 LEU 73 - HA LEU 123 20.44 +/- 0.88 0.001% * 0.2109% (0.65 0.02 0.02) = 0.000% HG3 PRO 93 - HA LEU 123 22.18 +/- 0.58 0.001% * 0.3253% (1.00 0.02 0.02) = 0.000% HB3 MET 92 - HA LEU 123 23.85 +/- 0.52 0.000% * 0.2610% (0.80 0.02 0.02) = 0.000% HB VAL 83 - HA LEU 123 28.10 +/- 0.90 0.000% * 0.1340% (0.41 0.02 0.02) = 0.000% Distance limit 3.18 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 = 5.87, residual support = 193.9: * O T HB3 LEU 123 - HA LEU 123 2.61 +/- 0.14 99.997% * 98.8116% (1.00 5.87 193.94) = 100.000% kept QB ALA 57 - HA LEU 123 16.15 +/- 0.46 0.002% * 0.2922% (0.87 0.02 0.02) = 0.000% QD LYS+ 33 - HA LEU 123 20.83 +/- 1.80 0.000% * 0.3368% (1.00 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA LEU 123 21.25 +/- 0.50 0.000% * 0.3021% (0.90 0.02 0.02) = 0.000% HD2 LYS+ 74 - HA LEU 123 19.94 +/- 0.67 0.001% * 0.1907% (0.57 0.02 0.02) = 0.000% HG3 ARG+ 54 - HA LEU 123 26.22 +/- 0.95 0.000% * 0.0667% (0.20 0.02 0.02) = 0.000% Distance limit 3.00 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 = 193.9: * O T HG LEU 123 - HA LEU 123 3.29 +/- 0.72 94.629% * 96.0292% (0.69 5.42 193.94) = 99.991% kept HG3 PRO 68 - HA LEU 123 10.25 +/- 2.11 1.009% * 0.4764% (0.92 0.02 0.02) = 0.005% QB LYS+ 66 - HA LEU 123 6.21 +/- 0.74 4.274% * 0.0796% (0.15 0.02 0.02) = 0.004% HB3 ASP- 105 - HA LEU 123 12.38 +/- 0.74 0.056% * 0.4311% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - HA LEU 123 16.26 +/- 0.50 0.010% * 0.2715% (0.53 0.02 0.02) = 0.000% HB ILE 103 - HA LEU 123 19.70 +/- 0.89 0.003% * 0.4629% (0.90 0.02 0.02) = 0.000% QB LYS+ 33 - HA LEU 123 20.54 +/- 1.06 0.003% * 0.3748% (0.73 0.02 0.02) = 0.000% HB VAL 41 - HA LEU 123 17.58 +/- 1.04 0.007% * 0.1435% (0.28 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 123 19.76 +/- 1.07 0.003% * 0.2122% (0.41 0.02 0.02) = 0.000% T HB ILE 56 - HA LEU 123 19.35 +/- 0.53 0.004% * 0.0904% (0.18 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA LEU 123 25.85 +/- 0.69 0.001% * 0.4477% (0.87 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 123 25.15 +/- 0.61 0.001% * 0.3545% (0.69 0.02 0.02) = 0.000% HB3 GLN 90 - HA LEU 123 29.42 +/- 0.91 0.000% * 0.3339% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HA LEU 123 29.21 +/- 0.80 0.000% * 0.2922% (0.57 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 1 structures by 0.16 A, kept. Peak 1580 (0.86, 4.38, 55.67 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 6.05, residual support = 193.9: * T QD1 LEU 123 - HA LEU 123 2.50 +/- 0.69 99.585% * 98.7150% (1.00 6.05 193.94) = 99.999% kept QG1 VAL 70 - HA LEU 123 8.36 +/- 0.86 0.313% * 0.3015% (0.92 0.02 0.02) = 0.001% HB3 LEU 63 - HA LEU 123 9.74 +/- 0.78 0.073% * 0.1114% (0.34 0.02 0.02) = 0.000% HB3 LEU 104 - HA LEU 123 12.59 +/- 1.04 0.020% * 0.2728% (0.84 0.02 0.02) = 0.000% QD1 LEU 71 - HA LEU 123 15.93 +/- 1.00 0.004% * 0.3266% (1.00 0.02 0.02) = 0.000% QG1 VAL 18 - HA LEU 123 15.66 +/- 0.63 0.004% * 0.2728% (0.84 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 7 structures by 0.20 A, kept. Peak 1581 (0.82, 4.38, 55.67 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.76, residual support = 193.9: * T QD2 LEU 123 - HA LEU 123 2.88 +/- 0.19 99.878% * 99.7129% (1.00 4.76 193.94) = 100.000% kept HG3 LYS+ 121 - HA LEU 123 9.24 +/- 0.49 0.105% * 0.2041% (0.49 0.02 2.30) = 0.000% HB3 LEU 104 - HA LEU 123 12.59 +/- 1.04 0.017% * 0.0830% (0.20 0.02 0.02) = 0.000% Distance limit 2.86 A violated in 3 structures by 0.08 A, kept. Peak 1582 (4.38, 1.68, 43.16 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 6.0, residual support = 193.9: * O T HA LEU 123 - HB2 LEU 123 2.94 +/- 0.19 99.972% * 98.3857% (1.00 6.00 193.94) = 100.000% kept HA ASP- 113 - HB2 LEU 123 13.62 +/- 0.49 0.011% * 0.1725% (0.53 0.02 0.02) = 0.000% HA ILE 56 - HB2 LEU 123 16.65 +/- 0.73 0.003% * 0.3215% (0.98 0.02 0.02) = 0.000% HA LEU 40 - HB2 LEU 123 15.72 +/- 0.93 0.005% * 0.1725% (0.53 0.02 0.02) = 0.000% HA PRO 58 - HB2 LEU 123 15.19 +/- 0.78 0.005% * 0.1231% (0.38 0.02 0.02) = 0.000% T HA LYS+ 99 - HB2 LEU 123 17.76 +/- 1.09 0.002% * 0.2845% (0.87 0.02 0.02) = 0.000% HA ASN 35 - HB2 LEU 123 23.03 +/- 0.98 0.000% * 0.3165% (0.97 0.02 0.02) = 0.000% HA GLU- 15 - HB2 LEU 123 21.28 +/- 1.06 0.001% * 0.1119% (0.34 0.02 0.02) = 0.000% HA SER 13 - HB2 LEU 123 26.70 +/- 1.67 0.000% * 0.1119% (0.34 0.02 0.02) = 0.000% Distance limit 3.52 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 = 193.9: * O T HG LEU 123 - HB2 LEU 123 2.44 +/- 0.29 99.805% * 95.9604% (0.69 5.32 193.94) = 100.000% kept QB LYS+ 66 - HB2 LEU 123 7.67 +/- 0.79 0.160% * 0.0810% (0.15 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 LEU 123 12.92 +/- 2.22 0.021% * 0.4847% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - HB2 LEU 123 11.98 +/- 0.75 0.010% * 0.4386% (0.84 0.02 0.02) = 0.000% T QB LYS+ 106 - HB2 LEU 123 15.59 +/- 0.54 0.002% * 0.2763% (0.53 0.02 0.02) = 0.000% HB ILE 103 - HB2 LEU 123 19.57 +/- 0.76 0.000% * 0.4709% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 LEU 123 19.86 +/- 0.89 0.000% * 0.2159% (0.41 0.02 0.02) = 0.000% T HB VAL 41 - HB2 LEU 123 18.66 +/- 0.91 0.001% * 0.1460% (0.28 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 LEU 123 22.24 +/- 0.92 0.000% * 0.3813% (0.73 0.02 0.02) = 0.000% HB ILE 56 - HB2 LEU 123 18.34 +/- 0.72 0.001% * 0.0920% (0.18 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 LEU 123 25.06 +/- 0.99 0.000% * 0.4555% (0.87 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 LEU 123 24.01 +/- 0.69 0.000% * 0.3607% (0.69 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 LEU 123 28.82 +/- 0.98 0.000% * 0.3397% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 LEU 123 29.15 +/- 0.78 0.000% * 0.2973% (0.57 0.02 0.02) = 0.000% Distance limit 2.82 A violated in 0 structures by 0.02 A, kept. Peak 1586 (0.86, 1.68, 43.16 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 5.95, residual support = 193.9: * O T QD1 LEU 123 - HB2 LEU 123 2.69 +/- 0.29 99.882% * 98.6939% (1.00 5.95 193.94) = 100.000% kept QG1 VAL 70 - HB2 LEU 123 10.01 +/- 0.75 0.060% * 0.3064% (0.92 0.02 0.02) = 0.000% HB3 LEU 63 - HB2 LEU 123 10.53 +/- 0.89 0.043% * 0.1132% (0.34 0.02 0.02) = 0.000% HB3 LEU 104 - HB2 LEU 123 12.89 +/- 0.95 0.010% * 0.2773% (0.84 0.02 0.02) = 0.000% QG1 VAL 18 - HB2 LEU 123 16.45 +/- 0.63 0.002% * 0.2773% (0.84 0.02 0.02) = 0.000% QD1 LEU 71 - HB2 LEU 123 17.42 +/- 0.87 0.002% * 0.3319% (1.00 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.01 A, kept. Peak 1587 (0.82, 1.68, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 193.9: * O T QD2 LEU 123 - HB2 LEU 123 2.90 +/- 0.31 99.695% * 99.7125% (1.00 4.75 193.94) = 99.999% kept T HG3 LYS+ 121 - HB2 LEU 123 8.23 +/- 0.82 0.288% * 0.2044% (0.49 0.02 2.30) = 0.001% HB3 LEU 104 - HB2 LEU 123 12.89 +/- 0.95 0.017% * 0.0831% (0.20 0.02 0.02) = 0.000% Distance limit 3.00 A violated in 0 structures by 0.04 A, kept. Peak 1594 (4.38, 1.85, 26.16 ppm): 9 chemical-shift based assignments, quality = 0.687, support = 5.42, residual support = 193.9: * O T HA LEU 123 - HG LEU 123 3.29 +/- 0.72 99.875% * 98.2151% (0.69 5.42 193.94) = 100.000% kept HA ASP- 113 - HG LEU 123 13.36 +/- 1.04 0.049% * 0.1908% (0.36 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 123 15.33 +/- 0.75 0.019% * 0.3554% (0.67 0.02 0.02) = 0.000% HA PRO 58 - HG LEU 123 13.47 +/- 0.54 0.037% * 0.1361% (0.26 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 123 15.92 +/- 1.02 0.011% * 0.1908% (0.36 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 123 18.14 +/- 1.14 0.005% * 0.3145% (0.60 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 123 23.29 +/- 1.07 0.001% * 0.3499% (0.66 0.02 0.02) = 0.000% HA GLU- 15 - HG LEU 123 20.21 +/- 1.39 0.003% * 0.1237% (0.23 0.02 0.02) = 0.000% HA SER 13 - HG LEU 123 25.57 +/- 2.29 0.001% * 0.1237% (0.23 0.02 0.02) = 0.000% Distance limit 4.47 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 = 193.9: * O T HB2 LEU 123 - HG LEU 123 2.44 +/- 0.29 99.872% * 97.5251% (0.69 5.32 193.94) = 100.000% kept HB2 LYS+ 121 - HG LEU 123 7.70 +/- 0.48 0.110% * 0.1131% (0.21 0.02 2.30) = 0.000% T QD LYS+ 65 - HG LEU 123 13.05 +/- 1.19 0.009% * 0.1250% (0.23 0.02 0.02) = 0.000% QD LYS+ 99 - HG LEU 123 13.82 +/- 1.15 0.005% * 0.1507% (0.28 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HG LEU 123 18.50 +/- 1.22 0.001% * 0.3287% (0.62 0.02 0.02) = 0.000% QD LYS+ 106 - HG LEU 123 17.06 +/- 0.80 0.001% * 0.1643% (0.31 0.02 0.02) = 0.000% T QD LYS+ 102 - HG LEU 123 20.50 +/- 1.12 0.000% * 0.3384% (0.63 0.02 0.02) = 0.000% T HG3 PRO 93 - HG LEU 123 20.29 +/- 0.74 0.000% * 0.3657% (0.69 0.02 0.02) = 0.000% QD LYS+ 38 - HG LEU 123 20.54 +/- 1.17 0.000% * 0.2075% (0.39 0.02 0.02) = 0.000% HB2 LEU 73 - HG LEU 123 20.65 +/- 0.66 0.000% * 0.2371% (0.44 0.02 0.02) = 0.000% HB3 MET 92 - HG LEU 123 22.06 +/- 0.86 0.000% * 0.2935% (0.55 0.02 0.02) = 0.000% HB VAL 83 - HG LEU 123 28.00 +/- 0.61 0.000% * 0.1507% (0.28 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Peak 1596 (1.63, 1.85, 26.16 ppm): 6 chemical-shift based assignments, quality = 0.687, support = 5.2, residual support = 193.9: * O T HB3 LEU 123 - HG LEU 123 2.73 +/- 0.12 99.993% * 98.6624% (0.69 5.20 193.94) = 100.000% kept QB ALA 57 - HG LEU 123 14.59 +/- 0.48 0.005% * 0.3289% (0.60 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG LEU 123 19.06 +/- 1.10 0.001% * 0.3400% (0.62 0.02 0.02) = 0.000% HD2 LYS+ 74 - HG LEU 123 19.23 +/- 0.62 0.001% * 0.2146% (0.39 0.02 0.02) = 0.000% T QD LYS+ 33 - HG LEU 123 22.26 +/- 1.71 0.000% * 0.3791% (0.69 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG LEU 123 23.83 +/- 1.02 0.000% * 0.0750% (0.14 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.00 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 = 193.9: * O T QD1 LEU 123 - HG LEU 123 2.13 +/- 0.01 99.967% * 98.6181% (0.69 5.62 193.94) = 100.000% kept QG1 VAL 70 - HG LEU 123 9.80 +/- 0.93 0.013% * 0.3242% (0.63 0.02 0.02) = 0.000% HB3 LEU 63 - HG LEU 123 9.52 +/- 1.06 0.018% * 0.1198% (0.23 0.02 0.02) = 0.000% HB3 LEU 104 - HG LEU 123 13.68 +/- 0.85 0.002% * 0.2933% (0.57 0.02 0.02) = 0.000% QG1 VAL 18 - HG LEU 123 15.42 +/- 0.63 0.001% * 0.2933% (0.57 0.02 0.02) = 0.000% QD1 LEU 71 - HG LEU 123 16.99 +/- 1.09 0.000% * 0.3512% (0.69 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 = 193.9: * O T QD2 LEU 123 - HG LEU 123 2.12 +/- 0.01 99.984% * 99.6927% (0.69 4.44 193.94) = 100.000% kept HG3 LYS+ 121 - HG LEU 123 9.39 +/- 0.60 0.015% * 0.2185% (0.33 0.02 2.30) = 0.000% HB3 LEU 104 - HG LEU 123 13.68 +/- 0.85 0.002% * 0.0888% (0.14 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 = 193.9: * T HA LEU 123 - QD1 LEU 123 2.50 +/- 0.69 99.862% * 98.3976% (1.00 6.05 193.94) = 100.000% kept HA ASP- 113 - QD1 LEU 123 11.21 +/- 0.61 0.046% * 0.1713% (0.53 0.02 0.02) = 0.000% HA ILE 56 - QD1 LEU 123 12.24 +/- 0.52 0.020% * 0.3191% (0.98 0.02 0.02) = 0.000% HA PRO 58 - QD1 LEU 123 10.52 +/- 0.65 0.045% * 0.1222% (0.38 0.02 0.02) = 0.000% HA LEU 40 - QD1 LEU 123 12.28 +/- 0.81 0.014% * 0.1713% (0.53 0.02 0.02) = 0.000% HA LYS+ 99 - QD1 LEU 123 14.16 +/- 0.89 0.007% * 0.2824% (0.87 0.02 0.02) = 0.000% HA ASN 35 - QD1 LEU 123 18.43 +/- 0.85 0.001% * 0.3142% (0.97 0.02 0.02) = 0.000% HA GLU- 15 - QD1 LEU 123 15.85 +/- 0.89 0.003% * 0.1110% (0.34 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 123 20.42 +/- 1.36 0.001% * 0.1110% (0.34 0.02 0.02) = 0.000% Distance limit 4.50 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 = 193.9: * O T HB2 LEU 123 - QD1 LEU 123 2.69 +/- 0.29 98.446% * 97.7795% (1.00 5.95 193.94) = 99.998% kept HB2 LYS+ 121 - QD1 LEU 123 5.64 +/- 0.23 1.453% * 0.1015% (0.31 0.02 2.30) = 0.002% QD LYS+ 65 - QD1 LEU 123 10.14 +/- 0.98 0.045% * 0.1122% (0.34 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 LEU 123 10.74 +/- 0.88 0.034% * 0.1352% (0.41 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 LEU 123 13.55 +/- 0.62 0.007% * 0.1474% (0.45 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD1 LEU 123 15.24 +/- 0.69 0.003% * 0.2949% (0.90 0.02 0.02) = 0.000% QD LYS+ 102 - QD1 LEU 123 16.39 +/- 0.97 0.003% * 0.3036% (0.92 0.02 0.02) = 0.000% HG3 PRO 93 - QD1 LEU 123 16.26 +/- 0.49 0.002% * 0.3281% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD1 LEU 123 16.14 +/- 0.59 0.002% * 0.2127% (0.65 0.02 0.02) = 0.000% QD LYS+ 38 - QD1 LEU 123 16.40 +/- 0.99 0.002% * 0.1862% (0.57 0.02 0.02) = 0.000% HB3 MET 92 - QD1 LEU 123 17.78 +/- 0.50 0.001% * 0.2633% (0.80 0.02 0.02) = 0.000% HB VAL 83 - QD1 LEU 123 22.35 +/- 0.60 0.000% * 0.1352% (0.41 0.02 0.02) = 0.000% Distance limit 2.80 A violated in 1 structures by 0.05 A, kept. Peak 1602 (1.63, 0.86, 26.01 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 0.02, residual support = 193.9: * O T HB3 LEU 123 - QD1 LEU 123 2.97 +/- 0.31 99.950% * 22.0833% (1.00 0.02 193.94) = 99.959% kept QB ALA 57 - QD1 LEU 123 11.60 +/- 0.49 0.033% * 19.1557% (0.87 0.02 0.02) = 0.029% HD3 LYS+ 111 - QD1 LEU 123 15.68 +/- 0.47 0.005% * 19.8050% (0.90 0.02 0.02) = 0.005% HD2 LYS+ 74 - QD1 LEU 123 15.05 +/- 0.70 0.007% * 12.5025% (0.57 0.02 0.02) = 0.004% QD LYS+ 33 - QD1 LEU 123 17.61 +/- 1.54 0.003% * 22.0833% (1.00 0.02 0.02) = 0.003% HG3 ARG+ 54 - QD1 LEU 123 19.41 +/- 0.97 0.002% * 4.3703% (0.20 0.02 0.02) = 0.000% Distance limit 2.74 A violated in 15 structures by 0.30 A, eliminated. Peak unassigned. Peak 1603 (1.85, 0.86, 26.01 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 5.62, residual support = 193.9: * O T HG LEU 123 - QD1 LEU 123 2.13 +/- 0.01 97.435% * 96.1644% (0.69 5.62 193.94) = 99.998% kept QB LYS+ 66 - QD1 LEU 123 4.47 +/- 1.07 2.524% * 0.0769% (0.15 0.02 0.02) = 0.002% HG3 PRO 68 - QD1 LEU 123 9.40 +/- 1.26 0.021% * 0.4602% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - QD1 LEU 123 9.54 +/- 0.48 0.013% * 0.4164% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 LEU 123 12.55 +/- 0.31 0.002% * 0.2623% (0.53 0.02 0.02) = 0.000% HB ILE 103 - QD1 LEU 123 16.06 +/- 0.59 0.001% * 0.4471% (0.90 0.02 0.02) = 0.000% HB VAL 41 - QD1 LEU 123 14.45 +/- 0.68 0.001% * 0.1386% (0.28 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 LEU 123 17.33 +/- 0.98 0.000% * 0.3620% (0.73 0.02 0.02) = 0.000% HB ILE 56 - QD1 LEU 123 13.79 +/- 0.47 0.001% * 0.0873% (0.18 0.02 0.02) = 0.000% HG12 ILE 103 - QD1 LEU 123 16.02 +/- 0.67 0.001% * 0.2050% (0.41 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD1 LEU 123 19.13 +/- 0.70 0.000% * 0.4325% (0.87 0.02 0.02) = 0.000% HB3 PRO 52 - QD1 LEU 123 18.62 +/- 0.60 0.000% * 0.3425% (0.69 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 LEU 123 22.85 +/- 0.61 0.000% * 0.3225% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 LEU 123 23.04 +/- 0.47 0.000% * 0.2823% (0.57 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 = 193.9: * O T QD2 LEU 123 - QD1 LEU 123 2.11 +/- 0.04 99.933% * 99.7223% (1.00 4.92 193.94) = 100.000% kept HG3 LYS+ 121 - QD1 LEU 123 7.32 +/- 0.32 0.060% * 0.1974% (0.49 0.02 2.30) = 0.000% T HB3 LEU 104 - QD1 LEU 123 10.60 +/- 0.78 0.007% * 0.0803% (0.20 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 = 193.9: * T HA LEU 123 - QD2 LEU 123 2.88 +/- 0.19 99.932% * 97.9718% (1.00 4.76 193.94) = 100.000% kept HA PRO 58 - QD2 LEU 123 11.59 +/- 0.62 0.026% * 0.1546% (0.38 0.02 0.02) = 0.000% HA ILE 56 - QD2 LEU 123 13.63 +/- 0.62 0.010% * 0.4039% (0.98 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 123 12.30 +/- 0.30 0.018% * 0.2168% (0.53 0.02 0.02) = 0.000% HA LEU 40 - QD2 LEU 123 14.34 +/- 0.83 0.007% * 0.2168% (0.53 0.02 0.02) = 0.000% HA LYS+ 99 - QD2 LEU 123 16.29 +/- 0.91 0.003% * 0.3574% (0.87 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 123 17.09 +/- 0.77 0.003% * 0.1405% (0.34 0.02 0.02) = 0.000% HA ASN 35 - QD2 LEU 123 20.40 +/- 0.87 0.001% * 0.3976% (0.97 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 123 21.32 +/- 1.45 0.001% * 0.1405% (0.34 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 0 structures by 0.05 A, kept. Peak 1607 (1.68, 0.82, 23.66 ppm): 12 chemical-shift based assignments, quality = 1.0, support = 4.75, residual support = 193.9: * O T HB2 LEU 123 - QD2 LEU 123 2.90 +/- 0.31 99.647% * 97.2352% (1.00 4.75 193.94) = 99.999% kept T HB2 LYS+ 121 - QD2 LEU 123 8.02 +/- 0.21 0.257% * 0.1264% (0.31 0.02 2.30) = 0.000% QD LYS+ 65 - QD2 LEU 123 10.63 +/- 0.94 0.058% * 0.1397% (0.34 0.02 0.02) = 0.000% QD LYS+ 99 - QD2 LEU 123 12.45 +/- 0.96 0.020% * 0.1683% (0.41 0.02 0.02) = 0.000% HD2 LYS+ 111 - QD2 LEU 123 16.76 +/- 0.66 0.003% * 0.3672% (0.90 0.02 0.02) = 0.000% QD LYS+ 106 - QD2 LEU 123 15.68 +/- 0.66 0.005% * 0.1836% (0.45 0.02 0.02) = 0.000% HG3 PRO 93 - QD2 LEU 123 18.00 +/- 0.60 0.002% * 0.4086% (1.00 0.02 0.02) = 0.000% QD LYS+ 102 - QD2 LEU 123 18.36 +/- 0.96 0.002% * 0.3780% (0.92 0.02 0.02) = 0.000% QD LYS+ 38 - QD2 LEU 123 17.79 +/- 0.98 0.002% * 0.2318% (0.57 0.02 0.02) = 0.000% HB2 LEU 73 - QD2 LEU 123 18.25 +/- 0.50 0.002% * 0.2649% (0.65 0.02 0.02) = 0.000% HB3 MET 92 - QD2 LEU 123 19.70 +/- 0.64 0.001% * 0.3279% (0.80 0.02 0.02) = 0.000% HB VAL 83 - QD2 LEU 123 24.67 +/- 0.53 0.000% * 0.1683% (0.41 0.02 0.02) = 0.000% Distance limit 4.61 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 = 4.51, residual support = 193.9: * O T HB3 LEU 123 - QD2 LEU 123 2.23 +/- 0.34 99.994% * 98.4610% (1.00 4.51 193.94) = 100.000% kept QB ALA 57 - QD2 LEU 123 12.67 +/- 0.51 0.004% * 0.3784% (0.87 0.02 0.02) = 0.000% HD3 LYS+ 111 - QD2 LEU 123 17.28 +/- 0.50 0.001% * 0.3912% (0.90 0.02 0.02) = 0.000% QD LYS+ 33 - QD2 LEU 123 19.11 +/- 1.47 0.000% * 0.4362% (1.00 0.02 0.02) = 0.000% HD2 LYS+ 74 - QD2 LEU 123 16.94 +/- 0.61 0.001% * 0.2470% (0.57 0.02 0.02) = 0.000% HG3 ARG+ 54 - QD2 LEU 123 20.41 +/- 0.97 0.000% * 0.0863% (0.20 0.02 0.02) = 0.000% Distance limit 3.28 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 = 193.9: * O T HG LEU 123 - QD2 LEU 123 2.12 +/- 0.01 99.180% * 95.1988% (0.69 4.44 193.94) = 99.999% kept QB LYS+ 66 - QD2 LEU 123 5.20 +/- 0.80 0.799% * 0.0963% (0.15 0.02 0.02) = 0.001% HG3 PRO 68 - QD2 LEU 123 9.95 +/- 1.44 0.015% * 0.5761% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - QD2 LEU 123 11.98 +/- 0.48 0.003% * 0.5213% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - QD2 LEU 123 14.67 +/- 0.31 0.001% * 0.3283% (0.53 0.02 0.02) = 0.000% HB ILE 103 - QD2 LEU 123 18.43 +/- 0.57 0.000% * 0.5597% (0.90 0.02 0.02) = 0.000% QB LYS+ 33 - QD2 LEU 123 18.92 +/- 0.90 0.000% * 0.4532% (0.73 0.02 0.02) = 0.000% T HB ILE 56 - QD2 LEU 123 15.38 +/- 0.56 0.001% * 0.1093% (0.18 0.02 0.02) = 0.000% HB VAL 41 - QD2 LEU 123 16.69 +/- 0.65 0.000% * 0.1735% (0.28 0.02 0.02) = 0.000% HG2 ARG+ 54 - QD2 LEU 123 20.20 +/- 0.69 0.000% * 0.5413% (0.87 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 123 18.44 +/- 0.69 0.000% * 0.2566% (0.41 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 123 20.19 +/- 0.67 0.000% * 0.4287% (0.69 0.02 0.02) = 0.000% HB3 GLN 90 - QD2 LEU 123 25.07 +/- 0.60 0.000% * 0.4037% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - QD2 LEU 123 25.05 +/- 0.53 0.000% * 0.3533% (0.57 0.02 0.02) = 0.000% Distance limit 3.19 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 = 193.9: * O T QD1 LEU 123 - QD2 LEU 123 2.11 +/- 0.04 99.951% * 98.4249% (1.00 4.92 193.94) = 100.000% kept QG1 VAL 70 - QD2 LEU 123 8.75 +/- 0.63 0.021% * 0.3695% (0.92 0.02 0.02) = 0.000% HB3 LEU 63 - QD2 LEU 123 8.87 +/- 0.89 0.024% * 0.1365% (0.34 0.02 0.02) = 0.000% HB3 LEU 104 - QD2 LEU 123 12.85 +/- 0.77 0.002% * 0.3344% (0.84 0.02 0.02) = 0.000% QG1 VAL 18 - QD2 LEU 123 13.44 +/- 0.59 0.002% * 0.3344% (0.84 0.02 0.02) = 0.000% QD1 LEU 71 - QD2 LEU 123 14.77 +/- 0.82 0.001% * 0.4003% (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 = 9.46: * O T QB ALA 124 - HA ALA 124 2.13 +/- 0.01 99.729% * 84.4132% (1.00 1.00 9.46) = 100.000% kept HG2 LYS+ 38 - HA ALA 34 6.49 +/- 0.21 0.128% * 0.0435% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 34 7.07 +/- 0.58 0.087% * 0.0603% (0.04 0.02 0.02) = 0.000% T HB2 LEU 31 - HA ALA 34 7.99 +/- 0.13 0.036% * 0.1265% (0.07 0.02 5.16) = 0.000% HB2 LEU 63 - HA ALA 124 14.69 +/- 0.61 0.001% * 1.5141% (0.90 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 34 10.80 +/- 0.56 0.006% * 0.1916% (0.11 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA ALA 124 16.25 +/- 1.77 0.001% * 0.5211% (0.31 0.02 0.02) = 0.000% HG LEU 98 - HA ALA 124 20.28 +/- 1.71 0.000% * 1.6548% (0.98 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 124 20.20 +/- 0.72 0.000% * 1.6293% (0.97 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 34 10.70 +/- 0.47 0.006% * 0.0342% (0.02 0.02 0.02) = 0.000% HB3 ASP- 44 - HA ALA 34 15.47 +/- 0.54 0.001% * 0.1887% (0.11 0.02 0.02) = 0.000% HB2 LEU 63 - HA ALA 34 15.34 +/- 0.45 0.001% * 0.1753% (0.10 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 124 18.95 +/- 1.17 0.000% * 0.5759% (0.34 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 124 23.69 +/- 0.60 0.000% * 1.5141% (0.90 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 34 16.89 +/- 0.43 0.000% * 0.1804% (0.11 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 34 13.66 +/- 1.40 0.002% * 0.0387% (0.02 0.02 0.02) = 0.000% T QB ALA 124 - HA ALA 34 17.71 +/- 1.42 0.000% * 0.1955% (0.12 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 124 23.16 +/- 1.03 0.000% * 0.9558% (0.57 0.02 0.02) = 0.000% T QB ALA 84 - HA ALA 124 25.41 +/- 0.83 0.000% * 1.5585% (0.92 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 124 20.87 +/- 0.57 0.000% * 0.4210% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA ALA 124 21.02 +/- 1.55 0.000% * 0.3759% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ALA 124 21.11 +/- 2.06 0.000% * 0.3341% (0.20 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 34 18.19 +/- 0.66 0.000% * 0.1565% (0.09 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ALA 34 16.51 +/- 0.72 0.000% * 0.0667% (0.04 0.02 0.02) = 0.000% T HB2 LEU 31 - HA ALA 124 26.51 +/- 1.37 0.000% * 1.0921% (0.65 0.02 0.02) = 0.000% HB3 PRO 93 - HA ALA 34 21.83 +/- 0.46 0.000% * 0.1753% (0.10 0.02 0.02) = 0.000% HB3 LEU 73 - HA ALA 124 24.13 +/- 0.96 0.000% * 0.2957% (0.18 0.02 0.02) = 0.000% HB3 LEU 80 - HA ALA 124 31.45 +/- 1.12 0.000% * 1.3519% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ALA 34 26.50 +/- 0.54 0.000% * 0.1107% (0.07 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ALA 34 27.95 +/- 0.34 0.000% * 0.0487% (0.03 0.02 0.02) = 0.000% Distance limit 3.38 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 = 9.46: * O T HA ALA 124 - QB ALA 124 2.13 +/- 0.01 99.998% * 92.6901% (1.00 1.00 9.46) = 100.000% kept HA LEU 115 - QB ALA 124 13.87 +/- 0.62 0.001% * 0.9023% (0.49 0.02 0.02) = 0.000% T HA ALA 34 - QB ALA 124 17.71 +/- 1.42 0.000% * 0.6323% (0.34 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 124 20.98 +/- 1.53 0.000% * 1.1992% (0.65 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 124 23.30 +/- 0.62 0.000% * 1.8171% (0.98 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 124 19.47 +/- 1.49 0.000% * 0.3669% (0.20 0.02 0.02) = 0.000% T HA ASN 28 - QB ALA 124 24.06 +/- 1.18 0.000% * 0.9753% (0.53 0.02 0.02) = 0.000% HA LYS+ 81 - QB ALA 124 28.46 +/- 0.81 0.000% * 1.4167% (0.76 0.02 0.02) = 0.000% Distance limit 4.17 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 = 5.67, residual support = 193.9: * O T HB3 LEU 123 - HB2 LEU 123 1.75 +/- 0.00 100.000% * 98.7699% (1.00 5.67 193.94) = 100.000% kept QB ALA 57 - HB2 LEU 123 15.90 +/- 0.62 0.000% * 0.3024% (0.87 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB2 LEU 123 19.29 +/- 0.75 0.000% * 0.3127% (0.90 0.02 0.02) = 0.000% T QD LYS+ 33 - HB2 LEU 123 22.63 +/- 1.79 0.000% * 0.3486% (1.00 0.02 0.02) = 0.000% T HD2 LYS+ 74 - HB2 LEU 123 20.40 +/- 0.71 0.000% * 0.1974% (0.57 0.02 0.02) = 0.000% HG3 ARG+ 54 - HB2 LEU 123 25.34 +/- 1.09 0.000% * 0.0690% (0.20 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 = 5.67, residual support = 193.9: O T HB2 LEU 123 - HB3 LEU 123 1.75 +/- 0.00 99.985% * 97.6605% (0.99 5.67 193.94) = 100.000% kept HB2 LYS+ 121 - HB3 LEU 123 8.03 +/- 0.73 0.014% * 0.1305% (0.38 0.02 2.30) = 0.000% QD LYS+ 99 - HB3 LEU 123 13.75 +/- 1.27 0.001% * 0.1186% (0.34 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LEU 123 14.51 +/- 1.03 0.000% * 0.1430% (0.41 0.02 0.02) = 0.000% T QD LYS+ 102 - HB3 LEU 123 20.50 +/- 1.41 0.000% * 0.3356% (0.97 0.02 0.02) = 0.000% QD LYS+ 106 - HB3 LEU 123 17.68 +/- 1.33 0.000% * 0.1305% (0.38 0.02 0.02) = 0.000% T HD2 LYS+ 111 - HB3 LEU 123 19.89 +/- 0.82 0.000% * 0.2905% (0.84 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LEU 123 20.34 +/- 1.19 0.000% * 0.2250% (0.65 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LEU 123 22.24 +/- 1.04 0.000% * 0.3470% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - HB3 LEU 123 22.08 +/- 1.14 0.000% * 0.1969% (0.57 0.02 0.02) = 0.000% HB3 MET 92 - HB3 LEU 123 23.80 +/- 1.05 0.000% * 0.2525% (0.73 0.02 0.02) = 0.000% T HB VAL 83 - HB3 LEU 123 29.38 +/- 1.14 0.000% * 0.1693% (0.49 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 = 5.82, residual support = 193.9: * O T QD1 LEU 123 - HB3 LEU 123 2.97 +/- 0.31 99.875% * 98.6669% (1.00 5.82 193.94) = 100.000% kept QG1 VAL 70 - HB3 LEU 123 10.29 +/- 0.93 0.065% * 0.3128% (0.92 0.02 0.02) = 0.000% HB3 LEU 63 - HB3 LEU 123 11.12 +/- 1.04 0.044% * 0.1156% (0.34 0.02 0.02) = 0.000% HB3 LEU 104 - HB3 LEU 123 13.82 +/- 1.19 0.011% * 0.2830% (0.84 0.02 0.02) = 0.000% QG1 VAL 18 - HB3 LEU 123 16.87 +/- 0.80 0.003% * 0.2830% (0.84 0.02 0.02) = 0.000% QD1 LEU 71 - HB3 LEU 123 17.78 +/- 1.05 0.002% * 0.3388% (1.00 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.06 A, kept. Peak 1637 (0.82, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 1.0, support = 4.51, residual support = 193.9: * O T QD2 LEU 123 - HB3 LEU 123 2.23 +/- 0.34 99.948% * 99.6976% (1.00 4.51 193.94) = 100.000% kept HG3 LYS+ 121 - HB3 LEU 123 9.36 +/- 0.74 0.047% * 0.2150% (0.49 0.02 2.30) = 0.000% HB3 LEU 104 - HB3 LEU 123 13.82 +/- 1.19 0.005% * 0.0874% (0.20 0.02 0.02) = 0.000% Distance limit 3.03 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 = 5.2, residual support = 193.9: * O T HG LEU 123 - HB3 LEU 123 2.73 +/- 0.12 99.688% * 95.8739% (0.69 5.20 193.94) = 100.000% kept QB LYS+ 66 - HB3 LEU 123 7.63 +/- 0.82 0.276% * 0.0828% (0.15 0.02 0.02) = 0.000% T HG3 PRO 68 - HB3 LEU 123 12.62 +/- 2.06 0.020% * 0.4951% (0.92 0.02 0.02) = 0.000% HB3 ASP- 105 - HB3 LEU 123 13.08 +/- 1.05 0.010% * 0.4480% (0.84 0.02 0.02) = 0.000% QB LYS+ 106 - HB3 LEU 123 16.63 +/- 0.84 0.002% * 0.2822% (0.53 0.02 0.02) = 0.000% HB ILE 103 - HB3 LEU 123 20.63 +/- 1.11 0.001% * 0.4810% (0.90 0.02 0.02) = 0.000% T QB LYS+ 33 - HB3 LEU 123 22.58 +/- 1.07 0.000% * 0.3894% (0.73 0.02 0.02) = 0.000% HB VAL 41 - HB3 LEU 123 19.40 +/- 1.24 0.001% * 0.1491% (0.28 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 LEU 123 20.88 +/- 1.24 0.001% * 0.2205% (0.41 0.02 0.02) = 0.000% HB ILE 56 - HB3 LEU 123 19.17 +/- 1.00 0.001% * 0.0939% (0.18 0.02 0.02) = 0.000% T HG2 ARG+ 54 - HB3 LEU 123 25.63 +/- 1.06 0.000% * 0.4652% (0.87 0.02 0.02) = 0.000% HB3 PRO 52 - HB3 LEU 123 24.88 +/- 1.10 0.000% * 0.3684% (0.69 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 LEU 123 29.89 +/- 1.24 0.000% * 0.3469% (0.65 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 LEU 123 30.01 +/- 1.15 0.000% * 0.3036% (0.57 0.02 0.02) = 0.000% Distance limit 3.02 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 = 5.87, residual support = 193.9: * O T HA LEU 123 - HB3 LEU 123 2.61 +/- 0.14 99.988% * 98.3498% (1.00 5.87 193.94) = 100.000% kept HA ASP- 113 - HB3 LEU 123 14.57 +/- 0.65 0.004% * 0.1764% (0.53 0.02 0.02) = 0.000% HA ILE 56 - HB3 LEU 123 17.36 +/- 0.97 0.001% * 0.3286% (0.98 0.02 0.02) = 0.000% HA LEU 40 - HB3 LEU 123 16.33 +/- 1.23 0.002% * 0.1764% (0.53 0.02 0.02) = 0.000% HA PRO 58 - HB3 LEU 123 15.57 +/- 0.90 0.003% * 0.1258% (0.38 0.02 0.02) = 0.000% HA LYS+ 99 - HB3 LEU 123 18.46 +/- 1.30 0.001% * 0.2908% (0.87 0.02 0.02) = 0.000% HA ASN 35 - HB3 LEU 123 23.57 +/- 1.26 0.000% * 0.3235% (0.97 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LEU 123 21.39 +/- 1.09 0.000% * 0.1144% (0.34 0.02 0.02) = 0.000% HA SER 13 - HB3 LEU 123 26.62 +/- 1.74 0.000% * 0.1144% (0.34 0.02 0.02) = 0.000% Distance limit 3.49 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 = 5.23, residual support = 308.1: * O HD2 LYS+ 121 - HD3 LYS+ 121 1.75 +/- 0.00 96.057% * 98.2206% (1.00 5.23 308.16) = 99.995% kept O HB3 LYS+ 121 - HD3 LYS+ 121 3.53 +/- 0.56 3.933% * 0.1160% (0.31 0.02 308.16) = 0.005% HG LEU 104 - HD3 LYS+ 121 9.18 +/- 1.17 0.006% * 0.1160% (0.31 0.02 0.02) = 0.000% HB3 LEU 40 - HD3 LYS+ 121 10.77 +/- 1.37 0.003% * 0.0658% (0.18 0.02 0.02) = 0.000% QD LYS+ 66 - HD3 LYS+ 121 13.81 +/- 1.47 0.001% * 0.3010% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 111 - HD3 LYS+ 121 13.47 +/- 1.74 0.001% * 0.0837% (0.22 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD3 LYS+ 121 18.29 +/- 1.30 0.000% * 0.3725% (0.99 0.02 0.02) = 0.000% HB2 LYS+ 74 - HD3 LYS+ 121 20.06 +/- 0.72 0.000% * 0.2873% (0.76 0.02 0.02) = 0.000% QG2 THR 26 - HD3 LYS+ 121 20.95 +/- 0.92 0.000% * 0.3627% (0.97 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD3 LYS+ 121 19.87 +/- 1.19 0.000% * 0.0744% (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 = 308.2: * O HG2 LYS+ 121 - HD3 LYS+ 121 2.92 +/- 0.15 99.708% * 99.1172% (1.00 6.28 308.16) = 99.999% kept QG2 VAL 107 - HD3 LYS+ 121 9.30 +/- 1.22 0.145% * 0.2913% (0.92 0.02 0.02) = 0.000% HG13 ILE 119 - HD3 LYS+ 121 9.19 +/- 0.64 0.120% * 0.0974% (0.31 0.02 1.68) = 0.000% HG13 ILE 103 - HD3 LYS+ 121 11.99 +/- 1.15 0.026% * 0.1536% (0.49 0.02 0.02) = 0.000% QB ALA 20 - HD3 LYS+ 121 20.76 +/- 0.61 0.001% * 0.2527% (0.80 0.02 0.02) = 0.000% HB3 LEU 31 - HD3 LYS+ 121 19.79 +/- 1.00 0.001% * 0.0878% (0.28 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.00 A, kept. Peak 1660 (0.80, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.98, residual support = 308.2: * O T HG3 LYS+ 121 - HD3 LYS+ 121 2.49 +/- 0.25 99.946% * 99.4488% (1.00 5.98 308.16) = 100.000% kept QD2 LEU 123 - HD3 LYS+ 121 9.74 +/- 0.66 0.042% * 0.1619% (0.49 0.02 2.30) = 0.000% T QD1 ILE 56 - HD3 LYS+ 121 12.75 +/- 1.08 0.008% * 0.2018% (0.61 0.02 0.02) = 0.000% T QD2 LEU 73 - HD3 LYS+ 121 14.76 +/- 1.07 0.003% * 0.1135% (0.34 0.02 0.02) = 0.000% HG LEU 31 - HD3 LYS+ 121 19.93 +/- 1.20 0.000% * 0.0741% (0.22 0.02 0.02) = 0.000% Distance limit 4.21 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 = 7.14, residual support = 308.2: * O HB2 LYS+ 121 - HD3 LYS+ 121 2.88 +/- 0.38 99.794% * 98.5534% (1.00 7.14 308.16) = 100.000% kept HB2 LEU 123 - HD3 LYS+ 121 8.71 +/- 0.95 0.171% * 0.0851% (0.31 0.02 2.30) = 0.000% QD LYS+ 102 - HD3 LYS+ 121 12.98 +/- 0.99 0.017% * 0.1451% (0.53 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 LYS+ 121 16.84 +/- 1.79 0.003% * 0.2474% (0.90 0.02 0.02) = 0.000% QD LYS+ 65 - HD3 LYS+ 121 17.89 +/- 1.06 0.002% * 0.2753% (1.00 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HD3 LYS+ 121 15.88 +/- 2.04 0.006% * 0.0767% (0.28 0.02 0.02) = 0.000% QB ALA 57 - HD3 LYS+ 121 16.55 +/- 0.70 0.003% * 0.0851% (0.31 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD3 LYS+ 121 18.86 +/- 1.04 0.002% * 0.1673% (0.61 0.02 0.02) = 0.000% HG3 PRO 93 - HD3 LYS+ 121 19.50 +/- 1.16 0.001% * 0.0941% (0.34 0.02 0.02) = 0.000% HB VAL 83 - HD3 LYS+ 121 23.32 +/- 0.98 0.000% * 0.2704% (0.98 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 1662 (2.75, 1.41, 29.95 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 5.8, residual support = 308.2: * O QE LYS+ 121 - HD3 LYS+ 121 2.39 +/- 0.17 99.588% * 99.2722% (1.00 5.80 308.16) = 99.999% kept HB3 HIS 122 - HD3 LYS+ 121 7.26 +/- 1.26 0.412% * 0.2861% (0.84 0.02 49.54) = 0.001% HG2 GLN 30 - HD3 LYS+ 121 22.83 +/- 1.36 0.000% * 0.2353% (0.69 0.02 0.02) = 0.000% HB3 ASN 28 - HD3 LYS+ 121 24.17 +/- 1.12 0.000% * 0.1536% (0.45 0.02 0.02) = 0.000% HB3 ASP- 78 - HD3 LYS+ 121 28.03 +/- 1.01 0.000% * 0.0528% (0.15 0.02 0.02) = 0.000% Distance limit 3.86 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 = 6.66, residual support = 308.0: * T HA LYS+ 121 - HD3 LYS+ 121 3.84 +/- 0.55 84.326% * 98.2386% (1.00 6.66 308.16) = 99.954% kept QB SER 117 - HD3 LYS+ 121 6.74 +/- 1.69 14.454% * 0.2465% (0.84 0.02 0.02) = 0.043% HA ALA 120 - HD3 LYS+ 121 7.96 +/- 0.51 1.106% * 0.2255% (0.76 0.02 2.42) = 0.003% HB THR 94 - HD3 LYS+ 121 16.20 +/- 1.12 0.023% * 0.2925% (0.99 0.02 0.02) = 0.000% HA PHE 60 - HD3 LYS+ 121 12.87 +/- 0.73 0.073% * 0.0820% (0.28 0.02 0.02) = 0.000% T HA LYS+ 65 - HD3 LYS+ 121 17.69 +/- 1.39 0.010% * 0.1007% (0.34 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 LYS+ 121 20.40 +/- 1.96 0.004% * 0.1213% (0.41 0.02 0.02) = 0.000% QB SER 85 - HD3 LYS+ 121 22.64 +/- 1.06 0.003% * 0.1213% (0.41 0.02 0.02) = 0.000% QB SER 48 - HD3 LYS+ 121 26.09 +/- 0.81 0.001% * 0.2791% (0.95 0.02 0.02) = 0.000% HA2 GLY 51 - HD3 LYS+ 121 26.86 +/- 1.17 0.001% * 0.2925% (0.99 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 = 7.78, residual support = 308.2: * O T HG2 LYS+ 121 - HB3 LYS+ 121 2.68 +/- 0.24 99.501% * 99.2858% (0.84 7.78 308.16) = 99.999% kept HG13 ILE 119 - HB3 LYS+ 121 6.85 +/- 0.47 0.379% * 0.0788% (0.26 0.02 1.68) = 0.000% QG2 VAL 107 - HB3 LYS+ 121 8.43 +/- 0.45 0.107% * 0.2357% (0.77 0.02 0.02) = 0.000% HG13 ILE 103 - HB3 LYS+ 121 12.57 +/- 0.71 0.012% * 0.1243% (0.41 0.02 0.02) = 0.000% QB ALA 20 - HB3 LYS+ 121 19.56 +/- 0.37 0.001% * 0.2045% (0.67 0.02 0.02) = 0.000% HB3 LEU 31 - HB3 LYS+ 121 19.88 +/- 0.84 0.001% * 0.0710% (0.23 0.02 0.02) = 0.000% Distance limit 3.12 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 = 7.1, residual support = 308.2: * O T HG3 LYS+ 121 - HB3 LYS+ 121 2.46 +/- 0.21 99.890% * 99.5357% (0.84 7.10 308.16) = 100.000% kept QD2 LEU 123 - HB3 LYS+ 121 8.08 +/- 0.26 0.093% * 0.1364% (0.41 0.02 2.30) = 0.000% QD1 ILE 56 - HB3 LYS+ 121 11.29 +/- 0.47 0.013% * 0.1700% (0.51 0.02 0.02) = 0.000% T QD2 LEU 73 - HB3 LYS+ 121 13.96 +/- 1.11 0.003% * 0.0956% (0.28 0.02 0.02) = 0.000% HG LEU 31 - HB3 LYS+ 121 19.80 +/- 1.15 0.000% * 0.0624% (0.19 0.02 0.02) = 0.000% Distance limit 4.09 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 = 8.91, residual support = 308.2: * O T HB2 LYS+ 121 - HB3 LYS+ 121 1.75 +/- 0.00 99.969% * 98.8371% (0.84 8.91 308.16) = 100.000% kept HB2 LEU 123 - HB3 LYS+ 121 6.93 +/- 0.60 0.029% * 0.0684% (0.26 0.02 2.30) = 0.000% T QD LYS+ 102 - HB3 LYS+ 121 14.27 +/- 1.33 0.000% * 0.1167% (0.44 0.02 0.02) = 0.000% T QD LYS+ 65 - HB3 LYS+ 121 16.02 +/- 0.53 0.000% * 0.2213% (0.83 0.02 0.02) = 0.000% T QD LYS+ 38 - HB3 LYS+ 121 17.38 +/- 0.78 0.000% * 0.1989% (0.75 0.02 0.02) = 0.000% QB ALA 57 - HB3 LYS+ 121 14.90 +/- 0.34 0.000% * 0.0684% (0.26 0.02 0.02) = 0.000% HD2 LYS+ 74 - HB3 LYS+ 121 17.34 +/- 0.57 0.000% * 0.1345% (0.51 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HB3 LYS+ 121 15.36 +/- 0.84 0.000% * 0.0617% (0.23 0.02 0.02) = 0.000% HG3 PRO 93 - HB3 LYS+ 121 18.11 +/- 0.49 0.000% * 0.0756% (0.28 0.02 0.02) = 0.000% HB VAL 83 - HB3 LYS+ 121 22.99 +/- 0.64 0.000% * 0.2174% (0.82 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 = 0.816, support = 6.81, residual support = 272.0: * QE LYS+ 121 - HB3 LYS+ 121 4.16 +/- 0.28 79.435% * 61.2574% (0.84 7.05 308.16) = 86.004% kept HB3 HIS 122 - HB3 LYS+ 121 5.36 +/- 0.49 20.558% * 38.5187% (0.70 5.31 49.54) = 13.996% kept T HG2 GLN 30 - HB3 LYS+ 121 22.18 +/- 1.04 0.004% * 0.1193% (0.57 0.02 0.02) = 0.000% HB3 ASN 28 - HB3 LYS+ 121 24.19 +/- 0.75 0.002% * 0.0779% (0.37 0.02 0.02) = 0.000% HB3 ASP- 78 - HB3 LYS+ 121 26.97 +/- 0.44 0.001% * 0.0268% (0.13 0.02 0.02) = 0.000% Distance limit 4.51 A violated in 0 structures by 0.00 A, kept. Peak 1671 (3.94, 1.52, 32.89 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 8.29, residual support = 308.1: * O T HA LYS+ 121 - HB3 LYS+ 121 2.83 +/- 0.06 97.396% * 98.5804% (0.84 8.29 308.16) = 99.995% kept QB SER 117 - HB3 LYS+ 121 6.13 +/- 0.78 1.259% * 0.1987% (0.70 0.02 0.02) = 0.003% HA ALA 120 - HB3 LYS+ 121 5.85 +/- 0.36 1.304% * 0.1818% (0.64 0.02 2.42) = 0.002% HA PHE 60 - HB3 LYS+ 121 10.86 +/- 0.41 0.031% * 0.0661% (0.23 0.02 0.02) = 0.000% HB THR 94 - HB3 LYS+ 121 15.50 +/- 0.41 0.004% * 0.2357% (0.83 0.02 0.02) = 0.000% T HA LYS+ 65 - HB3 LYS+ 121 15.70 +/- 0.66 0.003% * 0.0811% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LYS+ 121 18.77 +/- 1.15 0.001% * 0.0978% (0.34 0.02 0.02) = 0.000% QB SER 48 - HB3 LYS+ 121 24.96 +/- 0.33 0.000% * 0.2250% (0.79 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LYS+ 121 25.28 +/- 0.44 0.000% * 0.2357% (0.83 0.02 0.02) = 0.000% QB SER 85 - HB3 LYS+ 121 22.63 +/- 0.50 0.000% * 0.0978% (0.34 0.02 0.02) = 0.000% Distance limit 3.62 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 = 0.814, support = 8.78, residual support = 308.2: * O T HB3 LYS+ 121 - HB2 LYS+ 121 1.75 +/- 0.00 83.947% * 59.3711% (0.84 8.91 308.16) = 88.614% kept O T HD2 LYS+ 121 - HB2 LYS+ 121 2.60 +/- 0.61 16.047% * 39.9087% (0.65 7.74 308.16) = 11.386% kept HG LEU 104 - HB2 LYS+ 121 9.84 +/- 0.89 0.003% * 0.1332% (0.84 0.02 0.02) = 0.000% T QD LYS+ 66 - HB2 LYS+ 121 11.81 +/- 1.10 0.001% * 0.1539% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 111 - HB2 LYS+ 121 12.65 +/- 0.75 0.001% * 0.1158% (0.73 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HB2 LYS+ 121 16.02 +/- 0.94 0.000% * 0.0903% (0.57 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HB2 LYS+ 121 18.20 +/- 0.88 0.000% * 0.1095% (0.69 0.02 0.02) = 0.000% QG2 THR 26 - HB2 LYS+ 121 20.23 +/- 0.75 0.000% * 0.0776% (0.49 0.02 0.02) = 0.000% T HB2 LYS+ 74 - HB2 LYS+ 121 18.47 +/- 0.51 0.000% * 0.0398% (0.25 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 = 0.767, support = 7.83, residual support = 302.0: * O T HB3 LYS+ 121 - HA LYS+ 121 2.83 +/- 0.06 37.828% * 58.2795% (0.84 8.29 308.16) = 70.667% kept T HD2 LYS+ 121 - HA LYS+ 121 3.44 +/- 0.80 21.683% * 39.3254% (0.65 7.22 308.16) = 27.332% kept O T HG2 LYS+ 65 - HA LYS+ 65 2.89 +/- 0.52 39.564% * 1.5776% (0.04 5.27 158.70) = 2.001% T QD LYS+ 66 - HA LYS+ 65 5.64 +/- 0.45 0.886% * 0.0102% (0.06 0.02 26.54) = 0.000% HG LEU 104 - HA LYS+ 121 11.33 +/- 0.79 0.011% * 0.1406% (0.84 0.02 0.02) = 0.000% T QD LYS+ 66 - HA LYS+ 121 12.02 +/- 1.12 0.008% * 0.1625% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 121 14.53 +/- 0.41 0.002% * 0.1222% (0.73 0.02 0.02) = 0.000% T HG2 LYS+ 65 - HA LYS+ 121 17.38 +/- 0.91 0.001% * 0.0953% (0.57 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 121 20.66 +/- 0.78 0.000% * 0.1156% (0.69 0.02 0.02) = 0.000% T HD3 LYS+ 74 - HA LYS+ 65 13.14 +/- 0.78 0.004% * 0.0073% (0.04 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 65 12.13 +/- 0.63 0.007% * 0.0026% (0.02 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 121 22.19 +/- 0.57 0.000% * 0.0819% (0.49 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HA LYS+ 65 15.70 +/- 0.66 0.001% * 0.0088% (0.05 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA LYS+ 121 20.88 +/- 0.45 0.000% * 0.0420% (0.25 0.02 0.02) = 0.000% QG2 THR 26 - HA LYS+ 65 15.42 +/- 0.63 0.002% * 0.0051% (0.03 0.02 0.02) = 0.000% HG LEU 104 - HA LYS+ 65 17.73 +/- 0.67 0.001% * 0.0088% (0.05 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HA LYS+ 65 17.56 +/- 1.10 0.001% * 0.0068% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 111 - HA LYS+ 65 20.96 +/- 0.28 0.000% * 0.0077% (0.05 0.02 0.02) = 0.000% Distance limit 3.09 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 = 0.134, support = 4.63, residual support = 177.0: O T HG3 LYS+ 65 - HA LYS+ 65 3.01 +/- 0.68 67.088% * 29.5457% (0.01 5.27 158.70) = 87.707% kept * T HD3 LYS+ 121 - HA LYS+ 121 3.84 +/- 0.55 30.750% * 9.0189% (1.00 0.02 308.16) = 12.271% kept QB ALA 61 - HA LYS+ 65 6.07 +/- 0.21 1.197% * 0.1747% (0.02 0.02 0.02) = 0.009% HB3 LEU 67 - HA LYS+ 65 6.99 +/- 0.57 0.794% * 0.1120% (0.01 0.02 0.02) = 0.004% QB LEU 98 - HA LYS+ 121 13.86 +/- 0.60 0.008% * 7.8232% (0.87 0.02 0.02) = 0.003% HB3 LEU 67 - HA LYS+ 121 12.33 +/- 1.43 0.017% * 1.7848% (0.20 0.02 0.02) = 0.001% HB VAL 42 - HA LYS+ 121 13.17 +/- 0.43 0.011% * 1.7848% (0.20 0.02 0.02) = 0.001% QB ALA 110 - HA LYS+ 121 15.54 +/- 0.36 0.004% * 4.7450% (0.53 0.02 0.02) = 0.001% QB ALA 61 - HA LYS+ 121 14.74 +/- 0.33 0.005% * 2.7837% (0.31 0.02 0.02) = 0.001% HG12 ILE 19 - HA LYS+ 65 11.29 +/- 0.95 0.032% * 0.3433% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 65 13.38 +/- 0.62 0.011% * 0.5648% (0.06 0.02 0.02) = 0.000% HB VAL 42 - HA LYS+ 65 10.34 +/- 0.48 0.048% * 0.1120% (0.01 0.02 0.02) = 0.000% HB3 LYS+ 74 - HA LYS+ 121 22.25 +/- 0.39 0.000% * 8.9989% (1.00 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 65 14.29 +/- 1.48 0.010% * 0.3433% (0.04 0.02 0.02) = 0.000% T HG3 LYS+ 65 - HA LYS+ 121 17.77 +/- 0.70 0.002% * 1.7848% (0.20 0.02 0.02) = 0.000% HG12 ILE 19 - HA LYS+ 121 22.23 +/- 0.81 0.000% * 5.4702% (0.61 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 121 26.25 +/- 1.24 0.000% * 8.7038% (0.97 0.02 0.02) = 0.000% QB LEU 98 - HA LYS+ 65 16.57 +/- 0.53 0.003% * 0.4910% (0.05 0.02 0.02) = 0.000% T HD3 LYS+ 121 - HA LYS+ 65 17.69 +/- 1.39 0.002% * 0.5661% (0.06 0.02 0.02) = 0.000% QB ALA 12 - HA LYS+ 121 25.58 +/- 1.58 0.000% * 5.4702% (0.61 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 121 22.91 +/- 1.50 0.000% * 2.2489% (0.25 0.02 0.02) = 0.000% QB ALA 110 - HA LYS+ 65 16.13 +/- 0.52 0.003% * 0.2978% (0.03 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 121 20.90 +/- 0.37 0.001% * 1.3916% (0.15 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 121 25.94 +/- 1.29 0.000% * 4.3900% (0.49 0.02 0.02) = 0.000% HB3 LEU 73 - HA LYS+ 65 13.67 +/- 0.67 0.009% * 0.0873% (0.01 0.02 0.02) = 0.000% T HG3 LYS+ 33 - HA LYS+ 65 17.20 +/- 1.12 0.002% * 0.1412% (0.02 0.02 0.02) = 0.000% HB2 LEU 80 - HA LYS+ 65 22.48 +/- 1.53 0.001% * 0.5463% (0.06 0.02 0.02) = 0.000% HG LEU 80 - HA LYS+ 65 21.64 +/- 1.33 0.001% * 0.2755% (0.03 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.00 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 = 6.15, residual support = 228.0: * O T HB2 LEU 115 - HB3 LEU 115 1.75 +/- 0.00 99.804% * 98.6228% (1.00 6.15 227.99) = 100.000% kept QB GLU- 114 - HB3 LEU 115 5.25 +/- 0.31 0.150% * 0.0991% (0.31 0.02 18.04) = 0.000% HG3 PRO 58 - HB3 LEU 115 9.12 +/- 0.58 0.006% * 0.3203% (1.00 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 40 7.25 +/- 1.25 0.034% * 0.0302% (0.09 0.02 0.02) = 0.000% T HB2 LEU 67 - HB3 LEU 115 13.41 +/- 1.28 0.001% * 0.2570% (0.80 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 115 14.25 +/- 1.27 0.000% * 0.1689% (0.53 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 40 10.94 +/- 1.79 0.003% * 0.0169% (0.05 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 115 13.38 +/- 0.27 0.001% * 0.0892% (0.28 0.02 0.02) = 0.000% HB VAL 18 - HB3 LEU 40 13.23 +/- 1.65 0.001% * 0.0198% (0.06 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LEU 115 18.19 +/- 1.32 0.000% * 0.1439% (0.45 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 40 12.45 +/- 0.89 0.001% * 0.0141% (0.04 0.02 0.02) = 0.000% HB ILE 19 - HB3 LEU 115 18.08 +/- 0.74 0.000% * 0.1205% (0.38 0.02 0.02) = 0.000% T HB2 LEU 115 - HB3 LEU 40 16.81 +/- 0.54 0.000% * 0.0377% (0.12 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 40 15.01 +/- 0.47 0.000% * 0.0116% (0.04 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 40 20.09 +/- 0.85 0.000% * 0.0376% (0.12 0.02 0.02) = 0.000% HB3 ARG+ 54 - HB3 LEU 40 26.32 +/- 0.71 0.000% * 0.0105% (0.03 0.02 0.02) = 0.000% Distance limit 2.48 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 = 6.96, residual support = 234.3: * O T HB2 LYS+ 112 - HB3 LYS+ 112 1.75 +/- 0.00 99.997% * 97.6906% (1.00 6.96 234.28) = 100.000% kept HB3 PRO 93 - HB3 LYS+ 112 11.03 +/- 0.48 0.002% * 0.1367% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 106 - HB3 LYS+ 112 16.82 +/- 0.58 0.000% * 0.2752% (0.98 0.02 0.02) = 0.000% T HB VAL 42 - HB3 LYS+ 112 17.36 +/- 0.47 0.000% * 0.2656% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 65 - HB3 LYS+ 112 17.66 +/- 1.06 0.000% * 0.2656% (0.95 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 112 14.12 +/- 0.66 0.000% * 0.0433% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 112 16.51 +/- 0.91 0.000% * 0.0700% (0.25 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 112 18.43 +/- 0.41 0.000% * 0.1259% (0.45 0.02 0.02) = 0.000% HB3 LEU 73 - HB3 LYS+ 112 22.53 +/- 0.45 0.000% * 0.2752% (0.98 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 112 20.59 +/- 0.88 0.000% * 0.0958% (0.34 0.02 0.02) = 0.000% QB LEU 98 - HB3 LYS+ 112 19.90 +/- 0.33 0.000% * 0.0781% (0.28 0.02 0.02) = 0.000% HG3 LYS+ 102 - HB3 LYS+ 112 26.40 +/- 1.36 0.000% * 0.2783% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 33 - HB3 LYS+ 112 29.57 +/- 0.93 0.000% * 0.2518% (0.90 0.02 0.02) = 0.000% QB ALA 12 - HB3 LYS+ 112 28.87 +/- 1.09 0.000% * 0.1477% (0.53 0.02 0.02) = 0.000% Distance limit 2.52 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 = 0.909, support = 4.45, residual support = 234.3: * O HD2 LYS+ 112 - HD3 LYS+ 112 1.75 +/- 0.00 83.008% * 50.4104% (0.95 4.25 234.28) = 83.412% kept O HB3 LYS+ 112 - HD3 LYS+ 112 2.48 +/- 0.54 16.982% * 49.0029% (0.72 5.41 234.28) = 16.588% kept HG3 LYS+ 111 - HD3 LYS+ 112 8.59 +/- 0.94 0.009% * 0.0889% (0.36 0.02 25.63) = 0.000% QG2 THR 94 - HD3 LYS+ 112 12.05 +/- 0.99 0.001% * 0.1898% (0.76 0.02 0.02) = 0.000% HB3 LEU 71 - HD3 LYS+ 112 23.33 +/- 1.64 0.000% * 0.2349% (0.94 0.02 0.02) = 0.000% HG12 ILE 89 - HD3 LYS+ 112 19.43 +/- 1.21 0.000% * 0.0732% (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 = 1.0, support = 6.48, residual support = 313.3: * O HB2 LYS+ 111 - HB3 LYS+ 111 1.75 +/- 0.00 96.467% * 98.0561% (1.00 6.48 313.33) = 99.994% kept QB GLU- 114 - HB3 LYS+ 111 3.70 +/- 0.59 3.531% * 0.1714% (0.57 0.02 4.88) = 0.006% HB ILE 119 - HB3 LYS+ 111 11.11 +/- 0.42 0.002% * 0.0674% (0.22 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LYS+ 111 22.71 +/- 0.86 0.000% * 0.3001% (0.99 0.02 0.02) = 0.000% QB GLU- 15 - HB3 LYS+ 111 24.16 +/- 0.72 0.000% * 0.3001% (0.99 0.02 0.02) = 0.000% HB ILE 19 - HB3 LYS+ 111 21.98 +/- 0.43 0.000% * 0.1474% (0.49 0.02 0.02) = 0.000% HB3 PRO 68 - HB3 LYS+ 111 24.66 +/- 0.89 0.000% * 0.2626% (0.87 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 LYS+ 111 23.66 +/- 1.23 0.000% * 0.1245% (0.41 0.02 0.02) = 0.000% HG3 GLN 30 - HB3 LYS+ 111 25.04 +/- 0.75 0.000% * 0.1474% (0.49 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LYS+ 111 29.33 +/- 0.65 0.000% * 0.2715% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 LYS+ 111 23.86 +/- 0.65 0.000% * 0.0674% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 LYS+ 111 25.36 +/- 0.52 0.000% * 0.0842% (0.28 0.02 0.02) = 0.000% Distance limit 2.54 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 = 53.5: * O T QG1 VAL 107 - HA VAL 107 2.22 +/- 0.20 99.966% * 98.7524% (1.00 3.63 53.48) = 100.000% kept HD3 LYS+ 112 - HA VAL 107 11.61 +/- 0.90 0.007% * 0.3948% (0.73 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 9.56 +/- 0.52 0.019% * 0.0839% (0.15 0.02 0.02) = 0.000% HG LEU 63 - HA VAL 107 11.42 +/- 0.43 0.006% * 0.0839% (0.15 0.02 0.02) = 0.000% QG1 VAL 24 - HA VAL 107 18.42 +/- 1.38 0.000% * 0.4542% (0.84 0.02 0.02) = 0.000% T QG2 VAL 24 - HA VAL 107 17.94 +/- 0.47 0.000% * 0.1356% (0.25 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 19.44 +/- 0.50 0.000% * 0.0952% (0.18 0.02 0.02) = 0.000% Distance limit 2.91 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 = 3.31, residual support = 53.5: * O T QG2 VAL 107 - HA VAL 107 2.67 +/- 0.13 99.862% * 98.5100% (1.00 3.31 53.48) = 100.000% kept HG2 LYS+ 121 - HA VAL 107 10.20 +/- 0.81 0.038% * 0.5491% (0.92 0.02 0.02) = 0.000% HG13 ILE 103 - HA VAL 107 9.72 +/- 0.35 0.046% * 0.4319% (0.73 0.02 0.02) = 0.000% HG13 ILE 119 - HA VAL 107 9.56 +/- 0.52 0.053% * 0.0918% (0.15 0.02 0.02) = 0.000% QB ALA 20 - HA VAL 107 17.87 +/- 0.35 0.001% * 0.3367% (0.57 0.02 0.02) = 0.000% HB3 LEU 31 - HA VAL 107 19.44 +/- 0.50 0.001% * 0.0805% (0.14 0.02 0.02) = 0.000% Distance limit 3.12 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 = 0.986, support = 3.14, residual support = 37.7: * O T HB3 ASP- 105 - HA ASP- 105 3.04 +/- 0.02 89.534% * 43.7121% (1.00 3.00 39.79) = 89.384% kept QB LYS+ 106 - HA ASP- 105 4.53 +/- 0.20 8.587% * 54.0846% (0.87 4.28 20.40) = 10.607% kept HB ILE 103 - HA ASP- 105 6.17 +/- 0.23 1.325% * 0.2888% (0.99 0.02 5.31) = 0.009% HG12 ILE 103 - HA ASP- 105 7.19 +/- 0.26 0.529% * 0.0450% (0.15 0.02 5.31) = 0.001% HG LEU 123 - HA ASP- 105 14.66 +/- 0.49 0.007% * 0.0994% (0.34 0.02 0.02) = 0.000% HG3 PRO 68 - HA ASP- 105 18.88 +/- 1.88 0.002% * 0.2856% (0.98 0.02 0.02) = 0.000% QB LYS+ 33 - HA ASP- 105 18.10 +/- 0.31 0.002% * 0.2856% (0.98 0.02 0.02) = 0.000% HB ILE 56 - HA ASP- 105 16.43 +/- 0.48 0.004% * 0.1307% (0.45 0.02 0.02) = 0.000% HB3 GLN 90 - HA ASP- 105 18.85 +/- 0.68 0.002% * 0.2757% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA ASP- 105 16.58 +/- 0.65 0.004% * 0.0899% (0.31 0.02 0.02) = 0.000% QB LYS+ 81 - HA ASP- 105 20.27 +/- 0.42 0.001% * 0.2613% (0.90 0.02 0.02) = 0.000% HB3 GLN 30 - HA ASP- 105 17.75 +/- 0.52 0.002% * 0.0510% (0.18 0.02 0.02) = 0.000% HB3 PRO 52 - HA ASP- 105 20.40 +/- 0.39 0.001% * 0.0994% (0.34 0.02 0.02) = 0.000% HG2 ARG+ 54 - HA ASP- 105 25.08 +/- 0.82 0.000% * 0.2908% (1.00 0.02 0.02) = 0.000% Distance limit 5.05 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 = 3.0, residual support = 39.8: * O T HB2 ASP- 105 - HB3 ASP- 105 1.75 +/- 0.00 99.980% * 97.0915% (0.95 3.00 39.79) = 100.000% kept HB2 MET 96 - HB3 ASP- 105 7.88 +/- 0.34 0.013% * 0.4150% (0.61 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 ASP- 105 9.30 +/- 0.56 0.005% * 0.1198% (0.18 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 ASP- 105 13.59 +/- 0.43 0.000% * 0.6707% (0.98 0.02 0.02) = 0.000% HB VAL 70 - HB3 ASP- 105 10.85 +/- 0.67 0.002% * 0.1523% (0.22 0.02 0.02) = 0.000% HG3 MET 92 - HB3 ASP- 105 18.46 +/- 0.49 0.000% * 0.4150% (0.61 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 ASP- 105 20.90 +/- 0.52 0.000% * 0.6827% (1.00 0.02 0.02) = 0.000% QG GLN 17 - HB3 ASP- 105 17.38 +/- 0.59 0.000% * 0.1198% (0.18 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 ASP- 105 21.40 +/- 0.47 0.000% * 0.3331% (0.49 0.02 0.02) = 0.000% Distance limit 2.53 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 = 0.824, support = 5.03, residual support = 140.2: * O HG2 LYS+ 106 - HG3 LYS+ 106 1.75 +/- 0.00 49.999% * 64.8208% (1.00 4.91 130.04) = 65.762% kept O HG2 LYS+ 33 - HG3 LYS+ 33 1.75 +/- 0.00 49.999% * 33.7482% (0.49 5.26 159.82) = 34.238% kept HG2 LYS+ 106 - HG3 LYS+ 102 11.16 +/- 1.23 0.001% * 0.0481% (0.18 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG3 LYS+ 106 11.66 +/- 0.57 0.001% * 0.0408% (0.15 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 106 17.45 +/- 1.05 0.000% * 0.2619% (0.99 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 65 12.20 +/- 1.65 0.001% * 0.0194% (0.07 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 106 19.34 +/- 1.62 0.000% * 0.2019% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 33 20.23 +/- 1.48 0.000% * 0.1679% (0.64 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 65 18.12 +/- 0.92 0.000% * 0.0847% (0.32 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 106 16.71 +/- 1.21 0.000% * 0.0463% (0.18 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 33 20.59 +/- 1.20 0.000% * 0.1664% (0.63 0.02 0.02) = 0.000% HG2 LYS+ 33 - HG3 LYS+ 102 17.44 +/- 1.82 0.000% * 0.0368% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 106 - HG3 LYS+ 65 21.59 +/- 0.94 0.000% * 0.1109% (0.42 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 65 22.78 +/- 1.16 0.000% * 0.1099% (0.42 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 33 18.28 +/- 0.51 0.000% * 0.0294% (0.11 0.02 0.02) = 0.000% QG LYS+ 81 - HG3 LYS+ 102 22.47 +/- 1.03 0.000% * 0.0477% (0.18 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 65 20.35 +/- 0.72 0.000% * 0.0171% (0.06 0.02 0.02) = 0.000% T HB3 LYS+ 111 - HG3 LYS+ 102 21.92 +/- 1.35 0.000% * 0.0074% (0.03 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG3 LYS+ 33 27.40 +/- 0.59 0.000% * 0.0259% (0.10 0.02 0.02) = 0.000% HD3 LYS+ 74 - HG3 LYS+ 102 23.63 +/- 1.22 0.000% * 0.0084% (0.03 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 = 138.0: * O T HG12 ILE 103 - HG13 ILE 103 1.75 +/- 0.00 99.945% * 96.7429% (0.80 4.30 137.99) = 100.000% kept QB LYS+ 102 - HG13 ILE 103 6.62 +/- 0.31 0.036% * 0.4081% (0.73 0.02 22.54) = 0.000% HB VAL 41 - HG13 ILE 103 8.09 +/- 1.61 0.019% * 0.5188% (0.92 0.02 0.02) = 0.000% HB2 LEU 71 - HG13 ILE 103 13.05 +/- 0.79 0.001% * 0.3182% (0.57 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 103 16.63 +/- 0.32 0.000% * 0.5188% (0.92 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 103 16.98 +/- 0.56 0.000% * 0.5608% (1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 103 19.01 +/- 0.50 0.000% * 0.3409% (0.61 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 103 19.47 +/- 0.70 0.000% * 0.2957% (0.53 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 103 20.64 +/- 0.34 0.000% * 0.2957% (0.53 0.02 0.02) = 0.000% Distance limit 2.55 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 = 5.53, residual support = 174.9: * O HB2 LYS+ 74 - HB3 LYS+ 74 1.75 +/- 0.00 99.977% * 98.1294% (0.80 5.53 174.89) = 100.000% kept QG2 THR 26 - HB3 LYS+ 74 7.31 +/- 0.56 0.021% * 0.2332% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 65 - HB3 LYS+ 74 12.25 +/- 1.57 0.001% * 0.1987% (0.45 0.02 0.02) = 0.000% HB3 LEU 40 - HB3 LYS+ 74 15.90 +/- 0.93 0.000% * 0.3975% (0.90 0.02 0.02) = 0.000% HG LEU 115 - HB3 LYS+ 74 16.93 +/- 1.24 0.000% * 0.3045% (0.69 0.02 0.02) = 0.000% HG LEU 67 - HB3 LYS+ 74 15.37 +/- 1.28 0.000% * 0.1105% (0.25 0.02 0.02) = 0.000% HG LEU 40 - HB3 LYS+ 74 15.05 +/- 1.36 0.000% * 0.0776% (0.18 0.02 0.02) = 0.000% QB ALA 120 - HB3 LYS+ 74 19.25 +/- 0.29 0.000% * 0.3045% (0.69 0.02 0.02) = 0.000% HB3 LEU 115 - HB3 LYS+ 74 15.69 +/- 0.73 0.000% * 0.0776% (0.18 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 LYS+ 74 21.39 +/- 0.61 0.000% * 0.1664% (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 = 215.5: * O T HG12 ILE 89 - HG13 ILE 89 1.75 +/- 0.00 99.997% * 98.7417% (1.00 5.13 215.49) = 100.000% kept HG2 LYS+ 74 - HG13 ILE 89 10.80 +/- 0.63 0.002% * 0.1725% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG13 ILE 89 14.95 +/- 0.99 0.000% * 0.3813% (0.99 0.02 0.02) = 0.000% HG LEU 71 - HG13 ILE 89 16.80 +/- 0.79 0.000% * 0.1873% (0.49 0.02 0.02) = 0.000% HB3 LEU 71 - HG13 ILE 89 16.35 +/- 0.90 0.000% * 0.1444% (0.38 0.02 0.02) = 0.000% T HG3 LYS+ 99 - HG13 ILE 89 17.61 +/- 0.56 0.000% * 0.1582% (0.41 0.02 0.02) = 0.000% HG13 ILE 19 - HG13 ILE 89 17.66 +/- 0.48 0.000% * 0.0959% (0.25 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG13 ILE 89 20.09 +/- 0.83 0.000% * 0.1187% (0.31 0.02 0.02) = 0.000% Distance limit 2.92 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 2.13 +/- 0.01 99.949% * 97.3811% (1.00 2.81 22.75) = 100.000% kept HA1 GLY 51 - QB ALA 57 8.80 +/- 0.17 0.020% * 0.6014% (0.87 0.02 0.02) = 0.000% HA ASP- 44 - QB ALA 57 8.49 +/- 0.27 0.025% * 0.1214% (0.18 0.02 0.02) = 0.000% HB THR 77 - QB ALA 57 12.05 +/- 0.34 0.003% * 0.1544% (0.22 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 57 15.46 +/- 0.48 0.001% * 0.4763% (0.69 0.02 0.02) = 0.000% HA SER 117 - QB ALA 57 14.39 +/- 0.19 0.001% * 0.2602% (0.38 0.02 0.02) = 0.000% HA THR 39 - QB ALA 57 19.32 +/- 0.36 0.000% * 0.5299% (0.76 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 57 17.78 +/- 0.23 0.000% * 0.2140% (0.31 0.02 0.02) = 0.000% HA SER 85 - QB ALA 57 17.60 +/- 0.33 0.000% * 0.1544% (0.22 0.02 0.02) = 0.000% HA MET 11 - QB ALA 57 24.41 +/- 1.63 0.000% * 0.1070% (0.15 0.02 0.02) = 0.000% Distance limit 3.12 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 = 9.56: * O T HA1 GLY 51 - HA2 GLY 51 1.75 +/- 0.00 99.997% * 96.3542% (1.00 2.81 9.56) = 100.000% kept HA ALA 57 - HA2 GLY 51 11.07 +/- 0.15 0.002% * 0.5951% (0.87 0.02 0.02) = 0.000% HB THR 77 - HA2 GLY 51 12.40 +/- 0.30 0.001% * 0.3339% (0.49 0.02 0.02) = 0.000% HA GLU- 79 - HA2 GLY 51 17.55 +/- 0.67 0.000% * 0.6490% (0.95 0.02 0.02) = 0.000% HA ASP- 44 - HA2 GLY 51 15.60 +/- 0.21 0.000% * 0.2820% (0.41 0.02 0.02) = 0.000% T HA SER 85 - HA2 GLY 51 20.62 +/- 0.46 0.000% * 0.3339% (0.49 0.02 0.02) = 0.000% T HA ILE 103 - HA2 GLY 51 26.85 +/- 0.21 0.000% * 0.4161% (0.61 0.02 0.02) = 0.000% T HA THR 39 - HA2 GLY 51 31.29 +/- 0.36 0.000% * 0.6725% (0.98 0.02 0.02) = 0.000% T HA SER 117 - HA2 GLY 51 23.75 +/- 0.30 0.000% * 0.1059% (0.15 0.02 0.02) = 0.000% HA MET 11 - HA2 GLY 51 36.77 +/- 2.39 0.000% * 0.2575% (0.38 0.02 0.02) = 0.000% Distance limit 2.85 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 = 63.5: * O T QG2 VAL 24 - QG1 VAL 24 2.03 +/- 0.06 99.999% * 98.6696% (1.00 2.70 63.49) = 100.000% kept HG LEU 63 - QG1 VAL 24 19.91 +/- 1.55 0.000% * 0.7051% (0.97 0.02 0.02) = 0.000% T QG1 VAL 107 - QG1 VAL 24 15.86 +/- 1.22 0.001% * 0.1822% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 112 - QG1 VAL 24 23.96 +/- 1.39 0.000% * 0.4431% (0.61 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 = 6.42, residual support = 160.8: * O T HG2 GLN 30 - HG3 GLN 30 1.75 +/- 0.00 99.991% * 99.1429% (1.00 6.42 160.81) = 100.000% kept HB3 ASN 28 - HG3 GLN 30 8.85 +/- 0.74 0.008% * 0.2852% (0.92 0.02 7.65) = 0.000% QE LYS+ 121 - HB2 LYS+ 111 12.87 +/- 1.77 0.001% * 0.0427% (0.14 0.02 0.02) = 0.000% QE LYS+ 121 - HG3 GLN 30 21.47 +/- 1.17 0.000% * 0.2122% (0.69 0.02 0.02) = 0.000% HB3 HIS 122 - HG3 GLN 30 19.47 +/- 0.99 0.000% * 0.1054% (0.34 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 LYS+ 111 16.19 +/- 0.67 0.000% * 0.0212% (0.07 0.02 0.02) = 0.000% QE LYS+ 121 - HB2 PRO 93 17.80 +/- 1.02 0.000% * 0.0165% (0.05 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 PRO 93 19.04 +/- 0.86 0.000% * 0.0241% (0.08 0.02 0.02) = 0.000% HB3 HIS 122 - HB2 PRO 93 17.52 +/- 0.52 0.000% * 0.0082% (0.03 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 PRO 93 21.88 +/- 0.76 0.000% * 0.0222% (0.07 0.02 0.02) = 0.000% T HG2 GLN 30 - HB2 LYS+ 111 26.28 +/- 1.04 0.000% * 0.0621% (0.20 0.02 0.02) = 0.000% HB3 ASN 28 - HB2 LYS+ 111 27.70 +/- 1.08 0.000% * 0.0573% (0.19 0.02 0.02) = 0.000% Distance limit 2.61 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 = 159.8: * O QE LYS+ 33 - HG2 LYS+ 33 2.86 +/- 0.33 94.468% * 96.1740% (1.00 4.66 159.82) = 99.993% kept HB2 ASP- 78 - QG LYS+ 81 4.95 +/- 0.31 3.896% * 0.1277% (0.31 0.02 0.84) = 0.005% HB2 ASN 35 - HG2 LYS+ 33 7.42 +/- 0.53 0.354% * 0.1407% (0.34 0.02 0.65) = 0.001% HB2 ASP- 76 - QG LYS+ 81 6.29 +/- 0.34 1.057% * 0.0440% (0.11 0.02 0.02) = 0.001% HB2 ASN 28 - HG2 LYS+ 33 10.03 +/- 0.68 0.074% * 0.4042% (0.98 0.02 0.02) = 0.000% HB2 ASP- 86 - QG LYS+ 81 9.37 +/- 0.26 0.091% * 0.1356% (0.33 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 106 13.40 +/- 1.29 0.013% * 0.1718% (0.42 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 33 12.27 +/- 1.85 0.023% * 0.0636% (0.15 0.02 0.02) = 0.000% HB2 ASN 28 - QG LYS+ 81 14.66 +/- 0.53 0.007% * 0.1935% (0.47 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 33 17.04 +/- 1.84 0.003% * 0.3698% (0.90 0.02 0.02) = 0.000% HB2 ASP- 86 - HG2 LYS+ 33 18.27 +/- 0.54 0.002% * 0.2833% (0.69 0.02 0.02) = 0.000% QE LYS+ 33 - HG2 LYS+ 106 19.40 +/- 1.31 0.001% * 0.2501% (0.61 0.02 0.02) = 0.000% QE LYS+ 33 - QG LYS+ 81 18.98 +/- 1.22 0.001% * 0.1974% (0.48 0.02 0.02) = 0.000% HB2 ASN 28 - HG2 LYS+ 106 19.78 +/- 1.77 0.001% * 0.2451% (0.59 0.02 0.02) = 0.000% QE LYS+ 65 - HG2 LYS+ 106 20.47 +/- 1.00 0.001% * 0.2243% (0.54 0.02 0.02) = 0.000% HB2 ASN 35 - HG2 LYS+ 106 17.67 +/- 1.28 0.002% * 0.0853% (0.21 0.02 0.02) = 0.000% QE LYS+ 65 - QG LYS+ 81 20.67 +/- 0.87 0.001% * 0.1771% (0.43 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 33 18.73 +/- 0.47 0.001% * 0.0918% (0.22 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 33 22.97 +/- 0.65 0.000% * 0.2668% (0.65 0.02 0.02) = 0.000% HB2 ASP- 78 - HG2 LYS+ 106 22.10 +/- 1.41 0.001% * 0.1618% (0.39 0.02 0.02) = 0.000% HB2 ASP- 76 - HG2 LYS+ 106 19.66 +/- 1.45 0.001% * 0.0557% (0.14 0.02 0.02) = 0.000% HB2 ASN 35 - QG LYS+ 81 20.48 +/- 0.63 0.001% * 0.0673% (0.16 0.02 0.02) = 0.000% HB2 ASN 69 - HG2 LYS+ 106 20.05 +/- 1.08 0.001% * 0.0386% (0.09 0.02 0.02) = 0.000% HB2 ASN 69 - QG LYS+ 81 26.52 +/- 0.52 0.000% * 0.0305% (0.07 0.02 0.02) = 0.000% Distance limit 3.98 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 = 159.8: * O T HG2 LYS+ 33 - QB LYS+ 33 2.23 +/- 0.02 99.996% * 98.8278% (1.00 5.67 159.82) = 100.000% kept HG LEU 104 - QB LYS+ 33 13.09 +/- 0.44 0.002% * 0.1308% (0.38 0.02 0.02) = 0.000% HD3 LYS+ 74 - QB LYS+ 33 16.19 +/- 0.38 0.001% * 0.1834% (0.53 0.02 0.02) = 0.000% T QG LYS+ 81 - QB LYS+ 33 18.16 +/- 0.52 0.000% * 0.2911% (0.84 0.02 0.02) = 0.000% T HG2 LYS+ 106 - QB LYS+ 33 18.32 +/- 1.23 0.000% * 0.2664% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 121 - QB LYS+ 33 19.46 +/- 0.69 0.000% * 0.1308% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 111 - QB LYS+ 33 24.65 +/- 0.50 0.000% * 0.1697% (0.49 0.02 0.02) = 0.000% Distance limit 2.71 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 = 0.997, support = 4.57, residual support = 208.4: * QE LYS+ 38 - HA LYS+ 38 4.57 +/- 0.03 48.626% * 98.9476% (1.00 4.58 209.01) = 99.700% kept QE LYS+ 99 - HA LYS+ 38 4.96 +/- 0.81 36.133% * 0.3874% (0.90 0.02 0.02) = 0.290% QE LYS+ 38 - HA GLU- 100 6.68 +/- 0.83 6.873% * 0.0261% (0.06 0.02 0.02) = 0.004% QE LYS+ 99 - HA GLU- 100 6.40 +/- 0.37 6.358% * 0.0234% (0.05 0.02 39.66) = 0.003% QE LYS+ 102 - HA LYS+ 38 11.40 +/- 0.97 0.232% * 0.3988% (0.92 0.02 0.02) = 0.002% QE LYS+ 102 - HA GLU- 100 8.27 +/- 0.57 1.501% * 0.0241% (0.06 0.02 0.02) = 0.001% HB2 PHE 97 - HA LYS+ 38 13.47 +/- 0.32 0.073% * 0.0855% (0.20 0.02 0.02) = 0.000% T HB3 TRP 27 - HA LYS+ 38 16.38 +/- 0.36 0.023% * 0.0962% (0.22 0.02 0.02) = 0.000% HB2 PHE 97 - HA GLU- 100 12.08 +/- 0.32 0.144% * 0.0052% (0.01 0.02 0.02) = 0.000% T HB3 TRP 27 - HA GLU- 100 15.15 +/- 0.88 0.038% * 0.0058% (0.01 0.02 0.02) = 0.000% Distance limit 4.78 A violated in 0 structures by 0.00 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 = 0.871, support = 4.87, residual support = 159.3: O T QE LYS+ 33 - HG3 LYS+ 33 2.54 +/- 0.56 58.180% * 47.5498% (0.77 5.31 159.82) = 57.379% kept * O T QE LYS+ 65 - HG3 LYS+ 65 2.77 +/- 0.62 41.558% * 49.4464% (1.00 4.28 158.70) = 42.620% kept HB2 ASN 35 - HG3 LYS+ 33 6.67 +/- 0.17 0.210% * 0.1211% (0.52 0.02 0.65) = 0.001% HB2 ASN 28 - HG3 LYS+ 33 10.05 +/- 1.74 0.027% * 0.1927% (0.83 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 102 11.84 +/- 1.78 0.014% * 0.1141% (0.49 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 106 13.30 +/- 0.99 0.003% * 0.0896% (0.39 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 65 17.18 +/- 1.67 0.001% * 0.2074% (0.90 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 33 17.92 +/- 1.80 0.001% * 0.1997% (0.86 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 102 15.86 +/- 1.24 0.001% * 0.1737% (0.75 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 102 16.49 +/- 1.47 0.001% * 0.1688% (0.73 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 102 17.58 +/- 1.76 0.001% * 0.1816% (0.79 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 33 18.49 +/- 1.19 0.000% * 0.1844% (0.80 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 106 16.91 +/- 0.80 0.001% * 0.0589% (0.25 0.02 0.02) = 0.000% T QE LYS+ 33 - HG3 LYS+ 106 18.76 +/- 0.98 0.000% * 0.0870% (0.38 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 106 19.27 +/- 1.14 0.000% * 0.0937% (0.41 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 106 20.16 +/- 0.75 0.000% * 0.0971% (0.42 0.02 0.02) = 0.000% HB2 ASN 28 - HG3 LYS+ 65 24.56 +/- 1.27 0.000% * 0.2232% (0.97 0.02 0.02) = 0.000% HB2 ASN 35 - HG3 LYS+ 65 23.09 +/- 1.08 0.000% * 0.1403% (0.61 0.02 0.02) = 0.000% T QE LYS+ 65 - HG3 LYS+ 102 24.75 +/- 1.30 0.000% * 0.1882% (0.81 0.02 0.02) = 0.000% HB2 ASP- 86 - HG3 LYS+ 65 26.26 +/- 1.12 0.000% * 0.2135% (0.92 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 65 23.30 +/- 1.53 0.000% * 0.0868% (0.38 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 33 23.92 +/- 1.20 0.000% * 0.0750% (0.32 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 106 22.16 +/- 1.15 0.000% * 0.0364% (0.16 0.02 0.02) = 0.000% HB2 ASP- 78 - HG3 LYS+ 102 28.45 +/- 1.02 0.000% * 0.0706% (0.31 0.02 0.02) = 0.000% Distance limit 3.85 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 = 88.1: * O T HB2 GLU- 29 - HG3 GLU- 29 2.55 +/- 0.26 99.983% * 97.9532% (1.00 4.69 88.13) = 100.000% kept QG GLU- 14 - HG3 GLU- 29 14.21 +/- 1.58 0.005% * 0.1289% (0.31 0.02 0.02) = 0.000% QG GLU- 15 - HG3 GLU- 29 14.41 +/- 1.54 0.005% * 0.0827% (0.20 0.02 0.02) = 0.000% HB3 PHE 72 - HG3 GLU- 29 16.39 +/- 0.55 0.002% * 0.1568% (0.38 0.02 0.02) = 0.000% HB3 ASP- 76 - HG3 GLU- 29 16.79 +/- 0.55 0.001% * 0.1873% (0.45 0.02 0.02) = 0.000% T QG GLN 90 - HG3 GLU- 29 18.51 +/- 1.94 0.001% * 0.1873% (0.45 0.02 0.02) = 0.000% HG2 GLU- 100 - HG3 GLU- 29 18.25 +/- 0.83 0.001% * 0.1568% (0.38 0.02 0.02) = 0.000% HB2 ASP- 44 - HG3 GLU- 29 17.60 +/- 0.41 0.001% * 0.1161% (0.28 0.02 0.02) = 0.000% HB2 ASP- 105 - HG3 GLU- 29 24.30 +/- 0.34 0.000% * 0.2869% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - HG3 GLU- 29 27.24 +/- 0.91 0.000% * 0.4095% (0.98 0.02 0.02) = 0.000% HG12 ILE 119 - HG3 GLU- 29 27.70 +/- 0.77 0.000% * 0.3345% (0.80 0.02 0.02) = 0.000% Distance limit 2.40 A violated in 4 structures by 0.17 A, kept. Peak 2179 (2.43, 2.16, 36.74 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 4.47, residual support = 88.1: * O T HG2 GLU- 29 - HG3 GLU- 29 1.75 +/- 0.00 100.000% * 98.5279% (1.00 4.47 88.13) = 100.000% kept HB3 ASP- 86 - HG3 GLU- 29 15.25 +/- 0.49 0.000% * 0.4257% (0.97 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 GLU- 29 18.37 +/- 0.25 0.000% * 0.2853% (0.65 0.02 0.02) = 0.000% HG3 MET 96 - HG3 GLU- 29 17.59 +/- 0.72 0.000% * 0.0982% (0.22 0.02 0.02) = 0.000% HB3 ASP- 62 - HG3 GLU- 29 26.67 +/- 0.40 0.000% * 0.2675% (0.61 0.02 0.02) = 0.000% QE LYS+ 112 - HG3 GLU- 29 27.29 +/- 1.17 0.000% * 0.2853% (0.65 0.02 0.02) = 0.000% HB VAL 107 - HG3 GLU- 29 23.99 +/- 0.75 0.000% * 0.1100% (0.25 0.02 0.02) = 0.000% Distance limit 2.64 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 = 83.5: * O T QG GLN 17 - HB3 GLN 17 2.42 +/- 0.05 99.983% * 97.6147% (0.76 4.31 83.54) = 100.000% kept T HB VAL 70 - HB3 GLN 17 10.91 +/- 1.06 0.014% * 0.4947% (0.84 0.02 0.02) = 0.000% HB2 MET 96 - HB3 GLN 17 17.53 +/- 0.46 0.001% * 0.5870% (0.99 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 GLN 17 18.10 +/- 1.12 0.001% * 0.3353% (0.57 0.02 0.02) = 0.000% HB2 GLU- 25 - HB3 GLN 17 20.88 +/- 0.78 0.000% * 0.3831% (0.65 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 GLN 17 21.16 +/- 1.07 0.000% * 0.3831% (0.65 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 GLN 17 20.83 +/- 0.63 0.000% * 0.2020% (0.34 0.02 0.02) = 0.000% Distance limit 2.99 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 = 83.5: * O T HA GLN 17 - HB3 GLN 17 2.64 +/- 0.29 96.382% * 97.7367% (1.00 4.00 83.54) = 99.989% kept HA GLU- 15 - HB3 GLN 17 5.22 +/- 0.57 3.541% * 0.2767% (0.57 0.02 0.76) = 0.010% HA SER 13 - HB3 GLN 17 9.80 +/- 0.83 0.056% * 0.2767% (0.57 0.02 0.02) = 0.000% HA PRO 58 - HB3 GLN 17 12.36 +/- 1.05 0.011% * 0.2571% (0.53 0.02 0.02) = 0.000% HA VAL 42 - HB3 GLN 17 14.22 +/- 0.34 0.005% * 0.2964% (0.61 0.02 0.02) = 0.000% HA THR 46 - HB3 GLN 17 17.13 +/- 0.84 0.002% * 0.4844% (0.99 0.02 0.02) = 0.000% HA SER 37 - HB3 GLN 17 17.84 +/- 1.03 0.001% * 0.4887% (1.00 0.02 0.02) = 0.000% HA LEU 40 - HB3 GLN 17 16.00 +/- 0.70 0.002% * 0.1834% (0.38 0.02 0.02) = 0.000% Distance limit 3.42 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 = 83.5: * O T HB2 GLN 17 - HB3 GLN 17 1.75 +/- 0.00 99.922% * 96.8891% (1.00 4.00 83.54) = 100.000% kept T QB GLU- 15 - HB3 GLN 17 6.30 +/- 0.36 0.050% * 0.4844% (1.00 0.02 0.76) = 0.000% T HB3 PRO 68 - HB3 GLN 17 9.76 +/- 2.92 0.011% * 0.3879% (0.80 0.02 0.02) = 0.000% HB ILE 19 - HB3 GLN 17 8.05 +/- 0.69 0.013% * 0.2743% (0.57 0.02 0.02) = 0.000% HG2 PRO 68 - HB3 GLN 17 10.91 +/- 2.47 0.004% * 0.2358% (0.49 0.02 0.02) = 0.000% T HG3 GLN 30 - HB3 GLN 17 12.52 +/- 0.81 0.001% * 0.1992% (0.41 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 GLN 17 12.65 +/- 0.68 0.001% * 0.0848% (0.18 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 GLN 17 20.94 +/- 0.92 0.000% * 0.4583% (0.95 0.02 0.02) = 0.000% QB GLU- 114 - HB3 GLN 17 21.05 +/- 0.79 0.000% * 0.3134% (0.65 0.02 0.02) = 0.000% HB ILE 119 - HB3 GLN 17 18.34 +/- 0.87 0.000% * 0.0848% (0.18 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 GLN 17 24.69 +/- 0.98 0.000% * 0.4802% (0.99 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 GLN 17 22.28 +/- 1.51 0.000% * 0.1079% (0.22 0.02 0.02) = 0.000% Distance limit 2.44 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 = 0.869, support = 3.17, residual support = 46.7: * O T HB3 GLU- 14 - HA GLU- 14 2.81 +/- 0.24 65.605% * 65.4443% (1.00 2.96 47.07) = 79.215% kept O T HG3 MET 11 - HA MET 11 3.27 +/- 0.66 34.280% * 32.8623% (0.37 4.00 45.17) = 20.784% kept T HB3 GLU- 14 - HA MET 11 9.86 +/- 1.31 0.082% * 0.1737% (0.39 0.02 0.02) = 0.000% T HG3 MET 11 - HA GLU- 14 10.74 +/- 0.79 0.029% * 0.4187% (0.95 0.02 0.02) = 0.000% HB2 LEU 40 - HA GLU- 14 17.35 +/- 1.48 0.001% * 0.2154% (0.49 0.02 0.02) = 0.000% HB3 MET 96 - HA GLU- 14 22.34 +/- 1.04 0.000% * 0.3839% (0.87 0.02 0.02) = 0.000% HB3 PRO 58 - HA GLU- 14 20.83 +/- 0.80 0.000% * 0.1231% (0.28 0.02 0.02) = 0.000% HB2 LEU 40 - HA MET 11 22.90 +/- 2.57 0.000% * 0.0845% (0.19 0.02 0.02) = 0.000% HB3 MET 96 - HA MET 11 29.85 +/- 1.62 0.000% * 0.1507% (0.34 0.02 0.02) = 0.000% HB2 MET 92 - HA GLU- 14 28.96 +/- 0.99 0.000% * 0.0683% (0.15 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 11 29.31 +/- 1.94 0.000% * 0.0483% (0.11 0.02 0.02) = 0.000% HB2 MET 92 - HA MET 11 37.42 +/- 1.91 0.000% * 0.0268% (0.06 0.02 0.02) = 0.000% Distance limit 4.15 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 = 61.8: * O T HB2 MET 92 - HA MET 92 2.98 +/- 0.06 99.312% * 97.6040% (1.00 3.87 61.82) = 99.998% kept HB ILE 56 - HA MET 92 7.53 +/- 0.56 0.435% * 0.3468% (0.69 0.02 0.02) = 0.002% HB3 GLN 90 - HA MET 92 8.52 +/- 0.66 0.200% * 0.0999% (0.20 0.02 0.02) = 0.000% QB LYS+ 81 - HA MET 92 11.86 +/- 0.79 0.029% * 0.1259% (0.25 0.02 0.02) = 0.000% QB LYS+ 106 - HA MET 92 12.51 +/- 0.45 0.019% * 0.1404% (0.28 0.02 0.02) = 0.000% HB3 PRO 58 - HA MET 92 15.89 +/- 0.39 0.004% * 0.4776% (0.95 0.02 0.02) = 0.000% HB3 GLN 30 - HA MET 92 21.07 +/- 0.75 0.001% * 0.4873% (0.97 0.02 0.02) = 0.000% HB3 LYS+ 38 - HA MET 92 29.96 +/- 0.68 0.000% * 0.4218% (0.84 0.02 0.02) = 0.000% QB LYS+ 33 - HA MET 92 23.66 +/- 0.59 0.000% * 0.0779% (0.15 0.02 0.02) = 0.000% HB3 GLU- 14 - HA MET 92 27.37 +/- 1.62 0.000% * 0.0779% (0.15 0.02 0.02) = 0.000% HG3 MET 11 - HA MET 92 36.64 +/- 2.49 0.000% * 0.1404% (0.28 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 = 0.988, support = 4.23, residual support = 58.7: * O T HB3 MET 92 - HA MET 92 2.77 +/- 0.15 93.970% * 52.3857% (1.00 4.20 61.82) = 94.817% kept HG3 PRO 93 - HA MET 92 4.47 +/- 0.35 5.814% * 46.2738% (0.76 4.85 1.75) = 5.182% kept QG1 ILE 56 - HA MET 92 7.93 +/- 0.41 0.177% * 0.0494% (0.20 0.02 0.02) = 0.000% HD2 LYS+ 111 - HA MET 92 11.48 +/- 1.40 0.028% * 0.2447% (0.98 0.02 0.02) = 0.000% QD LYS+ 106 - HA MET 92 14.19 +/- 0.87 0.006% * 0.2086% (0.84 0.02 0.02) = 0.000% HB2 LEU 73 - HA MET 92 16.01 +/- 0.51 0.003% * 0.2410% (0.97 0.02 0.02) = 0.000% QD LYS+ 99 - HA MET 92 22.48 +/- 0.42 0.000% * 0.1999% (0.80 0.02 0.02) = 0.000% QD LYS+ 102 - HA MET 92 22.41 +/- 1.26 0.000% * 0.1414% (0.57 0.02 0.02) = 0.000% HB2 LEU 123 - HA MET 92 24.48 +/- 0.68 0.000% * 0.1999% (0.80 0.02 0.02) = 0.000% T QD LYS+ 38 - HA MET 92 28.34 +/- 0.54 0.000% * 0.0556% (0.22 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 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 = 0.998, support = 2.48, residual support = 61.7: * O T HG2 MET 92 - HA MET 92 2.57 +/- 0.29 76.026% * 96.5627% (1.00 2.49 61.82) = 99.836% kept HG2 PRO 52 - HA MET 92 3.32 +/- 0.57 23.956% * 0.5023% (0.65 0.02 0.02) = 0.164% QG GLU- 114 - HA MET 92 11.00 +/- 0.58 0.014% * 0.7696% (0.99 0.02 0.02) = 0.000% HB2 GLU- 79 - HA MET 92 13.18 +/- 0.88 0.005% * 0.7494% (0.97 0.02 0.02) = 0.000% HG3 GLU- 25 - HA MET 92 25.57 +/- 0.90 0.000% * 0.3481% (0.45 0.02 0.02) = 0.000% HG3 GLU- 36 - HA MET 92 31.81 +/- 0.67 0.000% * 0.7765% (1.00 0.02 0.02) = 0.000% QB MET 11 - HA MET 92 32.59 +/- 1.77 0.000% * 0.2914% (0.38 0.02 0.02) = 0.000% Distance limit 3.09 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 = 61.8: * O T HG3 MET 92 - HA MET 92 2.67 +/- 0.45 99.670% * 97.6880% (1.00 3.97 61.82) = 99.999% kept QG GLN 90 - HA MET 92 7.88 +/- 0.51 0.257% * 0.1679% (0.34 0.02 0.02) = 0.000% HB3 ASP- 76 - HA MET 92 11.02 +/- 0.54 0.038% * 0.2787% (0.57 0.02 0.02) = 0.000% T HB2 ASP- 44 - HA MET 92 11.58 +/- 0.43 0.026% * 0.0974% (0.20 0.02 0.02) = 0.000% HG12 ILE 119 - HA MET 92 16.23 +/- 0.57 0.003% * 0.3382% (0.69 0.02 0.02) = 0.000% HB2 ASP- 105 - HA MET 92 17.36 +/- 0.45 0.002% * 0.3942% (0.80 0.02 0.02) = 0.000% HB3 PHE 72 - HA MET 92 17.51 +/- 0.99 0.002% * 0.1369% (0.28 0.02 0.02) = 0.000% HB2 GLU- 29 - HA MET 92 24.03 +/- 1.02 0.000% * 0.4826% (0.98 0.02 0.02) = 0.000% QG GLU- 14 - HA MET 92 23.89 +/- 1.57 0.000% * 0.1096% (0.22 0.02 0.02) = 0.000% HG2 GLU- 100 - HA MET 92 27.98 +/- 0.46 0.000% * 0.2397% (0.49 0.02 0.02) = 0.000% QG GLU- 15 - HA MET 92 23.68 +/- 0.88 0.000% * 0.0666% (0.14 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.851, support = 0.0188, residual support = 0.0188: HB VAL 108 - QB LYS+ 106 6.52 +/- 0.60 83.299% * 12.6890% (0.92 0.02 0.02) = 91.498% kept HB2 LYS+ 111 - QB LYS+ 106 9.71 +/- 0.75 10.325% * 3.0603% (0.22 0.02 0.02) = 2.735% kept HB ILE 119 - QB LYS+ 106 12.54 +/- 0.37 1.761% * 13.7458% (1.00 0.02 0.02) = 2.096% HB2 PRO 93 - QB LYS+ 106 11.66 +/- 0.42 2.678% * 7.7823% (0.57 0.02 0.02) = 1.804% HB3 GLU- 100 - QB LYS+ 106 14.74 +/- 0.55 0.680% * 13.6242% (0.99 0.02 0.02) = 0.801% T HB2 GLN 30 - QB LYS+ 106 15.75 +/- 0.68 0.449% * 13.7458% (1.00 0.02 0.02) = 0.535% HG3 GLN 30 - QB LYS+ 106 17.18 +/- 0.76 0.261% * 11.9235% (0.87 0.02 0.02) = 0.269% HB2 ARG+ 54 - QB LYS+ 106 19.27 +/- 0.40 0.132% * 11.9235% (0.87 0.02 0.02) = 0.137% HB3 PRO 68 - QB LYS+ 106 19.98 +/- 0.67 0.106% * 6.6908% (0.49 0.02 0.02) = 0.061% QB GLU- 15 - QB LYS+ 106 18.63 +/- 1.13 0.173% * 2.4073% (0.18 0.02 0.02) = 0.036% HB2 GLN 17 - QB LYS+ 106 19.26 +/- 0.62 0.136% * 2.4073% (0.18 0.02 0.02) = 0.028% Distance limit 3.44 A violated in 20 structures by 2.94 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 = 26.7: O HN ASP- 76 - HA VAL 75 2.26 +/- 0.03 99.663% * 99.5162% (0.76 4.64 26.74) = 99.999% kept HN HIS 22 - HA VAL 75 5.98 +/- 0.47 0.336% * 0.2732% (0.49 0.02 0.02) = 0.001% HN VAL 108 - HA VAL 75 16.78 +/- 0.44 0.001% * 0.2106% (0.38 0.02 0.02) = 0.000% Distance limit 2.87 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 = 5.14, residual support = 82.8: O HN VAL 75 - HA VAL 75 2.93 +/- 0.00 99.488% * 99.5916% (0.90 5.14 82.85) = 99.998% kept HN ASP- 78 - HA VAL 75 7.08 +/- 0.23 0.512% * 0.4084% (0.95 0.02 0.12) = 0.002% Distance limit 3.72 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 2.49 +/- 0.40 99.985% * 89.9031% (0.45 0.75 18.03) = 99.999% kept HA VAL 41 - HB VAL 75 11.67 +/- 0.40 0.014% * 5.1606% (0.97 0.02 0.02) = 0.001% HA HIS 122 - HB VAL 75 20.06 +/- 0.75 0.001% * 4.9363% (0.92 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.01 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 +/- 0.29 99.995% * 98.4856% (0.87 2.00 18.03) = 100.000% kept HD2 HIS 122 - HB VAL 75 17.01 +/- 0.71 0.004% * 0.7799% (0.69 0.02 0.02) = 0.000% HE22 GLN 116 - HB VAL 75 21.90 +/- 0.88 0.001% * 0.7345% (0.65 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.301, support = 0.02, residual support = 0.02: HZ2 TRP 27 - HB VAL 75 8.50 +/- 0.81 95.153% * 19.8169% (0.20 0.02 0.02) = 82.910% kept T HZ PHE 72 - HB VAL 75 14.21 +/- 0.79 4.847% * 80.1831% (0.80 0.02 0.02) = 17.090% kept Distance limit 4.11 A violated in 20 structures by 4.32 A, eliminated. Peak unassigned. Peak 2234 (8.54, 1.00, 35.37 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 4.37, residual support = 82.8: O HN VAL 75 - HB VAL 75 2.74 +/- 0.37 99.566% * 99.7020% (0.99 4.37 82.85) = 99.999% kept HN ASP- 78 - HB VAL 75 7.59 +/- 0.39 0.434% * 0.2980% (0.65 0.02 0.12) = 0.001% Distance limit 3.26 A violated in 1 structures by 0.05 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 2.20 +/- 0.26 99.953% * 96.5153% (0.34 2.31 18.03) = 99.999% kept QD PHE 72 - QG1 VAL 75 9.64 +/- 0.89 0.042% * 1.2884% (0.53 0.02 0.02) = 0.001% HZ PHE 72 - QG1 VAL 75 13.23 +/- 1.04 0.005% * 2.1962% (0.90 0.02 0.02) = 0.000% Distance limit 3.29 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 2.08 +/- 0.20 99.999% * 99.5615% (1.00 2.96 18.03) = 100.000% kept HD2 HIS 122 - QG1 VAL 75 15.53 +/- 0.93 0.001% * 0.2302% (0.34 0.02 0.02) = 0.000% HE22 GLN 116 - QG1 VAL 75 19.56 +/- 1.29 0.000% * 0.2083% (0.31 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.899, support = 4.99, residual support = 78.5: HN VAL 75 - QG1 VAL 75 3.50 +/- 0.62 89.342% * 68.0752% (0.90 5.14 82.85) = 94.702% kept HN ASP- 78 - QG1 VAL 75 5.48 +/- 0.66 10.658% * 31.9248% (0.95 2.29 0.12) = 5.298% kept Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2238 (9.12, 0.44, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.411, support = 4.97, residual support = 26.7: HN ASP- 76 - QG1 VAL 75 2.62 +/- 0.64 99.272% * 99.1034% (0.41 4.97 26.74) = 99.998% kept HN HIS 22 - QG1 VAL 75 6.75 +/- 0.51 0.688% * 0.1920% (0.20 0.02 0.02) = 0.001% HN VAL 108 - QG1 VAL 75 12.45 +/- 0.68 0.040% * 0.7046% (0.73 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 2 structures by 0.10 A, kept. Peak 2239 (3.09, 0.13, 21.81 ppm): 3 chemical-shift based assignments, quality = 0.764, support = 0.75, residual support = 2.5: HB2 CYS 21 - QG2 VAL 75 3.16 +/- 0.24 99.650% * 98.7151% (0.76 0.75 2.50) = 99.998% kept QE LYS+ 81 - QG2 VAL 75 8.37 +/- 0.76 0.342% * 0.6032% (0.18 0.02 0.02) = 0.002% QE LYS+ 111 - QG2 VAL 75 15.34 +/- 0.70 0.009% * 0.6817% (0.20 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2240 (6.37, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.761, support = 0.747, residual support = 18.0: HZ PHE 45 - QG2 VAL 75 3.46 +/- 0.20 78.445% * 98.4597% (0.76 0.75 18.03) = 99.572% kept HZ3 TRP 27 - QG2 VAL 75 4.57 +/- 0.65 21.555% * 1.5403% (0.45 0.02 0.02) = 0.428% Distance limit 3.37 A violated in 3 structures by 0.13 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 +/- 0.21 99.358% * 98.7242% (0.97 2.00 18.03) = 99.994% kept QD PHE 72 - QG2 VAL 75 8.13 +/- 0.46 0.576% * 1.0207% (1.00 0.02 0.02) = 0.006% HZ PHE 72 - QG2 VAL 75 11.65 +/- 0.62 0.065% * 0.2551% (0.25 0.02 0.02) = 0.000% Distance limit 3.84 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 = 0.807, support = 0.0198, residual support = 0.0198: HE3 TRP 27 - QG2 VAL 75 4.00 +/- 0.43 67.446% * 16.7979% (0.80 0.02 0.02) = 72.285% kept HN THR 23 - QG2 VAL 75 5.08 +/- 0.48 17.685% * 20.2453% (0.97 0.02 0.02) = 22.844% kept HD2 HIS 22 - QG2 VAL 75 5.71 +/- 1.25 13.867% * 4.1515% (0.20 0.02 0.02) = 3.673% kept QE PHE 95 - QG2 VAL 75 8.49 +/- 0.46 0.833% * 20.5627% (0.98 0.02 0.02) = 1.093% HD1 TRP 49 - QG2 VAL 75 11.97 +/- 0.69 0.105% * 6.4748% (0.31 0.02 0.02) = 0.043% HN LEU 67 - QG2 VAL 75 14.08 +/- 0.46 0.038% * 13.5708% (0.65 0.02 0.02) = 0.033% QD PHE 55 - QG2 VAL 75 15.12 +/- 0.34 0.025% * 18.1970% (0.87 0.02 0.02) = 0.029% Distance limit 3.57 A violated in 8 structures by 0.24 A, eliminated. Peak unassigned. Peak 2243 (8.53, 0.13, 21.81 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 4.93, residual support = 82.8: HN VAL 75 - QG2 VAL 75 3.09 +/- 0.24 99.365% * 99.5740% (0.90 4.93 82.85) = 99.997% kept HN ASP- 78 - QG2 VAL 75 7.52 +/- 0.32 0.635% * 0.4260% (0.95 0.02 0.12) = 0.003% Distance limit 3.57 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 = 0.599, support = 0.0197, residual support = 0.0197: HN VAL 43 - QG2 VAL 75 6.16 +/- 0.39 98.819% * 48.3894% (0.61 0.02 0.02) = 98.741% kept HN VAL 108 - QG2 VAL 75 12.99 +/- 0.52 1.181% * 51.6106% (0.65 0.02 0.02) = 1.259% Distance limit 4.01 A violated in 20 structures by 2.15 A, eliminated. Peak unassigned. Peak 2245 (9.13, 2.24, 42.19 ppm): 2 chemical-shift based assignments, quality = 0.152, support = 3.73, residual support = 36.2: O HN ASP- 76 - HB3 ASP- 76 3.16 +/- 0.20 99.998% * 97.1306% (0.15 3.73 36.17) = 100.000% kept HN VAL 108 - HB3 ASP- 76 18.69 +/- 0.41 0.002% * 2.8694% (0.84 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 2246 (9.12, 2.90, 42.19 ppm): 9 chemical-shift based assignments, quality = 0.411, support = 3.7, residual support = 36.2: O HN ASP- 76 - HB2 ASP- 76 2.26 +/- 0.08 99.850% * 98.1913% (0.41 3.70 36.17) = 100.000% kept HN HIS 22 - HB2 ASP- 76 6.88 +/- 0.70 0.145% * 0.2555% (0.20 0.02 0.02) = 0.000% HN VAL 108 - HB2 ASP- 76 18.88 +/- 0.39 0.000% * 0.9376% (0.73 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 33 13.27 +/- 1.47 0.003% * 0.0381% (0.03 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 66 17.89 +/- 1.03 0.000% * 0.1949% (0.15 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 33 16.75 +/- 1.33 0.001% * 0.0792% (0.06 0.02 0.02) = 0.000% HN ASP- 76 - QE LYS+ 66 21.91 +/- 0.67 0.000% * 0.1104% (0.09 0.02 0.02) = 0.000% HN VAL 108 - QE LYS+ 33 23.32 +/- 0.94 0.000% * 0.1399% (0.11 0.02 0.02) = 0.000% HN HIS 22 - QE LYS+ 66 23.06 +/- 0.57 0.000% * 0.0531% (0.04 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.38, support = 0.0196, residual support = 0.0196: HN LEU 80 - HA THR 77 6.48 +/- 0.89 95.728% * 19.6829% (0.38 0.02 0.02) = 93.268% kept HN CYS 53 - HA THR 77 11.81 +/- 0.34 3.133% * 31.8091% (0.61 0.02 0.02) = 4.933% kept HN THR 26 - HA THR 77 14.22 +/- 0.30 1.020% * 33.9265% (0.65 0.02 0.02) = 1.713% HN ALA 34 - HA THR 77 20.30 +/- 0.44 0.119% * 14.5815% (0.28 0.02 0.02) = 0.086% Distance limit 3.63 A violated in 19 structures by 2.82 A, eliminated. Peak unassigned. Peak 2248 (8.54, 3.58, 65.17 ppm): 2 chemical-shift based assignments, quality = 0.647, support = 4.73, residual support = 29.1: O HN ASP- 78 - HA THR 77 3.51 +/- 0.04 98.713% * 99.3557% (0.65 4.73 29.05) = 99.992% kept HN VAL 75 - HA THR 77 7.27 +/- 0.20 1.287% * 0.6443% (0.99 0.02 0.34) = 0.008% Distance limit 3.87 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 = 4.02, residual support = 37.7: O HN THR 77 - HA THR 77 2.75 +/- 0.02 100.000% *100.0000% (0.53 4.02 37.73) = 100.000% kept Distance limit 3.54 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 = 2.67, residual support = 10.6: T QD PHE 45 - QG2 THR 77 3.04 +/- 0.11 100.000% *100.0000% (0.80 2.67 10.62) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2251 (8.47, 1.30, 23.34 ppm): 5 chemical-shift based assignments, quality = 0.866, support = 3.71, residual support = 12.2: HN THR 46 - QG2 THR 77 3.12 +/- 0.15 76.727% * 98.2197% (0.87 3.71 12.24) = 99.871% kept HN MET 92 - QG2 THR 77 3.88 +/- 0.32 23.164% * 0.4189% (0.69 0.02 0.02) = 0.129% HN LYS+ 74 - QG2 THR 77 9.53 +/- 0.20 0.095% * 0.5977% (0.98 0.02 0.02) = 0.001% HN LYS+ 112 - QG2 THR 77 13.03 +/- 0.48 0.015% * 0.3208% (0.53 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 77 28.18 +/- 2.15 0.000% * 0.4428% (0.73 0.02 0.02) = 0.000% Distance limit 3.43 A violated in 0 structures by 0.00 A, kept. Peak 2252 (9.28, 1.30, 23.34 ppm): 1 chemical-shift based assignment, quality = 0.867, support = 4.02, residual support = 37.7: HN THR 77 - QG2 THR 77 2.07 +/- 0.11 100.000% *100.0000% (0.87 4.02 37.73) = 100.000% kept Distance limit 3.11 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 = 8.28: HA ALA 20 - HB2 LYS+ 74 3.48 +/- 0.24 99.846% * 98.6222% (0.61 1.50 8.28) = 99.998% kept HA LEU 71 - HB2 LYS+ 74 10.50 +/- 0.53 0.154% * 1.3778% (0.64 0.02 0.02) = 0.002% Distance limit 3.77 A violated in 0 structures by 0.00 A, kept. Peak 2254 (4.64, 1.41, 36.69 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 2.96, residual support = 8.28: HA ALA 20 - HB3 LYS+ 74 2.24 +/- 0.23 99.993% * 99.2963% (0.76 2.96 8.28) = 100.000% kept HA LEU 71 - HB3 LYS+ 74 11.23 +/- 0.27 0.007% * 0.7037% (0.80 0.02 0.02) = 0.000% Distance limit 3.69 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 = 6.19, residual support = 174.9: O HA LYS+ 74 - HB3 LYS+ 74 3.02 +/- 0.02 99.972% * 99.6665% (0.80 6.19 174.89) = 100.000% kept HA THR 94 - HB3 LYS+ 74 12.78 +/- 0.30 0.018% * 0.2440% (0.61 0.02 0.02) = 0.000% HA MET 92 - HB3 LYS+ 74 14.01 +/- 0.59 0.011% * 0.0895% (0.22 0.02 0.02) = 0.000% Distance limit 3.64 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 = 127.3: O T HA PRO 93 - HB2 PRO 93 2.30 +/- 0.00 100.000% * 99.9739% (0.49 5.98 127.28) = 100.000% kept T HA PRO 93 - HG3 GLN 30 18.55 +/- 0.60 0.000% * 0.0261% (0.04 0.02 0.02) = 0.000% Distance limit 3.48 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 = 0.5, support = 1.48, residual support = 1.43: HB3 MET 92 - HB3 PRO 93 5.31 +/- 0.22 9.620% * 89.1943% (0.41 1.81 1.75) = 81.601% kept QG1 ILE 56 - HB3 PRO 93 3.63 +/- 0.18 89.829% * 2.1475% (0.90 0.02 0.02) = 18.346% kept HB ILE 89 - HB3 PRO 93 9.84 +/- 0.28 0.244% * 0.8987% (0.38 0.02 0.02) = 0.021% T HD2 LYS+ 111 - HB3 PRO 93 10.53 +/- 0.86 0.194% * 0.7391% (0.31 0.02 0.02) = 0.014% QD LYS+ 106 - HB3 PRO 93 12.54 +/- 0.79 0.057% * 1.8300% (0.76 0.02 0.02) = 0.010% T HB2 LEU 73 - HB3 PRO 93 12.95 +/- 0.53 0.048% * 1.3557% (0.57 0.02 0.02) = 0.006% QD LYS+ 99 - HB3 PRO 93 18.66 +/- 0.38 0.005% * 1.9174% (0.80 0.02 0.02) = 0.001% HB3 LYS+ 99 - HB3 PRO 93 19.73 +/- 0.77 0.004% * 1.9174% (0.80 0.02 0.02) = 0.001% Distance limit 3.42 A violated in 3 structures by 0.18 A, kept. Peak 2258 (2.07, 1.36, 34.10 ppm): 10 chemical-shift based assignments, quality = 0.801, support = 5.98, residual support = 127.3: O HB2 PRO 93 - HB3 PRO 93 1.75 +/- 0.00 99.851% * 98.1730% (0.80 5.98 127.28) = 100.000% kept HG3 PRO 52 - HB3 PRO 93 5.33 +/- 0.35 0.138% * 0.2816% (0.69 0.02 4.69) = 0.000% HG2 PRO 58 - HB3 PRO 93 9.44 +/- 0.25 0.004% * 0.2816% (0.69 0.02 0.02) = 0.000% HB VAL 108 - HB3 PRO 93 9.60 +/- 0.62 0.004% * 0.1685% (0.41 0.02 0.02) = 0.000% HB2 ARG+ 54 - HB3 PRO 93 10.55 +/- 0.30 0.002% * 0.1995% (0.49 0.02 0.02) = 0.000% HB ILE 119 - HB3 PRO 93 13.27 +/- 0.49 0.001% * 0.0913% (0.22 0.02 0.02) = 0.000% HB2 GLU- 14 - HB3 PRO 93 22.75 +/- 1.75 0.000% * 0.3133% (0.76 0.02 0.02) = 0.000% HB2 GLN 30 - HB3 PRO 93 18.78 +/- 0.68 0.000% * 0.0913% (0.22 0.02 0.02) = 0.000% HB3 GLU- 100 - HB3 PRO 93 24.61 +/- 0.64 0.000% * 0.0718% (0.18 0.02 0.02) = 0.000% HG2 MET 11 - HB3 PRO 93 32.66 +/- 2.31 0.000% * 0.3282% (0.80 0.02 0.02) = 0.000% Distance limit 2.79 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 = 5.1, residual support = 127.3: O HA PRO 93 - HB3 PRO 93 2.73 +/- 0.00 100.000% *100.0000% (0.92 5.10 127.28) = 100.000% kept Distance limit 3.57 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 7.01 +/- 0.31 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 4.10 A violated in 20 structures by 2.91 A, eliminated. Peak unassigned. Peak 2263 (0.74, 2.73, 33.78 ppm): 6 chemical-shift based assignments, quality = 0.848, support = 0.0193, residual support = 1.3: QD1 ILE 19 - HG2 GLN 30 5.96 +/- 1.06 68.462% * 19.6388% (0.95 0.02 1.70) = 76.399% kept QG1 VAL 43 - HG2 GLN 30 7.87 +/- 1.00 16.617% * 14.2607% (0.69 0.02 0.02) = 13.466% kept QG1 VAL 41 - HG2 GLN 30 8.12 +/- 0.62 11.758% * 10.1053% (0.49 0.02 0.02) = 6.752% kept QG2 VAL 18 - HG2 GLN 30 10.81 +/- 0.67 2.023% * 18.6188% (0.90 0.02 0.02) = 2.140% QG2 THR 46 - HG2 GLN 30 12.86 +/- 0.73 0.786% * 20.0355% (0.97 0.02 0.02) = 0.895% QD2 LEU 104 - HG2 GLN 30 14.79 +/- 0.73 0.354% * 17.3408% (0.84 0.02 0.02) = 0.349% Distance limit 3.83 A violated in 20 structures by 1.68 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 = 5.29: T QG2 THR 26 - HG2 GLN 30 3.14 +/- 0.29 99.895% * 80.7705% (0.61 0.75 5.29) = 99.998% kept HB2 LYS+ 74 - HG2 GLN 30 10.86 +/- 0.65 0.073% * 1.2113% (0.34 0.02 0.02) = 0.001% T HD3 LYS+ 74 - HG2 GLN 30 13.82 +/- 0.65 0.017% * 2.0105% (0.57 0.02 0.02) = 0.000% HG LEU 104 - HG2 GLN 30 16.03 +/- 0.98 0.007% * 2.5787% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 65 - HG2 GLN 30 17.65 +/- 1.55 0.004% * 2.4393% (0.69 0.02 0.02) = 0.000% T QD LYS+ 66 - HG2 GLN 30 19.74 +/- 0.87 0.002% * 3.5433% (1.00 0.02 0.02) = 0.000% T HB3 LYS+ 121 - HG2 GLN 30 22.18 +/- 1.04 0.001% * 2.5787% (0.73 0.02 0.02) = 0.000% T HD2 LYS+ 121 - HG2 GLN 30 23.16 +/- 1.41 0.001% * 2.7139% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 111 - HG2 GLN 30 25.07 +/- 0.96 0.000% * 2.1539% (0.61 0.02 0.02) = 0.000% Distance limit 3.67 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 = 6.73, residual support = 234.3: O T HG2 LYS+ 112 - HB3 LYS+ 112 2.84 +/- 0.24 99.981% * 99.4181% (0.95 6.73 234.28) = 100.000% kept QG1 VAL 42 - HB3 LYS+ 112 12.67 +/- 0.37 0.014% * 0.3016% (0.97 0.02 0.02) = 0.000% QB ALA 47 - HB3 LYS+ 112 14.67 +/- 0.48 0.006% * 0.2803% (0.90 0.02 0.02) = 0.000% Distance limit 3.36 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 = 6.26, residual support = 234.3: O T HA LYS+ 112 - HB3 LYS+ 112 2.58 +/- 0.13 99.997% * 99.5421% (0.73 6.26 234.28) = 100.000% kept HB2 HIS 122 - HB3 LYS+ 112 15.97 +/- 0.60 0.002% * 0.1962% (0.45 0.02 0.02) = 0.000% HB THR 46 - HB3 LYS+ 112 16.45 +/- 0.48 0.002% * 0.0974% (0.22 0.02 0.02) = 0.000% HB2 HIS 22 - HB3 LYS+ 112 27.05 +/- 0.98 0.000% * 0.1642% (0.38 0.02 0.02) = 0.000% Distance limit 3.59 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 = 5.69, residual support = 234.3: O HN LYS+ 112 - HB3 LYS+ 112 3.47 +/- 0.04 99.983% * 99.1353% (0.97 5.69 234.28) = 100.000% kept HN MET 92 - HB3 LYS+ 112 16.32 +/- 0.55 0.009% * 0.0803% (0.22 0.02 0.02) = 0.000% HN THR 46 - HB3 LYS+ 112 17.82 +/- 0.43 0.006% * 0.1354% (0.38 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 LYS+ 112 21.10 +/- 0.44 0.002% * 0.2889% (0.80 0.02 0.02) = 0.000% HN MET 11 - HB3 LYS+ 112 38.72 +/- 1.48 0.000% * 0.3600% (1.00 0.02 0.02) = 0.000% Distance limit 3.59 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 = 5.74, residual support = 234.3: O HN LYS+ 112 - HB2 LYS+ 112 2.22 +/- 0.12 99.963% * 98.7249% (0.84 5.74 234.28) = 100.000% kept HN LYS+ 74 - HB VAL 42 8.51 +/- 0.44 0.036% * 0.1072% (0.26 0.02 0.02) = 0.000% HN LYS+ 112 - HB VAL 42 17.25 +/- 0.37 0.000% * 0.2902% (0.70 0.02 0.02) = 0.000% HN ASP- 78 - HB VAL 42 17.62 +/- 0.35 0.000% * 0.1185% (0.29 0.02 0.02) = 0.000% HN ASP- 78 - HB2 LYS+ 112 21.63 +/- 0.60 0.000% * 0.1406% (0.34 0.02 0.02) = 0.000% HN LYS+ 74 - HB2 LYS+ 112 21.38 +/- 0.38 0.000% * 0.1272% (0.31 0.02 0.02) = 0.000% HN MET 11 - HB VAL 42 24.49 +/- 1.64 0.000% * 0.2248% (0.55 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 112 39.69 +/- 1.64 0.000% * 0.2666% (0.65 0.02 0.02) = 0.000% Distance limit 3.42 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 = 2.91, residual support = 6.1: HA PHE 72 - HB VAL 42 2.80 +/- 0.47 99.625% * 99.2543% (0.85 2.91 6.10) = 99.999% kept HA MET 96 - HB VAL 42 7.87 +/- 0.25 0.369% * 0.1549% (0.19 0.02 0.02) = 0.001% HA MET 96 - HB2 LYS+ 112 15.60 +/- 0.36 0.005% * 0.1093% (0.14 0.02 0.02) = 0.000% HA PHE 72 - HB2 LYS+ 112 19.96 +/- 0.32 0.001% * 0.4814% (0.60 0.02 0.02) = 0.000% Distance limit 3.78 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 = 5.51, residual support = 85.2: O HN VAL 42 - HB VAL 42 2.49 +/- 0.10 94.875% * 60.5548% (0.80 5.57 87.99) = 96.752% kept HN LEU 73 - HB VAL 42 4.18 +/- 0.43 4.974% * 38.7670% (0.80 3.57 2.82) = 3.247% kept HN ILE 19 - HB VAL 42 7.51 +/- 0.49 0.135% * 0.0655% (0.24 0.02 0.02) = 0.000% HN LYS+ 106 - HB VAL 42 11.16 +/- 0.36 0.013% * 0.1523% (0.56 0.02 0.02) = 0.000% HN LYS+ 106 - HB2 LYS+ 112 14.62 +/- 0.42 0.002% * 0.1075% (0.40 0.02 0.02) = 0.000% HN LEU 73 - HB2 LYS+ 112 19.79 +/- 0.34 0.000% * 0.1534% (0.57 0.02 0.02) = 0.000% HN VAL 42 - HB2 LYS+ 112 20.23 +/- 0.34 0.000% * 0.1534% (0.57 0.02 0.02) = 0.000% HN ILE 19 - HB2 LYS+ 112 21.94 +/- 0.48 0.000% * 0.0462% (0.17 0.02 0.02) = 0.000% Distance limit 3.40 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 = 0.634, support = 1.91, residual support = 7.17: QD PHE 60 - HB VAL 42 4.90 +/- 0.47 27.430% * 93.8856% (0.66 2.00 7.56) = 94.664% kept QD PHE 55 - HB2 LYS+ 112 4.09 +/- 0.61 71.426% * 2.0267% (0.12 0.24 0.24) = 5.321% kept HN LYS+ 66 - HB VAL 42 9.06 +/- 0.30 0.551% * 0.3416% (0.24 0.02 0.02) = 0.007% HE3 TRP 27 - HB VAL 42 9.30 +/- 0.47 0.497% * 0.3063% (0.22 0.02 0.02) = 0.006% QD PHE 60 - HB2 LYS+ 112 12.99 +/- 0.49 0.064% * 0.6626% (0.47 0.02 0.02) = 0.002% HN LYS+ 81 - HB VAL 42 18.74 +/- 0.45 0.007% * 1.2176% (0.86 0.02 0.02) = 0.000% QD PHE 55 - HB VAL 42 16.96 +/- 0.35 0.013% * 0.2431% (0.17 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 LYS+ 112 17.49 +/- 0.41 0.011% * 0.2411% (0.17 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 LYS+ 112 25.99 +/- 0.53 0.001% * 0.8593% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LYS+ 112 24.24 +/- 0.38 0.001% * 0.2162% (0.15 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2272 (6.71, 1.39, 32.90 ppm): 6 chemical-shift based assignments, quality = 0.521, support = 0.937, residual support = 6.1: T QD PHE 72 - HB VAL 42 2.92 +/- 0.50 89.438% * 30.9848% (0.46 0.89 6.10) = 79.878% kept HZ PHE 72 - HB VAL 42 4.46 +/- 0.65 10.432% * 66.9134% (0.78 1.13 6.10) = 20.121% kept QE PHE 45 - HB VAL 42 9.16 +/- 0.28 0.120% * 0.4520% (0.30 0.02 0.02) = 0.002% HZ PHE 72 - HB2 LYS+ 112 17.40 +/- 0.95 0.003% * 0.8387% (0.55 0.02 0.02) = 0.000% T QD PHE 72 - HB2 LYS+ 112 16.22 +/- 0.41 0.004% * 0.4920% (0.32 0.02 0.02) = 0.000% QE PHE 45 - HB2 LYS+ 112 17.36 +/- 0.37 0.003% * 0.3190% (0.21 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 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 2.43 +/- 0.18 99.986% * 95.0954% (0.14 2.86 15.44) = 99.999% kept HN LEU 40 - HA1 GLY 101 10.79 +/- 0.63 0.014% * 4.9046% (1.00 0.02 0.02) = 0.001% Distance limit 3.37 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 2.91 +/- 0.04 99.967% * 98.5294% (0.38 2.86 15.44) = 100.000% kept HN LEU 40 - HA2 GLY 101 11.13 +/- 0.55 0.033% * 1.4706% (0.80 0.02 0.02) = 0.000% Distance limit 3.23 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 = 5.13: O HN SER 13 - HA ALA 12 2.46 +/- 0.16 99.998% * 99.8137% (0.84 1.71 5.13) = 100.000% kept HN VAL 18 - HA ALA 12 15.24 +/- 1.11 0.002% * 0.1863% (0.13 0.02 0.02) = 0.000% Distance limit 3.48 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 2.67 +/- 0.24 99.999% * 98.8491% (0.85 2.38 12.33) = 100.000% kept HN ASN 35 - HA ALA 12 19.60 +/- 1.81 0.001% * 0.5143% (0.53 0.02 0.02) = 0.000% HN PHE 97 - HA ALA 12 27.39 +/- 1.18 0.000% * 0.3183% (0.33 0.02 0.02) = 0.000% HN LEU 115 - HA ALA 12 32.92 +/- 1.40 0.000% * 0.3183% (0.33 0.02 0.02) = 0.000% Distance limit 3.90 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 2.80 +/- 0.23 99.994% * 97.6942% (0.46 2.30 12.33) = 100.000% kept HN ASN 35 - QB ALA 12 15.82 +/- 2.11 0.004% * 1.6115% (0.87 0.02 0.02) = 0.000% HN LYS+ 99 - QB ALA 12 21.35 +/- 1.71 0.001% * 0.3886% (0.21 0.02 0.02) = 0.000% HE1 HIS 122 - QB ALA 12 20.60 +/- 1.72 0.001% * 0.3057% (0.17 0.02 0.02) = 0.000% Distance limit 3.47 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 = 3.51, residual support = 12.5: O HN ALA 12 - HA MET 11 2.62 +/- 0.11 99.866% * 97.5969% (0.65 3.51 12.53) = 100.000% kept HN ALA 12 - HA GLU- 14 8.11 +/- 0.55 0.132% * 0.2184% (0.25 0.02 0.02) = 0.000% HN ASN 35 - HA GLU- 14 17.21 +/- 1.59 0.001% * 0.0752% (0.09 0.02 0.02) = 0.000% HN ASN 35 - HA MET 11 20.72 +/- 2.46 0.001% * 0.1915% (0.22 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 14 22.51 +/- 1.04 0.000% * 0.2703% (0.31 0.02 0.02) = 0.000% HN PHE 97 - HA MET 11 29.60 +/- 1.75 0.000% * 0.6888% (0.80 0.02 0.02) = 0.000% HN LEU 115 - HA GLU- 14 27.36 +/- 0.85 0.000% * 0.2703% (0.31 0.02 0.02) = 0.000% HN LEU 115 - HA MET 11 35.53 +/- 1.85 0.000% * 0.6888% (0.80 0.02 0.02) = 0.000% Distance limit 3.12 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 = 3.55, residual support = 12.5: HN ALA 12 - HG3 MET 11 3.75 +/- 0.24 98.453% * 98.7202% (0.97 3.56 12.53) = 99.997% kept HN ALA 12 - HB3 GLU- 14 8.01 +/- 1.01 1.519% * 0.1972% (0.34 0.02 0.02) = 0.003% HN ASN 35 - HB3 GLU- 14 16.24 +/- 1.67 0.020% * 0.1157% (0.20 0.02 0.02) = 0.000% HN ASN 35 - HG3 MET 11 22.08 +/- 2.54 0.003% * 0.3258% (0.57 0.02 0.02) = 0.000% HN PHE 97 - HB3 GLU- 14 22.47 +/- 1.31 0.003% * 0.0840% (0.15 0.02 0.02) = 0.000% HN PHE 97 - HG3 MET 11 30.76 +/- 1.67 0.000% * 0.2366% (0.41 0.02 0.02) = 0.000% HN LEU 115 - HB3 GLU- 14 28.02 +/- 1.37 0.001% * 0.0840% (0.15 0.02 0.02) = 0.000% HN LEU 115 - HG3 MET 11 36.44 +/- 1.81 0.000% * 0.2366% (0.41 0.02 0.02) = 0.000% Distance limit 4.11 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 = 6.73: O HN GLU- 14 - HA SER 13 2.44 +/- 0.20 99.974% * 92.1691% (0.92 2.10 6.73) = 100.000% kept HN GLN 30 - HA SER 37 12.71 +/- 0.22 0.006% * 0.4063% (0.43 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 37 12.55 +/- 0.36 0.006% * 0.3685% (0.39 0.02 0.02) = 0.000% HN GLN 30 - HA SER 13 15.87 +/- 2.50 0.002% * 0.7604% (0.80 0.02 0.02) = 0.000% HN GLU- 14 - HA SER 37 14.84 +/- 2.02 0.003% * 0.4684% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HA THR 46 14.47 +/- 0.41 0.003% * 0.4174% (0.44 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 37 17.75 +/- 2.59 0.001% * 0.4063% (0.43 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 46 17.56 +/- 0.71 0.001% * 0.4602% (0.48 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 37 14.74 +/- 0.17 0.002% * 0.1566% (0.16 0.02 0.02) = 0.000% HN GLN 30 - HA THR 46 18.07 +/- 0.44 0.001% * 0.4602% (0.48 0.02 0.02) = 0.000% HN GLU- 29 - HA SER 13 17.93 +/- 2.62 0.001% * 0.2931% (0.31 0.02 0.02) = 0.000% HE1 HIS 122 - HA SER 13 21.81 +/- 1.66 0.000% * 0.7604% (0.80 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 46 20.07 +/- 0.22 0.000% * 0.4174% (0.44 0.02 0.02) = 0.000% HN LYS+ 99 - HA SER 13 23.31 +/- 1.92 0.000% * 0.6896% (0.73 0.02 0.02) = 0.000% HN GLU- 29 - HA THR 46 19.00 +/- 0.38 0.001% * 0.1774% (0.19 0.02 0.02) = 0.000% HN GLU- 14 - HA THR 46 23.10 +/- 1.26 0.000% * 0.5306% (0.56 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 37 24.64 +/- 0.61 0.000% * 0.3685% (0.39 0.02 0.02) = 0.000% HN ASP- 86 - HA SER 13 29.37 +/- 2.07 0.000% * 0.6896% (0.73 0.02 0.02) = 0.000% Distance limit 3.17 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 = 0.621, support = 0.02, residual support = 0.02: HN ILE 19 - HA SER 13 12.85 +/- 1.27 16.483% * 21.8157% (0.99 0.02 0.02) = 32.408% kept HN LEU 73 - HA THR 46 11.45 +/- 0.25 28.987% * 7.5418% (0.34 0.02 0.02) = 19.703% kept HN ILE 19 - HA THR 46 12.76 +/- 0.55 15.559% * 13.2032% (0.60 0.02 0.02) = 18.514% kept HN VAL 42 - HA SER 37 12.70 +/- 0.19 15.681% * 6.6588% (0.30 0.02 0.02) = 9.411% kept HN VAL 42 - HA THR 46 14.45 +/- 0.20 7.181% * 7.5418% (0.34 0.02 0.02) = 4.881% kept HN LEU 73 - HA SER 13 16.15 +/- 1.39 3.981% * 12.4613% (0.57 0.02 0.02) = 4.471% kept HN ILE 19 - HA SER 37 15.96 +/- 0.60 4.079% * 11.6574% (0.53 0.02 0.02) = 4.286% kept HN VAL 42 - HA SER 13 17.12 +/- 1.53 2.859% * 12.4613% (0.57 0.02 0.02) = 3.211% kept HN LEU 73 - HA SER 37 15.28 +/- 0.30 5.190% * 6.6588% (0.30 0.02 0.02) = 3.115% kept Distance limit 3.39 A violated in 20 structures by 5.92 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 = 25.5: O HN SER 37 - HB3 SER 37 2.56 +/- 0.10 99.990% * 97.3426% (0.83 3.42 25.49) = 100.000% kept HN SER 37 - QB SER 13 15.09 +/- 2.92 0.006% * 0.4357% (0.63 0.02 0.02) = 0.000% HN CYS 21 - QB SER 13 15.57 +/- 1.24 0.002% * 0.1650% (0.24 0.02 0.02) = 0.000% HN CYS 21 - HB3 SER 37 16.38 +/- 0.37 0.002% * 0.2156% (0.31 0.02 0.02) = 0.000% HN ILE 119 - HB3 SER 37 21.62 +/- 0.35 0.000% * 0.4798% (0.70 0.02 0.02) = 0.000% HN ILE 89 - HB3 SER 37 22.63 +/- 0.52 0.000% * 0.5631% (0.82 0.02 0.02) = 0.000% HN ILE 119 - QB SER 13 24.26 +/- 1.32 0.000% * 0.3672% (0.53 0.02 0.02) = 0.000% HN ILE 89 - QB SER 13 26.92 +/- 1.53 0.000% * 0.4309% (0.63 0.02 0.02) = 0.000% Distance limit 3.75 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 = 0.691, support = 0.0192, residual support = 0.0192: HA PHE 59 - HB3 GLU- 14 21.44 +/- 1.22 47.228% * 22.8936% (0.69 0.02 0.02) = 55.666% kept HA TRP 87 - HB3 GLU- 14 26.01 +/- 1.69 15.058% * 33.2545% (1.00 0.02 0.02) = 25.780% kept HA LEU 104 - HB3 GLU- 14 25.27 +/- 1.31 17.981% * 12.5086% (0.38 0.02 0.02) = 11.580% kept HA PHE 59 - HG3 MET 11 29.51 +/- 1.77 7.430% * 8.1279% (0.24 0.02 0.02) = 3.109% kept HA TRP 87 - HG3 MET 11 34.55 +/- 2.44 2.779% * 11.8063% (0.35 0.02 0.02) = 1.689% HA ASP- 113 - HB3 GLU- 14 32.02 +/- 1.37 4.208% * 5.1424% (0.15 0.02 0.02) = 1.114% HA LEU 104 - HG3 MET 11 32.38 +/- 1.81 4.180% * 4.4409% (0.13 0.02 0.02) = 0.956% HA ASP- 113 - HG3 MET 11 40.14 +/- 1.94 1.135% * 1.8257% (0.05 0.02 0.02) = 0.107% Distance limit 3.61 A violated in 20 structures by 15.68 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 = 47.1: O HN GLU- 14 - HB3 GLU- 14 2.82 +/- 0.36 99.864% * 97.8827% (0.92 3.87 47.07) = 100.000% kept HN GLU- 14 - HG3 MET 11 9.46 +/- 0.74 0.117% * 0.1795% (0.33 0.02 0.02) = 0.000% HN GLN 30 - HB3 GLU- 14 13.43 +/- 1.63 0.015% * 0.1869% (0.34 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 14 20.71 +/- 1.26 0.001% * 0.5430% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 14 21.86 +/- 1.46 0.001% * 0.5478% (1.00 0.02 0.02) = 0.000% HN GLN 30 - HG3 MET 11 20.93 +/- 2.69 0.001% * 0.0663% (0.12 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 MET 11 27.73 +/- 2.07 0.000% * 0.1928% (0.35 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 14 26.40 +/- 1.57 0.000% * 0.1523% (0.28 0.02 0.02) = 0.000% HN LYS+ 99 - HG3 MET 11 28.87 +/- 1.88 0.000% * 0.1945% (0.36 0.02 0.02) = 0.000% HN ASP- 86 - HG3 MET 11 34.94 +/- 2.74 0.000% * 0.0541% (0.10 0.02 0.02) = 0.000% Distance limit 3.72 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 = 3.81, residual support = 47.1: O HN GLU- 14 - HB2 GLU- 14 3.48 +/- 0.16 99.658% * 96.8964% (0.49 3.81 47.07) = 99.999% kept HN GLU- 14 - HG2 MET 11 9.37 +/- 0.82 0.319% * 0.1906% (0.18 0.02 0.02) = 0.001% HN ASN 35 - HB2 GLU- 14 16.19 +/- 1.65 0.013% * 0.4298% (0.41 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 14 20.00 +/- 1.14 0.003% * 0.6763% (0.65 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 14 21.46 +/- 1.36 0.002% * 0.7592% (0.73 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 11 22.31 +/- 2.67 0.002% * 0.1610% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ARG+ 54 21.65 +/- 1.62 0.002% * 0.0995% (0.10 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 MET 11 27.56 +/- 2.13 0.000% * 0.2533% (0.24 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 MET 11 28.93 +/- 2.06 0.000% * 0.2843% (0.27 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ARG+ 54 28.84 +/- 0.19 0.000% * 0.1116% (0.11 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ARG+ 54 29.84 +/- 1.24 0.000% * 0.0748% (0.07 0.02 0.02) = 0.000% HN ASN 35 - HB2 ARG+ 54 32.55 +/- 0.40 0.000% * 0.0632% (0.06 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 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 2.62 +/- 0.15 99.984% * 96.9837% (0.97 2.62 7.67) = 100.000% kept HN GLY 16 - HA LEU 40 12.31 +/- 1.41 0.011% * 0.5996% (0.78 0.02 0.02) = 0.000% HN SER 117 - HA LEU 40 18.11 +/- 0.29 0.001% * 0.4975% (0.65 0.02 0.02) = 0.000% HN GLY 16 - HA ASN 35 15.59 +/- 1.39 0.003% * 0.1375% (0.18 0.02 0.02) = 0.000% HN SER 82 - HA LEU 40 22.26 +/- 0.58 0.000% * 0.4268% (0.56 0.02 0.02) = 0.000% HN SER 117 - HA GLU- 15 24.51 +/- 0.61 0.000% * 0.6152% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA GLU- 15 24.13 +/- 0.80 0.000% * 0.5278% (0.69 0.02 0.02) = 0.000% HN SER 82 - HA ASN 35 21.84 +/- 0.78 0.000% * 0.0978% (0.13 0.02 0.02) = 0.000% HN SER 117 - HA ASN 35 25.14 +/- 0.38 0.000% * 0.1141% (0.15 0.02 0.02) = 0.000% Distance limit 2.91 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 = 5.72, residual support = 77.0: O HN ASN 28 - HA ASN 28 2.78 +/- 0.01 99.999% * 99.6259% (0.84 5.72 77.04) = 100.000% kept HN ASN 69 - HA ASN 28 18.92 +/- 0.45 0.001% * 0.3741% (0.90 0.02 0.02) = 0.000% Distance limit 3.42 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 = 17.8: T HB2 LEU 31 - HA ASN 28 2.37 +/- 0.38 99.767% * 84.3736% (0.38 2.55 17.76) = 99.998% kept HG LEU 98 - HA ASN 28 10.19 +/- 0.91 0.029% * 1.7036% (0.97 0.02 0.02) = 0.001% HG3 LYS+ 33 - HA ASN 28 8.95 +/- 1.40 0.103% * 0.4402% (0.25 0.02 0.02) = 0.001% HB3 LEU 73 - HA ASN 28 8.84 +/- 0.47 0.049% * 0.6625% (0.38 0.02 0.15) = 0.000% T QB ALA 84 - HA ASN 28 11.10 +/- 0.37 0.015% * 1.7614% (1.00 0.02 0.02) = 0.000% HB3 LEU 80 - HA ASN 28 10.54 +/- 0.56 0.023% * 0.9288% (0.53 0.02 0.45) = 0.000% HB3 ASP- 44 - HA ASN 28 15.23 +/- 0.63 0.002% * 1.3491% (0.76 0.02 0.02) = 0.000% HB VAL 42 - HA ASN 28 13.16 +/- 0.59 0.005% * 0.5449% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA ASN 28 15.26 +/- 1.60 0.002% * 0.7257% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA ASN 28 16.42 +/- 1.10 0.001% * 1.0707% (0.61 0.02 0.02) = 0.000% HB3 PRO 93 - HA ASN 28 20.07 +/- 0.68 0.000% * 1.7653% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HA ASN 28 18.81 +/- 0.49 0.001% * 1.1420% (0.65 0.02 0.02) = 0.000% T QB ALA 124 - HA ASN 28 24.06 +/- 1.18 0.000% * 1.5832% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 65 - HA ASN 28 22.41 +/- 1.30 0.000% * 0.5449% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 111 - HA ASN 28 25.51 +/- 0.81 0.000% * 0.5449% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA ASN 28 28.78 +/- 0.55 0.000% * 0.8593% (0.49 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2292 (0.79, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.606, support = 3.0, residual support = 17.8: HG LEU 31 - HA ASN 28 2.48 +/- 0.98 99.085% * 97.1720% (0.61 3.00 17.76) = 99.992% kept QD2 LEU 73 - HA ASN 28 7.69 +/- 0.51 0.911% * 0.8162% (0.76 0.02 0.15) = 0.008% QD1 ILE 56 - HA ASN 28 20.45 +/- 0.41 0.002% * 1.0308% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 121 - HA ASN 28 22.53 +/- 1.18 0.001% * 0.8162% (0.76 0.02 0.02) = 0.000% QD2 LEU 123 - HA ASN 28 23.50 +/- 0.78 0.001% * 0.1648% (0.15 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 3 structures by 0.09 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 2.86 +/- 0.13 99.999% * 98.8278% (0.97 2.60 5.20) = 100.000% kept HN SER 117 - HA2 GLY 16 22.56 +/- 0.75 0.000% * 0.6309% (0.80 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 16 27.16 +/- 0.67 0.000% * 0.5413% (0.69 0.02 0.02) = 0.000% Distance limit 3.48 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 = 3.49, residual support = 18.5: O HN GLN 17 - HA2 GLY 16 3.48 +/- 0.02 99.188% * 97.5871% (0.65 3.49 18.49) = 99.997% kept HD21 ASN 69 - HA2 GLY 16 9.09 +/- 2.09 0.757% * 0.3880% (0.45 0.02 0.02) = 0.003% HN ALA 61 - HA2 GLY 16 12.46 +/- 0.66 0.050% * 0.4213% (0.49 0.02 0.02) = 0.000% HE3 TRP 87 - HA2 GLY 16 22.92 +/- 1.05 0.001% * 0.6930% (0.80 0.02 0.02) = 0.000% HN TRP 27 - HA2 GLY 16 19.17 +/- 0.65 0.004% * 0.1335% (0.15 0.02 0.02) = 0.000% HN TRP 87 - HA2 GLY 16 25.77 +/- 0.77 0.001% * 0.4213% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA2 GLY 16 26.92 +/- 0.50 0.000% * 0.3558% (0.41 0.02 0.02) = 0.000% Distance limit 3.76 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 = 3.49, residual support = 18.5: O HN GLN 17 - HA1 GLY 16 3.20 +/- 0.02 99.031% * 97.5871% (0.65 3.49 18.49) = 99.996% kept HD21 ASN 69 - HA1 GLY 16 8.02 +/- 1.81 0.921% * 0.3880% (0.45 0.02 0.02) = 0.004% HN ALA 61 - HA1 GLY 16 11.75 +/- 0.53 0.043% * 0.4213% (0.49 0.02 0.02) = 0.000% HE3 TRP 87 - HA1 GLY 16 21.56 +/- 1.19 0.001% * 0.6930% (0.80 0.02 0.02) = 0.000% HN TRP 27 - HA1 GLY 16 18.43 +/- 0.71 0.003% * 0.1335% (0.15 0.02 0.02) = 0.000% HN TRP 87 - HA1 GLY 16 24.57 +/- 1.03 0.001% * 0.4213% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA1 GLY 16 25.86 +/- 0.73 0.000% * 0.3558% (0.41 0.02 0.02) = 0.000% Distance limit 3.97 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 2.31 +/- 0.13 100.000% * 97.5113% (0.57 2.60 5.20) = 100.000% kept HN SER 117 - HA1 GLY 16 21.37 +/- 0.68 0.000% * 0.4521% (0.34 0.02 0.02) = 0.000% HN SER 82 - HA1 GLY 16 26.29 +/- 0.89 0.000% * 1.3223% (1.00 0.02 0.02) = 0.000% HN ILE 103 - HA1 GLY 16 21.65 +/- 1.39 0.000% * 0.2623% (0.20 0.02 0.02) = 0.000% HN GLN 90 - HA1 GLY 16 24.00 +/- 1.16 0.000% * 0.4521% (0.34 0.02 0.02) = 0.000% Distance limit 3.55 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 = 83.5: O T HB3 GLN 17 - QG GLN 17 2.42 +/- 0.05 98.849% * 96.7276% (0.58 4.31 83.54) = 99.997% kept QB LYS+ 65 - QG GLN 17 6.84 +/- 1.15 0.447% * 0.5664% (0.74 0.02 0.02) = 0.003% HB2 LEU 71 - HB VAL 70 6.51 +/- 0.31 0.274% * 0.1178% (0.15 0.02 33.22) = 0.000% HB2 LEU 71 - QG GLN 17 9.76 +/- 1.34 0.037% * 0.5753% (0.75 0.02 0.02) = 0.000% QB LYS+ 66 - HB VAL 70 6.95 +/- 0.72 0.214% * 0.0494% (0.06 0.02 0.02) = 0.000% QB LYS+ 66 - QG GLN 17 9.80 +/- 0.79 0.026% * 0.2413% (0.31 0.02 0.02) = 0.000% QB LYS+ 65 - HB VAL 70 8.96 +/- 0.69 0.042% * 0.1160% (0.15 0.02 0.02) = 0.000% HB VAL 41 - HB VAL 70 8.89 +/- 0.73 0.048% * 0.0300% (0.04 0.02 2.72) = 0.000% T HB3 GLN 17 - HB VAL 70 10.91 +/- 1.06 0.014% * 0.0919% (0.12 0.02 0.02) = 0.000% HB VAL 41 - QG GLN 17 13.54 +/- 1.64 0.005% * 0.1463% (0.19 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB VAL 70 9.38 +/- 0.90 0.035% * 0.0185% (0.02 0.02 0.02) = 0.000% QB LYS+ 102 - HB VAL 70 13.50 +/- 1.15 0.004% * 0.1078% (0.14 0.02 0.02) = 0.000% HG2 PRO 93 - QG GLN 17 17.74 +/- 0.76 0.001% * 0.4031% (0.52 0.02 0.02) = 0.000% QB LYS+ 102 - QG GLN 17 19.32 +/- 1.16 0.000% * 0.5263% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG GLN 17 17.03 +/- 1.04 0.001% * 0.0906% (0.12 0.02 0.02) = 0.000% HG12 ILE 103 - HB VAL 70 14.42 +/- 1.06 0.003% * 0.0185% (0.02 0.02 0.02) = 0.000% HG12 ILE 103 - QG GLN 17 19.42 +/- 1.16 0.000% * 0.0906% (0.12 0.02 0.02) = 0.000% HG2 PRO 93 - HB VAL 70 19.12 +/- 0.62 0.000% * 0.0826% (0.11 0.02 0.02) = 0.000% Distance limit 3.02 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 = 0.494, support = 5.63, residual support = 83.5: HN GLN 17 - QG GLN 17 2.66 +/- 0.58 92.319% * 98.1177% (0.49 5.63 83.54) = 99.995% kept HD21 ASN 69 - HB VAL 70 5.00 +/- 0.87 7.301% * 0.0495% (0.07 0.02 28.00) = 0.004% HN ALA 61 - QG GLN 17 9.57 +/- 0.94 0.159% * 0.2624% (0.37 0.02 0.02) = 0.000% HN GLN 17 - HB VAL 70 8.48 +/- 1.12 0.156% * 0.0714% (0.10 0.02 0.02) = 0.000% HD21 ASN 69 - QG GLN 17 11.45 +/- 1.31 0.028% * 0.2417% (0.34 0.02 0.02) = 0.000% HN ALA 61 - HB VAL 70 11.49 +/- 0.68 0.027% * 0.0537% (0.08 0.02 0.02) = 0.000% HE3 TRP 87 - QG GLN 17 19.36 +/- 1.02 0.001% * 0.4317% (0.61 0.02 0.02) = 0.000% HN TRP 27 - QG GLN 17 14.74 +/- 1.56 0.003% * 0.0832% (0.12 0.02 0.02) = 0.000% HE3 TRP 87 - HB VAL 70 16.56 +/- 0.55 0.003% * 0.0884% (0.13 0.02 0.02) = 0.000% HN TRP 87 - QG GLN 17 21.11 +/- 1.01 0.000% * 0.2624% (0.37 0.02 0.02) = 0.000% HN ALA 91 - QG GLN 17 21.60 +/- 0.55 0.000% * 0.2216% (0.31 0.02 0.02) = 0.000% HN TRP 87 - HB VAL 70 20.62 +/- 0.40 0.001% * 0.0537% (0.08 0.02 0.02) = 0.000% HN TRP 27 - HB VAL 70 17.66 +/- 0.45 0.002% * 0.0170% (0.02 0.02 0.02) = 0.000% HN ALA 91 - HB VAL 70 22.69 +/- 0.55 0.000% * 0.0454% (0.06 0.02 0.02) = 0.000% Distance limit 3.78 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 = 51.1: HN VAL 18 - QG GLN 17 3.46 +/- 0.08 99.254% * 99.7451% (0.76 5.81 51.09) = 99.999% kept HN SER 13 - QG GLN 17 8.82 +/- 1.13 0.523% * 0.0766% (0.17 0.02 0.02) = 0.000% HN VAL 18 - HB VAL 70 10.01 +/- 0.83 0.191% * 0.0703% (0.16 0.02 0.02) = 0.000% HN GLU- 29 - QG GLN 17 15.35 +/- 1.74 0.016% * 0.0766% (0.17 0.02 0.02) = 0.000% HN SER 13 - HB VAL 70 16.89 +/- 1.64 0.009% * 0.0157% (0.03 0.02 0.02) = 0.000% HN GLU- 29 - HB VAL 70 17.41 +/- 0.42 0.006% * 0.0157% (0.03 0.02 0.02) = 0.000% Distance limit 4.06 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 = 83.5: O HN GLN 17 - HB3 GLN 17 3.17 +/- 0.30 99.833% * 98.3972% (0.65 5.29 83.54) = 100.000% kept HN ALA 61 - HB3 GLN 17 10.43 +/- 0.92 0.121% * 0.2798% (0.49 0.02 0.02) = 0.000% HD21 ASN 69 - HB3 GLN 17 12.61 +/- 1.51 0.040% * 0.2577% (0.45 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 GLN 17 22.08 +/- 0.66 0.001% * 0.4603% (0.80 0.02 0.02) = 0.000% HN TRP 27 - HB3 GLN 17 17.27 +/- 0.59 0.004% * 0.0887% (0.15 0.02 0.02) = 0.000% HN TRP 87 - HB3 GLN 17 24.12 +/- 0.40 0.001% * 0.2798% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HB3 GLN 17 24.45 +/- 0.56 0.001% * 0.2364% (0.41 0.02 0.02) = 0.000% Distance limit 3.69 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 = 51.1: HN VAL 18 - HB3 GLN 17 3.67 +/- 0.02 99.722% * 99.8372% (1.00 5.47 51.09) = 100.000% kept HN SER 13 - HB3 GLN 17 10.36 +/- 1.10 0.271% * 0.0814% (0.22 0.02 0.02) = 0.000% HN GLU- 29 - HB3 GLN 17 17.99 +/- 0.60 0.007% * 0.0814% (0.22 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2302 (1.80, 4.42, 54.38 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 4.0, residual support = 83.5: O T HB3 GLN 17 - HA GLN 17 2.64 +/- 0.29 98.358% * 97.1413% (0.76 4.00 83.54) = 99.990% kept QB LYS+ 65 - HA GLN 17 5.55 +/- 0.56 1.495% * 0.6134% (0.97 0.02 0.02) = 0.010% QB LYS+ 66 - HA GLN 17 8.53 +/- 0.41 0.102% * 0.2613% (0.41 0.02 0.02) = 0.000% HB2 LEU 71 - HA GLN 17 10.19 +/- 0.76 0.036% * 0.6230% (0.98 0.02 0.02) = 0.000% HB VAL 41 - HA GLN 17 14.06 +/- 1.25 0.006% * 0.1585% (0.25 0.02 0.02) = 0.000% HG2 PRO 93 - HA GLN 17 18.17 +/- 0.70 0.001% * 0.4366% (0.69 0.02 0.02) = 0.000% QB LYS+ 102 - HA GLN 17 20.31 +/- 1.00 0.001% * 0.5700% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 99 - HA GLN 17 17.45 +/- 0.96 0.001% * 0.0981% (0.15 0.02 0.02) = 0.000% HG12 ILE 103 - HA GLN 17 20.27 +/- 0.93 0.001% * 0.0981% (0.15 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2303 (1.80, 2.01, 31.84 ppm): 27 chemical-shift based assignments, quality = 0.185, support = 4.0, residual support = 83.5: O T HB3 GLN 17 - HB2 GLN 17 1.75 +/- 0.00 99.805% * 86.6210% (0.18 4.00 83.54) = 99.999% kept QB LYS+ 66 - HB3 PRO 68 7.09 +/- 1.09 0.048% * 0.5846% (0.25 0.02 0.02) = 0.000% QB LYS+ 65 - HB3 PRO 68 7.80 +/- 1.14 0.019% * 1.3722% (0.59 0.02 0.02) = 0.000% T HB3 GLN 17 - QB GLU- 15 6.30 +/- 0.36 0.050% * 0.4861% (0.21 0.02 0.76) = 0.000% QB LYS+ 65 - HB2 GLN 17 7.05 +/- 0.81 0.029% * 0.5469% (0.23 0.02 0.02) = 0.000% HB2 LEU 71 - QB GLU- 15 7.77 +/- 1.59 0.024% * 0.6235% (0.27 0.02 0.02) = 0.000% T HB3 GLN 17 - HB3 PRO 68 9.76 +/- 2.92 0.010% * 1.0867% (0.46 0.02 0.02) = 0.000% QB LYS+ 65 - QB GLU- 15 9.68 +/- 0.57 0.004% * 0.6139% (0.26 0.02 0.02) = 0.000% HB2 LEU 71 - HB3 PRO 68 11.69 +/- 0.96 0.001% * 1.3937% (0.59 0.02 0.02) = 0.000% HB2 LEU 71 - HB2 GLN 17 11.35 +/- 0.76 0.001% * 0.5555% (0.24 0.02 0.02) = 0.000% QB LYS+ 66 - HB2 GLN 17 10.60 +/- 0.53 0.002% * 0.2330% (0.10 0.02 0.02) = 0.000% QB LYS+ 66 - QB GLU- 15 10.89 +/- 0.57 0.002% * 0.2615% (0.11 0.02 0.02) = 0.000% HB VAL 41 - QB GLU- 15 12.30 +/- 1.86 0.001% * 0.1586% (0.07 0.02 0.02) = 0.000% HB VAL 41 - HB3 PRO 68 15.43 +/- 0.94 0.000% * 0.3546% (0.15 0.02 0.02) = 0.000% QB LYS+ 102 - HB3 PRO 68 19.28 +/- 1.25 0.000% * 1.2752% (0.54 0.02 0.02) = 0.000% QB LYS+ 102 - QB GLU- 15 17.67 +/- 1.49 0.000% * 0.5705% (0.24 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB3 PRO 68 15.76 +/- 1.12 0.000% * 0.2194% (0.09 0.02 0.02) = 0.000% HB VAL 41 - HB2 GLN 17 15.23 +/- 1.25 0.000% * 0.1413% (0.06 0.02 0.02) = 0.000% HG2 PRO 93 - HB2 GLN 17 18.41 +/- 0.91 0.000% * 0.3893% (0.17 0.02 0.02) = 0.000% HB2 LYS+ 99 - QB GLU- 15 15.02 +/- 1.65 0.000% * 0.0981% (0.04 0.02 0.02) = 0.000% HG2 PRO 93 - HB3 PRO 68 23.67 +/- 0.94 0.000% * 0.9767% (0.42 0.02 0.02) = 0.000% QB LYS+ 102 - HB2 GLN 17 21.73 +/- 0.93 0.000% * 0.5083% (0.22 0.02 0.02) = 0.000% HG2 PRO 93 - QB GLU- 15 21.71 +/- 0.74 0.000% * 0.4369% (0.19 0.02 0.02) = 0.000% HG12 ILE 103 - QB GLU- 15 18.95 +/- 1.58 0.000% * 0.0981% (0.04 0.02 0.02) = 0.000% HG12 ILE 103 - HB3 PRO 68 21.51 +/- 0.89 0.000% * 0.2194% (0.09 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 GLN 17 19.26 +/- 0.88 0.000% * 0.0874% (0.04 0.02 0.02) = 0.000% HG12 ILE 103 - HB2 GLN 17 21.47 +/- 0.83 0.000% * 0.0874% (0.04 0.02 0.02) = 0.000% Distance limit 2.45 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 = 35.5: O HA PRO 68 - HB3 PRO 68 2.47 +/- 0.21 99.165% * 99.4311% (0.19 2.96 35.53) = 99.997% kept HA PRO 68 - QB GLU- 15 6.45 +/- 1.49 0.736% * 0.3008% (0.08 0.02 0.02) = 0.002% HA PRO 68 - HB2 GLN 17 9.34 +/- 2.29 0.099% * 0.2680% (0.07 0.02 0.02) = 0.000% Distance limit 3.50 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 = 51.1: HN VAL 18 - HB2 GLN 17 2.26 +/- 0.02 99.728% * 97.9598% (0.24 5.47 51.09) = 99.999% kept HN VAL 18 - QB GLU- 15 8.12 +/- 0.27 0.048% * 0.4019% (0.27 0.02 0.02) = 0.000% HN SER 13 - QB GLU- 15 6.60 +/- 0.61 0.198% * 0.0897% (0.06 0.02 0.02) = 0.000% HN VAL 18 - HB3 PRO 68 11.07 +/- 2.17 0.013% * 0.8983% (0.61 0.02 0.02) = 0.000% HN SER 13 - HB3 PRO 68 14.34 +/- 3.04 0.004% * 0.2004% (0.14 0.02 0.02) = 0.000% HN SER 13 - HB2 GLN 17 11.46 +/- 0.97 0.007% * 0.0799% (0.05 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 15 14.32 +/- 1.09 0.002% * 0.0897% (0.06 0.02 0.02) = 0.000% HN GLU- 29 - HB2 GLN 17 17.53 +/- 0.41 0.000% * 0.0799% (0.05 0.02 0.02) = 0.000% HN GLU- 29 - HB3 PRO 68 21.93 +/- 1.31 0.000% * 0.2004% (0.14 0.02 0.02) = 0.000% Distance limit 3.68 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 = 51.1: O HN VAL 18 - HA GLN 17 2.60 +/- 0.01 99.999% * 99.7203% (0.84 5.47 51.09) = 100.000% kept HN GLU- 29 - HA GLN 17 17.91 +/- 0.51 0.001% * 0.2124% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 17 24.00 +/- 0.40 0.000% * 0.0673% (0.15 0.02 0.02) = 0.000% Distance limit 2.71 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 2.95 +/- 0.16 99.828% * 97.0185% (0.69 1.22 2.45) = 99.998% kept T QG1 VAL 42 - HA GLN 17 8.71 +/- 0.46 0.167% * 1.1240% (0.49 0.02 0.02) = 0.002% T QB ALA 47 - HA GLN 17 16.88 +/- 0.58 0.003% * 1.4006% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 112 - HA GLN 17 19.30 +/- 1.20 0.001% * 0.4570% (0.20 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 0 structures by 0.01 A, kept. Peak 2308 (8.28, 1.96, 32.56 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.99, residual support = 77.4: O HN VAL 18 - HB VAL 18 2.51 +/- 0.37 99.997% * 99.6934% (0.84 4.99 77.43) = 100.000% kept HN GLU- 29 - HB VAL 18 16.24 +/- 0.90 0.002% * 0.2328% (0.49 0.02 0.02) = 0.000% HN ASP- 86 - HB VAL 18 20.38 +/- 0.80 0.001% * 0.0738% (0.15 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.02 A, kept. Peak 2309 (2.84, 4.00, 62.64 ppm): 3 chemical-shift based assignments, quality = 0.502, support = 0.75, residual support = 3.35: T HB2 PHE 72 - HA VAL 18 2.67 +/- 0.36 98.452% * 33.0475% (0.49 0.75 3.19) = 96.933% kept HA ALA 64 - HA VAL 18 5.65 +/- 0.36 1.547% * 66.5494% (0.98 0.75 8.15) = 3.067% kept T HB3 ASN 35 - HA VAL 18 17.71 +/- 0.70 0.001% * 0.4031% (0.22 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2310 (8.94, 4.00, 62.64 ppm): 4 chemical-shift based assignments, quality = 0.726, support = 4.48, residual support = 20.3: O HN ILE 19 - HA VAL 18 2.23 +/- 0.03 98.931% * 98.7454% (0.73 4.48 20.28) = 99.994% kept HN LEU 73 - HA VAL 18 4.89 +/- 0.37 0.998% * 0.5598% (0.92 0.02 0.02) = 0.006% HN VAL 42 - HA VAL 18 7.59 +/- 0.52 0.070% * 0.5598% (0.92 0.02 0.02) = 0.000% HN LYS+ 106 - HA VAL 18 17.49 +/- 0.39 0.000% * 0.1350% (0.22 0.02 0.02) = 0.000% Distance limit 2.84 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 = 0.448, support = 0.0184, residual support = 0.958: HG LEU 73 - QG1 VAL 18 5.78 +/- 0.85 33.403% * 8.7275% (0.61 0.02 0.02) = 60.613% kept QB ALA 61 - QG1 VAL 18 5.11 +/- 0.52 60.290% * 2.2202% (0.15 0.02 3.40) = 27.831% kept HG LEU 67 - QG1 VAL 18 9.96 +/- 1.00 1.264% * 14.3572% (1.00 0.02 0.02) = 3.775% kept HG LEU 40 - QG1 VAL 18 10.67 +/- 1.52 0.797% * 14.2618% (0.99 0.02 0.02) = 2.364% QG LYS+ 66 - QG1 VAL 18 9.83 +/- 0.73 1.112% * 5.9156% (0.41 0.02 0.02) = 1.368% HB3 LEU 67 - QG1 VAL 18 9.25 +/- 0.88 1.800% * 3.5880% (0.25 0.02 0.02) = 1.343% HB3 LEU 115 - QG1 VAL 18 11.73 +/- 0.75 0.379% * 14.2618% (0.99 0.02 0.02) = 1.123% HB3 LEU 40 - QG1 VAL 18 11.22 +/- 0.88 0.533% * 6.4511% (0.45 0.02 0.02) = 0.715% HG LEU 115 - QG1 VAL 18 12.55 +/- 1.08 0.275% * 9.8840% (0.69 0.02 0.02) = 0.566% QB ALA 120 - QG1 VAL 18 14.11 +/- 0.48 0.119% * 9.8840% (0.69 0.02 0.02) = 0.245% HG2 LYS+ 102 - QG1 VAL 18 18.17 +/- 1.19 0.026% * 10.4487% (0.73 0.02 0.02) = 0.057% Distance limit 2.96 A violated in 20 structures by 1.65 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 = 9.28: T QB ALA 34 - QG1 VAL 41 1.90 +/- 0.14 99.878% * 94.2977% (0.49 2.96 9.28) = 100.000% kept QG2 ILE 56 - QG2 VAL 18 7.45 +/- 0.34 0.031% * 0.3091% (0.24 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG1 VAL 41 7.77 +/- 0.63 0.024% * 0.2295% (0.18 0.02 0.02) = 0.000% QG2 THR 77 - QG2 VAL 18 10.11 +/- 0.65 0.005% * 0.6073% (0.46 0.02 0.02) = 0.000% T QB ALA 34 - QG2 VAL 18 9.78 +/- 0.34 0.006% * 0.4874% (0.37 0.02 0.02) = 0.000% QG2 THR 23 - QG1 VAL 41 12.58 +/- 0.82 0.002% * 1.0944% (0.84 0.02 0.02) = 0.000% QG2 THR 23 - QG2 VAL 18 12.05 +/- 0.67 0.002% * 0.8364% (0.64 0.02 0.02) = 0.000% QB ALA 34 - QD2 LEU 104 7.28 +/- 0.45 0.036% * 0.0343% (0.03 0.02 0.02) = 0.000% QG2 THR 77 - QG1 VAL 41 13.06 +/- 0.32 0.001% * 0.7947% (0.61 0.02 0.02) = 0.000% QB ALA 88 - QG1 VAL 41 11.79 +/- 0.39 0.002% * 0.3267% (0.25 0.02 0.02) = 0.000% T QG2 ILE 56 - QG1 VAL 41 13.16 +/- 0.33 0.001% * 0.4044% (0.31 0.02 0.02) = 0.000% QB ALA 88 - QG2 VAL 18 14.63 +/- 0.47 0.001% * 0.2497% (0.19 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD2 LEU 104 9.43 +/- 0.70 0.007% * 0.0123% (0.01 0.02 0.02) = 0.000% QB ALA 88 - QD2 LEU 104 11.67 +/- 0.54 0.002% * 0.0175% (0.01 0.02 0.02) = 0.000% HG3 LYS+ 38 - QG2 VAL 18 17.83 +/- 0.51 0.000% * 0.1754% (0.13 0.02 0.02) = 0.000% QG2 THR 77 - QD2 LEU 104 15.19 +/- 0.51 0.000% * 0.0427% (0.03 0.02 0.02) = 0.000% QG2 ILE 56 - QD2 LEU 104 14.19 +/- 0.41 0.001% * 0.0217% (0.02 0.02 0.02) = 0.000% QG2 THR 23 - QD2 LEU 104 17.52 +/- 0.74 0.000% * 0.0588% (0.04 0.02 0.02) = 0.000% Distance limit 2.56 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 = 3.56, residual support = 68.9: O T HB VAL 41 - QG1 VAL 41 2.13 +/- 0.02 84.024% * 92.8740% (0.84 3.56 68.91) = 99.983% kept HB2 LEU 71 - QG1 VAL 41 4.28 +/- 0.47 1.562% * 0.4290% (0.69 0.02 2.75) = 0.009% QB LYS+ 102 - QD2 LEU 104 3.11 +/- 0.57 12.823% * 0.0280% (0.04 0.02 0.31) = 0.005% QB LYS+ 65 - QG2 VAL 18 5.50 +/- 0.68 0.382% * 0.3466% (0.55 0.02 0.02) = 0.002% QB LYS+ 102 - QG1 VAL 41 6.70 +/- 0.79 0.104% * 0.5217% (0.84 0.02 0.02) = 0.001% HB3 GLN 17 - QG2 VAL 18 5.10 +/- 0.52 0.539% * 0.0945% (0.15 0.02 51.09) = 0.001% HG12 ILE 103 - QG1 VAL 41 6.73 +/- 0.58 0.104% * 0.4290% (0.69 0.02 0.02) = 0.001% QB LYS+ 66 - QG2 VAL 18 7.73 +/- 0.63 0.041% * 0.4606% (0.74 0.02 0.02) = 0.000% HB2 LEU 71 - QG2 VAL 18 8.72 +/- 0.50 0.019% * 0.3279% (0.52 0.02 0.02) = 0.000% HG12 ILE 103 - QD2 LEU 104 5.71 +/- 0.34 0.241% * 0.0230% (0.04 0.02 37.37) = 0.000% T HB VAL 41 - QD2 LEU 104 7.04 +/- 1.20 0.129% * 0.0280% (0.04 0.02 0.02) = 0.000% T HB VAL 41 - QG2 VAL 18 10.76 +/- 0.66 0.005% * 0.3987% (0.64 0.02 0.02) = 0.000% HG2 PRO 93 - QG2 VAL 18 11.38 +/- 0.57 0.004% * 0.4678% (0.75 0.02 0.02) = 0.000% QB LYS+ 66 - QG1 VAL 41 12.03 +/- 0.33 0.003% * 0.6027% (0.97 0.02 0.02) = 0.000% QB LYS+ 65 - QG1 VAL 41 13.32 +/- 0.23 0.001% * 0.4535% (0.73 0.02 0.02) = 0.000% HG LEU 123 - QG2 VAL 18 13.65 +/- 0.82 0.001% * 0.1962% (0.31 0.02 0.02) = 0.000% HG12 ILE 103 - QG2 VAL 18 14.97 +/- 0.58 0.001% * 0.3279% (0.52 0.02 0.02) = 0.000% HG2 PRO 93 - QG1 VAL 41 17.00 +/- 0.31 0.000% * 0.6122% (0.98 0.02 0.02) = 0.000% HB2 LEU 71 - QD2 LEU 104 10.13 +/- 0.69 0.008% * 0.0230% (0.04 0.02 0.02) = 0.000% QB LYS+ 102 - QG2 VAL 18 16.06 +/- 0.60 0.000% * 0.3987% (0.64 0.02 0.02) = 0.000% HB3 PRO 52 - QG2 VAL 18 14.43 +/- 0.60 0.001% * 0.1962% (0.31 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 13.56 +/- 0.56 0.001% * 0.1236% (0.20 0.02 0.02) = 0.000% HG LEU 123 - QG1 VAL 41 15.92 +/- 0.76 0.001% * 0.2568% (0.41 0.02 0.02) = 0.000% QB LYS+ 66 - QD2 LEU 104 12.65 +/- 0.46 0.002% * 0.0324% (0.05 0.02 0.02) = 0.000% HB3 PRO 52 - QG1 VAL 41 20.66 +/- 0.32 0.000% * 0.2568% (0.41 0.02 0.02) = 0.000% HG LEU 123 - QD2 LEU 104 13.94 +/- 0.86 0.001% * 0.0138% (0.02 0.02 0.02) = 0.000% QB LYS+ 65 - QD2 LEU 104 15.34 +/- 0.36 0.001% * 0.0244% (0.04 0.02 0.02) = 0.000% HG2 PRO 93 - QD2 LEU 104 17.87 +/- 0.41 0.000% * 0.0329% (0.05 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 18.15 +/- 0.59 0.000% * 0.0066% (0.01 0.02 0.02) = 0.000% HB3 PRO 52 - QD2 LEU 104 21.55 +/- 0.43 0.000% * 0.0138% (0.02 0.02 0.02) = 0.000% Distance limit 2.66 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 = 0.87, support = 0.0198, residual support = 1.29: HB2 LYS+ 74 - QG2 VAL 18 4.15 +/- 0.95 46.191% * 10.4543% (0.99 0.02 0.99) = 55.867% kept HG2 LYS+ 65 - QG2 VAL 18 4.74 +/- 1.71 41.817% * 8.0608% (0.76 0.02 0.02) = 38.997% kept HB3 LEU 40 - QG1 VAL 41 5.03 +/- 0.11 7.094% * 4.8891% (0.46 0.02 18.21) = 4.013% kept HB3 LEU 40 - QD2 LEU 104 6.33 +/- 1.01 3.043% * 0.9830% (0.09 0.02 0.02) = 0.346% QG2 THR 26 - QG2 VAL 18 9.15 +/- 0.55 0.200% * 8.8101% (0.84 0.02 0.02) = 0.203% QG2 THR 26 - QG1 VAL 41 9.06 +/- 0.35 0.213% * 6.7329% (0.64 0.02 0.02) = 0.166% QD LYS+ 66 - QG2 VAL 18 8.91 +/- 0.90 0.286% * 3.2555% (0.31 0.02 0.02) = 0.108% HD2 LYS+ 121 - QD2 LEU 104 8.17 +/- 1.23 0.735% * 1.1133% (0.11 0.02 0.02) = 0.095% HB3 LEU 40 - QG2 VAL 18 10.81 +/- 0.95 0.088% * 6.3975% (0.61 0.02 0.02) = 0.065% HB2 LYS+ 74 - QG1 VAL 41 11.69 +/- 0.39 0.045% * 7.9895% (0.76 0.02 0.02) = 0.041% HG LEU 115 - QG2 VAL 18 11.58 +/- 1.06 0.055% * 3.9586% (0.38 0.02 0.02) = 0.025% HD2 LYS+ 121 - QG1 VAL 41 12.40 +/- 0.87 0.036% * 5.5370% (0.52 0.02 0.02) = 0.023% QB ALA 120 - QG2 VAL 18 12.90 +/- 0.34 0.025% * 3.9586% (0.38 0.02 0.02) = 0.012% HG2 LYS+ 65 - QG1 VAL 41 14.48 +/- 0.81 0.013% * 6.1603% (0.58 0.02 0.02) = 0.009% HD2 LYS+ 121 - QG2 VAL 18 15.06 +/- 0.68 0.010% * 7.2452% (0.69 0.02 0.02) = 0.009% QB ALA 120 - QG1 VAL 41 13.85 +/- 0.31 0.016% * 3.0253% (0.29 0.02 0.02) = 0.006% QD LYS+ 66 - QG1 VAL 41 13.96 +/- 0.60 0.017% * 2.4879% (0.24 0.02 0.02) = 0.005% QB ALA 120 - QD2 LEU 104 11.16 +/- 0.65 0.064% * 0.6083% (0.06 0.02 0.02) = 0.004% HG LEU 115 - QG1 VAL 41 16.08 +/- 1.01 0.007% * 3.0253% (0.29 0.02 0.02) = 0.002% QG2 THR 26 - QD2 LEU 104 14.40 +/- 0.47 0.013% * 1.3538% (0.13 0.02 0.02) = 0.002% HB2 LYS+ 74 - QD2 LEU 104 16.23 +/- 0.59 0.006% * 1.6064% (0.15 0.02 0.02) = 0.001% QD LYS+ 66 - QD2 LEU 104 14.67 +/- 0.87 0.013% * 0.5002% (0.05 0.02 0.02) = 0.001% HG LEU 115 - QD2 LEU 104 15.09 +/- 0.64 0.010% * 0.6083% (0.06 0.02 0.02) = 0.001% HG2 LYS+ 65 - QD2 LEU 104 17.31 +/- 0.53 0.004% * 1.2386% (0.12 0.02 0.02) = 0.001% Distance limit 2.90 A violated in 11 structures by 0.33 A, eliminated. Peak unassigned. Peak 2315 (3.75, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 0.987, residual support = 3.4: T HA ALA 61 - QG2 VAL 18 2.75 +/- 0.34 99.721% * 91.4765% (0.87 0.99 3.40) = 99.997% kept HD2 PRO 68 - QG2 VAL 18 9.90 +/- 0.82 0.054% * 2.0943% (0.98 0.02 0.02) = 0.001% HD2 PRO 68 - QG1 VAL 41 11.38 +/- 0.99 0.035% * 1.6005% (0.75 0.02 0.02) = 0.001% HD3 PRO 58 - QG2 VAL 18 8.78 +/- 0.23 0.118% * 0.4228% (0.20 0.02 0.02) = 0.001% HA VAL 24 - QG1 VAL 41 11.23 +/- 0.29 0.026% * 0.7948% (0.37 0.02 0.02) = 0.000% T HA ALA 61 - QG1 VAL 41 13.39 +/- 0.37 0.009% * 1.4164% (0.66 0.02 0.02) = 0.000% HA VAL 24 - QG2 VAL 18 13.85 +/- 0.62 0.009% * 1.0400% (0.49 0.02 0.02) = 0.000% HD2 PRO 68 - QD2 LEU 104 12.90 +/- 1.20 0.019% * 0.3218% (0.15 0.02 0.02) = 0.000% HA ALA 61 - QD2 LEU 104 16.26 +/- 0.47 0.003% * 0.2848% (0.13 0.02 0.02) = 0.000% HD3 PRO 58 - QG1 VAL 41 17.17 +/- 0.21 0.002% * 0.3231% (0.15 0.02 0.02) = 0.000% HA VAL 24 - QD2 LEU 104 16.53 +/- 0.68 0.003% * 0.1598% (0.07 0.02 0.02) = 0.000% HD3 PRO 58 - QD2 LEU 104 18.15 +/- 0.43 0.002% * 0.0650% (0.03 0.02 0.02) = 0.000% Distance limit 2.90 A violated in 0 structures by 0.07 A, kept. Peak 2316 (4.86, 0.76, 22.78 ppm): 9 chemical-shift based assignments, quality = 0.647, support = 3.83, residual support = 68.9: O T HA VAL 41 - QG1 VAL 41 2.75 +/- 0.23 99.390% * 97.7543% (0.65 3.83 68.91) = 99.999% kept HA PHE 45 - QG2 VAL 18 8.53 +/- 0.67 0.131% * 0.6012% (0.76 0.02 0.02) = 0.001% T HA VAL 41 - QG2 VAL 18 9.09 +/- 0.51 0.096% * 0.3898% (0.49 0.02 0.02) = 0.000% HA PHE 45 - QG1 VAL 41 12.15 +/- 0.36 0.016% * 0.7866% (1.00 0.02 0.02) = 0.000% T HA VAL 41 - QD2 LEU 104 7.96 +/- 0.59 0.198% * 0.0274% (0.03 0.02 0.02) = 0.000% HA HIS 122 - QG1 VAL 41 11.38 +/- 0.72 0.023% * 0.2192% (0.28 0.02 0.02) = 0.000% HA HIS 122 - QG2 VAL 18 12.90 +/- 0.66 0.011% * 0.1675% (0.21 0.02 0.02) = 0.000% HA HIS 122 - QD2 LEU 104 8.95 +/- 1.09 0.130% * 0.0118% (0.01 0.02 0.02) = 0.000% HA PHE 45 - QD2 LEU 104 15.43 +/- 0.50 0.004% * 0.0423% (0.05 0.02 0.02) = 0.000% Distance limit 3.38 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 = 3.09: QD PHE 60 - QG1 VAL 18 2.92 +/- 0.47 99.558% * 95.5540% (1.00 0.75 3.09) = 99.995% kept HN LYS+ 66 - QG1 VAL 18 8.80 +/- 0.58 0.180% * 1.7503% (0.69 0.02 0.02) = 0.003% QE PHE 59 - QG1 VAL 18 8.65 +/- 1.27 0.248% * 0.5673% (0.22 0.02 0.02) = 0.001% HN LYS+ 81 - QG1 VAL 18 13.70 +/- 0.41 0.014% * 2.1284% (0.84 0.02 0.02) = 0.000% Distance limit 3.09 A violated in 1 structures by 0.10 A, kept. Peak 2318 (8.26, 0.86, 22.91 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 5.49, residual support = 77.4: HN VAL 18 - QG1 VAL 18 3.60 +/- 0.10 99.953% * 99.8233% (0.92 5.49 77.43) = 100.000% kept HN SER 13 - QG1 VAL 18 13.20 +/- 0.80 0.047% * 0.1767% (0.45 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.04 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 3.42 +/- 0.29 99.054% * 88.9052% (0.31 0.99 0.99) = 99.954% kept HN THR 46 - QG1 VAL 18 7.59 +/- 0.32 0.913% * 4.2380% (0.73 0.02 0.02) = 0.044% HN MET 92 - QG1 VAL 18 13.80 +/- 0.40 0.025% * 5.2341% (0.90 0.02 0.02) = 0.001% HN ASP- 113 - QG1 VAL 18 16.66 +/- 0.42 0.008% * 1.6227% (0.28 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 1 structures by 0.05 A, kept. Peak 2320 (8.92, 0.86, 22.91 ppm): 3 chemical-shift based assignments, quality = 0.835, support = 4.52, residual support = 20.3: HN ILE 19 - QG1 VAL 18 2.49 +/- 0.28 88.677% * 99.7908% (0.84 4.52 20.28) = 99.987% kept HN LEU 73 - QG1 VAL 18 4.06 +/- 0.94 11.135% * 0.1046% (0.20 0.02 0.02) = 0.013% HN VAL 42 - QG1 VAL 18 7.21 +/- 0.94 0.188% * 0.1046% (0.20 0.02 0.02) = 0.000% Distance limit 3.26 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 = 2.34, residual support = 3.09: QD PHE 60 - QG2 VAL 18 2.55 +/- 0.46 98.880% * 94.9448% (0.80 2.34 3.09) = 99.991% kept HN LYS+ 66 - QG2 VAL 18 6.61 +/- 0.75 0.641% * 0.9935% (0.98 0.02 0.02) = 0.007% QE PHE 59 - QG2 VAL 18 7.98 +/- 0.70 0.172% * 0.5738% (0.57 0.02 0.02) = 0.001% HN PHE 59 - QG2 VAL 18 7.88 +/- 0.23 0.153% * 0.2257% (0.22 0.02 0.02) = 0.000% QD PHE 60 - QG1 VAL 41 9.54 +/- 0.27 0.054% * 0.6202% (0.61 0.02 0.02) = 0.000% QE PHE 59 - QG1 VAL 41 10.65 +/- 0.52 0.028% * 0.4385% (0.43 0.02 0.02) = 0.000% HN LYS+ 66 - QG1 VAL 41 12.85 +/- 0.24 0.009% * 0.7593% (0.75 0.02 0.02) = 0.000% QE PHE 59 - QD2 LEU 104 10.36 +/- 0.41 0.032% * 0.0882% (0.09 0.02 0.02) = 0.000% QD PHE 60 - QD2 LEU 104 11.70 +/- 0.45 0.016% * 0.1247% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - QG2 VAL 18 15.73 +/- 0.70 0.003% * 0.4544% (0.45 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 41 16.02 +/- 0.62 0.002% * 0.3473% (0.34 0.02 0.02) = 0.000% HN LYS+ 66 - QD2 LEU 104 14.59 +/- 0.43 0.004% * 0.1527% (0.15 0.02 0.02) = 0.000% HN PHE 59 - QG1 VAL 41 15.71 +/- 0.23 0.003% * 0.1725% (0.17 0.02 0.02) = 0.000% HN PHE 59 - QD2 LEU 104 16.58 +/- 0.43 0.002% * 0.0347% (0.03 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 104 20.01 +/- 0.56 0.001% * 0.0698% (0.07 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.01 A, kept. Peak 2322 (8.28, 0.75, 22.78 ppm): 12 chemical-shift based assignments, quality = 0.607, support = 5.19, residual support = 77.4: HN VAL 18 - QG2 VAL 18 2.26 +/- 0.49 99.800% * 98.1192% (0.61 5.19 77.43) = 100.000% kept HN GLN 30 - QG1 VAL 41 7.57 +/- 0.31 0.133% * 0.1187% (0.19 0.02 0.02) = 0.000% HN GLU- 29 - QG1 VAL 41 9.30 +/- 0.26 0.038% * 0.3457% (0.55 0.02 0.02) = 0.000% HN VAL 18 - QG1 VAL 41 12.30 +/- 0.50 0.006% * 0.2887% (0.46 0.02 0.02) = 0.000% HN GLU- 29 - QG2 VAL 18 14.02 +/- 0.56 0.003% * 0.4523% (0.73 0.02 0.02) = 0.000% HN GLN 30 - QG2 VAL 18 12.14 +/- 0.52 0.008% * 0.1553% (0.25 0.02 0.02) = 0.000% HN ASP- 86 - QG1 VAL 41 13.27 +/- 0.54 0.004% * 0.1469% (0.24 0.02 0.02) = 0.000% HN ASP- 86 - QG2 VAL 18 16.99 +/- 0.66 0.001% * 0.1922% (0.31 0.02 0.02) = 0.000% HN GLU- 29 - QD2 LEU 104 15.64 +/- 0.68 0.002% * 0.0695% (0.11 0.02 0.02) = 0.000% HN GLN 30 - QD2 LEU 104 14.19 +/- 0.63 0.003% * 0.0239% (0.04 0.02 0.02) = 0.000% HN VAL 18 - QD2 LEU 104 16.68 +/- 0.69 0.001% * 0.0581% (0.09 0.02 0.02) = 0.000% HN ASP- 86 - QD2 LEU 104 15.63 +/- 0.54 0.002% * 0.0295% (0.05 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.00 A, kept. Peak 2324 (8.99, 0.76, 22.78 ppm): 6 chemical-shift based assignments, quality = 0.135, support = 4.24, residual support = 68.9: HN VAL 41 - QG1 VAL 41 2.10 +/- 0.19 99.036% * 98.3873% (0.14 4.24 68.91) = 100.000% kept HN VAL 41 - QD2 LEU 104 5.57 +/- 0.62 0.901% * 0.0249% (0.01 0.02 0.02) = 0.000% HN LYS+ 106 - QG1 VAL 41 10.77 +/- 0.24 0.006% * 0.6784% (0.20 0.02 0.02) = 0.000% HN VAL 41 - QG2 VAL 18 11.01 +/- 0.50 0.006% * 0.3545% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - QD2 LEU 104 7.58 +/- 0.06 0.050% * 0.0364% (0.01 0.02 0.02) = 0.000% HN LYS+ 106 - QG2 VAL 18 14.31 +/- 0.41 0.001% * 0.5184% (0.15 0.02 0.02) = 0.000% Distance limit 3.05 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 = 86.6: HN VAL 83 - QG1 VAL 83 2.51 +/- 0.24 99.830% * 98.5449% (0.36 5.38 86.56) = 100.000% kept HE22 GLN 30 - QG1 VAL 83 7.91 +/- 1.25 0.167% * 0.1765% (0.17 0.02 0.02) = 0.000% HN CYS 50 - QG1 VAL 83 15.82 +/- 0.53 0.002% * 0.7736% (0.75 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 83 15.67 +/- 0.56 0.002% * 0.5049% (0.49 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 2326 (1.09, 0.60, 22.78 ppm): 5 chemical-shift based assignments, quality = 0.456, support = 1.21, residual support = 2.89: T QG2 VAL 24 - QG1 VAL 83 1.82 +/- 0.14 68.267% * 43.9726% (0.46 1.12 2.89) = 63.847% kept QG1 VAL 24 - QG1 VAL 83 2.47 +/- 0.81 31.733% * 53.5654% (0.46 1.37 2.89) = 36.153% kept T QG1 VAL 107 - QG1 VAL 83 13.95 +/- 0.45 0.000% * 1.2913% (0.75 0.02 0.02) = 0.000% T HG LEU 63 - QG1 VAL 83 18.25 +/- 0.68 0.000% * 0.5587% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 112 - QG1 VAL 83 22.76 +/- 1.15 0.000% * 0.6120% (0.36 0.02 0.02) = 0.000% Distance limit 2.99 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 = 0.669, support = 0.02, residual support = 0.02: HB2 PRO 58 - HA ILE 19 16.34 +/- 0.39 12.530% * 25.4758% (0.92 0.02 0.02) = 32.520% kept HB3 PHE 97 - HA ILE 19 16.76 +/- 0.39 10.902% * 25.4758% (0.92 0.02 0.02) = 28.294% kept QG GLU- 79 - HA ILE 19 12.49 +/- 0.98 61.864% * 4.2582% (0.15 0.02 0.02) = 26.836% kept HB2 GLU- 100 - HA ILE 19 20.97 +/- 0.53 2.850% * 18.9570% (0.69 0.02 0.02) = 5.504% kept T HG3 GLU- 25 - HA ILE 19 16.87 +/- 0.48 10.606% * 3.7349% (0.14 0.02 0.02) = 4.036% kept HB2 GLN 116 - HA ILE 19 24.00 +/- 0.44 1.248% * 22.0984% (0.80 0.02 0.02) = 2.810% kept Distance limit 3.80 A violated in 20 structures by 7.68 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 = 19.8: O HN ALA 20 - HA ILE 19 2.30 +/- 0.03 99.996% * 99.7505% (0.73 5.10 19.80) = 100.000% kept HN PHE 45 - HA ILE 19 12.77 +/- 0.21 0.003% * 0.1664% (0.31 0.02 0.02) = 0.000% HN ALA 110 - HA ILE 19 20.50 +/- 0.75 0.000% * 0.0832% (0.15 0.02 0.02) = 0.000% Distance limit 2.64 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 = 129.2: O HN ILE 19 - HA ILE 19 2.90 +/- 0.03 99.437% * 99.5777% (0.98 5.84 129.25) = 99.999% kept HN LEU 73 - HA ILE 19 7.02 +/- 0.24 0.512% * 0.2112% (0.61 0.02 4.59) = 0.001% HN VAL 42 - HA ILE 19 10.30 +/- 0.25 0.051% * 0.2112% (0.61 0.02 0.02) = 0.000% Distance limit 3.63 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 = 4.59: HA LEU 73 - HB ILE 19 2.62 +/- 0.27 100.000% *100.0000% (0.95 2.00 4.59) = 100.000% kept Distance limit 3.85 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 = 129.2: O HN ILE 19 - HB ILE 19 2.28 +/- 0.08 98.984% * 98.6650% (0.65 5.05 129.25) = 99.994% kept HN LEU 73 - HB ILE 19 5.02 +/- 0.27 0.953% * 0.5834% (0.97 0.02 4.59) = 0.006% HN VAL 42 - HB ILE 19 7.86 +/- 0.22 0.062% * 0.5834% (0.97 0.02 0.02) = 0.000% HN LYS+ 106 - HB ILE 19 18.81 +/- 0.29 0.000% * 0.1681% (0.28 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.368, support = 0.0194, residual support = 0.0194: QD2 LEU 67 - HG13 ILE 19 11.30 +/- 1.98 8.101% * 39.2581% (0.69 0.02 0.02) = 38.744% kept QD1 LEU 40 - HG LEU 71 8.13 +/- 0.45 52.178% * 3.3680% (0.06 0.02 0.02) = 21.408% kept QD2 LEU 67 - HG LEU 71 9.24 +/- 1.81 28.458% * 5.6275% (0.10 0.02 0.02) = 19.509% kept QD1 LEU 40 - HG13 ILE 19 11.76 +/- 0.58 5.991% * 23.4959% (0.41 0.02 0.02) = 17.149% kept QG2 ILE 119 - HG13 ILE 19 15.93 +/- 0.57 0.912% * 15.8904% (0.28 0.02 0.02) = 1.764% QD1 ILE 103 - HG13 ILE 19 16.89 +/- 0.70 0.649% * 8.8183% (0.15 0.02 0.02) = 0.697% QD1 ILE 103 - HG LEU 71 13.63 +/- 0.80 2.449% * 1.2641% (0.02 0.02 0.02) = 0.377% QG2 ILE 119 - HG LEU 71 15.03 +/- 0.88 1.261% * 2.2778% (0.04 0.02 0.02) = 0.350% Distance limit 3.04 A violated in 20 structures by 4.10 A, eliminated. Peak unassigned. Peak 2342 (8.94, 1.25, 27.25 ppm): 8 chemical-shift based assignments, quality = 0.647, support = 5.04, residual support = 129.2: HN ILE 19 - HG13 ILE 19 3.51 +/- 0.20 90.462% * 98.4215% (0.65 5.05 129.25) = 99.985% kept HN LEU 73 - HG13 ILE 19 7.42 +/- 0.41 1.037% * 0.5820% (0.97 0.02 4.59) = 0.007% HN VAL 42 - HG LEU 71 6.28 +/- 0.38 3.051% * 0.0834% (0.14 0.02 2.55) = 0.003% HN LEU 73 - HG LEU 71 6.98 +/- 0.88 2.172% * 0.0834% (0.14 0.02 0.02) = 0.002% HN ILE 19 - HG LEU 71 6.99 +/- 1.27 3.092% * 0.0559% (0.09 0.02 0.02) = 0.002% HN VAL 42 - HG13 ILE 19 9.96 +/- 0.48 0.178% * 0.5820% (0.97 0.02 0.02) = 0.001% HN LYS+ 106 - HG13 ILE 19 21.09 +/- 0.49 0.002% * 0.1677% (0.28 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 71 17.85 +/- 0.37 0.005% * 0.0240% (0.04 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 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 = 0.244, support = 0.0196, residual support = 1.66: HE22 GLN 30 - QD1 ILE 19 6.13 +/- 0.61 99.048% * 12.2345% (0.25 0.02 1.70) = 98.010% kept HN CYS 50 - QD1 ILE 19 17.09 +/- 0.53 0.262% * 39.2884% (0.80 0.02 0.02) = 0.831% HN VAL 83 - QD1 ILE 19 15.03 +/- 0.65 0.506% * 16.7366% (0.34 0.02 0.02) = 0.685% HN TRP 49 - QD1 ILE 19 18.03 +/- 0.45 0.185% * 31.7406% (0.65 0.02 0.02) = 0.474% Distance limit 4.18 A violated in 20 structures by 1.95 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 17.49 +/- 1.07 100.000% *100.0000% (0.80 0.02 0.02) = 100.000% kept Distance limit 3.97 A violated in 20 structures by 13.52 A, eliminated. Peak unassigned. Peak 2347 (4.18, 1.14, 19.25 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 3.56, residual support = 19.8: HA ILE 19 - QB ALA 20 3.81 +/- 0.02 99.793% * 98.6252% (0.92 3.56 19.80) = 99.999% kept HA GLU- 25 - QB ALA 20 12.05 +/- 0.21 0.101% * 0.5994% (1.00 0.02 0.02) = 0.001% HA CYS 53 - QB ALA 20 12.55 +/- 0.47 0.081% * 0.4118% (0.69 0.02 0.02) = 0.000% HA SER 82 - QB ALA 20 15.25 +/- 0.59 0.025% * 0.3636% (0.61 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 2348 (2.80, 1.14, 19.25 ppm): 5 chemical-shift based assignments, quality = 0.875, support = 0.0199, residual support = 7.37: QE LYS+ 74 - QB ALA 20 5.55 +/- 0.56 84.805% * 25.4326% (0.90 0.02 8.28) = 88.953% kept HB2 PHE 72 - QB ALA 20 8.38 +/- 0.31 8.233% * 16.0552% (0.57 0.02 0.02) = 5.452% kept QB CYS 50 - QB ALA 20 9.32 +/- 0.50 4.640% * 26.1780% (0.92 0.02 0.02) = 5.010% kept HB3 ASP- 78 - QB ALA 20 10.35 +/- 0.54 2.203% * 4.9664% (0.18 0.02 0.02) = 0.451% HB3 ASN 69 - QB ALA 20 16.86 +/- 0.31 0.119% * 27.3678% (0.97 0.02 0.02) = 0.134% Distance limit 3.64 A violated in 20 structures by 1.78 A, eliminated. Peak unassigned. Peak 2349 (7.35, 1.14, 19.25 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 2.1, residual support = 5.21: HD2 HIS 22 - QB ALA 20 3.49 +/- 0.38 97.227% * 96.4339% (0.92 2.10 5.21) = 99.984% kept HN THR 23 - QB ALA 20 6.58 +/- 0.17 2.537% * 0.5239% (0.53 0.02 0.02) = 0.014% QE PHE 95 - QB ALA 20 10.58 +/- 0.41 0.146% * 0.4847% (0.49 0.02 0.02) = 0.001% HD1 TRP 49 - QB ALA 20 13.11 +/- 0.49 0.040% * 0.9870% (0.99 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 20 13.56 +/- 0.47 0.032% * 0.8930% (0.90 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 20 17.49 +/- 0.86 0.007% * 0.5239% (0.53 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 20 16.40 +/- 0.46 0.010% * 0.1536% (0.15 0.02 0.02) = 0.000% Distance limit 4.41 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 = 13.9: HN CYS 21 - QB ALA 20 3.48 +/- 0.02 99.934% * 99.0739% (0.95 3.66 13.89) = 100.000% kept HN LYS+ 33 - QB ALA 20 13.12 +/- 0.41 0.036% * 0.3475% (0.61 0.02 0.02) = 0.000% HN ILE 89 - QB ALA 20 14.90 +/- 0.28 0.016% * 0.1768% (0.31 0.02 0.02) = 0.000% HN ILE 119 - QB ALA 20 18.42 +/- 0.35 0.005% * 0.3014% (0.53 0.02 0.02) = 0.000% HN SER 37 - QB ALA 20 16.44 +/- 0.34 0.009% * 0.1003% (0.18 0.02 0.02) = 0.000% Distance limit 3.89 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 2.20 +/- 0.06 99.989% * 97.8660% (0.31 3.60 14.85) = 100.000% kept HN PHE 45 - QB ALA 20 10.09 +/- 0.25 0.011% * 1.2776% (0.73 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 20 16.25 +/- 0.67 0.001% * 0.8564% (0.49 0.02 0.02) = 0.000% Distance limit 3.07 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 = 0.451, support = 0.0172, residual support = 0.0172: HB VAL 41 - HB2 CYS 21 10.67 +/- 0.70 29.760% * 9.0526% (0.65 0.02 0.02) = 44.206% kept QB LYS+ 33 - HB2 CYS 21 10.39 +/- 0.49 34.419% * 4.7734% (0.34 0.02 0.02) = 26.959% kept QB LYS+ 81 - HB2 CYS 21 11.93 +/- 0.53 15.303% * 3.1155% (0.22 0.02 0.02) = 7.823% kept HG12 ILE 103 - HB2 CYS 21 14.99 +/- 0.50 3.769% * 11.2053% (0.80 0.02 0.02) = 6.931% kept HB3 GLN 90 - HB2 CYS 21 15.48 +/- 1.00 3.289% * 3.8908% (0.28 0.02 0.02) = 2.100% QB LYS+ 106 - HB2 CYS 21 14.77 +/- 0.54 4.151% * 2.7693% (0.20 0.02 0.02) = 1.886% HB ILE 103 - HB2 CYS 21 17.48 +/- 0.43 1.505% * 7.3624% (0.53 0.02 0.02) = 1.819% QB LYS+ 66 - HB2 CYS 21 17.10 +/- 0.40 1.722% * 6.2738% (0.45 0.02 0.02) = 1.773% HB3 ASP- 105 - HB2 CYS 21 17.19 +/- 0.45 1.669% * 6.2738% (0.45 0.02 0.02) = 1.718% HB3 PRO 52 - HB2 CYS 21 19.63 +/- 0.48 0.756% * 13.7167% (0.98 0.02 0.02) = 1.702% HG2 PRO 93 - HB2 CYS 21 16.39 +/- 0.57 2.282% * 3.1155% (0.22 0.02 0.02) = 1.166% HG3 PRO 68 - HB2 CYS 21 19.97 +/- 0.65 0.688% * 7.9226% (0.57 0.02 0.02) = 0.895% HG2 ARG+ 54 - HB2 CYS 21 21.34 +/- 0.41 0.460% * 6.8115% (0.49 0.02 0.02) = 0.514% HG LEU 123 - HB2 CYS 21 24.05 +/- 0.70 0.226% * 13.7167% (0.98 0.02 0.02) = 0.509% Distance limit 3.82 A violated in 20 structures by 5.12 A, eliminated. Peak unassigned. Peak 2353 (0.57, 3.08, 28.30 ppm): 9 chemical-shift based assignments, quality = 0.772, support = 1.21, residual support = 2.69: QD1 LEU 73 - HB2 CYS 21 3.63 +/- 0.11 59.468% * 85.7798% (0.80 1.25 2.83) = 95.123% kept QD1 LEU 80 - HB2 CYS 21 4.80 +/- 1.61 30.279% * 8.4023% (0.22 0.44 0.02) = 4.744% kept QD2 LEU 80 - HB2 CYS 21 5.28 +/- 0.71 9.010% * 0.7027% (0.41 0.02 0.02) = 0.118% QG2 VAL 41 - HB2 CYS 21 7.38 +/- 0.37 0.872% * 0.6415% (0.38 0.02 0.02) = 0.010% QD2 LEU 98 - HB2 CYS 21 8.92 +/- 0.79 0.291% * 0.3805% (0.22 0.02 0.02) = 0.002% QD1 LEU 63 - HB2 CYS 21 12.41 +/- 0.65 0.041% * 1.3686% (0.80 0.02 0.02) = 0.001% QD2 LEU 63 - HB2 CYS 21 14.07 +/- 0.73 0.020% * 1.5778% (0.92 0.02 0.02) = 0.001% QD2 LEU 115 - HB2 CYS 21 16.64 +/- 0.71 0.007% * 0.7663% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 CYS 21 15.15 +/- 0.34 0.011% * 0.3805% (0.22 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2354 (4.60, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 2.74, residual support = 28.8: O T HA CYS 21 - HB2 CYS 21 2.96 +/- 0.10 99.988% * 97.7483% (0.92 2.74 28.80) = 100.000% kept HA CYS 50 - HB2 CYS 21 15.55 +/- 0.39 0.005% * 0.4370% (0.57 0.02 0.02) = 0.000% HA LYS+ 102 - HB2 CYS 21 17.90 +/- 0.53 0.002% * 0.7566% (0.98 0.02 0.02) = 0.000% HA1 GLY 109 - HB2 CYS 21 17.02 +/- 1.03 0.003% * 0.4682% (0.61 0.02 0.02) = 0.000% HA TRP 49 - HB2 CYS 21 18.32 +/- 0.53 0.002% * 0.5899% (0.76 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.776, support = 3.0, residual support = 5.59: HD2 HIS 22 - HB2 CYS 21 5.10 +/- 0.83 37.371% * 72.9758% (0.92 3.50 6.47) = 63.024% kept HN THR 23 - HB2 CYS 21 4.45 +/- 0.29 62.391% * 25.6442% (0.53 2.16 4.08) = 36.974% kept QE PHE 95 - HB2 CYS 21 12.16 +/- 0.43 0.146% * 0.2199% (0.49 0.02 0.02) = 0.001% HD1 TRP 49 - HB2 CYS 21 16.62 +/- 0.68 0.022% * 0.4477% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB2 CYS 21 16.43 +/- 0.50 0.024% * 0.4051% (0.90 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 CYS 21 15.44 +/- 1.18 0.039% * 0.2377% (0.53 0.02 0.02) = 0.000% QD PHE 55 - HB2 CYS 21 20.34 +/- 0.31 0.007% * 0.0697% (0.15 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.03 A, kept. Peak 2356 (7.93, 3.08, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 3.39, residual support = 28.8: O HN CYS 21 - HB2 CYS 21 2.51 +/- 0.20 99.979% * 99.0031% (0.95 3.39 28.80) = 100.000% kept HN LYS+ 33 - HB2 CYS 21 11.30 +/- 0.50 0.013% * 0.3740% (0.61 0.02 0.02) = 0.000% HN ILE 89 - HB2 CYS 21 13.24 +/- 0.37 0.005% * 0.1903% (0.31 0.02 0.02) = 0.000% HN SER 37 - HB2 CYS 21 15.74 +/- 0.48 0.002% * 0.1080% (0.18 0.02 0.02) = 0.000% HN ILE 119 - HB2 CYS 21 20.69 +/- 0.45 0.000% * 0.3245% (0.53 0.02 0.02) = 0.000% Distance limit 3.48 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 = 0.297, support = 0.0179, residual support = 0.0179: QB LYS+ 33 - HB3 CYS 21 9.81 +/- 0.62 48.723% * 4.7734% (0.23 0.02 0.02) = 40.421% kept HB VAL 41 - HB3 CYS 21 11.18 +/- 0.82 22.898% * 9.0526% (0.44 0.02 0.02) = 36.025% kept QB LYS+ 81 - HB3 CYS 21 12.15 +/- 0.60 14.131% * 3.1155% (0.15 0.02 0.02) = 7.651% kept HG12 ILE 103 - HB3 CYS 21 15.69 +/- 0.49 2.893% * 11.2053% (0.55 0.02 0.02) = 5.635% kept HB3 GLN 90 - HB3 CYS 21 16.39 +/- 1.13 2.391% * 3.8908% (0.19 0.02 0.02) = 1.617% HB ILE 103 - HB3 CYS 21 18.21 +/- 0.45 1.187% * 7.3624% (0.36 0.02 0.02) = 1.518% QB LYS+ 106 - HB3 CYS 21 15.86 +/- 0.54 2.716% * 2.7693% (0.14 0.02 0.02) = 1.307% QB LYS+ 66 - HB3 CYS 21 18.23 +/- 0.37 1.173% * 6.2738% (0.31 0.02 0.02) = 1.279% HB3 ASP- 105 - HB3 CYS 21 18.43 +/- 0.43 1.101% * 6.2738% (0.31 0.02 0.02) = 1.200% HB3 PRO 52 - HB3 CYS 21 21.19 +/- 0.48 0.480% * 13.7167% (0.67 0.02 0.02) = 1.145% HG3 PRO 68 - HB3 CYS 21 20.73 +/- 0.58 0.545% * 7.9226% (0.39 0.02 0.02) = 0.751% HG2 PRO 93 - HB3 CYS 21 18.04 +/- 0.58 1.292% * 3.1155% (0.15 0.02 0.02) = 0.700% HG LEU 123 - HB3 CYS 21 25.43 +/- 0.69 0.162% * 13.7167% (0.67 0.02 0.02) = 0.387% HG2 ARG+ 54 - HB3 CYS 21 22.86 +/- 0.44 0.307% * 6.8115% (0.33 0.02 0.02) = 0.364% Distance limit 3.89 A violated in 20 structures by 4.95 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 = 2.74: QG2 THR 26 - HB3 CYS 21 2.23 +/- 0.41 99.899% * 95.4718% (0.60 2.00 2.74) = 99.999% kept HB2 LYS+ 74 - HB3 CYS 21 7.69 +/- 0.29 0.098% * 1.0982% (0.69 0.02 7.79) = 0.001% HG2 LYS+ 65 - HB3 CYS 21 17.10 +/- 1.48 0.001% * 0.8813% (0.55 0.02 0.02) = 0.000% HB3 LEU 40 - HB3 CYS 21 15.94 +/- 0.65 0.001% * 0.6231% (0.39 0.02 0.02) = 0.000% QD LYS+ 66 - HB3 CYS 21 20.07 +/- 0.47 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% HD2 LYS+ 121 - HB3 CYS 21 23.39 +/- 0.79 0.000% * 0.7992% (0.50 0.02 0.02) = 0.000% HG LEU 115 - HB3 CYS 21 21.63 +/- 1.17 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% QB ALA 120 - HB3 CYS 21 22.20 +/- 0.37 0.000% * 0.3754% (0.23 0.02 0.02) = 0.000% Distance limit 4.10 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 = 0.538, support = 1.21, residual support = 2.71: QD1 LEU 73 - HB3 CYS 21 3.91 +/- 0.09 49.345% * 83.8950% (0.55 1.25 2.83) = 95.800% kept QD2 LEU 80 - HB3 CYS 21 5.00 +/- 0.73 15.679% * 10.7301% (0.28 0.31 0.02) = 3.893% kept QD1 LEU 80 - HB3 CYS 21 4.82 +/- 1.55 33.850% * 0.3722% (0.15 0.02 0.02) = 0.292% QG2 VAL 41 - HB3 CYS 21 7.79 +/- 0.36 0.822% * 0.6274% (0.26 0.02 0.02) = 0.012% QD2 LEU 98 - HB3 CYS 21 9.58 +/- 0.80 0.242% * 0.3722% (0.15 0.02 0.02) = 0.002% QD1 LEU 63 - HB3 CYS 21 13.67 +/- 0.61 0.029% * 1.3385% (0.55 0.02 0.02) = 0.001% QD2 LEU 63 - HB3 CYS 21 15.23 +/- 0.70 0.015% * 1.5431% (0.63 0.02 0.02) = 0.001% QD1 LEU 104 - HB3 CYS 21 15.80 +/- 0.36 0.011% * 0.3722% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 CYS 21 18.01 +/- 0.69 0.005% * 0.7494% (0.31 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2361 (7.93, 2.60, 28.30 ppm): 5 chemical-shift based assignments, quality = 0.65, support = 3.32, residual support = 28.8: O HN CYS 21 - HB3 CYS 21 3.62 +/- 0.15 99.782% * 98.9812% (0.65 3.32 28.80) = 99.999% kept HN LYS+ 33 - HB3 CYS 21 10.57 +/- 0.60 0.169% * 0.3823% (0.42 0.02 0.02) = 0.001% HN ILE 89 - HB3 CYS 21 14.14 +/- 0.48 0.030% * 0.1945% (0.21 0.02 0.02) = 0.000% HN SER 37 - HB3 CYS 21 15.39 +/- 0.57 0.017% * 0.1104% (0.12 0.02 0.02) = 0.000% HN ILE 119 - HB3 CYS 21 22.22 +/- 0.43 0.002% * 0.3316% (0.36 0.02 0.02) = 0.000% Distance limit 3.80 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 3.93 +/- 0.21 99.486% * 88.5691% (0.52 0.75 1.50) = 99.987% kept HD1 TRP 87 - HB3 CYS 21 10.31 +/- 0.41 0.325% * 2.8534% (0.63 0.02 0.02) = 0.011% HN THR 39 - HB3 CYS 21 15.43 +/- 0.44 0.030% * 2.9240% (0.65 0.02 0.02) = 0.001% HN GLU- 36 - HB3 CYS 21 14.95 +/- 0.64 0.037% * 1.7500% (0.39 0.02 0.02) = 0.001% HN ALA 61 - HB3 CYS 21 15.55 +/- 0.30 0.027% * 1.0544% (0.23 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 CYS 21 13.59 +/- 0.40 0.062% * 0.4183% (0.09 0.02 0.02) = 0.000% HN ALA 91 - HB3 CYS 21 16.66 +/- 0.68 0.018% * 1.2708% (0.28 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 CYS 21 17.52 +/- 1.30 0.015% * 1.1601% (0.26 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.02 A, kept. Peak 2363 (7.35, 2.60, 28.30 ppm): 7 chemical-shift based assignments, quality = 0.445, support = 2.61, residual support = 4.81: HN THR 23 - HB3 CYS 21 3.52 +/- 0.47 89.429% * 20.7384% (0.36 1.93 4.08) = 69.366% kept HD2 HIS 22 - HB3 CYS 21 5.35 +/- 0.55 10.498% * 78.0163% (0.63 4.15 6.47) = 30.634% kept QE PHE 95 - HB3 CYS 21 13.74 +/- 0.41 0.032% * 0.1984% (0.33 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 CYS 21 14.91 +/- 1.18 0.025% * 0.2145% (0.36 0.02 0.02) = 0.000% HN LEU 67 - HB3 CYS 21 17.55 +/- 0.46 0.008% * 0.3656% (0.62 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 CYS 21 17.83 +/- 0.73 0.007% * 0.4040% (0.68 0.02 0.02) = 0.000% QD PHE 55 - HB3 CYS 21 21.85 +/- 0.30 0.002% * 0.0629% (0.11 0.02 0.02) = 0.000% Distance limit 4.18 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 = 2.5, residual support = 28.8: O T HA CYS 21 - HB3 CYS 21 2.35 +/- 0.11 99.998% * 97.5382% (0.63 2.50 28.80) = 100.000% kept HA LYS+ 102 - HB3 CYS 21 18.31 +/- 0.52 0.000% * 0.8272% (0.67 0.02 0.02) = 0.000% HA CYS 50 - HB3 CYS 21 16.98 +/- 0.41 0.001% * 0.4778% (0.39 0.02 0.02) = 0.000% HA1 GLY 109 - HB3 CYS 21 18.57 +/- 1.03 0.000% * 0.5119% (0.42 0.02 0.02) = 0.000% HA TRP 49 - HB3 CYS 21 19.47 +/- 0.56 0.000% * 0.6449% (0.52 0.02 0.02) = 0.000% Distance limit 3.58 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 = 0.652, support = 3.21, residual support = 30.7: O HD2 HIS 22 - HB2 HIS 22 3.77 +/- 0.16 75.230% * 45.9340% (0.74 2.50 33.64) = 72.567% kept HN THR 23 - HB2 HIS 22 4.55 +/- 0.03 24.717% * 52.8522% (0.42 5.06 22.97) = 27.433% kept HD1 TRP 49 - HB2 HIS 22 14.20 +/- 1.49 0.031% * 0.3938% (0.79 0.02 0.02) = 0.000% QE PHE 95 - HB2 HIS 22 15.59 +/- 0.91 0.016% * 0.1934% (0.39 0.02 0.02) = 0.000% HN LEU 67 - HB2 HIS 22 22.26 +/- 0.49 0.002% * 0.3563% (0.72 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 HIS 22 21.33 +/- 1.11 0.002% * 0.2090% (0.42 0.02 0.02) = 0.000% QD PHE 55 - HB2 HIS 22 21.76 +/- 1.04 0.002% * 0.0613% (0.12 0.02 0.02) = 0.000% Distance limit 4.06 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 = 0.854, support = 3.42, residual support = 32.4: O HD2 HIS 22 - HB3 HIS 22 3.45 +/- 0.43 71.372% * 73.9264% (0.95 3.12 33.64) = 88.118% kept HN THR 23 - HB3 HIS 22 4.06 +/- 0.17 28.606% * 24.8717% (0.18 5.67 22.97) = 11.882% kept HD1 TRP 49 - HB3 HIS 22 15.70 +/- 1.40 0.011% * 0.4184% (0.84 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 HIS 22 20.68 +/- 1.13 0.002% * 0.4624% (0.92 0.02 0.02) = 0.000% QE PHE 95 - HB3 HIS 22 16.15 +/- 0.75 0.008% * 0.0773% (0.15 0.02 0.02) = 0.000% HN LEU 67 - HB3 HIS 22 21.90 +/- 0.48 0.001% * 0.2438% (0.49 0.02 0.02) = 0.000% Distance limit 3.86 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 = 23.0: QG2 THR 23 - HB3 HIS 22 3.51 +/- 0.25 99.841% * 96.0060% (0.34 3.34 22.97) = 99.997% kept QG2 THR 77 - HB3 HIS 22 10.82 +/- 0.95 0.148% * 1.6699% (0.99 0.02 0.02) = 0.003% QB ALA 88 - HB3 HIS 22 17.04 +/- 0.68 0.009% * 1.2234% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 HIS 22 23.76 +/- 0.69 0.001% * 0.4684% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 HIS 22 25.11 +/- 0.48 0.001% * 0.6323% (0.38 0.02 0.02) = 0.000% Distance limit 3.93 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 3.85 +/- 0.12 98.190% * 98.4504% (0.38 3.20 12.67) = 99.971% kept QD PHE 95 - HB THR 46 7.53 +/- 0.27 1.810% * 1.5496% (0.95 0.02 0.02) = 0.029% Distance limit 4.20 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 2.91 +/- 0.18 99.618% * 97.9705% (0.87 3.25 34.52) = 99.998% kept HN LYS+ 74 - HB THR 46 7.86 +/- 0.36 0.266% * 0.6814% (0.98 0.02 0.02) = 0.002% HN MET 92 - HB THR 46 9.30 +/- 0.44 0.110% * 0.4775% (0.69 0.02 0.02) = 0.001% HN LYS+ 112 - HB THR 46 15.02 +/- 0.37 0.006% * 0.3657% (0.53 0.02 0.02) = 0.000% HN MET 11 - HB THR 46 29.25 +/- 2.32 0.000% * 0.5048% (0.73 0.02 0.02) = 0.000% Distance limit 3.68 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 = 0.323, support = 0.0193, residual support = 0.0193: HB3 LEU 80 - HB2 HIS 22 6.52 +/- 1.75 86.367% * 5.4086% (0.20 0.02 0.02) = 67.221% kept QG2 THR 77 - HB2 HIS 22 9.65 +/- 1.13 11.810% * 17.3685% (0.64 0.02 0.02) = 29.517% kept QB ALA 88 - HB2 HIS 22 16.19 +/- 0.93 0.565% * 21.6906% (0.80 0.02 0.02) = 1.765% HB2 LEU 31 - HB2 HIS 22 15.56 +/- 0.48 0.915% * 8.1407% (0.30 0.02 0.02) = 1.072% HG2 LYS+ 99 - HB2 HIS 22 24.16 +/- 0.71 0.063% * 15.7506% (0.58 0.02 0.02) = 0.143% HG2 LYS+ 38 - HB2 HIS 22 25.87 +/- 0.52 0.045% * 18.1176% (0.67 0.02 0.02) = 0.116% T HB2 LEU 63 - HB2 HIS 22 19.73 +/- 0.88 0.191% * 3.7987% (0.14 0.02 0.02) = 0.104% HG2 LYS+ 111 - HB2 HIS 22 24.88 +/- 1.67 0.045% * 9.7246% (0.36 0.02 0.02) = 0.062% Distance limit 4.00 A violated in 17 structures by 2.38 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 = 13.9: O HN CYS 21 - HA ALA 20 2.20 +/- 0.00 99.997% * 98.8188% (0.95 2.86 13.89) = 100.000% kept HN LYS+ 33 - HA ALA 20 14.32 +/- 0.48 0.001% * 0.4432% (0.61 0.02 0.02) = 0.000% HN ILE 89 - HA ALA 20 15.89 +/- 0.30 0.001% * 0.2256% (0.31 0.02 0.02) = 0.000% HN ILE 119 - HA ALA 20 20.24 +/- 0.35 0.000% * 0.3845% (0.53 0.02 0.02) = 0.000% HN SER 37 - HA ALA 20 18.19 +/- 0.38 0.000% * 0.1280% (0.18 0.02 0.02) = 0.000% Distance limit 3.03 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 8.09 +/- 0.34 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 3.24 A violated in 20 structures by 4.86 A, eliminated. Peak unassigned. Peak 2374 (2.40, 4.68, 56.96 ppm): 5 chemical-shift based assignments, quality = 0.57, support = 0.0199, residual support = 0.0199: QG GLU- 79 - HA HIS 22 3.81 +/- 0.97 99.166% * 18.5628% (0.57 0.02 0.02) = 99.327% kept HB3 PHE 45 - HA HIS 22 9.85 +/- 0.87 0.751% * 13.7211% (0.42 0.02 0.02) = 0.556% QG GLN 32 - HA HIS 22 14.73 +/- 1.14 0.062% * 27.4474% (0.85 0.02 0.02) = 0.093% HB VAL 107 - HA HIS 22 18.90 +/- 0.97 0.013% * 26.5475% (0.82 0.02 0.02) = 0.019% QE LYS+ 112 - HA HIS 22 20.67 +/- 1.27 0.008% * 13.7211% (0.42 0.02 0.02) = 0.006% Distance limit 3.35 A violated in 13 structures by 0.71 A, eliminated. Peak unassigned. Peak 2375 (1.67, 4.68, 56.96 ppm): 12 chemical-shift based assignments, quality = 0.617, support = 0.0194, residual support = 0.0194: HB VAL 83 - HA HIS 22 7.95 +/- 0.81 48.373% * 10.9951% (0.76 0.02 0.02) = 74.188% kept T HB2 LEU 73 - HA HIS 22 8.46 +/- 0.59 32.917% * 3.8178% (0.26 0.02 0.02) = 17.529% kept HD2 LYS+ 74 - HA HIS 22 9.51 +/- 0.68 16.302% * 2.4048% (0.17 0.02 0.02) = 5.468% kept HG3 PRO 93 - HA HIS 22 15.88 +/- 1.03 0.764% * 11.4693% (0.79 0.02 0.02) = 1.223% QD LYS+ 65 - HA HIS 22 18.30 +/- 1.24 0.377% * 9.9709% (0.69 0.02 0.02) = 0.525% HB3 MET 92 - HA HIS 22 17.01 +/- 1.24 0.535% * 5.6451% (0.39 0.02 0.02) = 0.421% QD LYS+ 102 - HA HIS 22 21.60 +/- 1.10 0.122% * 13.2516% (0.91 0.02 0.02) = 0.225% QD LYS+ 38 - HA HIS 22 22.99 +/- 0.59 0.083% * 12.6755% (0.87 0.02 0.02) = 0.147% QD LYS+ 106 - HA HIS 22 17.91 +/- 1.61 0.400% * 2.1187% (0.15 0.02 0.02) = 0.118% HB2 LYS+ 121 - HA HIS 22 24.79 +/- 0.70 0.052% * 9.4321% (0.65 0.02 0.02) = 0.069% HD2 LYS+ 111 - HA HIS 22 24.92 +/- 1.54 0.053% * 7.2243% (0.50 0.02 0.02) = 0.053% HB2 LEU 123 - HA HIS 22 28.89 +/- 0.75 0.021% * 10.9951% (0.76 0.02 0.02) = 0.033% Distance limit 3.51 A violated in 20 structures by 3.50 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 10.79 +/- 0.25 97.821% * 67.5049% (0.39 0.02 0.02) = 98.939% kept HN LEU 40 - HA HIS 22 20.37 +/- 0.43 2.179% * 32.4951% (0.19 0.02 0.02) = 1.061% Distance limit 3.64 A violated in 20 structures by 7.15 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 = 4.43, residual support = 17.4: O HN VAL 24 - HA THR 23 2.25 +/- 0.08 100.000% *100.0000% (0.64 4.43 17.36) = 100.000% kept Distance limit 3.20 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 = 0.726, support = 4.79, residual support = 18.8: HN THR 23 - QG2 THR 23 3.18 +/- 0.64 93.975% * 96.7768% (0.73 4.79 18.85) = 99.982% kept HD2 HIS 22 - QG2 THR 23 5.74 +/- 0.54 3.363% * 0.4255% (0.76 0.02 22.97) = 0.016% HD1 TRP 49 - QB ALA 91 7.84 +/- 1.25 1.255% * 0.0525% (0.09 0.02 0.02) = 0.001% HN LEU 67 - QG2 THR 39 8.21 +/- 0.30 0.477% * 0.1229% (0.22 0.02 0.02) = 0.001% HE3 TRP 27 - QG2 THR 23 8.40 +/- 0.84 0.322% * 0.1240% (0.22 0.02 2.00) = 0.000% QE PHE 95 - QB ALA 91 10.02 +/- 0.65 0.175% * 0.0402% (0.07 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 23 15.66 +/- 0.96 0.011% * 0.4993% (0.90 0.02 0.02) = 0.000% HD21 ASN 35 - QG2 THR 39 10.43 +/- 0.36 0.113% * 0.0423% (0.08 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 23 15.58 +/- 0.60 0.009% * 0.3824% (0.69 0.02 0.02) = 0.000% HE3 TRP 27 - QG2 THR 39 10.72 +/- 0.60 0.097% * 0.0276% (0.05 0.02 0.02) = 0.000% QE PHE 95 - QG2 THR 39 13.25 +/- 0.41 0.028% * 0.0851% (0.15 0.02 0.02) = 0.000% HD21 ASN 35 - QG2 THR 23 15.64 +/- 1.19 0.009% * 0.1899% (0.34 0.02 0.02) = 0.000% QD PHE 55 - QB ALA 91 11.17 +/- 0.84 0.098% * 0.0163% (0.03 0.02 0.02) = 0.000% HN LEU 67 - QG2 THR 23 20.10 +/- 0.98 0.002% * 0.5518% (0.99 0.02 0.02) = 0.000% HN THR 23 - QG2 THR 39 15.55 +/- 0.48 0.010% * 0.0900% (0.16 0.02 0.02) = 0.000% HD2 HIS 22 - QG2 THR 39 15.81 +/- 0.72 0.010% * 0.0947% (0.17 0.02 0.02) = 0.000% HD2 HIS 22 - QB ALA 91 15.18 +/- 1.61 0.015% * 0.0447% (0.08 0.02 0.02) = 0.000% HN THR 23 - QB ALA 91 15.43 +/- 0.67 0.012% * 0.0425% (0.08 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 23 21.33 +/- 0.50 0.001% * 0.1548% (0.28 0.02 0.02) = 0.000% HE3 TRP 27 - QB ALA 91 15.21 +/- 0.47 0.012% * 0.0130% (0.02 0.02 0.02) = 0.000% HN LEU 67 - QB ALA 91 21.12 +/- 0.63 0.002% * 0.0580% (0.10 0.02 0.02) = 0.000% HD1 TRP 49 - QG2 THR 39 23.66 +/- 0.41 0.001% * 0.1112% (0.20 0.02 0.02) = 0.000% QD PHE 55 - QG2 THR 39 20.20 +/- 0.47 0.002% * 0.0345% (0.06 0.02 0.02) = 0.000% HD21 ASN 35 - QB ALA 91 22.59 +/- 1.32 0.001% * 0.0200% (0.04 0.02 0.02) = 0.000% Distance limit 4.28 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 = 1.84, residual support = 10.8: HB3 ASP- 86 - HA VAL 83 3.35 +/- 0.44 99.892% * 91.4944% (0.34 1.84 10.83) = 99.997% kept HG3 MET 96 - HA VAL 83 11.45 +/- 0.78 0.084% * 2.9229% (1.00 0.02 0.02) = 0.003% HG2 GLU- 29 - HA VAL 83 14.41 +/- 0.60 0.021% * 0.6507% (0.22 0.02 0.02) = 0.000% HG2 GLU- 36 - HA VAL 83 20.77 +/- 0.81 0.002% * 2.6982% (0.92 0.02 0.02) = 0.000% HB3 ASP- 62 - HA VAL 83 25.39 +/- 0.44 0.001% * 2.2338% (0.76 0.02 0.02) = 0.000% Distance limit 4.04 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 = 10.8: T HB2 ASP- 86 - HA VAL 83 2.64 +/- 0.28 99.954% * 96.7689% (0.98 2.25 10.83) = 100.000% kept HB2 ASN 28 - HA VAL 83 10.29 +/- 0.46 0.034% * 0.7870% (0.90 0.02 1.05) = 0.000% HB2 ASP- 78 - HA VAL 83 13.25 +/- 0.29 0.007% * 0.2440% (0.28 0.02 0.02) = 0.000% HB2 ASN 35 - HA VAL 83 15.82 +/- 0.82 0.003% * 0.6372% (0.73 0.02 0.02) = 0.000% QE LYS+ 33 - HA VAL 83 16.93 +/- 1.54 0.002% * 0.7027% (0.80 0.02 0.02) = 0.000% QE LYS+ 65 - HA VAL 83 23.74 +/- 1.11 0.000% * 0.8602% (0.98 0.02 0.02) = 0.000% Distance limit 3.42 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 = 86.6: O HN VAL 83 - HA VAL 83 2.84 +/- 0.01 99.997% * 98.9840% (0.57 4.74 86.56) = 100.000% kept HN CYS 50 - HA VAL 83 18.70 +/- 0.52 0.001% * 0.7125% (0.97 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 83 18.50 +/- 0.54 0.001% * 0.3035% (0.41 0.02 0.02) = 0.000% Distance limit 3.63 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 = 10.8: HN ASP- 86 - HA VAL 83 3.16 +/- 0.07 99.912% * 97.0740% (0.95 2.25 10.83) = 99.999% kept HN GLN 30 - HA VAL 83 12.32 +/- 0.63 0.030% * 0.8941% (0.98 0.02 0.02) = 0.000% HN GLU- 29 - HA VAL 83 11.29 +/- 0.50 0.050% * 0.5164% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HA VAL 83 15.78 +/- 0.68 0.007% * 0.4090% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HA VAL 83 22.19 +/- 2.94 0.001% * 0.4799% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HA VAL 83 25.36 +/- 1.69 0.000% * 0.6266% (0.69 0.02 0.02) = 0.000% Distance limit 4.01 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 = 0.726, support = 4.31, residual support = 18.9: HD1 TRP 87 - HA VAL 83 3.64 +/- 0.14 98.699% * 97.6674% (0.73 4.31 18.90) = 99.996% kept HN TRP 27 - HA VAL 83 9.15 +/- 0.56 0.434% * 0.5899% (0.95 0.02 5.45) = 0.003% HE3 TRP 87 - HA VAL 83 8.24 +/- 0.20 0.752% * 0.1734% (0.28 0.02 18.90) = 0.001% HN ALA 91 - HA VAL 83 11.85 +/- 0.39 0.087% * 0.4034% (0.65 0.02 0.02) = 0.000% HN THR 39 - HA VAL 83 19.81 +/- 0.63 0.004% * 0.4766% (0.76 0.02 0.02) = 0.000% HN LYS+ 102 - HA VAL 83 16.10 +/- 1.10 0.015% * 0.1234% (0.20 0.02 0.02) = 0.000% HN GLU- 36 - HA VAL 83 18.63 +/- 0.74 0.006% * 0.2127% (0.34 0.02 0.02) = 0.000% HN ALA 61 - HA VAL 83 21.27 +/- 0.52 0.003% * 0.3531% (0.57 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.01 A, kept. Peak 2386 (0.57, 3.77, 66.14 ppm): 9 chemical-shift based assignments, quality = 0.399, support = 2.18, residual support = 9.57: QD2 LEU 80 - HA VAL 24 2.41 +/- 0.43 82.209% * 70.6321% (0.41 2.24 9.57) = 93.365% kept QD1 LEU 80 - HA VAL 24 3.49 +/- 0.89 17.507% * 23.5533% (0.22 1.38 9.57) = 6.630% kept QD1 LEU 73 - HA VAL 24 6.96 +/- 0.44 0.219% * 1.2274% (0.80 0.02 0.02) = 0.004% QG2 VAL 41 - HA VAL 24 9.19 +/- 0.31 0.036% * 0.5753% (0.38 0.02 0.02) = 0.000% QD2 LEU 98 - HA VAL 24 9.93 +/- 0.90 0.026% * 0.3412% (0.22 0.02 0.02) = 0.000% QD1 LEU 63 - HA VAL 24 16.41 +/- 0.82 0.001% * 1.2274% (0.80 0.02 0.02) = 0.000% QD2 LEU 63 - HA VAL 24 18.16 +/- 0.95 0.001% * 1.4149% (0.92 0.02 0.02) = 0.000% QD1 LEU 104 - HA VAL 24 17.02 +/- 0.43 0.001% * 0.3412% (0.22 0.02 0.02) = 0.000% QD2 LEU 115 - HA VAL 24 20.40 +/- 0.71 0.000% * 0.6872% (0.45 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 2387 (2.11, 3.77, 66.14 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 3.97, residual support = 63.5: O T HB VAL 24 - HA VAL 24 2.75 +/- 0.31 99.964% * 98.4936% (1.00 3.97 63.49) = 100.000% kept QB GLN 32 - HA VAL 24 10.75 +/- 0.35 0.033% * 0.4920% (0.99 0.02 0.02) = 0.000% HG3 GLU- 100 - HA VAL 24 19.20 +/- 0.76 0.001% * 0.4306% (0.87 0.02 0.02) = 0.000% T HB2 PRO 68 - HA VAL 24 24.46 +/- 1.00 0.000% * 0.4306% (0.87 0.02 0.02) = 0.000% HG3 PRO 52 - HA VAL 24 19.77 +/- 0.47 0.001% * 0.0766% (0.15 0.02 0.02) = 0.000% HG2 PRO 58 - HA VAL 24 24.95 +/- 0.42 0.000% * 0.0766% (0.15 0.02 0.02) = 0.000% Distance limit 3.42 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 = 24.5: T HB3 TRP 27 - HA VAL 24 3.33 +/- 0.08 99.974% * 98.1491% (1.00 3.00 24.54) = 100.000% kept QE LYS+ 106 - HA VAL 24 16.22 +/- 1.89 0.011% * 0.4242% (0.65 0.02 0.02) = 0.000% HB2 PHE 97 - HA VAL 24 17.77 +/- 0.47 0.004% * 0.6500% (0.99 0.02 0.02) = 0.000% HB3 PHE 60 - HA VAL 24 17.50 +/- 0.50 0.005% * 0.2940% (0.45 0.02 0.02) = 0.000% QE LYS+ 99 - HA VAL 24 17.81 +/- 0.41 0.004% * 0.3192% (0.49 0.02 0.02) = 0.000% QE LYS+ 38 - HA VAL 24 20.13 +/- 0.62 0.002% * 0.1635% (0.25 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2389 (9.22, 3.77, 66.14 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.04, residual support = 63.5: O HN VAL 24 - HA VAL 24 2.79 +/- 0.05 100.000% *100.0000% (0.97 4.04 63.49) = 100.000% kept Distance limit 3.46 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 = 0.842, support = 5.63, residual support = 33.2: O HN GLU- 25 - HA VAL 24 3.60 +/- 0.03 68.554% * 63.7349% (0.92 5.64 38.44) = 79.442% kept HN ASN 28 - HA VAL 24 4.11 +/- 0.10 31.378% * 36.0335% (0.53 5.60 12.94) = 20.557% kept HN ASP- 44 - HA VAL 24 11.50 +/- 0.53 0.068% * 0.2315% (0.95 0.02 0.02) = 0.000% Distance limit 3.72 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 = 24.5: HN TRP 27 - HA VAL 24 3.26 +/- 0.08 99.200% * 94.7927% (0.45 3.12 24.54) = 99.989% kept HD1 TRP 87 - HA VAL 24 7.36 +/- 0.24 0.773% * 1.3454% (0.99 0.02 0.02) = 0.011% HN GLU- 36 - HA VAL 24 15.98 +/- 0.19 0.007% * 1.1775% (0.87 0.02 0.02) = 0.000% HN THR 39 - HA VAL 24 17.65 +/- 0.26 0.004% * 1.3305% (0.98 0.02 0.02) = 0.000% HN LYS+ 102 - HA VAL 24 17.20 +/- 1.28 0.005% * 0.9324% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HA VAL 24 15.38 +/- 0.61 0.009% * 0.2377% (0.18 0.02 0.02) = 0.000% HN ALA 61 - HA VAL 24 19.85 +/- 0.50 0.002% * 0.1837% (0.14 0.02 0.02) = 0.000% Distance limit 3.68 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 = 3.38, residual support = 63.5: O T QG1 VAL 24 - HB VAL 24 2.12 +/- 0.02 99.990% * 96.9082% (0.98 3.38 63.49) = 100.000% kept HB3 LEU 31 - HB VAL 24 11.59 +/- 0.41 0.004% * 0.3315% (0.57 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 11.73 +/- 0.29 0.003% * 0.0792% (0.14 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 14.94 +/- 1.04 0.001% * 0.1822% (0.31 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 16.42 +/- 0.62 0.000% * 0.2515% (0.43 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 19.14 +/- 0.80 0.000% * 0.4251% (0.73 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 15.62 +/- 1.54 0.001% * 0.0469% (0.08 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 19.63 +/- 0.73 0.000% * 0.1961% (0.33 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 22.36 +/- 1.86 0.000% * 0.3463% (0.59 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 22.75 +/- 1.12 0.000% * 0.3395% (0.58 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 25.66 +/- 0.96 0.000% * 0.3080% (0.53 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 29.58 +/- 1.71 0.000% * 0.5855% (1.00 0.02 0.02) = 0.000% Distance limit 3.00 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 = 63.5: O QG2 VAL 24 - HB VAL 24 2.12 +/- 0.01 99.996% * 97.9930% (1.00 3.46 63.49) = 100.000% kept HG LEU 63 - HB2 PRO 68 12.07 +/- 0.94 0.003% * 0.3293% (0.58 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 16.42 +/- 0.62 0.000% * 0.0748% (0.13 0.02 0.02) = 0.000% HG LEU 63 - HB VAL 24 23.88 +/- 1.30 0.000% * 0.5566% (0.98 0.02 0.02) = 0.000% QG2 VAL 24 - HB2 PRO 68 22.08 +/- 0.78 0.000% * 0.3352% (0.59 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 19.14 +/- 0.80 0.000% * 0.1264% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB2 PRO 68 23.91 +/- 1.14 0.000% * 0.2173% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 112 - HB VAL 24 29.02 +/- 1.45 0.000% * 0.3674% (0.65 0.02 0.02) = 0.000% Distance limit 3.20 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 = 0.837, support = 1.84, residual support = 5.91: QG1 VAL 83 - HB VAL 24 3.01 +/- 0.77 62.380% * 40.5959% (0.87 1.50 2.89) = 54.761% kept QD2 LEU 80 - HB VAL 24 3.37 +/- 0.82 37.352% * 56.0067% (0.80 2.24 9.57) = 45.238% kept QD1 LEU 73 - HB VAL 24 9.16 +/- 0.46 0.131% * 0.2565% (0.41 0.02 0.02) = 0.001% QD1 LEU 63 - HB2 PRO 68 11.13 +/- 0.62 0.056% * 0.1517% (0.24 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 PRO 68 12.55 +/- 1.25 0.023% * 0.3562% (0.57 0.02 0.02) = 0.000% QG2 ILE 89 - HB VAL 24 11.53 +/- 1.01 0.026% * 0.1556% (0.25 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 PRO 68 13.44 +/- 0.72 0.016% * 0.1517% (0.24 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 PRO 68 15.09 +/- 0.81 0.008% * 0.2821% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HB VAL 24 18.81 +/- 0.61 0.002% * 0.6022% (0.97 0.02 0.02) = 0.000% QD1 LEU 63 - HB VAL 24 18.41 +/- 1.00 0.002% * 0.2565% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 PRO 68 20.88 +/- 1.03 0.001% * 0.2956% (0.47 0.02 0.02) = 0.000% QD2 LEU 115 - HB VAL 24 22.22 +/- 1.08 0.001% * 0.4769% (0.76 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 PRO 68 21.71 +/- 0.75 0.001% * 0.3202% (0.51 0.02 0.02) = 0.000% QG2 ILE 89 - HB2 PRO 68 20.36 +/- 0.53 0.001% * 0.0920% (0.15 0.02 0.02) = 0.000% Distance limit 3.89 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 = 0.877, support = 3.88, residual support = 62.1: O T HA VAL 24 - HB VAL 24 2.75 +/- 0.31 87.814% * 85.3844% (0.90 3.97 63.49) = 97.839% kept O HD2 PRO 68 - HB2 PRO 68 3.90 +/- 0.12 12.181% * 13.5921% (0.10 5.47 35.53) = 2.161% HA LYS+ 38 - HB2 PRO 68 15.41 +/- 1.20 0.003% * 0.2546% (0.53 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 20.57 +/- 0.38 0.001% * 0.4303% (0.90 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 24.46 +/- 1.00 0.000% * 0.2546% (0.53 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 26.55 +/- 1.06 0.000% * 0.0840% (0.18 0.02 0.02) = 0.000% Distance limit 3.27 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 = 3.38, residual support = 63.5: O T HB VAL 24 - QG1 VAL 24 2.12 +/- 0.02 99.991% * 97.6861% (0.92 3.38 63.49) = 100.000% kept QB GLN 32 - QG1 VAL 24 10.45 +/- 0.52 0.007% * 0.6048% (0.97 0.02 0.02) = 0.000% HG3 GLU- 100 - QG1 VAL 24 17.92 +/- 0.96 0.000% * 0.4054% (0.65 0.02 0.02) = 0.000% HG3 PRO 52 - QG1 VAL 24 17.17 +/- 1.20 0.000% * 0.1934% (0.31 0.02 0.02) = 0.000% HB2 GLU- 14 - QG1 VAL 24 17.62 +/- 1.24 0.000% * 0.1563% (0.25 0.02 0.02) = 0.000% T HB2 PRO 68 - QG1 VAL 24 22.75 +/- 1.12 0.000% * 0.6211% (0.99 0.02 0.02) = 0.000% HG2 PRO 58 - QG1 VAL 24 22.43 +/- 1.10 0.000% * 0.1934% (0.31 0.02 0.02) = 0.000% HG2 MET 11 - QG1 VAL 24 24.61 +/- 2.84 0.000% * 0.1395% (0.22 0.02 0.02) = 0.000% Distance limit 3.15 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 = 0.475, support = 5.86, residual support = 36.5: HN GLU- 25 - HB VAL 24 3.24 +/- 0.67 65.944% * 71.3446% (0.53 5.87 38.44) = 84.247% kept O HN ASN 69 - HB2 PRO 68 3.97 +/- 0.64 32.247% * 27.2584% (0.20 5.85 26.43) = 15.740% kept HN ASN 28 - HB VAL 24 5.82 +/- 0.23 1.791% * 0.4266% (0.92 0.02 12.94) = 0.014% HN ASP- 44 - HB VAL 24 13.86 +/- 0.95 0.014% * 0.2617% (0.57 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 16.83 +/- 0.71 0.003% * 0.1548% (0.33 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 22.45 +/- 0.97 0.001% * 0.2524% (0.55 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 24.98 +/- 0.48 0.000% * 0.1577% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 26.11 +/- 1.14 0.000% * 0.1438% (0.31 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.01 A, kept. Peak 2398 (9.23, 2.11, 32.16 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 4.37, residual support = 63.5: O HN VAL 24 - HB VAL 24 2.45 +/- 0.19 100.000% * 99.7303% (0.38 4.37 63.49) = 100.000% kept HN VAL 24 - HB2 PRO 68 26.31 +/- 1.10 0.000% * 0.2697% (0.22 0.02 0.02) = 0.000% Distance limit 3.08 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 = 63.5: HN VAL 24 - QG1 VAL 24 2.11 +/- 0.34 100.000% *100.0000% (0.73 3.79 63.49) = 100.000% kept Distance limit 3.20 A violated in 0 structures by 0.01 A, kept. Peak 2400 (8.80, 2.20, 28.95 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 6.12, residual support = 126.6: O HN GLU- 25 - HB2 GLU- 25 2.40 +/- 0.44 99.001% * 98.5301% (0.41 6.12 126.59) = 99.992% kept HN ASN 28 - HB2 GLU- 25 5.69 +/- 0.12 0.997% * 0.7677% (0.98 0.02 4.43) = 0.008% HN ASP- 44 - HB2 GLU- 25 15.99 +/- 0.39 0.002% * 0.3511% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB2 GLU- 25 24.55 +/- 0.60 0.000% * 0.3511% (0.45 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.402, support = 5.85, residual support = 123.7: O HN GLU- 25 - HB3 GLU- 25 2.92 +/- 0.62 96.445% * 60.5175% (0.41 5.99 126.59) = 97.681% kept HN ASN 28 - HB3 GLU- 25 5.59 +/- 0.21 3.549% * 39.0417% (0.98 1.62 4.43) = 2.319% HN ASP- 44 - HB3 GLU- 25 16.24 +/- 0.40 0.005% * 0.2204% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HB3 GLU- 25 24.40 +/- 0.83 0.000% * 0.2204% (0.45 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2402 (8.14, 2.01, 28.95 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 5.26, residual support = 27.6: HN THR 26 - HB3 GLU- 25 3.09 +/- 0.24 99.998% * 98.7453% (0.34 5.26 27.60) = 100.000% kept HN LEU 71 - HB3 GLU- 25 18.59 +/- 0.74 0.002% * 0.8415% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HB3 GLU- 25 31.27 +/- 0.57 0.000% * 0.4132% (0.38 0.02 0.02) = 0.000% Distance limit 3.84 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 = 1.83, residual support = 1.83: HN SER 85 - HA SER 82 3.71 +/- 0.07 97.542% * 87.8614% (0.26 1.83 1.83) = 99.957% kept HN GLN 32 - HA GLU- 25 8.44 +/- 0.27 0.722% * 3.6987% (1.00 0.02 0.02) = 0.031% HN LEU 80 - HA SER 82 7.63 +/- 0.26 1.354% * 0.3698% (0.10 0.02 0.31) = 0.006% HN LEU 80 - HA GLU- 25 10.29 +/- 0.89 0.243% * 1.1416% (0.31 0.02 0.02) = 0.003% HN SER 85 - HA GLU- 25 13.35 +/- 0.49 0.047% * 2.9617% (0.80 0.02 0.02) = 0.002% HN ALA 34 - HA GLU- 25 12.25 +/- 0.19 0.076% * 1.5206% (0.41 0.02 0.02) = 0.001% HN GLN 32 - HA SER 82 17.75 +/- 0.73 0.009% * 1.1981% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HA SER 82 20.45 +/- 0.71 0.004% * 0.4926% (0.13 0.02 0.02) = 0.000% HN CYS 53 - HA SER 82 20.87 +/- 0.56 0.003% * 0.1849% (0.05 0.02 0.02) = 0.000% HN CYS 53 - HA GLU- 25 25.52 +/- 0.45 0.001% * 0.5707% (0.15 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.04 A, kept. Peak 2404 (8.80, 4.18, 61.45 ppm): 8 chemical-shift based assignments, quality = 0.52, support = 5.41, residual support = 103.3: O HN GLU- 25 - HA GLU- 25 2.73 +/- 0.02 83.146% * 45.8997% (0.41 5.99 126.59) = 80.930% kept HN ASN 28 - HA GLU- 25 3.57 +/- 0.07 16.812% * 53.4897% (0.98 2.93 4.43) = 19.070% kept HN ASN 28 - HA SER 82 12.27 +/- 0.73 0.011% * 0.1184% (0.32 0.02 0.02) = 0.000% HN GLU- 25 - HA SER 82 10.69 +/- 0.75 0.026% * 0.0496% (0.13 0.02 0.02) = 0.000% HN ASP- 44 - HA GLU- 25 15.20 +/- 0.38 0.003% * 0.1671% (0.45 0.02 0.02) = 0.000% HN ASP- 44 - HA SER 82 15.61 +/- 0.36 0.002% * 0.0541% (0.15 0.02 0.02) = 0.000% HN ASN 69 - HA GLU- 25 23.51 +/- 0.49 0.000% * 0.1671% (0.45 0.02 0.02) = 0.000% HN ASN 69 - HA SER 82 28.92 +/- 0.68 0.000% * 0.0541% (0.15 0.02 0.02) = 0.000% Distance limit 3.13 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 = 0.461, support = 2.39, residual support = 4.78: HD21 ASN 28 - HA GLU- 25 4.27 +/- 0.06 62.851% * 47.7656% (0.61 1.39 4.43) = 64.427% kept HN ALA 84 - HA SER 82 4.70 +/- 0.12 35.584% * 46.5683% (0.20 4.19 5.41) = 35.562% kept HE21 GLN 32 - HA GLU- 25 9.67 +/- 1.03 0.575% * 0.2518% (0.22 0.02 0.02) = 0.003% HN ALA 84 - HA GLU- 25 11.32 +/- 0.44 0.188% * 0.6860% (0.61 0.02 0.02) = 0.003% HZ2 TRP 87 - HA GLU- 25 10.95 +/- 0.48 0.230% * 0.4650% (0.41 0.02 0.02) = 0.002% HD21 ASN 28 - HA SER 82 10.05 +/- 0.70 0.411% * 0.2222% (0.20 0.02 0.02) = 0.002% HZ2 TRP 87 - HA SER 82 11.85 +/- 0.30 0.140% * 0.1506% (0.13 0.02 0.02) = 0.000% HN LEU 63 - HA GLU- 25 24.37 +/- 0.35 0.002% * 1.1210% (0.99 0.02 0.02) = 0.000% HN ILE 56 - HA GLU- 25 27.11 +/- 0.41 0.001% * 1.0699% (0.95 0.02 0.02) = 0.000% HN ILE 56 - HA SER 82 23.16 +/- 0.50 0.002% * 0.3466% (0.31 0.02 0.02) = 0.000% HN LYS+ 111 - HA SER 82 21.63 +/- 0.55 0.004% * 0.2222% (0.20 0.02 0.02) = 0.000% HN LYS+ 111 - HA GLU- 25 26.61 +/- 0.51 0.001% * 0.6860% (0.61 0.02 0.02) = 0.000% HE21 GLN 32 - HA SER 82 19.44 +/- 1.62 0.008% * 0.0816% (0.07 0.02 0.02) = 0.000% HN LEU 63 - HA SER 82 25.59 +/- 0.35 0.001% * 0.3631% (0.32 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.04 A, kept. Peak 2406 (2.92, 4.18, 61.45 ppm): 16 chemical-shift based assignments, quality = 0.991, support = 1.23, residual support = 4.43: HB2 ASN 28 - HA GLU- 25 3.59 +/- 0.09 95.574% * 91.6285% (0.99 1.23 4.43) = 99.980% kept HB2 ASP- 86 - HA SER 82 6.20 +/- 0.39 3.919% * 0.3538% (0.24 0.02 0.02) = 0.016% QE LYS+ 33 - HA GLU- 25 11.79 +/- 1.87 0.127% * 1.5005% (1.00 0.02 0.02) = 0.002% HB2 ASP- 86 - HA GLU- 25 11.53 +/- 0.42 0.089% * 1.0920% (0.73 0.02 0.02) = 0.001% HB2 ASN 35 - HA GLU- 25 12.58 +/- 0.35 0.053% * 0.5644% (0.38 0.02 0.02) = 0.000% HB2 ASP- 78 - HA SER 82 11.65 +/- 0.27 0.083% * 0.2955% (0.20 0.02 0.02) = 0.000% HB2 ASN 28 - HA SER 82 13.81 +/- 0.70 0.031% * 0.4828% (0.32 0.02 0.02) = 0.000% HB2 ASP- 78 - HA GLU- 25 16.46 +/- 0.71 0.011% * 0.9121% (0.61 0.02 0.02) = 0.000% HB2 ASP- 76 - HA GLU- 25 13.86 +/- 0.56 0.030% * 0.2976% (0.20 0.02 0.02) = 0.000% HB2 ASP- 76 - HA SER 82 11.93 +/- 0.41 0.073% * 0.0964% (0.06 0.02 0.02) = 0.000% QE LYS+ 65 - HA GLU- 25 23.30 +/- 1.52 0.001% * 1.3882% (0.92 0.02 0.02) = 0.000% QE LYS+ 33 - HA SER 82 20.51 +/- 1.65 0.003% * 0.4861% (0.32 0.02 0.02) = 0.000% HB2 ASN 35 - HA SER 82 20.36 +/- 0.87 0.003% * 0.1828% (0.12 0.02 0.02) = 0.000% QE LYS+ 65 - HA SER 82 26.17 +/- 1.00 0.001% * 0.4497% (0.30 0.02 0.02) = 0.000% HB2 ASN 69 - HA GLU- 25 23.76 +/- 1.06 0.001% * 0.2035% (0.14 0.02 0.02) = 0.000% HB2 ASN 69 - HA SER 82 29.99 +/- 0.71 0.000% * 0.0659% (0.04 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.02 A, kept. Peak 2407 (1.36, 4.18, 61.45 ppm): 32 chemical-shift based assignments, quality = 0.308, support = 0.0191, residual support = 4.42: QB ALA 84 - HA SER 82 5.09 +/- 0.11 80.823% * 2.6264% (0.32 0.02 5.41) = 81.427% kept HB2 LEU 31 - HA GLU- 25 7.88 +/- 0.39 6.203% * 2.7903% (0.34 0.02 0.02) = 6.640% kept HB3 LEU 80 - HA SER 82 7.63 +/- 0.59 7.946% * 1.2898% (0.16 0.02 0.31) = 3.932% kept HB3 LEU 80 - HA GLU- 25 9.46 +/- 0.89 2.359% * 3.9817% (0.49 0.02 0.02) = 3.602% kept QB ALA 84 - HA GLU- 25 11.36 +/- 0.37 0.681% * 8.1077% (0.99 0.02 0.02) = 2.117% HB3 LEU 73 - HA GLU- 25 11.35 +/- 0.42 0.684% * 3.3630% (0.41 0.02 0.02) = 0.882% HG3 LYS+ 33 - HA GLU- 25 12.75 +/- 1.83 0.543% * 2.2744% (0.28 0.02 0.02) = 0.474% HG LEU 98 - HA GLU- 25 15.26 +/- 0.96 0.122% * 7.7381% (0.95 0.02 0.02) = 0.363% HG LEU 98 - HA SER 82 16.06 +/- 1.02 0.092% * 2.5067% (0.31 0.02 0.02) = 0.088% HB3 ASP- 44 - HA GLU- 25 18.36 +/- 0.48 0.037% * 5.9400% (0.73 0.02 0.02) = 0.085% HB VAL 42 - HA GLU- 25 17.65 +/- 0.48 0.047% * 2.7903% (0.34 0.02 0.02) = 0.051% HB3 PRO 93 - HA SER 82 18.24 +/- 0.37 0.039% * 2.6440% (0.32 0.02 0.02) = 0.039% HB2 LEU 31 - HA SER 82 15.53 +/- 0.69 0.107% * 0.9039% (0.11 0.02 0.02) = 0.037% HB3 LEU 73 - HA SER 82 16.11 +/- 0.77 0.087% * 1.0894% (0.13 0.02 0.02) = 0.036% HB3 PRO 93 - HA GLU- 25 22.32 +/- 0.56 0.012% * 8.1620% (1.00 0.02 0.02) = 0.036% HG3 LYS+ 106 - HA GLU- 25 21.03 +/- 1.23 0.018% * 5.2918% (0.65 0.02 0.02) = 0.036% HB3 ASP- 44 - HA SER 82 17.95 +/- 0.28 0.043% * 1.9242% (0.24 0.02 0.02) = 0.032% HG3 LYS+ 102 - HA GLU- 25 20.54 +/- 1.67 0.022% * 3.6674% (0.45 0.02 0.02) = 0.031% HG3 LYS+ 106 - HA SER 82 18.54 +/- 1.04 0.038% * 1.7142% (0.21 0.02 0.02) = 0.025% HB2 LEU 63 - HA GLU- 25 22.77 +/- 0.44 0.010% * 4.9615% (0.61 0.02 0.02) = 0.020% QB ALA 124 - HA GLU- 25 28.46 +/- 1.14 0.003% * 7.0957% (0.87 0.02 0.02) = 0.008% HB VAL 42 - HA SER 82 20.28 +/- 0.39 0.021% * 0.9039% (0.11 0.02 0.02) = 0.007% HG3 LYS+ 102 - HA SER 82 21.99 +/- 1.20 0.014% * 1.1880% (0.15 0.02 0.02) = 0.006% HG3 LYS+ 65 - HA GLU- 25 25.44 +/- 1.31 0.005% * 2.7903% (0.34 0.02 0.02) = 0.006% HB2 LEU 63 - HA SER 82 24.00 +/- 0.45 0.008% * 1.6072% (0.20 0.02 0.02) = 0.005% HG3 LYS+ 33 - HA SER 82 22.08 +/- 1.57 0.014% * 0.7368% (0.09 0.02 0.02) = 0.004% HG2 LYS+ 111 - HA SER 82 22.51 +/- 1.08 0.011% * 0.7368% (0.09 0.02 0.02) = 0.003% HG2 LYS+ 111 - HA GLU- 25 28.63 +/- 0.87 0.003% * 2.2744% (0.28 0.02 0.02) = 0.002% HB2 LYS+ 112 - HA GLU- 25 32.04 +/- 0.45 0.001% * 4.3037% (0.53 0.02 0.02) = 0.002% HB2 LYS+ 112 - HA SER 82 27.72 +/- 0.61 0.003% * 1.3942% (0.17 0.02 0.02) = 0.002% QB ALA 124 - HA SER 82 30.38 +/- 0.86 0.002% * 2.2986% (0.28 0.02 0.02) = 0.002% HG3 LYS+ 65 - HA SER 82 28.65 +/- 1.19 0.003% * 0.9039% (0.11 0.02 0.02) = 0.001% Distance limit 3.61 A violated in 20 structures by 1.33 A, eliminated. Peak unassigned. Peak 2408 (1.04, 4.18, 61.45 ppm): 10 chemical-shift based assignments, quality = 0.523, support = 0.0186, residual support = 0.0186: QG2 VAL 108 - HA SER 82 15.44 +/- 1.49 54.932% * 7.4304% (0.30 0.02 0.02) = 41.491% kept QG2 VAL 108 - HA GLU- 25 20.52 +/- 1.48 9.663% * 22.9376% (0.92 0.02 0.02) = 22.531% kept HB2 LEU 104 - HA GLU- 25 20.84 +/- 0.54 9.337% * 19.8967% (0.80 0.02 0.02) = 18.885% kept QD1 ILE 119 - HA GLU- 25 23.28 +/- 0.44 4.713% * 12.0948% (0.49 0.02 0.02) = 5.794% kept HB2 LEU 104 - HA SER 82 21.99 +/- 0.36 6.615% * 6.4453% (0.26 0.02 0.02) = 4.334% kept QD1 ILE 119 - HA SER 82 22.71 +/- 0.28 5.449% * 3.9180% (0.16 0.02 0.02) = 2.170% HG LEU 63 - HA GLU- 25 24.45 +/- 1.14 3.708% * 5.5320% (0.22 0.02 0.02) = 2.085% HG3 LYS+ 112 - HA GLU- 25 31.41 +/- 0.85 0.815% * 15.0711% (0.61 0.02 0.02) = 1.249% HG3 LYS+ 112 - HA SER 82 27.37 +/- 0.82 1.886% * 4.8821% (0.20 0.02 0.02) = 0.936% HG LEU 63 - HA SER 82 25.31 +/- 0.61 2.883% * 1.7920% (0.07 0.02 0.02) = 0.525% Distance limit 4.01 A violated in 20 structures by 10.26 A, eliminated. Peak unassigned. Peak 2409 (2.22, 4.15, 66.74 ppm): 9 chemical-shift based assignments, quality = 0.236, support = 1.59, residual support = 6.15: HB2 GLU- 29 - HA THR 26 2.18 +/- 0.57 95.631% * 18.5657% (0.22 1.22 2.20) = 84.433% kept HB2 GLU- 25 - HA THR 26 4.58 +/- 0.50 4.358% * 75.1122% (0.31 3.57 27.60) = 15.567% kept HB3 ASP- 76 - HA THR 26 14.31 +/- 0.66 0.003% * 1.2238% (0.90 0.02 0.02) = 0.000% QG GLN 17 - HA THR 26 14.33 +/- 1.73 0.005% * 0.5610% (0.41 0.02 0.02) = 0.000% HB2 MET 96 - HA THR 26 15.43 +/- 0.44 0.002% * 1.2238% (0.90 0.02 0.02) = 0.000% HG2 GLU- 100 - HA THR 26 18.83 +/- 0.76 0.001% * 1.2908% (0.95 0.02 0.02) = 0.000% HB VAL 70 - HA THR 26 18.15 +/- 0.50 0.001% * 0.6642% (0.49 0.02 0.02) = 0.000% HB2 ASP- 105 - HA THR 26 23.30 +/- 0.34 0.000% * 0.9373% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - HA THR 26 25.16 +/- 1.00 0.000% * 0.4212% (0.31 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2410 (8.14, 4.15, 66.74 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 4.28, residual support = 28.2: O HN THR 26 - HA THR 26 2.81 +/- 0.01 99.995% * 98.4620% (0.34 4.28 28.17) = 100.000% kept HN LEU 71 - HA THR 26 14.67 +/- 0.52 0.005% * 1.0314% (0.76 0.02 0.02) = 0.000% HN GLU- 114 - HA THR 26 29.08 +/- 0.51 0.000% * 0.5065% (0.38 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.446, support = 1.44, residual support = 3.68: HN GLU- 29 - HA THR 26 3.07 +/- 0.08 86.934% * 13.4061% (0.22 0.98 2.20) = 51.980% kept HN GLN 30 - HA THR 26 4.22 +/- 0.12 13.050% * 82.5034% (0.69 1.95 5.29) = 48.019% kept HN GLU- 14 - HA THR 26 15.31 +/- 1.91 0.008% * 1.2081% (0.98 0.02 0.02) = 0.000% HN ASP- 86 - HA THR 26 15.47 +/- 0.44 0.005% * 0.7476% (0.61 0.02 0.02) = 0.000% HN LYS+ 99 - HA THR 26 17.55 +/- 0.56 0.003% * 1.0295% (0.84 0.02 0.02) = 0.000% HE1 HIS 122 - HA THR 26 22.52 +/- 2.28 0.001% * 1.1054% (0.90 0.02 0.02) = 0.000% Distance limit 3.80 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 = 13.9: HN THR 23 - HB THR 26 3.39 +/- 0.12 98.075% * 91.7939% (0.38 2.25 13.88) = 99.954% kept HD2 HIS 22 - HB THR 26 6.94 +/- 0.61 1.903% * 2.1548% (0.99 0.02 0.02) = 0.046% HD21 ASN 35 - HB THR 26 15.33 +/- 0.84 0.012% * 1.4934% (0.69 0.02 0.02) = 0.000% HD1 TRP 49 - HB THR 26 20.21 +/- 0.85 0.002% * 2.1548% (0.99 0.02 0.02) = 0.000% QE PHE 95 - HB THR 26 17.43 +/- 0.46 0.006% * 0.7416% (0.34 0.02 0.02) = 0.000% HN LEU 67 - HB THR 26 21.10 +/- 0.52 0.002% * 1.6615% (0.76 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2413 (7.74, 4.23, 69.37 ppm): 8 chemical-shift based assignments, quality = 0.835, support = 3.37, residual support = 20.0: HN TRP 27 - HB THR 26 3.14 +/- 0.13 99.948% * 97.4806% (0.84 3.37 20.05) = 100.000% kept HD1 TRP 87 - HB THR 26 12.24 +/- 0.28 0.030% * 0.6016% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - HB THR 26 15.51 +/- 0.21 0.007% * 0.3376% (0.49 0.02 0.02) = 0.000% HN THR 39 - HB THR 26 17.29 +/- 0.37 0.004% * 0.6220% (0.90 0.02 0.02) = 0.000% HE3 TRP 87 - HB THR 26 16.17 +/- 0.29 0.006% * 0.1215% (0.18 0.02 0.02) = 0.000% HN ALA 91 - HB THR 26 19.26 +/- 0.69 0.002% * 0.3376% (0.49 0.02 0.02) = 0.000% HN ALA 61 - HB THR 26 19.49 +/- 0.44 0.002% * 0.2851% (0.41 0.02 0.02) = 0.000% HN LYS+ 102 - HB THR 26 19.72 +/- 1.31 0.002% * 0.2141% (0.31 0.02 0.02) = 0.000% Distance limit 3.80 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 = 4.05, residual support = 28.2: O HN THR 26 - HB THR 26 2.02 +/- 0.10 100.000% * 99.8101% (0.80 4.05 28.17) = 100.000% kept HN LEU 71 - HB THR 26 15.73 +/- 0.57 0.000% * 0.1899% (0.31 0.02 0.02) = 0.000% Distance limit 3.36 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 = 0.175, support = 0.749, residual support = 2.73: HA CYS 21 - QG2 THR 26 2.49 +/- 0.43 99.349% * 81.7100% (0.18 0.75 2.74) = 99.918% kept HA ALA 20 - QG2 THR 26 5.92 +/- 0.41 0.613% * 10.7923% (0.87 0.02 0.02) = 0.081% HA LEU 71 - QG2 THR 26 9.95 +/- 0.57 0.036% * 1.9197% (0.15 0.02 0.02) = 0.001% HA LYS+ 102 - QG2 THR 26 16.36 +/- 0.56 0.002% * 5.5780% (0.45 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 2416 (2.07, 1.50, 23.02 ppm): 8 chemical-shift based assignments, quality = 0.875, support = 0.0194, residual support = 0.0194: HB2 GLU- 14 - QG2 THR 26 10.21 +/- 1.12 75.379% * 18.7520% (0.92 0.02 0.02) = 81.981% kept HB2 PRO 93 - QG2 THR 26 14.98 +/- 0.68 8.256% * 12.3210% (0.61 0.02 0.02) = 5.900% kept HG2 MET 11 - QG2 THR 26 17.41 +/- 2.48 4.955% * 19.2160% (0.95 0.02 0.02) = 5.522% kept HG3 PRO 52 - QG2 THR 26 17.50 +/- 0.71 3.402% * 17.6208% (0.87 0.02 0.02) = 3.477% kept HG2 PRO 58 - QG2 THR 26 19.68 +/- 0.46 1.615% * 17.6208% (0.87 0.02 0.02) = 1.650% HB2 PRO 68 - QG2 THR 26 16.83 +/- 1.18 4.144% * 3.1343% (0.15 0.02 0.02) = 0.753% HB VAL 108 - QG2 THR 26 20.32 +/- 1.01 1.446% * 5.0653% (0.25 0.02 0.02) = 0.425% HB2 ARG+ 54 - QG2 THR 26 22.11 +/- 0.63 0.804% * 6.2698% (0.31 0.02 0.02) = 0.292% Distance limit 3.47 A violated in 20 structures by 6.35 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 = 5.28: T HG2 GLN 30 - QG2 THR 26 3.14 +/- 0.29 99.416% * 95.2595% (0.99 0.75 5.29) = 99.985% kept HB3 ASN 28 - QG2 THR 26 7.54 +/- 0.11 0.579% * 2.4734% (0.97 0.02 0.13) = 0.015% QE LYS+ 121 - QG2 THR 26 19.95 +/- 0.86 0.002% * 1.5545% (0.61 0.02 0.02) = 0.000% HB3 HIS 122 - QG2 THR 26 18.75 +/- 0.87 0.003% * 0.7126% (0.28 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.01 A, kept. Peak 2419 (0.58, 2.99, 30.32 ppm): 7 chemical-shift based assignments, quality = 0.846, support = 2.03, residual support = 8.14: QD2 LEU 80 - HB3 TRP 27 3.69 +/- 0.48 52.373% * 35.4827% (0.80 1.85 3.83) = 53.954% kept QD1 LEU 73 - HB3 TRP 27 4.22 +/- 0.45 25.657% * 54.2647% (1.00 2.27 14.27) = 40.422% kept QG1 VAL 83 - HB3 TRP 27 4.42 +/- 0.76 21.933% * 8.8314% (0.18 2.11 5.45) = 5.624% kept QD1 LEU 63 - HB3 TRP 27 13.92 +/- 0.82 0.016% * 0.4789% (1.00 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 TRP 27 14.91 +/- 0.47 0.010% * 0.2711% (0.57 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 TRP 27 15.59 +/- 0.96 0.008% * 0.2711% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 TRP 27 18.19 +/- 0.71 0.003% * 0.4000% (0.84 0.02 0.02) = 0.000% Distance limit 3.55 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 = 24.5: T HA VAL 24 - HB3 TRP 27 3.33 +/- 0.08 99.288% * 98.9044% (0.76 3.00 24.54) = 99.999% kept HA VAL 83 - HB3 TRP 27 7.79 +/- 0.73 0.693% * 0.1168% (0.14 0.02 5.45) = 0.001% T HA LYS+ 38 - HB3 TRP 27 16.38 +/- 0.36 0.007% * 0.8457% (0.98 0.02 0.02) = 0.000% T HA GLU- 100 - HB3 TRP 27 15.15 +/- 0.88 0.012% * 0.1331% (0.15 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 2421 (3.77, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 3.0, residual support = 24.5: HA VAL 24 - HB2 TRP 27 2.18 +/- 0.10 99.999% * 99.1878% (0.97 3.00 24.54) = 100.000% kept HA LYS+ 38 - HB2 TRP 27 16.57 +/- 0.33 0.001% * 0.5487% (0.80 0.02 0.02) = 0.000% HA ALA 61 - HB2 TRP 27 18.25 +/- 0.54 0.000% * 0.0927% (0.14 0.02 0.02) = 0.000% HD2 PRO 68 - HB2 TRP 27 21.97 +/- 0.92 0.000% * 0.1709% (0.25 0.02 0.02) = 0.000% Distance limit 3.25 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 = 0.832, support = 1.99, residual support = 5.34: QD2 LEU 80 - HB2 TRP 27 3.62 +/- 0.46 45.384% * 39.5385% (0.98 2.00 3.83) = 66.037% kept QG1 VAL 83 - HB2 TRP 27 3.65 +/- 0.68 48.182% * 13.0036% (0.38 1.71 5.45) = 23.058% kept QD1 LEU 73 - HB2 TRP 27 5.27 +/- 0.39 6.410% * 46.2322% (0.90 2.55 14.27) = 10.905% kept QD1 LEU 63 - HB2 TRP 27 15.19 +/- 0.80 0.010% * 0.3626% (0.90 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 TRP 27 15.51 +/- 0.40 0.007% * 0.3377% (0.84 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 TRP 27 19.47 +/- 0.68 0.002% * 0.4007% (0.99 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 TRP 27 16.81 +/- 0.97 0.005% * 0.1248% (0.31 0.02 0.02) = 0.000% Distance limit 3.73 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 = 2.83, residual support = 17.8: QD1 LEU 31 - HA ASN 28 3.14 +/- 0.23 100.000% *100.0000% (0.76 2.83 17.76) = 100.000% kept Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2424 (4.03, 2.16, 36.74 ppm): 8 chemical-shift based assignments, quality = 0.223, support = 4.89, residual support = 88.1: O T HA GLU- 29 - HG3 GLU- 29 2.85 +/- 0.27 99.917% * 93.7319% (0.22 4.89 88.13) = 99.999% kept T HA LYS+ 33 - HG3 GLU- 29 9.97 +/- 0.25 0.061% * 0.5875% (0.34 0.02 0.02) = 0.000% HB2 SER 37 - HG3 GLU- 29 14.74 +/- 0.90 0.006% * 1.6623% (0.97 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLU- 29 13.93 +/- 0.98 0.009% * 0.2658% (0.15 0.02 0.02) = 0.000% HA VAL 70 - HG3 GLU- 29 17.67 +/- 0.55 0.002% * 1.1143% (0.65 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLU- 29 19.60 +/- 0.83 0.001% * 1.1832% (0.69 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLU- 29 15.98 +/- 0.60 0.004% * 0.3409% (0.20 0.02 0.02) = 0.000% HA GLN 116 - HG3 GLU- 29 30.51 +/- 0.49 0.000% * 1.1143% (0.65 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2425 (7.19, 3.56, 30.32 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 3.66, residual support = 96.7: O HD1 TRP 27 - HB2 TRP 27 2.60 +/- 0.00 98.393% * 98.5332% (0.98 3.66 96.70) = 99.992% kept HE21 GLN 30 - HB2 TRP 27 5.80 +/- 1.49 1.606% * 0.5076% (0.92 0.02 0.02) = 0.008% QD PHE 59 - HB2 TRP 27 17.63 +/- 0.60 0.001% * 0.5390% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 TRP 27 23.49 +/- 0.92 0.000% * 0.4202% (0.76 0.02 0.02) = 0.000% Distance limit 3.84 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 = 96.7: O HN TRP 27 - HB2 TRP 27 2.15 +/- 0.05 99.930% * 98.1921% (0.76 5.26 96.70) = 100.000% kept HD1 TRP 87 - HB2 TRP 27 7.44 +/- 0.28 0.062% * 0.4513% (0.92 0.02 6.24) = 0.000% HN GLU- 36 - HB2 TRP 27 14.05 +/- 0.28 0.001% * 0.2768% (0.57 0.02 0.02) = 0.000% HN THR 39 - HB2 TRP 27 15.53 +/- 0.27 0.001% * 0.4625% (0.95 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 TRP 27 11.28 +/- 0.29 0.005% * 0.0662% (0.14 0.02 6.24) = 0.000% HN LYS+ 102 - HB2 TRP 27 15.64 +/- 1.32 0.001% * 0.1835% (0.38 0.02 0.02) = 0.000% HN ALA 91 - HB2 TRP 27 15.93 +/- 0.58 0.001% * 0.2010% (0.41 0.02 0.02) = 0.000% HN ALA 61 - HB2 TRP 27 18.66 +/- 0.45 0.000% * 0.1668% (0.34 0.02 0.02) = 0.000% Distance limit 3.26 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 = 43.8: HN ASN 28 - HB2 TRP 27 2.72 +/- 0.10 96.313% * 99.5395% (0.92 5.29 43.84) = 99.998% kept HN GLU- 25 - HB2 TRP 27 4.71 +/- 0.06 3.649% * 0.0629% (0.15 0.02 0.16) = 0.002% HN ASP- 44 - HB2 TRP 27 10.34 +/- 0.49 0.038% * 0.0714% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB2 TRP 27 20.35 +/- 0.42 0.001% * 0.3262% (0.80 0.02 0.02) = 0.000% Distance limit 3.53 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 = 0.778, support = 3.97, residual support = 90.7: O HE3 TRP 27 - HB3 TRP 27 2.92 +/- 0.03 91.732% * 55.4920% (0.76 4.07 96.70) = 93.641% kept HN THR 23 - HB3 TRP 27 4.50 +/- 0.41 7.962% * 43.4098% (0.98 2.48 2.00) = 6.358% kept HD2 HIS 22 - HB3 TRP 27 7.80 +/- 0.79 0.295% * 0.0795% (0.22 0.02 0.02) = 0.000% QE PHE 95 - HB3 TRP 27 14.09 +/- 0.44 0.007% * 0.3537% (0.99 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 27 18.86 +/- 0.55 0.001% * 0.2452% (0.69 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 TRP 27 18.15 +/- 0.83 0.002% * 0.1217% (0.34 0.02 0.02) = 0.000% QD PHE 55 - HB3 TRP 27 22.14 +/- 0.38 0.000% * 0.2981% (0.84 0.02 0.02) = 0.000% Distance limit 4.02 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 = 96.6: O HD1 TRP 27 - HB3 TRP 27 3.63 +/- 0.02 77.768% * 98.6857% (0.98 4.09 96.70) = 99.868% kept HE21 GLN 30 - HB3 TRP 27 4.95 +/- 1.32 22.220% * 0.4548% (0.92 0.02 0.02) = 0.132% QD PHE 59 - HB3 TRP 27 16.21 +/- 0.64 0.010% * 0.4830% (0.98 0.02 0.02) = 0.000% HH2 TRP 49 - HB3 TRP 27 22.29 +/- 0.89 0.002% * 0.3765% (0.76 0.02 0.02) = 0.000% Distance limit 3.97 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 = 5.54, residual support = 96.7: O HN TRP 27 - HB3 TRP 27 2.82 +/- 0.08 99.600% * 98.2836% (0.76 5.54 96.70) = 99.998% kept HD1 TRP 87 - HB3 TRP 27 7.32 +/- 0.40 0.348% * 0.4284% (0.92 0.02 6.24) = 0.002% HE3 TRP 87 - HB3 TRP 27 10.91 +/- 0.29 0.031% * 0.0628% (0.14 0.02 6.24) = 0.000% HN THR 39 - HB3 TRP 27 15.13 +/- 0.35 0.004% * 0.4390% (0.95 0.02 0.02) = 0.000% HN GLU- 36 - HB3 TRP 27 14.27 +/- 0.22 0.006% * 0.2628% (0.57 0.02 0.02) = 0.000% HN ALA 91 - HB3 TRP 27 15.15 +/- 0.60 0.004% * 0.1908% (0.41 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 TRP 27 15.49 +/- 1.27 0.004% * 0.1742% (0.38 0.02 0.02) = 0.000% HN ALA 61 - HB3 TRP 27 16.94 +/- 0.44 0.002% * 0.1583% (0.34 0.02 0.02) = 0.000% Distance limit 3.31 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 = 43.8: HN ASN 28 - HB3 TRP 27 4.04 +/- 0.05 99.991% * 99.4706% (0.65 5.76 43.84) = 100.000% kept HN ASN 69 - HB3 TRP 27 19.16 +/- 0.46 0.009% * 0.5294% (0.99 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 4 structures by 0.27 A, kept. Peak 2432 (7.88, 4.13, 56.27 ppm): 5 chemical-shift based assignments, quality = 0.223, support = 3.53, residual support = 17.8: HN LEU 31 - HA ASN 28 2.97 +/- 0.08 99.944% * 95.0613% (0.22 3.53 17.76) = 99.999% kept HN LYS+ 38 - HA ASN 28 12.21 +/- 0.26 0.021% * 2.3731% (0.98 0.02 0.02) = 0.001% HN SER 37 - HA ASN 28 11.23 +/- 0.23 0.034% * 0.4240% (0.18 0.02 0.02) = 0.000% HN ASP- 62 - HA ASN 28 21.88 +/- 0.44 0.001% * 0.6731% (0.28 0.02 0.02) = 0.000% HN ARG+ 54 - HA ASN 28 26.68 +/- 0.55 0.000% * 1.4685% (0.61 0.02 0.02) = 0.000% Distance limit 4.05 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 = 4.61, residual support = 7.65: HN GLN 30 - HA ASN 28 4.02 +/- 0.11 98.071% * 93.6475% (0.18 4.61 7.65) = 99.986% kept HN ASN 35 - HA ASN 28 7.91 +/- 0.26 1.766% * 0.5163% (0.22 0.02 0.02) = 0.010% HN LYS+ 99 - HA ASN 28 12.14 +/- 0.62 0.137% * 2.1407% (0.92 0.02 0.02) = 0.003% HN GLU- 14 - HA ASN 28 18.19 +/- 1.86 0.015% * 1.6839% (0.73 0.02 0.02) = 0.000% HE1 HIS 122 - HA ASN 28 19.64 +/- 2.84 0.010% * 2.0116% (0.87 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.07 A, kept. Peak 2434 (8.82, 2.93, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.647, support = 5.66, residual support = 77.0: O HN ASN 28 - HB2 ASN 28 2.83 +/- 0.07 99.949% * 99.1873% (0.65 5.66 77.04) = 100.000% kept HN ASN 28 - HB2 ASN 35 10.16 +/- 0.32 0.048% * 0.1090% (0.20 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 35 16.19 +/- 0.42 0.003% * 0.1670% (0.31 0.02 0.02) = 0.000% HN ASN 69 - HB2 ASN 28 21.27 +/- 0.45 0.001% * 0.5368% (0.99 0.02 0.02) = 0.000% Distance limit 3.43 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 = 3.21, residual support = 77.0: O HD22 ASN 28 - HB3 ASN 28 3.10 +/- 0.07 99.996% * 99.8419% (0.98 3.21 77.04) = 100.000% kept QE PHE 72 - HB3 ASN 28 16.59 +/- 0.53 0.004% * 0.1581% (0.25 0.02 0.02) = 0.000% Distance limit 3.90 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 = 0.852, support = 0.0196, residual support = 75.6: O HD21 ASN 28 - HB3 ASN 28 3.91 +/- 0.04 98.363% * 29.3147% (0.87 0.02 77.04) = 98.168% kept HZ2 TRP 87 - HB3 ASN 28 7.90 +/- 0.56 1.598% * 33.1258% (0.98 0.02 0.02) = 1.803% QE PHE 60 - HB3 ASN 28 14.70 +/- 0.65 0.036% * 23.2140% (0.69 0.02 0.02) = 0.028% HN LEU 63 - HB3 ASN 28 22.98 +/- 0.51 0.002% * 8.4269% (0.25 0.02 0.02) = 0.001% HN ILE 56 - HB3 ASN 28 27.09 +/- 0.60 0.001% * 5.9185% (0.18 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 20 structures by 0.40 A, eliminated. Peak unassigned. Peak 2437 (8.31, 2.73, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.51, support = 5.25, residual support = 26.6: HN GLU- 29 - HB3 ASN 28 4.01 +/- 0.11 87.673% * 47.7280% (0.45 5.59 29.38) = 87.057% kept HN GLN 30 - HB3 ASN 28 5.57 +/- 0.14 12.156% * 51.1751% (0.92 2.91 7.65) = 12.942% kept HN ASP- 86 - HB3 ASN 28 12.54 +/- 0.40 0.095% * 0.3302% (0.87 0.02 0.02) = 0.001% HN LYS+ 99 - HB3 ASN 28 13.57 +/- 0.73 0.063% * 0.2155% (0.57 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASN 28 19.75 +/- 1.90 0.007% * 0.3049% (0.80 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASN 28 21.82 +/- 2.92 0.005% * 0.2463% (0.65 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 0 structures by 0.09 A, kept. Peak 2438 (8.81, 2.73, 38.30 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 5.94, residual support = 77.0: O HN ASN 28 - HB3 ASN 28 3.50 +/- 0.02 98.678% * 99.5896% (0.92 5.94 77.04) = 99.999% kept HN GLU- 25 - HB3 ASN 28 7.22 +/- 0.10 1.299% * 0.0560% (0.15 0.02 4.43) = 0.001% HN ASP- 44 - HB3 ASN 28 14.47 +/- 0.55 0.021% * 0.0636% (0.18 0.02 0.02) = 0.000% HN ASN 69 - HB3 ASN 28 20.99 +/- 0.47 0.002% * 0.2908% (0.80 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.00 A, kept. Peak 2439 (8.33, 2.93, 38.30 ppm): 10 chemical-shift based assignments, quality = 0.36, support = 0.0192, residual support = 7.34: HN GLN 30 - HB2 ASN 28 4.95 +/- 0.14 93.044% * 7.8959% (0.38 0.02 7.65) = 95.934% kept HN LYS+ 99 - HB2 ASN 35 9.31 +/- 0.56 2.282% * 6.5298% (0.31 0.02 0.02) = 1.945% HN GLN 30 - HB2 ASN 35 8.35 +/- 0.17 4.089% * 2.4562% (0.12 0.02 0.02) = 1.311% HN LYS+ 99 - HB2 ASN 28 14.92 +/- 0.68 0.131% * 20.9915% (1.00 0.02 0.02) = 0.360% HN ASP- 86 - HB2 ASN 28 13.26 +/- 0.40 0.256% * 6.4934% (0.31 0.02 0.02) = 0.217% HN GLU- 14 - HB2 ASN 28 18.97 +/- 1.92 0.037% * 19.9013% (0.95 0.02 0.02) = 0.095% HE1 HIS 122 - HB2 ASN 35 18.40 +/- 3.19 0.057% * 6.5298% (0.31 0.02 0.02) = 0.048% HN GLU- 14 - HB2 ASN 35 18.08 +/- 1.79 0.047% * 6.1907% (0.29 0.02 0.02) = 0.038% HE1 HIS 122 - HB2 ASN 28 22.54 +/- 2.79 0.014% * 20.9915% (1.00 0.02 0.02) = 0.038% HN ASP- 86 - HB2 ASN 35 17.87 +/- 0.76 0.043% * 2.0199% (0.10 0.02 0.02) = 0.011% Distance limit 3.24 A violated in 20 structures by 1.71 A, eliminated. Peak unassigned. Peak 2440 (7.62, 2.93, 38.30 ppm): 6 chemical-shift based assignments, quality = 0.598, support = 0.0197, residual support = 76.0: O HD21 ASN 28 - HB2 ASN 28 4.07 +/- 0.02 98.427% * 19.8518% (0.61 0.02 77.04) = 98.604% kept HZ2 TRP 87 - HB2 ASN 28 9.20 +/- 0.47 0.793% * 26.2082% (0.80 0.02 0.02) = 1.048% HZ2 TRP 87 - HB2 ASN 35 10.15 +/- 0.69 0.447% * 8.1526% (0.25 0.02 0.02) = 0.184% HD21 ASN 28 - HB2 ASN 35 11.11 +/- 0.42 0.245% * 6.1753% (0.19 0.02 0.02) = 0.076% QE PHE 60 - HB2 ASN 28 14.83 +/- 0.52 0.043% * 30.2136% (0.92 0.02 0.02) = 0.066% QE PHE 60 - HB2 ASN 35 14.74 +/- 0.67 0.045% * 9.3986% (0.29 0.02 0.02) = 0.022% Distance limit 3.70 A violated in 20 structures by 0.37 A, eliminated. Peak unassigned. Peak 2441 (8.33, 4.00, 59.66 ppm): 15 chemical-shift based assignments, quality = 0.486, support = 5.83, residual support = 19.7: O HN GLN 30 - HA GLU- 29 3.58 +/- 0.03 96.624% * 96.4184% (0.49 5.83 19.69) = 99.997% kept HN GLN 30 - HA GLN 32 6.84 +/- 0.10 2.001% * 0.0740% (0.11 0.02 1.58) = 0.002% HN GLN 30 - HA LYS+ 33 7.54 +/- 0.13 1.118% * 0.0907% (0.13 0.02 0.02) = 0.001% HN LYS+ 99 - HA GLN 32 11.51 +/- 0.62 0.094% * 0.1468% (0.22 0.02 0.02) = 0.000% HN GLU- 14 - HA GLU- 29 15.89 +/- 1.93 0.017% * 0.6731% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 15.43 +/- 0.61 0.016% * 0.6553% (0.96 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 33 13.54 +/- 1.86 0.047% * 0.1846% (0.27 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 13.01 +/- 0.41 0.043% * 0.1797% (0.26 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 16.53 +/- 0.41 0.010% * 0.2792% (0.41 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 22.20 +/- 2.67 0.002% * 0.6731% (0.99 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 17.49 +/- 1.86 0.009% * 0.1507% (0.22 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 19.22 +/- 2.70 0.006% * 0.1846% (0.27 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 20.11 +/- 3.03 0.004% * 0.1507% (0.22 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 17.65 +/- 0.56 0.007% * 0.0625% (0.09 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 20.96 +/- 0.52 0.002% * 0.0766% (0.11 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 20 structures by 0.41 A, eliminated. Peak unassigned. Peak 2442 (8.31, 2.25, 30.32 ppm): 6 chemical-shift based assignments, quality = 0.614, support = 5.74, residual support = 59.5: O HN GLU- 29 - HB2 GLU- 29 2.53 +/- 0.50 74.844% * 31.5661% (0.41 5.79 88.13) = 58.137% kept HN GLN 30 - HB2 GLU- 29 3.04 +/- 0.29 25.148% * 67.6471% (0.90 5.68 19.69) = 41.863% kept HN GLU- 14 - HB2 GLU- 29 14.47 +/- 1.94 0.006% * 0.2217% (0.84 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLU- 29 16.36 +/- 0.71 0.001% * 0.2217% (0.84 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLU- 29 16.49 +/- 0.56 0.001% * 0.1610% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLU- 29 21.87 +/- 2.46 0.000% * 0.1823% (0.69 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.689, support = 5.25, residual support = 49.0: HN GLN 30 - HB3 GLU- 29 3.42 +/- 0.28 42.470% * 63.4375% (0.90 4.81 19.69) = 57.112% kept O HN GLU- 29 - HB3 GLU- 29 3.27 +/- 0.49 57.311% * 35.3018% (0.41 5.84 88.13) = 42.888% kept HN GLN 30 - QB GLU- 36 9.55 +/- 0.22 0.103% * 0.0817% (0.28 0.02 0.02) = 0.000% HN GLU- 14 - HB3 GLU- 29 13.99 +/- 1.96 0.016% * 0.2456% (0.84 0.02 0.02) = 0.000% HN GLU- 29 - QB GLU- 36 10.64 +/- 0.25 0.054% * 0.0375% (0.13 0.02 0.02) = 0.000% HN LYS+ 99 - QB GLU- 36 12.19 +/- 0.45 0.025% * 0.0553% (0.19 0.02 0.02) = 0.000% HN GLU- 14 - QB GLU- 36 14.67 +/- 1.61 0.009% * 0.0761% (0.26 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLU- 29 17.30 +/- 0.82 0.003% * 0.2456% (0.84 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 GLU- 29 16.68 +/- 0.59 0.004% * 0.1783% (0.61 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLU- 29 22.08 +/- 2.42 0.001% * 0.2020% (0.69 0.02 0.02) = 0.000% HE1 HIS 122 - QB GLU- 36 18.79 +/- 2.58 0.002% * 0.0626% (0.21 0.02 0.02) = 0.000% HN ASP- 86 - QB GLU- 36 20.50 +/- 0.60 0.001% * 0.0761% (0.26 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2444 (2.44, 2.15, 30.32 ppm): 16 chemical-shift based assignments, quality = 0.932, support = 4.36, residual support = 87.8: O T HG2 GLU- 29 - HB3 GLU- 29 2.67 +/- 0.22 38.521% * 94.0298% (0.99 4.36 88.13) = 93.785% kept O T HG2 GLU- 36 - QB GLU- 36 2.45 +/- 0.08 61.456% * 3.9054% (0.04 4.28 82.79) = 6.215% kept T HG2 GLU- 29 - QB GLU- 36 10.29 +/- 0.52 0.012% * 0.1336% (0.31 0.02 0.02) = 0.000% T HG2 GLU- 36 - HB3 GLU- 29 11.24 +/- 1.41 0.008% * 0.0589% (0.14 0.02 0.02) = 0.000% HB3 ASP- 86 - HB3 GLU- 29 16.61 +/- 0.82 0.001% * 0.4311% (0.99 0.02 0.02) = 0.000% HB3 PHE 45 - HB3 GLU- 29 18.25 +/- 0.77 0.000% * 0.2463% (0.57 0.02 0.02) = 0.000% HG3 MET 96 - HB3 GLU- 29 17.12 +/- 0.64 0.001% * 0.1209% (0.28 0.02 0.02) = 0.000% HB3 ASP- 86 - QB GLU- 36 19.12 +/- 0.87 0.000% * 0.1336% (0.31 0.02 0.02) = 0.000% HG3 MET 96 - QB GLU- 36 16.66 +/- 0.46 0.001% * 0.0375% (0.09 0.02 0.02) = 0.000% HB3 ASP- 62 - HB3 GLU- 29 24.75 +/- 0.58 0.000% * 0.2988% (0.69 0.02 0.02) = 0.000% QE LYS+ 112 - HB3 GLU- 29 26.14 +/- 1.16 0.000% * 0.2463% (0.57 0.02 0.02) = 0.000% HB3 PHE 45 - QB GLU- 36 22.12 +/- 0.44 0.000% * 0.0763% (0.18 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 29 23.12 +/- 0.88 0.000% * 0.0861% (0.20 0.02 0.02) = 0.000% HB3 ASP- 62 - QB GLU- 36 23.95 +/- 0.65 0.000% * 0.0926% (0.21 0.02 0.02) = 0.000% QE LYS+ 112 - QB GLU- 36 25.74 +/- 0.97 0.000% * 0.0763% (0.18 0.02 0.02) = 0.000% HB VAL 107 - QB GLU- 36 22.42 +/- 0.72 0.000% * 0.0267% (0.06 0.02 0.02) = 0.000% Distance limit 2.99 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 4.30 +/- 0.44 99.892% * 23.5232% (0.95 0.02 0.02) = 99.949% kept HD2 LYS+ 74 - HA GLN 30 14.45 +/- 0.44 0.086% * 9.3329% (0.38 0.02 0.02) = 0.034% QB ALA 57 - HA GLN 30 18.65 +/- 0.43 0.018% * 17.0813% (0.69 0.02 0.02) = 0.013% HB3 LEU 123 - HA GLN 30 25.92 +/- 1.15 0.002% * 23.5232% (0.95 0.02 0.02) = 0.002% HD3 LYS+ 111 - HA GLN 30 29.21 +/- 1.11 0.001% * 18.0571% (0.73 0.02 0.02) = 0.001% HG3 ARG+ 54 - HA GLN 30 29.92 +/- 0.65 0.001% * 8.4823% (0.34 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 11 structures by 0.53 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 4.28 +/- 0.87 99.918% * 8.2693% (0.15 0.02 0.02) = 99.787% kept HB3 LEU 104 - HA GLN 30 17.39 +/- 0.42 0.042% * 22.0331% (0.41 0.02 0.02) = 0.113% QD2 LEU 123 - HA GLN 30 21.64 +/- 0.85 0.012% * 48.0646% (0.90 0.02 0.02) = 0.067% QD1 LEU 123 - HA GLN 30 19.71 +/- 0.95 0.020% * 8.2693% (0.15 0.02 0.02) = 0.020% HG3 LYS+ 121 - HA GLN 30 22.60 +/- 1.00 0.008% * 13.3638% (0.25 0.02 0.02) = 0.012% Distance limit 4.00 A violated in 6 structures by 0.44 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 = 6.35, residual support = 160.8: O HN GLN 30 - HA GLN 30 2.84 +/- 0.01 97.730% * 98.9903% (0.98 6.35 160.81) = 99.996% kept HN GLU- 29 - HA GLN 30 5.33 +/- 0.05 2.231% * 0.1801% (0.57 0.02 19.69) = 0.004% HN GLU- 14 - HA GLN 30 12.26 +/- 1.90 0.026% * 0.2186% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 30 13.37 +/- 0.57 0.009% * 0.1426% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 30 17.48 +/- 0.54 0.002% * 0.3010% (0.95 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 30 18.33 +/- 2.50 0.002% * 0.1674% (0.53 0.02 0.02) = 0.000% Distance limit 3.39 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 = 6.43, residual support = 160.8: O HN GLN 30 - HB2 GLN 30 3.57 +/- 0.04 96.875% * 99.0037% (0.98 6.43 160.81) = 99.994% kept HN GLU- 29 - HB2 GLN 30 6.40 +/- 0.08 2.907% * 0.1777% (0.57 0.02 19.69) = 0.005% HN GLU- 14 - HB2 GLN 30 12.01 +/- 1.84 0.131% * 0.2157% (0.69 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 GLN 30 12.29 +/- 0.77 0.062% * 0.1408% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HB2 GLN 30 16.57 +/- 0.62 0.010% * 0.2970% (0.95 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 GLN 30 16.27 +/- 2.41 0.016% * 0.1652% (0.53 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2449 (8.32, 1.89, 28.09 ppm): 6 chemical-shift based assignments, quality = 0.647, support = 6.71, residual support = 160.8: O HN GLN 30 - HB3 GLN 30 2.55 +/- 0.14 98.638% * 98.3914% (0.65 6.71 160.81) = 99.999% kept HN GLU- 29 - HB3 GLN 30 5.22 +/- 0.17 1.341% * 0.0898% (0.20 0.02 19.69) = 0.001% HN LYS+ 99 - HB3 GLN 30 12.13 +/- 0.69 0.009% * 0.3935% (0.87 0.02 0.02) = 0.000% HN GLU- 14 - HB3 GLN 30 13.47 +/- 1.83 0.008% * 0.4497% (0.99 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 GLN 30 16.75 +/- 2.50 0.002% * 0.4188% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HB3 GLN 30 15.01 +/- 0.70 0.003% * 0.2568% (0.57 0.02 0.02) = 0.000% Distance limit 3.60 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 = 7.34, residual support = 160.8: HN GLN 30 - HG2 GLN 30 2.26 +/- 0.37 98.251% * 98.5284% (0.65 7.34 160.81) = 99.998% kept HN GLU- 29 - HG2 GLN 30 4.47 +/- 0.39 1.735% * 0.0821% (0.20 0.02 19.69) = 0.001% HN GLU- 14 - HG2 GLN 30 12.66 +/- 1.92 0.008% * 0.4114% (0.99 0.02 0.02) = 0.000% HN LYS+ 99 - HG2 GLN 30 14.46 +/- 0.79 0.003% * 0.3600% (0.87 0.02 0.02) = 0.000% HN ASP- 86 - HG2 GLN 30 15.97 +/- 0.98 0.001% * 0.2350% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HG2 GLN 30 18.61 +/- 2.40 0.001% * 0.3831% (0.92 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.00 A, kept. Peak 2451 (7.19, 2.73, 33.78 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.52, residual support = 160.8: O HE21 GLN 30 - HG2 GLN 30 3.09 +/- 0.49 99.428% * 98.6500% (0.87 4.52 160.81) = 99.997% kept HD1 TRP 27 - HG2 GLN 30 8.10 +/- 0.64 0.567% * 0.5022% (1.00 0.02 0.02) = 0.003% QD PHE 59 - HG2 GLN 30 17.47 +/- 1.00 0.005% * 0.5022% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HG2 GLN 30 26.76 +/- 0.99 0.000% * 0.3457% (0.69 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.03 A, kept. Peak 2452 (7.19, 2.03, 33.78 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 3.61, residual support = 160.8: O HE21 GLN 30 - HG3 GLN 30 3.64 +/- 0.38 96.639% * 97.7085% (0.87 3.61 160.81) = 99.994% kept HD1 TRP 27 - HG3 GLN 30 9.31 +/- 0.82 0.524% * 0.6226% (1.00 0.02 0.02) = 0.003% QD PHE 59 - HB2 LYS+ 111 8.13 +/- 0.52 0.931% * 0.1251% (0.20 0.02 0.02) = 0.001% QD PHE 59 - HB2 PRO 93 7.68 +/- 0.31 1.295% * 0.0485% (0.08 0.02 0.02) = 0.001% HH2 TRP 49 - HB2 PRO 93 8.94 +/- 0.40 0.526% * 0.0334% (0.05 0.02 0.02) = 0.000% QD PHE 59 - HG3 GLN 30 17.05 +/- 0.79 0.011% * 0.6226% (1.00 0.02 0.02) = 0.000% HH2 TRP 49 - HB2 LYS+ 111 13.50 +/- 0.69 0.046% * 0.0861% (0.14 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 PRO 93 16.87 +/- 0.89 0.013% * 0.0422% (0.07 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 PRO 93 17.25 +/- 0.74 0.010% * 0.0485% (0.08 0.02 0.02) = 0.000% HH2 TRP 49 - HG3 GLN 30 27.00 +/- 0.90 0.001% * 0.4286% (0.69 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 111 23.60 +/- 0.98 0.002% * 0.1251% (0.20 0.02 0.02) = 0.000% HE21 GLN 30 - HB2 LYS+ 111 23.87 +/- 0.98 0.001% * 0.1088% (0.17 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 6 structures by 0.11 A, kept. Peak 2453 (8.32, 2.03, 33.78 ppm): 18 chemical-shift based assignments, quality = 0.647, support = 6.22, residual support = 160.8: HN GLN 30 - HG3 GLN 30 3.39 +/- 0.42 95.938% * 97.7106% (0.65 6.22 160.81) = 99.995% kept HN GLU- 29 - HG3 GLN 30 5.80 +/- 0.56 3.792% * 0.0961% (0.20 0.02 19.69) = 0.004% HN GLU- 14 - HG3 GLN 30 11.34 +/- 2.02 0.188% * 0.4812% (0.99 0.02 0.02) = 0.001% HN LYS+ 99 - HG3 GLN 30 14.46 +/- 0.92 0.019% * 0.4212% (0.87 0.02 0.02) = 0.000% HE1 HIS 122 - HG3 GLN 30 17.95 +/- 2.42 0.007% * 0.4482% (0.92 0.02 0.02) = 0.000% HN ASP- 86 - HG3 GLN 30 17.02 +/- 1.00 0.007% * 0.2749% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 LYS+ 111 15.58 +/- 1.03 0.013% * 0.0901% (0.19 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 PRO 93 16.08 +/- 0.67 0.010% * 0.0349% (0.07 0.02 0.02) = 0.000% HN ASP- 86 - HB2 PRO 93 15.82 +/- 0.41 0.011% * 0.0214% (0.04 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 LYS+ 111 20.33 +/- 0.78 0.003% * 0.0847% (0.17 0.02 0.02) = 0.000% HN ASP- 86 - HB2 LYS+ 111 20.41 +/- 0.90 0.003% * 0.0553% (0.11 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 PRO 93 19.80 +/- 0.18 0.003% * 0.0328% (0.07 0.02 0.02) = 0.000% HN GLN 30 - HB2 PRO 93 19.84 +/- 0.64 0.003% * 0.0245% (0.05 0.02 0.02) = 0.000% HN GLU- 14 - HB2 PRO 93 24.32 +/- 1.20 0.001% * 0.0375% (0.08 0.02 0.02) = 0.000% HN GLN 30 - HB2 LYS+ 111 26.61 +/- 0.86 0.000% * 0.0631% (0.13 0.02 0.02) = 0.000% HN GLU- 14 - HB2 LYS+ 111 31.35 +/- 1.10 0.000% * 0.0967% (0.20 0.02 0.02) = 0.000% HN GLU- 29 - HB2 PRO 93 21.02 +/- 0.66 0.002% * 0.0075% (0.02 0.02 0.02) = 0.000% HN GLU- 29 - HB2 LYS+ 111 28.04 +/- 0.89 0.000% * 0.0193% (0.04 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.02 A, kept. Peak 2454 (0.81, 1.89, 28.09 ppm): 5 chemical-shift based assignments, quality = 0.182, support = 4.35, residual support = 36.9: HG LEU 31 - HB3 GLN 30 4.48 +/- 0.48 33.588% * 79.7350% (0.15 5.83 50.12) = 70.859% kept QD2 LEU 73 - HB3 GLN 30 3.85 +/- 0.72 66.402% * 16.5869% (0.25 0.75 4.65) = 29.141% kept HG3 LYS+ 121 - HB3 GLN 30 20.87 +/- 1.01 0.003% * 1.7387% (0.98 0.02 0.02) = 0.000% T QD1 ILE 56 - HB3 GLN 30 18.47 +/- 0.41 0.005% * 0.8634% (0.49 0.02 0.02) = 0.000% QD2 LEU 123 - HB3 GLN 30 20.58 +/- 0.74 0.003% * 1.0759% (0.61 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.06 A, kept. Peak 2455 (0.59, 1.89, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 2.92, residual support = 4.65: QD1 LEU 73 - HB3 GLN 30 2.12 +/- 0.35 99.910% * 96.6361% (0.87 2.92 4.65) = 99.999% kept QD2 LEU 80 - HB3 GLN 30 8.52 +/- 0.47 0.041% * 0.7555% (0.99 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 GLN 30 8.71 +/- 0.71 0.041% * 0.3134% (0.41 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 GLN 30 12.46 +/- 0.44 0.004% * 0.6612% (0.87 0.02 0.02) = 0.000% QD1 LEU 63 - HB3 GLN 30 12.98 +/- 0.65 0.003% * 0.6612% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB3 GLN 30 13.97 +/- 0.93 0.002% * 0.2119% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 GLN 30 18.07 +/- 0.62 0.000% * 0.7606% (1.00 0.02 0.02) = 0.000% Distance limit 3.74 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 = 0.759, support = 0.02, residual support = 0.02: QD2 LEU 123 - HB2 GLN 30 19.94 +/- 0.83 30.190% * 54.6388% (0.97 0.02 0.02) = 56.048% kept HG3 LYS+ 121 - HB2 GLN 30 20.70 +/- 1.06 24.515% * 36.6255% (0.65 0.02 0.02) = 30.508% kept QD1 ILE 56 - HB2 GLN 30 18.61 +/- 0.40 45.295% * 8.7356% (0.15 0.02 0.02) = 13.445% kept Distance limit 3.50 A violated in 20 structures by 12.80 A, eliminated. Peak unassigned. Peak 2457 (0.59, 2.04, 28.09 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 1.23, residual support = 4.65: QD1 LEU 73 - HB2 GLN 30 2.54 +/- 0.27 99.907% * 92.3616% (0.87 1.23 4.65) = 99.999% kept QD2 LEU 80 - HB2 GLN 30 9.77 +/- 0.51 0.035% * 1.7156% (0.99 0.02 0.02) = 0.001% QG1 VAL 83 - HB2 GLN 30 10.10 +/- 0.69 0.033% * 0.7116% (0.41 0.02 0.02) = 0.000% QD1 LEU 104 - HB2 GLN 30 12.21 +/- 0.54 0.011% * 1.5015% (0.87 0.02 0.02) = 0.000% QD1 LEU 63 - HB2 GLN 30 12.76 +/- 0.69 0.008% * 1.5015% (0.87 0.02 0.02) = 0.000% QD2 LEU 63 - HB2 GLN 30 13.54 +/- 0.95 0.006% * 0.4813% (0.28 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 GLN 30 17.98 +/- 0.73 0.001% * 1.7271% (1.00 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 2458 (3.85, 2.03, 33.78 ppm): 27 chemical-shift based assignments, quality = 0.647, support = 4.77, residual support = 160.8: O T HA GLN 30 - HG3 GLN 30 2.86 +/- 0.32 97.695% * 95.9147% (0.65 4.77 160.81) = 99.998% kept HB THR 39 - HG3 GLN 30 9.58 +/- 0.90 0.107% * 0.4754% (0.76 0.02 0.02) = 0.001% HB3 SER 37 - HG3 GLN 30 9.85 +/- 0.66 0.073% * 0.3773% (0.61 0.02 0.02) = 0.000% T HD3 PRO 52 - HB2 PRO 93 6.83 +/- 0.59 0.656% * 0.0352% (0.06 0.02 4.69) = 0.000% HB2 CYS 53 - HB2 PRO 93 6.37 +/- 0.53 1.098% * 0.0121% (0.02 0.02 0.02) = 0.000% QB SER 13 - HG3 GLN 30 12.61 +/- 2.04 0.026% * 0.4981% (0.80 0.02 0.02) = 0.000% HB THR 118 - HB2 LYS+ 111 8.32 +/- 0.57 0.203% * 0.0312% (0.05 0.02 0.02) = 0.000% HB3 SER 82 - HG3 GLN 30 16.01 +/- 1.21 0.004% * 0.6166% (0.99 0.02 0.02) = 0.000% HA ILE 89 - HB2 PRO 93 9.64 +/- 0.35 0.082% * 0.0294% (0.05 0.02 0.02) = 0.000% HA ILE 89 - HB2 LYS+ 111 13.13 +/- 0.89 0.014% * 0.0758% (0.12 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 LYS+ 111 13.98 +/- 0.55 0.009% * 0.0908% (0.15 0.02 0.02) = 0.000% HA ILE 89 - HG3 GLN 30 19.16 +/- 0.86 0.001% * 0.3773% (0.61 0.02 0.02) = 0.000% HB THR 118 - HB2 PRO 93 12.29 +/- 0.30 0.018% * 0.0121% (0.02 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 LYS+ 111 14.90 +/- 0.51 0.006% * 0.0312% (0.05 0.02 0.02) = 0.000% HD3 PRO 52 - HG3 GLN 30 24.50 +/- 0.89 0.000% * 0.4517% (0.73 0.02 0.02) = 0.000% HB THR 118 - HG3 GLN 30 21.30 +/- 0.70 0.001% * 0.1551% (0.25 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLN 30 21.91 +/- 0.75 0.001% * 0.1551% (0.25 0.02 0.02) = 0.000% HB3 SER 82 - HB2 PRO 93 18.19 +/- 0.52 0.002% * 0.0480% (0.08 0.02 0.02) = 0.000% HB3 SER 82 - HB2 LYS+ 111 25.13 +/- 0.98 0.000% * 0.1239% (0.20 0.02 0.02) = 0.000% HB THR 39 - HB2 LYS+ 111 25.02 +/- 0.80 0.000% * 0.0956% (0.15 0.02 0.02) = 0.000% HB THR 39 - HB2 PRO 93 21.53 +/- 0.42 0.001% * 0.0370% (0.06 0.02 0.02) = 0.000% T HA GLN 30 - HB2 PRO 93 20.93 +/- 0.66 0.001% * 0.0314% (0.05 0.02 0.02) = 0.000% QB SER 13 - HB2 PRO 93 23.81 +/- 0.97 0.000% * 0.0388% (0.06 0.02 0.02) = 0.000% T HA GLN 30 - HB2 LYS+ 111 27.33 +/- 0.86 0.000% * 0.0809% (0.13 0.02 0.02) = 0.000% HB3 SER 37 - HB2 LYS+ 111 27.97 +/- 0.85 0.000% * 0.0758% (0.12 0.02 0.02) = 0.000% HB3 SER 37 - HB2 PRO 93 24.19 +/- 0.43 0.000% * 0.0294% (0.05 0.02 0.02) = 0.000% QB SER 13 - HB2 LYS+ 111 29.97 +/- 1.14 0.000% * 0.1001% (0.16 0.02 0.02) = 0.000% Distance limit 4.07 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 = 1.27, residual support = 13.5: HZ2 TRP 27 - QD1 LEU 31 2.40 +/- 0.16 99.994% * 99.7203% (0.87 1.27 13.50) = 100.000% kept HZ PHE 72 - QD1 LEU 31 12.60 +/- 0.71 0.006% * 0.2797% (0.15 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.773, support = 0.734, residual support = 3.1: HZ2 TRP 87 - QD1 LEU 31 3.07 +/- 0.29 92.369% * 54.3627% (0.76 0.75 2.20) = 94.251% kept HD21 ASN 28 - QD1 LEU 31 4.76 +/- 0.40 7.372% * 41.5303% (0.92 0.47 17.76) = 5.746% kept HN ALA 84 - QD1 LEU 31 9.25 +/- 0.59 0.131% * 0.5274% (0.28 0.02 0.02) = 0.001% QE PHE 60 - QD1 LEU 31 9.54 +/- 0.75 0.118% * 0.3754% (0.20 0.02 0.02) = 0.001% HN LEU 63 - QD1 LEU 31 15.76 +/- 0.60 0.006% * 1.4497% (0.76 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 31 19.60 +/- 0.71 0.001% * 1.2271% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 31 17.59 +/- 0.59 0.003% * 0.5274% (0.28 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2461 (7.82, 0.00, 23.44 ppm): 3 chemical-shift based assignments, quality = 0.769, support = 0.0199, residual support = 0.0199: HN ALA 88 - QD1 LEU 31 10.40 +/- 0.44 43.974% * 52.6698% (0.97 0.02 0.02) = 68.828% kept HN ASP- 105 - QD1 LEU 31 10.00 +/- 0.40 55.433% * 18.6164% (0.34 0.02 0.02) = 30.667% kept HN PHE 55 - QD1 LEU 31 21.29 +/- 0.73 0.593% * 28.7138% (0.53 0.02 0.02) = 0.506% Distance limit 4.25 A violated in 20 structures by 4.78 A, eliminated. Peak unassigned. Peak 2462 (7.86, 0.79, 27.16 ppm): 5 chemical-shift based assignments, quality = 0.669, support = 7.56, residual support = 232.1: HN LEU 31 - HG LEU 31 2.75 +/- 0.42 99.933% * 99.1257% (0.67 7.56 232.13) = 100.000% kept HN LYS+ 38 - HG LEU 31 10.88 +/- 0.84 0.065% * 0.2031% (0.52 0.02 0.02) = 0.000% HN ASP- 62 - HG LEU 31 20.06 +/- 0.71 0.001% * 0.2816% (0.72 0.02 0.02) = 0.000% HN ARG+ 54 - HG LEU 31 25.54 +/- 0.58 0.000% * 0.3112% (0.79 0.02 0.02) = 0.000% HN PHE 55 - HG LEU 31 25.54 +/- 0.65 0.000% * 0.0783% (0.20 0.02 0.02) = 0.000% Distance limit 3.32 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 = 232.1: O HN LEU 31 - HB3 LEU 31 3.52 +/- 0.03 99.619% * 98.2459% (0.34 7.14 232.13) = 99.997% kept HN LYS+ 38 - HB3 LEU 31 8.94 +/- 0.29 0.379% * 0.8054% (1.00 0.02 0.02) = 0.003% HN ASP- 62 - HB3 LEU 31 21.35 +/- 0.57 0.002% * 0.3318% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB3 LEU 31 27.63 +/- 0.71 0.000% * 0.6169% (0.76 0.02 0.02) = 0.000% Distance limit 3.51 A violated in 0 structures by 0.02 A, kept. Peak 2464 (8.07, 1.12, 40.94 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.91, residual support = 44.7: HN GLN 32 - HB3 LEU 31 3.66 +/- 0.15 89.767% * 98.9383% (0.76 5.91 44.68) = 99.958% kept HN ALA 34 - HB3 LEU 31 5.30 +/- 0.16 10.198% * 0.3659% (0.84 0.02 5.16) = 0.042% HN LEU 80 - HB3 LEU 31 15.45 +/- 0.61 0.017% * 0.3181% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB3 LEU 31 15.37 +/- 0.54 0.017% * 0.1644% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB3 LEU 31 25.51 +/- 0.70 0.001% * 0.2132% (0.49 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.05 A, kept. Peak 2465 (4.14, 1.33, 40.94 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 2.55, residual support = 17.8: T HA ASN 28 - HB2 LEU 31 2.37 +/- 0.38 99.624% * 94.9300% (0.73 2.55 17.76) = 99.996% kept HA1 GLY 101 - HB2 LEU 31 8.62 +/- 2.03 0.181% * 1.0175% (0.99 0.02 0.02) = 0.002% T HA ALA 34 - HB2 LEU 31 7.99 +/- 0.13 0.104% * 0.9206% (0.90 0.02 5.16) = 0.001% HA THR 26 - HB2 LEU 31 7.92 +/- 0.27 0.091% * 0.7845% (0.76 0.02 0.02) = 0.001% HA LEU 115 - HB2 LEU 31 22.19 +/- 0.38 0.000% * 0.7845% (0.76 0.02 0.02) = 0.000% HA GLU- 114 - HB2 LEU 31 25.15 +/- 0.46 0.000% * 1.0175% (0.99 0.02 0.02) = 0.000% HA CYS 53 - HB2 LEU 31 24.24 +/- 0.58 0.000% * 0.1584% (0.15 0.02 0.02) = 0.000% T HA ALA 124 - HB2 LEU 31 26.51 +/- 1.37 0.000% * 0.1584% (0.15 0.02 0.02) = 0.000% HA ARG+ 54 - HB2 LEU 31 28.64 +/- 0.65 0.000% * 0.2285% (0.22 0.02 0.02) = 0.000% Distance limit 3.89 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 = 232.1: O HN LEU 31 - HB2 LEU 31 2.42 +/- 0.15 99.977% * 98.2459% (0.34 7.14 232.13) = 100.000% kept HN LYS+ 38 - HB2 LEU 31 9.94 +/- 0.27 0.023% * 0.8054% (1.00 0.02 0.02) = 0.000% HN ASP- 62 - HB2 LEU 31 21.74 +/- 0.45 0.000% * 0.3318% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 LEU 31 27.61 +/- 0.60 0.000% * 0.6169% (0.76 0.02 0.02) = 0.000% Distance limit 3.25 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 = 44.7: HN GLN 32 - HB2 LEU 31 2.72 +/- 0.18 98.630% * 98.9383% (0.76 5.91 44.68) = 99.995% kept HN ALA 34 - HB2 LEU 31 5.61 +/- 0.10 1.361% * 0.3659% (0.84 0.02 5.16) = 0.005% HN LEU 80 - HB2 LEU 31 14.47 +/- 0.50 0.005% * 0.3181% (0.73 0.02 0.02) = 0.000% HN SER 85 - HB2 LEU 31 15.04 +/- 0.48 0.004% * 0.1644% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB2 LEU 31 25.43 +/- 0.58 0.000% * 0.2132% (0.49 0.02 0.02) = 0.000% Distance limit 3.33 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 = 232.1: O HN LEU 31 - HA LEU 31 2.76 +/- 0.02 99.813% * 98.2459% (0.34 7.14 232.13) = 99.998% kept HN LYS+ 38 - HA LEU 31 7.89 +/- 0.22 0.186% * 0.8054% (1.00 0.02 0.02) = 0.002% HN ASP- 62 - HA LEU 31 19.50 +/- 0.42 0.001% * 0.3318% (0.41 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 31 26.60 +/- 0.53 0.000% * 0.6169% (0.76 0.02 0.02) = 0.000% Distance limit 3.44 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 = 0.791, support = 4.34, residual support = 29.6: O HN GLN 32 - HA LEU 31 3.60 +/- 0.02 34.995% * 74.6822% (0.76 5.91 44.68) = 61.859% kept HN ALA 34 - HA LEU 31 3.25 +/- 0.12 64.996% * 24.7926% (0.84 1.80 5.16) = 38.141% kept HN LEU 80 - HA LEU 31 15.67 +/- 0.59 0.005% * 0.2401% (0.73 0.02 0.02) = 0.000% HN SER 85 - HA LEU 31 16.38 +/- 0.51 0.004% * 0.1241% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HA LEU 31 24.62 +/- 0.52 0.000% * 0.1610% (0.49 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.459, support = 0.0189, residual support = 1.16: QD1 LEU 73 - HA LEU 31 4.50 +/- 0.54 96.546% * 10.4319% (0.49 0.02 1.23) = 94.317% kept QG1 VAL 83 - HA LEU 31 9.38 +/- 0.67 1.504% * 17.1611% (0.80 0.02 0.02) = 2.417% QD1 LEU 104 - HA LEU 31 10.25 +/- 0.37 0.900% * 21.2420% (0.99 0.02 0.02) = 1.790% QD2 LEU 80 - HA LEU 31 10.49 +/- 0.50 0.684% * 18.5904% (0.87 0.02 0.02) = 1.192% QD1 LEU 63 - HA LEU 31 13.31 +/- 0.66 0.187% * 10.4319% (0.49 0.02 0.02) = 0.182% QG2 ILE 89 - HA LEU 31 13.57 +/- 0.32 0.155% * 4.2413% (0.20 0.02 0.02) = 0.061% QD2 LEU 115 - HA LEU 31 18.47 +/- 0.49 0.025% * 17.9012% (0.84 0.02 0.02) = 0.042% Distance limit 3.85 A violated in 16 structures by 0.68 A, eliminated. Peak unassigned. Peak 2472 (7.73, 0.08, 20.84 ppm): 7 chemical-shift based assignments, quality = 0.526, support = 3.56, residual support = 18.9: HD1 TRP 87 - QG2 VAL 83 1.80 +/- 0.06 99.822% * 96.0917% (0.53 3.56 18.90) = 99.999% kept HN TRP 27 - QG2 VAL 83 5.94 +/- 0.29 0.083% * 1.0253% (1.00 0.02 5.45) = 0.001% HE3 TRP 87 - QG2 VAL 83 5.82 +/- 0.07 0.089% * 0.4597% (0.45 0.02 18.90) = 0.000% HN ALA 91 - QG2 VAL 83 9.58 +/- 0.34 0.005% * 0.8564% (0.84 0.02 0.02) = 0.000% HN THR 39 - QG2 VAL 83 14.38 +/- 0.46 0.000% * 0.5805% (0.57 0.02 0.02) = 0.000% HN ALA 61 - QG2 VAL 83 15.31 +/- 0.53 0.000% * 0.7836% (0.76 0.02 0.02) = 0.000% HN GLU- 36 - QG2 VAL 83 13.81 +/- 0.54 0.001% * 0.2029% (0.20 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 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 14.69 +/- 0.56 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.16 A violated in 20 structures by 11.53 A, eliminated. Peak unassigned. Peak 2474 (7.17, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.449, support = 0.0195, residual support = 0.0195: QD PHE 59 - QG2 VAL 42 6.65 +/- 0.33 81.613% * 17.5479% (0.39 0.02 0.02) = 73.163% kept HE21 GLN 30 - QG2 VAL 42 9.21 +/- 1.24 15.914% * 30.1124% (0.67 0.02 0.02) = 24.481% kept HD1 TRP 27 - QG2 VAL 42 12.08 +/- 0.50 2.315% * 17.5479% (0.39 0.02 0.02) = 2.075% HH2 TRP 49 - QG2 VAL 42 18.88 +/- 0.60 0.158% * 34.7918% (0.77 0.02 0.02) = 0.281% Distance limit 3.36 A violated in 20 structures by 3.08 A, eliminated. Peak unassigned. Peak 2475 (0.98, 0.15, 20.83 ppm): 8 chemical-shift based assignments, quality = 0.782, support = 0.331, residual support = 1.45: QD2 LEU 40 - QG2 VAL 42 2.79 +/- 0.70 79.643% * 78.6712% (0.79 0.34 1.47) = 98.570% kept QD1 LEU 67 - QG2 VAL 42 4.02 +/- 0.88 17.985% * 4.7226% (0.80 0.02 0.02) = 1.336% QD2 LEU 71 - QG2 VAL 42 6.37 +/- 0.35 1.263% * 2.3038% (0.39 0.02 2.55) = 0.046% QG2 ILE 103 - QG2 VAL 42 7.11 +/- 0.68 0.290% * 4.6912% (0.79 0.02 0.02) = 0.021% HG3 LYS+ 74 - QG2 VAL 42 10.57 +/- 0.97 0.138% * 4.4773% (0.76 0.02 0.02) = 0.010% QD1 ILE 103 - QG2 VAL 42 7.83 +/- 1.06 0.300% * 1.7764% (0.30 0.02 0.02) = 0.008% QG2 ILE 119 - QG2 VAL 42 7.40 +/- 0.52 0.271% * 1.0537% (0.18 0.02 0.02) = 0.004% T HB VAL 75 - QG2 VAL 42 9.87 +/- 0.55 0.109% * 2.3038% (0.39 0.02 0.02) = 0.004% Distance limit 3.07 A violated in 2 structures by 0.17 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 = 0.991, support = 3.96, residual support = 13.5: T HZ2 TRP 27 - QD2 LEU 31 3.09 +/- 0.18 75.602% * 99.9658% (0.99 3.96 13.50) = 99.989% kept T HZ2 TRP 27 - QG2 VAL 43 4.10 +/- 0.90 24.398% * 0.0342% (0.07 0.02 8.91) = 0.011% Distance limit 3.32 A violated in 0 structures by 0.02 A, kept. Peak 2477 (6.64, 0.07, 21.81 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 3.2, residual support = 50.1: HE22 GLN 30 - QD2 LEU 31 3.95 +/- 0.07 83.863% * 99.1231% (0.90 3.20 50.12) = 99.992% kept HE22 GLN 30 - QG2 VAL 43 5.36 +/- 0.59 15.978% * 0.0419% (0.06 0.02 0.02) = 0.008% HD22 ASN 69 - QD2 LEU 31 13.68 +/- 1.47 0.064% * 0.4463% (0.65 0.02 0.02) = 0.000% HN TRP 49 - QD2 LEU 31 18.73 +/- 0.54 0.007% * 0.3358% (0.49 0.02 0.02) = 0.000% HN TRP 49 - QG2 VAL 43 13.56 +/- 0.34 0.052% * 0.0227% (0.03 0.02 0.02) = 0.000% HD22 ASN 69 - QG2 VAL 43 14.49 +/- 0.52 0.036% * 0.0302% (0.04 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 1 structures by 0.13 A, kept. Peak 2478 (4.68, 0.06, 21.48 ppm): 6 chemical-shift based assignments, quality = 0.499, support = 3.0, residual support = 60.2: O T HA VAL 43 - QG2 VAL 43 2.14 +/- 0.10 99.753% * 97.5800% (0.50 3.00 60.17) = 99.999% kept HA HIS 22 - QG2 VAL 43 7.62 +/- 0.62 0.055% * 0.8879% (0.68 0.02 0.02) = 0.001% T HA VAL 43 - QD2 LEU 31 6.28 +/- 0.52 0.176% * 0.1867% (0.14 0.02 0.02) = 0.000% HA HIS 22 - QD2 LEU 31 9.82 +/- 0.71 0.012% * 0.2548% (0.20 0.02 0.02) = 0.000% HA ASN 69 - QG2 VAL 43 13.87 +/- 0.28 0.001% * 0.8475% (0.65 0.02 0.02) = 0.000% HA ASN 69 - QD2 LEU 31 12.44 +/- 0.86 0.003% * 0.2432% (0.19 0.02 0.02) = 0.000% Distance limit 3.42 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 = 0.404, support = 1.65, residual support = 10.1: HZ3 TRP 27 - QG2 VAL 43 2.94 +/- 0.53 46.332% * 76.1545% (0.50 1.61 8.91) = 73.384% kept T HZ3 TRP 27 - QD2 LEU 31 2.80 +/- 0.13 53.668% * 23.8455% (0.14 1.76 13.50) = 26.616% kept Distance limit 3.01 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 = 0.923, support = 4.39, residual support = 43.6: HN GLN 32 - QG GLN 32 2.75 +/- 0.77 96.033% * 99.2565% (0.92 4.39 43.61) = 99.995% kept HN ALA 34 - QG GLN 32 5.74 +/- 0.32 3.960% * 0.1091% (0.22 0.02 0.41) = 0.005% HN SER 85 - QG GLN 32 17.10 +/- 1.38 0.003% * 0.4730% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QG GLN 32 15.86 +/- 1.30 0.004% * 0.0756% (0.15 0.02 0.02) = 0.000% HN THR 94 - QG GLN 32 20.00 +/- 1.06 0.001% * 0.0858% (0.18 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.00 A, kept. Peak 2481 (8.05, 2.11, 27.95 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 4.33, residual support = 43.6: O HN GLN 32 - QB GLN 32 2.32 +/- 0.17 99.030% * 99.2472% (0.92 4.33 43.61) = 99.999% kept HN ALA 34 - QB GLN 32 5.09 +/- 0.13 0.968% * 0.1105% (0.22 0.02 0.41) = 0.001% HN SER 85 - QB GLN 32 17.59 +/- 0.65 0.001% * 0.4788% (0.97 0.02 0.02) = 0.000% HN LEU 80 - QB GLN 32 16.06 +/- 0.67 0.001% * 0.0766% (0.15 0.02 0.02) = 0.000% HN THR 94 - QB GLN 32 20.09 +/- 0.41 0.000% * 0.0869% (0.18 0.02 0.02) = 0.000% Distance limit 3.14 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 = 0.208, support = 5.94, residual support = 66.4: O HN GLU- 29 - HA GLU- 29 2.70 +/- 0.01 83.819% * 26.9653% (0.14 5.98 88.13) = 68.258% kept O HN GLN 30 - HA GLU- 29 3.58 +/- 0.03 15.407% * 68.2058% (0.36 5.83 19.69) = 31.735% kept HN GLN 30 - HA GLN 32 6.84 +/- 0.10 0.319% * 0.3593% (0.55 0.02 1.58) = 0.003% HN GLN 30 - HA LYS+ 33 7.54 +/- 0.13 0.178% * 0.3697% (0.57 0.02 0.02) = 0.002% HN GLU- 29 - HA GLN 32 7.50 +/- 0.16 0.185% * 0.1385% (0.21 0.02 0.02) = 0.001% HN GLU- 29 - HA LYS+ 33 9.24 +/- 0.15 0.052% * 0.1425% (0.22 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLN 32 11.51 +/- 0.62 0.015% * 0.3258% (0.50 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 33 13.54 +/- 1.86 0.007% * 0.4262% (0.65 0.02 0.02) = 0.000% HN LYS+ 99 - HA LYS+ 33 13.01 +/- 0.41 0.007% * 0.3353% (0.51 0.02 0.02) = 0.000% HN GLU- 14 - HA GLU- 29 15.89 +/- 1.93 0.003% * 0.2696% (0.41 0.02 0.02) = 0.000% HN GLU- 14 - HA GLN 32 17.49 +/- 1.86 0.001% * 0.4142% (0.63 0.02 0.02) = 0.000% HN LYS+ 99 - HA GLU- 29 15.43 +/- 0.61 0.002% * 0.2120% (0.32 0.02 0.02) = 0.000% HN ASP- 86 - HA GLN 32 17.65 +/- 0.56 0.001% * 0.3258% (0.50 0.02 0.02) = 0.000% HN ASP- 86 - HA GLU- 29 16.53 +/- 0.41 0.002% * 0.2120% (0.32 0.02 0.02) = 0.000% HE1 HIS 122 - HA LYS+ 33 19.22 +/- 2.70 0.001% * 0.3697% (0.57 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLN 32 20.11 +/- 3.03 0.001% * 0.3593% (0.55 0.02 0.02) = 0.000% HN ASP- 86 - HA LYS+ 33 20.96 +/- 0.52 0.000% * 0.3353% (0.51 0.02 0.02) = 0.000% HE1 HIS 122 - HA GLU- 29 22.20 +/- 2.67 0.000% * 0.2338% (0.36 0.02 0.02) = 0.000% Distance limit 3.22 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 = 4.08, residual support = 42.8: O HN GLN 32 - HA GLN 32 2.74 +/- 0.03 85.237% * 86.3756% (0.39 4.15 43.61) = 98.234% kept HN GLN 32 - HA GLU- 29 3.77 +/- 0.15 13.007% * 10.1161% (0.25 0.75 0.02) = 1.756% HN GLN 32 - HA LYS+ 33 5.25 +/- 0.07 1.751% * 0.4281% (0.40 0.02 12.56) = 0.010% HN SER 85 - HA GLU- 29 17.51 +/- 0.46 0.001% * 0.4415% (0.41 0.02 0.02) = 0.000% HN SER 85 - HA GLN 32 19.27 +/- 0.53 0.001% * 0.6783% (0.63 0.02 0.02) = 0.000% HN SER 85 - HA LYS+ 33 22.25 +/- 0.51 0.000% * 0.6980% (0.65 0.02 0.02) = 0.000% HN THR 94 - HA GLN 32 21.74 +/- 0.46 0.000% * 0.3577% (0.33 0.02 0.02) = 0.000% HN THR 94 - HA GLU- 29 20.88 +/- 0.36 0.000% * 0.2328% (0.22 0.02 0.02) = 0.000% HN THR 94 - HA LYS+ 33 22.78 +/- 0.36 0.000% * 0.3681% (0.34 0.02 0.02) = 0.000% HN GLU- 79 - HA GLU- 29 18.02 +/- 0.33 0.001% * 0.0738% (0.07 0.02 0.02) = 0.000% HN GLU- 79 - HA GLN 32 21.58 +/- 0.46 0.000% * 0.1134% (0.11 0.02 0.02) = 0.000% HN GLU- 79 - HA LYS+ 33 22.99 +/- 0.44 0.000% * 0.1167% (0.11 0.02 0.02) = 0.000% Distance limit 3.04 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 = 0.664, support = 5.75, residual support = 153.2: O HN LYS+ 33 - HA LYS+ 33 2.86 +/- 0.01 76.855% * 84.1873% (0.69 5.84 159.82) = 95.490% kept O HN LYS+ 33 - HA GLN 32 3.55 +/- 0.01 20.770% * 14.7035% (0.18 3.96 12.56) = 4.507% kept HN LYS+ 33 - HA GLU- 29 5.13 +/- 0.20 2.353% * 0.0805% (0.19 0.02 0.02) = 0.003% HN CYS 21 - HA GLU- 29 12.22 +/- 0.40 0.013% * 0.1051% (0.25 0.02 0.02) = 0.000% HN CYS 21 - HA LYS+ 33 15.42 +/- 0.41 0.003% * 0.3766% (0.90 0.02 0.02) = 0.000% HN CYS 21 - HA GLN 32 15.57 +/- 0.50 0.003% * 0.0969% (0.23 0.02 0.02) = 0.000% HN ILE 89 - HA LYS+ 33 22.26 +/- 0.43 0.000% * 0.1047% (0.25 0.02 0.02) = 0.000% HN ILE 119 - HA LYS+ 33 24.89 +/- 0.39 0.000% * 0.1883% (0.45 0.02 0.02) = 0.000% HN ILE 89 - HA GLU- 29 18.94 +/- 0.32 0.001% * 0.0292% (0.07 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 32 19.59 +/- 0.52 0.001% * 0.0269% (0.06 0.02 0.02) = 0.000% HN ILE 119 - HA GLN 32 25.28 +/- 0.33 0.000% * 0.0484% (0.12 0.02 0.02) = 0.000% HN ILE 119 - HA GLU- 29 26.91 +/- 0.43 0.000% * 0.0526% (0.13 0.02 0.02) = 0.000% Distance limit 3.16 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 = 0.425, support = 0.02, residual support = 0.02: HE3 TRP 27 - QB LYS+ 33 8.55 +/- 0.29 90.383% * 5.4417% (0.14 0.02 0.02) = 60.713% kept QD PHE 60 - QB LYS+ 33 13.32 +/- 0.42 6.631% * 37.1179% (0.92 0.02 0.02) = 30.382% kept HN LYS+ 66 - QB LYS+ 33 16.15 +/- 0.62 2.129% * 18.0271% (0.45 0.02 0.02) = 4.737% kept HN LYS+ 81 - QB LYS+ 33 18.65 +/- 0.64 0.857% * 39.4132% (0.98 0.02 0.02) = 4.169% kept Distance limit 3.68 A violated in 20 structures by 4.72 A, eliminated. Peak unassigned. Peak 2488 (7.95, 1.86, 32.27 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 5.76, residual support = 159.8: O HN LYS+ 33 - QB LYS+ 33 2.28 +/- 0.31 99.993% * 99.7342% (0.97 5.76 159.82) = 100.000% kept HN CYS 21 - QB LYS+ 33 11.75 +/- 0.38 0.007% * 0.2030% (0.57 0.02 0.02) = 0.000% HN ILE 119 - QB LYS+ 33 21.20 +/- 0.55 0.000% * 0.0628% (0.18 0.02 0.02) = 0.000% Distance limit 2.98 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 = 0.923, support = 5.94, residual support = 47.6: HN ALA 34 - QB LYS+ 33 2.73 +/- 0.16 95.121% * 99.1449% (0.92 5.95 47.66) = 99.988% kept HN GLN 32 - QB LYS+ 33 4.63 +/- 0.30 4.876% * 0.2337% (0.65 0.02 12.56) = 0.012% HN LEU 80 - QB LYS+ 33 16.68 +/- 0.62 0.002% * 0.3018% (0.84 0.02 0.02) = 0.000% HN SER 85 - QB LYS+ 33 18.90 +/- 0.53 0.001% * 0.1005% (0.28 0.02 0.02) = 0.000% HN CYS 53 - QB LYS+ 33 24.44 +/- 0.45 0.000% * 0.2191% (0.61 0.02 0.02) = 0.000% Distance limit 3.24 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 = 0.337, support = 0.02, residual support = 0.02: HN GLY 16 - QB LYS+ 33 9.97 +/- 1.06 88.171% * 8.4971% (0.20 0.02 0.02) = 69.745% kept HN ILE 103 - QB LYS+ 33 15.24 +/- 0.34 7.897% * 24.3087% (0.57 0.02 0.02) = 17.871% kept HN SER 82 - QB LYS+ 33 18.49 +/- 0.71 2.563% * 34.3809% (0.80 0.02 0.02) = 8.203% kept HN GLN 90 - QB LYS+ 33 20.37 +/- 0.80 1.369% * 32.8133% (0.76 0.02 0.02) = 4.181% kept Distance limit 3.88 A violated in 20 structures by 5.87 A, eliminated. Peak unassigned. Peak 2491 (4.02, 1.55, 25.23 ppm): 24 chemical-shift based assignments, quality = 0.526, support = 5.63, residual support = 159.6: O HA LYS+ 33 - HG2 LYS+ 33 3.87 +/- 0.03 79.422% * 94.3510% (0.53 5.64 159.82) = 99.889% kept HB2 SER 37 - HG2 LYS+ 33 6.08 +/- 1.51 12.988% * 0.5311% (0.84 0.02 0.02) = 0.092% HA GLU- 29 - HG2 LYS+ 33 7.22 +/- 1.06 3.217% * 0.2386% (0.38 0.02 0.02) = 0.010% HA VAL 70 - HG2 LYS+ 33 9.41 +/- 1.56 0.576% * 0.5311% (0.84 0.02 0.02) = 0.004% HB2 SER 82 - QG LYS+ 81 6.82 +/- 0.66 3.441% * 0.0846% (0.13 0.02 13.08) = 0.004% HA1 GLY 16 - HG2 LYS+ 33 12.23 +/- 1.42 0.110% * 0.3095% (0.49 0.02 0.02) = 0.000% HA VAL 18 - HG2 LYS+ 33 11.51 +/- 1.00 0.135% * 0.2169% (0.34 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 106 14.48 +/- 0.59 0.030% * 0.3221% (0.51 0.02 0.02) = 0.000% HA VAL 70 - HG2 LYS+ 106 15.94 +/- 0.92 0.017% * 0.3221% (0.51 0.02 0.02) = 0.000% HA GLU- 29 - QG LYS+ 81 16.93 +/- 0.45 0.011% * 0.1142% (0.18 0.02 0.02) = 0.000% HA VAL 18 - HG2 LYS+ 106 17.89 +/- 1.27 0.009% * 0.1315% (0.21 0.02 0.02) = 0.000% HB2 SER 37 - HG2 LYS+ 106 20.63 +/- 1.05 0.004% * 0.3221% (0.51 0.02 0.02) = 0.000% HA VAL 18 - QG LYS+ 81 17.13 +/- 0.46 0.011% * 0.1038% (0.16 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 33 20.31 +/- 1.01 0.004% * 0.1768% (0.28 0.02 0.02) = 0.000% HA LYS+ 33 - HG2 LYS+ 106 21.08 +/- 1.34 0.003% * 0.2029% (0.32 0.02 0.02) = 0.000% HB2 SER 82 - HG2 LYS+ 106 19.46 +/- 1.33 0.005% * 0.1072% (0.17 0.02 0.02) = 0.000% HA VAL 70 - QG LYS+ 81 22.21 +/- 0.38 0.002% * 0.2543% (0.40 0.02 0.02) = 0.000% HA1 GLY 16 - HG2 LYS+ 106 21.47 +/- 1.32 0.003% * 0.1877% (0.30 0.02 0.02) = 0.000% HA GLN 116 - HG2 LYS+ 33 25.51 +/- 1.37 0.001% * 0.5311% (0.84 0.02 0.02) = 0.000% HA GLU- 29 - HG2 LYS+ 106 21.37 +/- 1.69 0.003% * 0.1447% (0.23 0.02 0.02) = 0.000% HA GLN 116 - QG LYS+ 81 23.44 +/- 0.49 0.002% * 0.2543% (0.40 0.02 0.02) = 0.000% HA LYS+ 33 - QG LYS+ 81 21.73 +/- 0.49 0.003% * 0.1602% (0.25 0.02 0.02) = 0.000% HB2 SER 37 - QG LYS+ 81 24.24 +/- 0.83 0.001% * 0.2543% (0.40 0.02 0.02) = 0.000% HA1 GLY 16 - QG LYS+ 81 23.29 +/- 0.62 0.002% * 0.1482% (0.23 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.10 A, kept. Peak 2492 (0.79, 1.27, 17.92 ppm): 6 chemical-shift based assignments, quality = 0.979, support = 0.02, residual support = 112.3: T QD1 ILE 56 - QG2 ILE 56 3.26 +/- 0.01 99.829% * 28.4642% (0.98 0.02 112.45) = 99.898% kept QD2 LEU 73 - QG2 ILE 56 10.51 +/- 0.59 0.096% * 23.2528% (0.80 0.02 0.02) = 0.079% HG3 LYS+ 121 - QG2 ILE 56 14.08 +/- 0.73 0.016% * 21.0868% (0.73 0.02 0.02) = 0.012% QD2 LEU 123 - QG2 ILE 56 12.67 +/- 0.51 0.030% * 3.9300% (0.14 0.02 0.02) = 0.004% HG LEU 31 - QG2 ILE 56 16.54 +/- 0.57 0.006% * 18.7856% (0.65 0.02 0.02) = 0.004% T QG1 VAL 41 - QG2 ILE 56 13.16 +/- 0.33 0.023% * 4.4806% (0.15 0.02 0.02) = 0.004% Distance limit 2.77 A violated in 20 structures by 0.49 A, eliminated. Peak unassigned. 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 2.64 +/- 0.24 99.954% * 29.1279% (0.99 0.02 0.02) = 99.983% kept HA GLU- 114 - QG2 ILE 56 10.29 +/- 0.37 0.036% * 7.3280% (0.25 0.02 0.02) = 0.009% T HA ILE 19 - QG2 ILE 56 13.03 +/- 0.34 0.008% * 24.5469% (0.84 0.02 0.02) = 0.007% HA THR 26 - QG2 ILE 56 18.54 +/- 0.39 0.001% * 16.6381% (0.57 0.02 0.02) = 0.001% HA GLU- 25 - QG2 ILE 56 19.74 +/- 0.31 0.001% * 17.8247% (0.61 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 ILE 56 18.94 +/- 1.28 0.001% * 4.5344% (0.15 0.02 0.02) = 0.000% Distance limit 3.14 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 = 0.7, support = 1.27, residual support = 8.74: HA ALA 110 - QG2 ILE 56 3.36 +/- 0.09 87.877% * 12.0826% (0.65 0.71 6.73) = 80.392% kept HA PHE 55 - QG2 ILE 56 5.91 +/- 0.07 2.974% * 86.7254% (0.92 3.56 17.05) = 19.531% kept HA THR 46 - QG2 ILE 56 4.96 +/- 0.22 8.912% * 0.1043% (0.20 0.02 0.02) = 0.070% HA GLN 90 - QG2 ILE 56 10.39 +/- 0.65 0.110% * 0.4028% (0.76 0.02 0.02) = 0.003% HA VAL 42 - QG2 ILE 56 10.58 +/- 0.32 0.092% * 0.4221% (0.80 0.02 0.02) = 0.003% HA GLN 17 - QG2 ILE 56 12.60 +/- 0.51 0.033% * 0.1314% (0.25 0.02 0.02) = 0.000% HA SER 37 - QG2 ILE 56 22.43 +/- 0.31 0.001% * 0.1314% (0.25 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.03 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 10.62 +/- 0.27 100.000% *100.0000% (0.73 0.02 0.02) = 100.000% kept Distance limit 2.97 A violated in 20 structures by 7.64 A, eliminated. Peak unassigned. Peak 2496 (7.40, 1.27, 17.92 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 4.76, residual support = 20.1: HN ALA 57 - QG2 ILE 56 2.57 +/- 0.19 99.941% * 99.0124% (0.92 4.76 20.15) = 100.000% kept HE21 GLN 116 - QG2 ILE 56 9.78 +/- 0.95 0.041% * 0.3913% (0.87 0.02 0.02) = 0.000% HE21 GLN 90 - QG2 ILE 56 13.03 +/- 0.88 0.007% * 0.3768% (0.84 0.02 0.02) = 0.000% HN ALA 120 - QG2 ILE 56 11.76 +/- 0.40 0.011% * 0.2196% (0.49 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 2497 (7.60, 1.27, 17.92 ppm): 7 chemical-shift based assignments, quality = 0.647, support = 5.65, residual support = 112.4: HN ILE 56 - QG2 ILE 56 3.00 +/- 0.13 95.900% * 98.2760% (0.65 5.65 112.45) = 99.993% kept HN LYS+ 111 - QG2 ILE 56 5.37 +/- 0.21 3.213% * 0.1495% (0.28 0.02 2.27) = 0.005% HN LEU 63 - QG2 ILE 56 8.22 +/- 0.26 0.246% * 0.4110% (0.76 0.02 0.02) = 0.001% QE PHE 60 - QG2 ILE 56 7.06 +/- 0.36 0.619% * 0.1064% (0.20 0.02 0.02) = 0.001% HZ2 TRP 87 - QG2 ILE 56 15.06 +/- 0.55 0.006% * 0.4110% (0.76 0.02 0.02) = 0.000% HN ALA 84 - QG2 ILE 56 13.46 +/- 0.30 0.012% * 0.1495% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - QG2 ILE 56 17.38 +/- 0.45 0.003% * 0.4965% (0.92 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.08 A, kept. Peak 2498 (3.86, 1.28, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.796, support = 2.58, residual support = 7.46: T HB THR 39 - QB ALA 34 3.03 +/- 0.37 79.729% * 71.0782% (0.80 2.68 7.97) = 93.238% kept HB3 SER 37 - QB ALA 34 4.11 +/- 0.22 15.514% * 26.4053% (0.69 1.17 0.32) = 6.740% kept HA GLN 30 - QB ALA 34 4.99 +/- 0.26 4.711% * 0.2875% (0.44 0.02 0.28) = 0.022% QB SER 13 - QB ALA 34 12.76 +/- 2.08 0.029% * 0.5452% (0.83 0.02 0.02) = 0.000% HB3 SER 82 - QB ALA 34 15.73 +/- 0.67 0.005% * 0.5854% (0.89 0.02 0.02) = 0.000% HA ILE 89 - QB ALA 34 15.88 +/- 0.31 0.005% * 0.4513% (0.69 0.02 0.02) = 0.000% HB THR 118 - QB ALA 34 15.01 +/- 0.20 0.006% * 0.2217% (0.34 0.02 0.02) = 0.000% HD3 PRO 52 - QB ALA 34 22.23 +/- 0.60 0.001% * 0.3344% (0.51 0.02 0.02) = 0.000% HB2 CYS 53 - QB ALA 34 20.29 +/- 0.38 0.001% * 0.0911% (0.14 0.02 0.02) = 0.000% Distance limit 3.61 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 = 5.16: HA LEU 31 - QB ALA 34 2.59 +/- 0.16 100.000% *100.0000% (0.65 0.75 5.16) = 100.000% kept Distance limit 3.30 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 = 9.28: T QG1 VAL 41 - QB ALA 34 1.90 +/- 0.14 98.566% * 97.1548% (0.75 2.96 9.28) = 99.990% kept HG LEU 31 - QB ALA 34 5.16 +/- 0.77 0.801% * 0.7262% (0.83 0.02 5.16) = 0.006% QD2 LEU 73 - QB ALA 34 4.85 +/- 0.34 0.478% * 0.6299% (0.72 0.02 0.02) = 0.003% QG1 VAL 43 - QB ALA 34 5.74 +/- 0.21 0.148% * 0.5089% (0.58 0.02 0.02) = 0.001% T QG2 VAL 18 - QB ALA 34 9.78 +/- 0.34 0.006% * 0.3234% (0.37 0.02 0.02) = 0.000% QG2 THR 46 - QB ALA 34 13.35 +/- 0.45 0.001% * 0.2428% (0.28 0.02 0.02) = 0.000% T QD1 ILE 56 - QB ALA 34 15.69 +/- 0.22 0.000% * 0.4139% (0.47 0.02 0.02) = 0.000% Distance limit 2.55 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 = 3.27, residual support = 18.3: HN ASN 35 - QB ALA 34 2.91 +/- 0.07 99.919% * 98.5842% (0.62 3.27 18.29) = 100.000% kept HN PHE 97 - QB ALA 34 9.65 +/- 0.15 0.075% * 0.2706% (0.28 0.02 0.02) = 0.000% HN ALA 12 - QB ALA 34 16.00 +/- 1.47 0.005% * 0.8747% (0.89 0.02 0.02) = 0.000% HN LEU 115 - QB ALA 34 18.12 +/- 0.29 0.002% * 0.2706% (0.28 0.02 0.02) = 0.000% Distance limit 3.39 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 2.02 +/- 0.09 99.996% * 98.4221% (0.58 3.83 26.10) = 100.000% kept HN THR 26 - QB ALA 34 11.23 +/- 0.18 0.004% * 0.2207% (0.25 0.02 0.02) = 0.000% HN LEU 80 - QB ALA 34 15.15 +/- 0.45 0.001% * 0.6065% (0.69 0.02 0.02) = 0.000% HN CYS 53 - QB ALA 34 20.81 +/- 0.29 0.000% * 0.7507% (0.85 0.02 0.02) = 0.000% Distance limit 2.91 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 2.77 +/- 0.02 99.640% * 98.3425% (0.87 3.63 26.10) = 99.999% kept HN GLN 32 - HA ALA 34 7.09 +/- 0.11 0.358% * 0.1560% (0.25 0.02 0.41) = 0.001% HN LEU 80 - HA ALA 34 20.21 +/- 0.53 0.001% * 0.5600% (0.89 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 34 26.77 +/- 0.32 0.000% * 0.5309% (0.85 0.02 0.02) = 0.000% HN ALA 34 - HA ALA 124 22.93 +/- 1.30 0.000% * 0.1243% (0.20 0.02 0.02) = 0.000% HN CYS 53 - HA ALA 124 28.42 +/- 0.53 0.000% * 0.1219% (0.19 0.02 0.02) = 0.000% HN GLN 32 - HA ALA 124 26.94 +/- 1.34 0.000% * 0.0358% (0.06 0.02 0.02) = 0.000% HN LEU 80 - HA ALA 124 33.48 +/- 0.89 0.000% * 0.1286% (0.21 0.02 0.02) = 0.000% Distance limit 3.64 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 = 0.882, support = 2.25, residual support = 6.33: HB THR 39 - HA ALA 34 2.63 +/- 0.35 43.536% * 79.9894% (0.88 2.71 7.97) = 78.552% kept HB3 SER 37 - HA ALA 34 2.45 +/- 0.26 56.322% * 16.8820% (0.89 0.56 0.32) = 21.448% kept HA GLN 30 - HA ALA 34 6.71 +/- 0.31 0.136% * 0.1056% (0.16 0.02 0.28) = 0.000% QB SER 13 - HA ALA 34 14.26 +/- 2.71 0.003% * 0.5819% (0.87 0.02 0.02) = 0.000% HB THR 118 - HA ALA 124 14.12 +/- 0.51 0.002% * 0.1058% (0.16 0.02 0.02) = 0.000% HB THR 118 - HA ALA 34 19.47 +/- 0.27 0.000% * 0.4608% (0.69 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 34 21.46 +/- 0.37 0.000% * 0.6016% (0.89 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 34 21.06 +/- 0.79 0.000% * 0.4378% (0.65 0.02 0.02) = 0.000% HB THR 39 - HA ALA 124 18.24 +/- 1.31 0.000% * 0.1357% (0.20 0.02 0.02) = 0.000% HB3 SER 37 - HA ALA 124 20.57 +/- 1.30 0.000% * 0.1381% (0.21 0.02 0.02) = 0.000% QB SER 13 - HA ALA 124 24.05 +/- 2.16 0.000% * 0.1336% (0.20 0.02 0.02) = 0.000% HA ILE 89 - HA ALA 124 27.88 +/- 1.05 0.000% * 0.1381% (0.21 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 34 28.64 +/- 0.75 0.000% * 0.1342% (0.20 0.02 0.02) = 0.000% HA GLN 30 - HA ALA 124 25.89 +/- 1.29 0.000% * 0.0242% (0.04 0.02 0.02) = 0.000% HB3 SER 82 - HA ALA 124 35.40 +/- 1.27 0.000% * 0.1005% (0.15 0.02 0.02) = 0.000% HD3 PRO 52 - HA ALA 124 31.01 +/- 0.79 0.000% * 0.0308% (0.05 0.02 0.02) = 0.000% Distance limit 3.45 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 = 4.02, residual support = 54.1: O T HA ASN 35 - HB2 ASN 35 2.76 +/- 0.04 99.690% * 96.2731% (0.90 4.02 54.15) = 99.999% kept HA LYS+ 99 - HB2 ASN 35 7.84 +/- 0.54 0.210% * 0.4082% (0.76 0.02 0.02) = 0.001% T HA LEU 40 - HB2 ASN 35 9.39 +/- 0.32 0.065% * 0.3455% (0.65 0.02 0.02) = 0.000% T HA ASN 35 - HB2 ASN 28 11.58 +/- 0.34 0.019% * 0.1490% (0.28 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 35 15.90 +/- 1.29 0.003% * 0.2395% (0.45 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 ASN 28 14.34 +/- 0.66 0.005% * 0.1270% (0.24 0.02 0.02) = 0.000% T HA LEU 40 - HB2 ASN 28 15.52 +/- 0.40 0.003% * 0.1075% (0.20 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 35 19.33 +/- 2.43 0.001% * 0.2395% (0.45 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 35 23.56 +/- 1.17 0.000% * 0.5236% (0.98 0.02 0.02) = 0.000% T HA GLU- 15 - HB2 ASN 28 17.36 +/- 0.93 0.002% * 0.0745% (0.14 0.02 0.02) = 0.000% HA SER 13 - HB2 ASN 28 20.35 +/- 2.65 0.001% * 0.0745% (0.14 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 35 27.04 +/- 0.42 0.000% * 0.4931% (0.92 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 35 25.69 +/- 0.37 0.000% * 0.2600% (0.49 0.02 0.02) = 0.000% HA ILE 56 - HB2 ASN 28 26.66 +/- 0.42 0.000% * 0.1534% (0.29 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 35 30.13 +/- 0.43 0.000% * 0.2196% (0.41 0.02 0.02) = 0.000% HA LEU 123 - HB2 ASN 28 28.80 +/- 1.07 0.000% * 0.1629% (0.30 0.02 0.02) = 0.000% HA PRO 58 - HB2 ASN 28 26.00 +/- 0.39 0.000% * 0.0809% (0.15 0.02 0.02) = 0.000% HA ASP- 113 - HB2 ASN 28 31.94 +/- 0.48 0.000% * 0.0683% (0.13 0.02 0.02) = 0.000% Distance limit 3.34 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 = 5.53, residual support = 54.1: O HN ASN 35 - HB2 ASN 35 2.12 +/- 0.04 99.971% * 98.5941% (0.57 5.53 54.15) = 100.000% kept HN LYS+ 99 - HB2 ASN 35 9.31 +/- 0.56 0.015% * 0.3564% (0.57 0.02 0.02) = 0.000% HN ASN 35 - HB2 ASN 28 9.59 +/- 0.26 0.012% * 0.1109% (0.18 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 35 18.40 +/- 3.19 0.000% * 0.3064% (0.49 0.02 0.02) = 0.000% HN LYS+ 99 - HB2 ASN 28 14.92 +/- 0.68 0.001% * 0.1109% (0.18 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 35 18.08 +/- 1.79 0.000% * 0.2147% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASN 28 18.97 +/- 1.92 0.000% * 0.0668% (0.11 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 35 21.57 +/- 2.11 0.000% * 0.1102% (0.18 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASN 28 22.54 +/- 2.79 0.000% * 0.0953% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB2 ASN 28 22.79 +/- 2.40 0.000% * 0.0343% (0.05 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.00 A, kept. Peak 2508 (7.37, 2.95, 38.12 ppm): 10 chemical-shift based assignments, quality = 1.0, support = 3.58, residual support = 54.1: O HD21 ASN 35 - HB2 ASN 35 2.41 +/- 0.33 99.957% * 98.4619% (1.00 3.58 54.15) = 100.000% kept HD21 ASN 35 - HB2 ASN 28 9.15 +/- 0.90 0.036% * 0.1709% (0.31 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 28 13.38 +/- 0.57 0.004% * 0.1306% (0.24 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 ASN 35 18.84 +/- 0.90 0.001% * 0.4199% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 35 19.10 +/- 0.41 0.001% * 0.1527% (0.28 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 28 19.62 +/- 2.30 0.001% * 0.0426% (0.08 0.02 0.02) = 0.000% HE21 GLN 90 - HB2 ASN 35 23.98 +/- 1.51 0.000% * 0.1370% (0.25 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 35 29.35 +/- 0.96 0.000% * 0.3332% (0.61 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 ASN 28 24.71 +/- 0.90 0.000% * 0.1037% (0.19 0.02 0.02) = 0.000% HN LEU 67 - HB2 ASN 28 22.53 +/- 0.52 0.000% * 0.0475% (0.09 0.02 0.02) = 0.000% Distance limit 3.67 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 = 0.968, support = 2.28, residual support = 7.51: T HA GLN 32 - HB2 ASN 35 2.63 +/- 0.18 87.660% * 77.8339% (0.99 2.22 6.93) = 97.428% kept T HA GLU- 29 - HB2 ASN 28 3.77 +/- 0.03 10.633% * 16.9142% (0.11 4.51 29.38) = 2.568% kept T HA LYS+ 33 - HB2 ASN 35 5.33 +/- 0.18 1.297% * 0.1572% (0.22 0.02 0.65) = 0.003% T HA GLN 32 - HB2 ASN 28 7.08 +/- 0.36 0.256% * 0.2178% (0.31 0.02 0.02) = 0.001% T HA GLU- 29 - HB2 ASN 35 8.22 +/- 0.21 0.100% * 0.2409% (0.34 0.02 0.02) = 0.000% T HA LYS+ 33 - HB2 ASN 28 10.09 +/- 0.21 0.029% * 0.0489% (0.07 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 28 11.89 +/- 1.00 0.013% * 0.0985% (0.14 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 35 16.49 +/- 0.69 0.002% * 0.2651% (0.38 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 28 13.98 +/- 0.47 0.004% * 0.0825% (0.12 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 35 21.15 +/- 0.72 0.000% * 0.6923% (0.98 0.02 0.02) = 0.000% HB2 SER 82 - HB2 ASN 35 19.06 +/- 1.31 0.001% * 0.3167% (0.45 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 35 18.78 +/- 1.32 0.001% * 0.2651% (0.38 0.02 0.02) = 0.000% QB SER 85 - HB2 ASN 35 18.80 +/- 0.71 0.001% * 0.2651% (0.38 0.02 0.02) = 0.000% HA ALA 88 - HB2 ASN 28 18.13 +/- 0.33 0.001% * 0.2154% (0.30 0.02 0.02) = 0.000% HA VAL 18 - HB2 ASN 28 16.55 +/- 0.54 0.002% * 0.0825% (0.12 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 35 21.21 +/- 0.71 0.000% * 0.3167% (0.45 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 28 22.49 +/- 0.68 0.000% * 0.1835% (0.26 0.02 0.02) = 0.000% HA SER 48 - HB2 ASN 35 27.66 +/- 0.73 0.000% * 0.5899% (0.84 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 35 29.60 +/- 0.75 0.000% * 0.6923% (0.98 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 ASN 28 21.29 +/- 0.88 0.000% * 0.0825% (0.12 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 ASN 28 26.28 +/- 0.49 0.000% * 0.2154% (0.30 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 ASN 28 23.47 +/- 0.76 0.000% * 0.0985% (0.14 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 35 24.89 +/- 0.75 0.000% * 0.0956% (0.14 0.02 0.02) = 0.000% HA ALA 120 - HB2 ASN 28 29.29 +/- 0.68 0.000% * 0.0297% (0.04 0.02 0.02) = 0.000% Distance limit 3.67 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 = 4.82, residual support = 45.5: QB GLU- 36 - HB3 ASN 35 3.63 +/- 0.10 98.911% * 98.6003% (0.99 4.82 45.51) = 99.999% kept HB2 LYS+ 38 - HB3 ASN 35 8.03 +/- 0.19 0.864% * 0.0722% (0.18 0.02 0.02) = 0.001% HB3 GLU- 29 - HB3 ASN 35 10.93 +/- 0.32 0.133% * 0.3807% (0.92 0.02 0.02) = 0.001% HG3 GLU- 29 - HB3 ASN 35 11.78 +/- 0.41 0.089% * 0.2335% (0.57 0.02 0.02) = 0.000% HB3 GLU- 79 - HB3 ASN 35 21.88 +/- 0.85 0.002% * 0.3980% (0.97 0.02 0.02) = 0.000% HB2 GLN 90 - HB3 ASN 35 25.99 +/- 0.94 0.001% * 0.3152% (0.76 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2511 (2.15, 2.95, 38.12 ppm): 12 chemical-shift based assignments, quality = 0.713, support = 4.92, residual support = 39.9: QB GLU- 36 - HB2 ASN 35 4.76 +/- 0.10 21.942% * 72.1956% (0.99 5.28 45.51) = 65.089% kept HG3 GLU- 29 - HB2 ASN 28 3.92 +/- 0.18 68.116% * 10.4103% (0.18 4.29 29.38) = 29.136% kept HB3 GLU- 29 - HB2 ASN 28 5.57 +/- 0.33 8.664% * 16.2096% (0.29 4.09 29.38) = 5.770% kept HB3 GLU- 29 - HB2 ASN 35 10.11 +/- 0.27 0.239% * 0.2546% (0.92 0.02 0.02) = 0.003% HB2 LYS+ 38 - HB2 ASN 35 8.50 +/- 0.27 0.671% * 0.0483% (0.18 0.02 0.02) = 0.001% HG3 GLU- 29 - HB2 ASN 35 10.93 +/- 0.30 0.146% * 0.1562% (0.57 0.02 0.02) = 0.001% QB GLU- 36 - HB2 ASN 28 10.79 +/- 0.36 0.162% * 0.0850% (0.31 0.02 0.02) = 0.001% T HB3 GLU- 79 - HB2 ASN 28 13.57 +/- 0.62 0.041% * 0.0828% (0.30 0.02 0.02) = 0.000% HB3 GLU- 79 - HB2 ASN 35 20.31 +/- 0.85 0.004% * 0.2662% (0.97 0.02 0.02) = 0.000% T HB2 GLN 90 - HB2 ASN 28 19.53 +/- 1.05 0.005% * 0.0656% (0.24 0.02 0.02) = 0.000% HB2 GLN 90 - HB2 ASN 35 24.28 +/- 0.94 0.001% * 0.2108% (0.76 0.02 0.02) = 0.000% HB2 LYS+ 38 - HB2 ASN 28 17.21 +/- 0.39 0.010% * 0.0150% (0.05 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.01 A, kept. Peak 2512 (4.00, 2.86, 38.12 ppm): 10 chemical-shift based assignments, quality = 0.515, support = 2.03, residual support = 6.52: HA GLN 32 - HB3 ASN 35 3.20 +/- 0.20 94.295% * 43.2406% (0.49 2.08 6.93) = 93.500% kept HA LYS+ 33 - HB3 ASN 35 5.21 +/- 0.12 5.475% * 51.7371% (0.92 1.31 0.65) = 6.496% kept HA GLU- 29 - HB3 ASN 35 9.01 +/- 0.29 0.196% * 0.8466% (0.99 0.02 0.02) = 0.004% HA VAL 70 - HB3 ASN 35 12.60 +/- 0.29 0.028% * 0.5526% (0.65 0.02 0.02) = 0.000% T HA VAL 18 - HB3 ASN 35 17.71 +/- 0.70 0.004% * 0.8523% (1.00 0.02 0.02) = 0.000% HB2 SER 82 - HB3 ASN 35 20.52 +/- 1.34 0.001% * 0.8523% (1.00 0.02 0.02) = 0.000% HA ALA 88 - HB3 ASN 35 22.78 +/- 0.74 0.001% * 0.4494% (0.53 0.02 0.02) = 0.000% HA GLN 116 - HB3 ASN 35 27.95 +/- 0.34 0.000% * 0.5526% (0.65 0.02 0.02) = 0.000% HA SER 48 - HB3 ASN 35 29.29 +/- 0.73 0.000% * 0.6528% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 ASN 35 31.29 +/- 0.74 0.000% * 0.2636% (0.31 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 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 99.761% * 97.1954% (0.90 3.95 54.15) = 99.999% kept HA LYS+ 99 - HB3 ASN 35 8.80 +/- 0.53 0.171% * 0.4195% (0.76 0.02 0.02) = 0.001% HA LEU 40 - HB3 ASN 35 10.30 +/- 0.27 0.062% * 0.3551% (0.65 0.02 0.02) = 0.000% HA GLU- 15 - HB3 ASN 35 16.57 +/- 1.36 0.004% * 0.2461% (0.45 0.02 0.02) = 0.000% HA SER 13 - HB3 ASN 35 19.54 +/- 2.54 0.002% * 0.2461% (0.45 0.02 0.02) = 0.000% HA LEU 123 - HB3 ASN 35 24.28 +/- 1.16 0.000% * 0.5381% (0.98 0.02 0.02) = 0.000% HA ILE 56 - HB3 ASN 35 28.57 +/- 0.38 0.000% * 0.5067% (0.92 0.02 0.02) = 0.000% HA PRO 58 - HB3 ASN 35 27.03 +/- 0.35 0.000% * 0.2672% (0.49 0.02 0.02) = 0.000% HA ASP- 113 - HB3 ASN 35 31.50 +/- 0.42 0.000% * 0.2257% (0.41 0.02 0.02) = 0.000% Distance limit 3.41 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 2.74 +/- 0.34 99.998% * 98.8497% (1.00 3.26 54.15) = 100.000% kept HD2 HIS 22 - HB3 ASN 35 20.28 +/- 0.86 0.001% * 0.4631% (0.76 0.02 0.02) = 0.000% HN LEU 67 - HB3 ASN 35 19.98 +/- 0.40 0.001% * 0.1685% (0.28 0.02 0.02) = 0.000% HE21 GLN 90 - HB3 ASN 35 25.66 +/- 1.51 0.000% * 0.1511% (0.25 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASN 35 31.05 +/- 0.95 0.000% * 0.3676% (0.61 0.02 0.02) = 0.000% Distance limit 3.49 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 = 45.5: HN GLU- 36 - HB3 ASN 35 2.39 +/- 0.08 99.785% * 98.9716% (0.97 5.91 45.51) = 99.999% kept HN THR 39 - HB3 ASN 35 6.83 +/- 0.15 0.189% * 0.3112% (0.90 0.02 0.02) = 0.001% HN LYS+ 102 - HB3 ASN 35 10.11 +/- 1.12 0.022% * 0.2898% (0.84 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 ASN 35 16.43 +/- 0.70 0.001% * 0.3203% (0.92 0.02 0.02) = 0.000% HN TRP 27 - HB3 ASN 35 13.72 +/- 0.29 0.003% * 0.1071% (0.31 0.02 0.02) = 0.000% Distance limit 3.51 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 2.96 +/- 0.07 99.999% * 99.6792% (0.97 5.59 54.15) = 100.000% kept HN ALA 12 - HB3 ASN 35 21.52 +/- 2.25 0.001% * 0.3208% (0.87 0.02 0.02) = 0.000% Distance limit 3.12 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 3.73 +/- 0.16 100.000% *100.0000% (0.99 3.26 54.15) = 100.000% kept Distance limit 4.08 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 = 45.5: HN GLU- 36 - HB2 ASN 35 3.23 +/- 0.08 98.279% * 98.9280% (0.92 6.05 45.51) = 99.996% kept HN THR 39 - HB2 ASN 35 6.66 +/- 0.17 1.299% * 0.1863% (0.53 0.02 0.02) = 0.002% HN LYS+ 102 - HB2 ASN 35 9.21 +/- 1.21 0.253% * 0.3533% (1.00 0.02 0.02) = 0.001% HN GLU- 36 - HB2 ASN 28 10.91 +/- 0.33 0.068% * 0.1017% (0.29 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 28 11.05 +/- 0.38 0.064% * 0.0624% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HB2 ASN 35 14.74 +/- 0.70 0.012% * 0.2005% (0.57 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 ASN 28 15.13 +/- 1.44 0.011% * 0.1099% (0.31 0.02 0.02) = 0.000% HN THR 39 - HB2 ASN 28 14.20 +/- 0.30 0.014% * 0.0580% (0.16 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 0 structures by 0.00 A, kept. Peak 2519 (4.09, 2.15, 30.04 ppm): 10 chemical-shift based assignments, quality = 0.835, support = 4.87, residual support = 82.8: O T HA GLU- 36 - QB GLU- 36 2.31 +/- 0.18 99.995% * 98.7398% (0.84 4.87 82.79) = 100.000% kept T HA GLU- 36 - HB3 GLU- 29 13.01 +/- 0.41 0.003% * 0.1257% (0.26 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 GLU- 29 17.58 +/- 0.92 0.001% * 0.1093% (0.22 0.02 0.02) = 0.000% HA LYS+ 66 - QB GLU- 36 20.55 +/- 0.54 0.000% * 0.2555% (0.53 0.02 0.02) = 0.000% HA LYS+ 81 - QB GLU- 36 22.77 +/- 0.60 0.000% * 0.3527% (0.73 0.02 0.02) = 0.000% HA ALA 124 - QB GLU- 36 23.05 +/- 1.31 0.000% * 0.1499% (0.31 0.02 0.02) = 0.000% HA LYS+ 66 - HB3 GLU- 29 23.43 +/- 0.66 0.000% * 0.0792% (0.16 0.02 0.02) = 0.000% HA ARG+ 54 - QB GLU- 36 31.17 +/- 0.54 0.000% * 0.1081% (0.22 0.02 0.02) = 0.000% HA ALA 124 - HB3 GLU- 29 30.01 +/- 1.26 0.000% * 0.0464% (0.10 0.02 0.02) = 0.000% HA ARG+ 54 - HB3 GLU- 29 29.02 +/- 0.84 0.000% * 0.0335% (0.07 0.02 0.02) = 0.000% Distance limit 3.07 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 = 19.2: HN SER 37 - QB GLU- 36 3.44 +/- 0.22 88.753% * 95.6904% (0.45 3.71 19.20) = 99.966% kept HN LYS+ 33 - QB GLU- 36 5.19 +/- 0.24 7.826% * 0.3195% (0.28 0.02 0.02) = 0.029% HN LYS+ 33 - HB3 GLU- 29 6.13 +/- 0.37 3.219% * 0.0990% (0.09 0.02 0.02) = 0.004% HN CYS 21 - HB3 GLU- 29 10.61 +/- 0.77 0.121% * 0.3435% (0.30 0.02 0.02) = 0.000% HN SER 37 - HB3 GLU- 29 11.55 +/- 0.44 0.069% * 0.1596% (0.14 0.02 0.02) = 0.000% HN CYS 21 - QB GLU- 36 16.98 +/- 0.51 0.006% * 1.1089% (0.97 0.02 0.02) = 0.000% HN ILE 89 - QB GLU- 36 21.86 +/- 0.50 0.001% * 0.7433% (0.65 0.02 0.02) = 0.000% HN ILE 119 - QB GLU- 36 23.96 +/- 0.42 0.001% * 0.9967% (0.87 0.02 0.02) = 0.000% HN ILE 89 - HB3 GLU- 29 19.38 +/- 0.70 0.003% * 0.2303% (0.20 0.02 0.02) = 0.000% HN ILE 119 - HB3 GLU- 29 26.72 +/- 0.60 0.000% * 0.3088% (0.27 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.02 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 2.11 +/- 0.07 99.867% * 99.0365% (0.69 7.31 82.79) = 100.000% kept HN THR 39 - QB GLU- 36 6.50 +/- 0.25 0.118% * 0.1096% (0.28 0.02 0.02) = 0.000% HN LYS+ 102 - QB GLU- 36 12.20 +/- 0.92 0.003% * 0.3420% (0.87 0.02 0.02) = 0.000% HN GLU- 36 - HB3 GLU- 29 10.45 +/- 0.37 0.007% * 0.0839% (0.21 0.02 0.02) = 0.000% HN THR 39 - HB3 GLU- 29 13.25 +/- 0.42 0.002% * 0.0340% (0.09 0.02 0.02) = 0.000% HN LYS+ 102 - HB3 GLU- 29 17.42 +/- 1.35 0.000% * 0.1059% (0.27 0.02 0.02) = 0.000% HD1 TRP 87 - HB3 GLU- 29 14.47 +/- 0.70 0.001% * 0.0377% (0.10 0.02 0.02) = 0.000% HD1 TRP 87 - QB GLU- 36 17.64 +/- 0.54 0.000% * 0.1217% (0.31 0.02 0.02) = 0.000% HN ASP- 105 - QB GLU- 36 17.10 +/- 0.33 0.000% * 0.0983% (0.25 0.02 0.02) = 0.000% HN ASP- 105 - HB3 GLU- 29 20.27 +/- 0.44 0.000% * 0.0305% (0.08 0.02 0.02) = 0.000% Distance limit 3.20 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 = 4.85, residual support = 82.8: HN GLU- 36 - HG2 GLU- 36 3.10 +/- 0.40 99.977% * 98.4017% (0.28 4.85 82.79) = 100.000% kept HN LYS+ 102 - HG2 GLU- 36 13.57 +/- 1.05 0.021% * 0.6543% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HG2 GLU- 36 18.79 +/- 0.67 0.002% * 0.9441% (0.65 0.02 0.02) = 0.000% Distance limit 4.34 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 = 4.85, residual support = 82.8: HN GLU- 36 - HG3 GLU- 36 3.87 +/- 0.04 96.802% * 98.8129% (0.69 4.85 82.79) = 99.994% kept HN THR 39 - HG3 GLU- 36 7.36 +/- 1.18 3.123% * 0.1649% (0.28 0.02 0.02) = 0.005% HN LYS+ 102 - HG3 GLU- 36 14.47 +/- 1.04 0.039% * 0.5145% (0.87 0.02 0.02) = 0.000% HN ASP- 105 - HG3 GLU- 36 19.72 +/- 0.58 0.006% * 0.1479% (0.25 0.02 0.02) = 0.000% HD1 TRP 87 - HG3 GLU- 36 20.77 +/- 0.66 0.004% * 0.1831% (0.31 0.02 0.02) = 0.000% HN GLU- 36 - QB MET 11 18.87 +/- 2.50 0.012% * 0.0508% (0.09 0.02 0.02) = 0.000% HN THR 39 - QB MET 11 18.45 +/- 2.28 0.012% * 0.0206% (0.03 0.02 0.02) = 0.000% HN LYS+ 102 - QB MET 11 26.56 +/- 1.69 0.001% * 0.0641% (0.11 0.02 0.02) = 0.000% HD1 TRP 87 - QB MET 11 28.03 +/- 1.84 0.001% * 0.0228% (0.04 0.02 0.02) = 0.000% HN ASP- 105 - QB MET 11 27.73 +/- 1.56 0.001% * 0.0184% (0.03 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 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 2.81 +/- 0.02 99.981% * 98.5808% (0.28 5.47 82.79) = 100.000% kept HN LYS+ 102 - HA GLU- 36 12.08 +/- 0.97 0.018% * 0.5810% (0.45 0.02 0.02) = 0.000% HN ASP- 105 - HA GLU- 36 17.95 +/- 0.48 0.001% * 0.8383% (0.65 0.02 0.02) = 0.000% Distance limit 3.56 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 = 25.5: O HN SER 37 - HB2 SER 37 3.26 +/- 0.53 99.992% * 98.6636% (0.98 3.42 25.49) = 100.000% kept HN CYS 21 - HB2 SER 37 17.32 +/- 0.59 0.006% * 0.2421% (0.41 0.02 0.02) = 0.000% HN ILE 119 - HB2 SER 37 22.45 +/- 0.67 0.001% * 0.5107% (0.87 0.02 0.02) = 0.000% HN ILE 89 - HB2 SER 37 24.01 +/- 0.61 0.001% * 0.5836% (0.99 0.02 0.02) = 0.000% Distance limit 4.02 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 = 0.52, support = 0.0194, residual support = 0.0194: HN GLN 30 - HB3 SER 37 10.39 +/- 0.26 46.437% * 12.9780% (0.47 0.02 0.02) = 50.389% kept HN GLU- 29 - HB3 SER 37 12.71 +/- 0.19 13.776% * 22.4691% (0.82 0.02 0.02) = 25.881% kept HN VAL 18 - QB SER 13 11.65 +/- 0.82 24.383% * 4.8772% (0.18 0.02 0.02) = 9.943% kept HN GLN 30 - QB SER 13 15.12 +/- 2.15 7.114% * 9.9312% (0.36 0.02 0.02) = 5.907% kept HN GLU- 29 - QB SER 13 16.95 +/- 2.22 3.377% * 17.1942% (0.63 0.02 0.02) = 4.855% kept HN VAL 18 - HB3 SER 37 15.51 +/- 0.63 4.274% * 6.3735% (0.23 0.02 0.02) = 2.278% HN ASP- 86 - HB3 SER 37 22.30 +/- 0.62 0.482% * 14.8290% (0.54 0.02 0.02) = 0.598% HN ASP- 86 - QB SER 13 27.03 +/- 1.76 0.157% * 11.3477% (0.41 0.02 0.02) = 0.149% Distance limit 3.89 A violated in 20 structures by 5.31 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 = 209.0: O HN LYS+ 38 - HA LYS+ 38 2.22 +/- 0.00 97.460% * 99.5702% (0.92 6.07 209.01) = 99.998% kept HN SER 37 - HA LYS+ 38 4.34 +/- 0.13 1.781% * 0.0886% (0.25 0.02 8.50) = 0.002% HN LYS+ 38 - HA GLU- 100 5.49 +/- 0.65 0.613% * 0.0198% (0.06 0.02 0.02) = 0.000% HN SER 37 - HA GLU- 100 6.99 +/- 0.67 0.126% * 0.0054% (0.02 0.02 0.02) = 0.000% HN LEU 31 - HA LYS+ 38 10.82 +/- 0.30 0.007% * 0.0548% (0.15 0.02 0.02) = 0.000% HN LEU 31 - HA GLU- 100 10.14 +/- 0.93 0.013% * 0.0033% (0.01 0.02 0.02) = 0.000% HN ASP- 62 - HA LYS+ 38 21.44 +/- 0.29 0.000% * 0.0703% (0.20 0.02 0.02) = 0.000% HN ARG+ 54 - HA LYS+ 38 31.27 +/- 0.25 0.000% * 0.1729% (0.49 0.02 0.02) = 0.000% HN ASP- 62 - HA GLU- 100 22.20 +/- 0.39 0.000% * 0.0042% (0.01 0.02 0.02) = 0.000% HN ARG+ 54 - HA GLU- 100 30.67 +/- 0.32 0.000% * 0.0104% (0.03 0.02 0.02) = 0.000% Distance limit 2.89 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 = 5.31, residual support = 15.3: O HN THR 39 - HA LYS+ 38 3.02 +/- 0.03 89.655% * 98.6826% (0.92 5.31 15.25) = 99.987% kept HN GLU- 36 - HA LYS+ 38 5.56 +/- 0.08 2.293% * 0.3808% (0.95 0.02 0.63) = 0.010% HN LYS+ 102 - HA GLU- 100 4.92 +/- 0.47 5.489% * 0.0195% (0.05 0.02 0.02) = 0.001% HN LYS+ 102 - HA LYS+ 38 8.13 +/- 0.77 0.278% * 0.3223% (0.80 0.02 0.02) = 0.001% HN THR 39 - HA GLU- 100 6.20 +/- 0.57 1.443% * 0.0225% (0.06 0.02 0.02) = 0.000% HN GLU- 36 - HA GLU- 100 6.87 +/- 0.81 0.828% * 0.0230% (0.06 0.02 0.02) = 0.000% HD1 TRP 87 - HA LYS+ 38 18.06 +/- 0.53 0.002% * 0.3808% (0.95 0.02 0.02) = 0.000% HN TRP 27 - HA LYS+ 38 16.95 +/- 0.29 0.003% * 0.1373% (0.34 0.02 0.02) = 0.000% HD1 TRP 87 - HA GLU- 100 15.50 +/- 0.73 0.005% * 0.0230% (0.06 0.02 0.02) = 0.000% HN TRP 27 - HA GLU- 100 15.95 +/- 0.87 0.004% * 0.0083% (0.02 0.02 0.02) = 0.000% Distance limit 3.57 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 = 8.5: HN SER 37 - HB2 LYS+ 38 5.72 +/- 0.44 99.895% * 32.1378% (1.00 0.02 8.50) = 99.932% kept HN ILE 119 - HB2 LYS+ 38 21.46 +/- 0.59 0.041% * 25.7912% (0.80 0.02 0.02) = 0.033% HN ILE 89 - HB2 LYS+ 38 24.11 +/- 0.61 0.020% * 31.0842% (0.97 0.02 0.02) = 0.020% HN CYS 21 - HB2 LYS+ 38 21.03 +/- 0.27 0.044% * 10.9869% (0.34 0.02 0.02) = 0.015% Distance limit 3.77 A violated in 20 structures by 1.95 A, eliminated. Peak unassigned. Peak 2530 (7.77, 2.18, 29.57 ppm): 4 chemical-shift based assignments, quality = 0.472, support = 0.0196, residual support = 13.8: HN THR 39 - HB2 LYS+ 38 4.38 +/- 0.23 94.662% * 16.1113% (0.45 0.02 15.25) = 89.954% kept HN GLU- 36 - HB2 LYS+ 38 7.33 +/- 0.20 4.328% * 31.1721% (0.87 0.02 0.63) = 7.958% kept HN LYS+ 102 - HB2 LYS+ 38 9.75 +/- 0.84 1.000% * 35.2246% (0.98 0.02 0.02) = 2.078% HD1 TRP 87 - HB2 LYS+ 38 20.54 +/- 0.66 0.010% * 17.4920% (0.49 0.02 0.02) = 0.010% Distance limit 3.38 A violated in 20 structures by 0.97 A, eliminated. Peak unassigned. Peak 2531 (7.89, 1.32, 25.69 ppm): 8 chemical-shift based assignments, quality = 0.801, support = 5.85, residual support = 209.0: HN LYS+ 38 - HG2 LYS+ 38 2.54 +/- 0.17 96.176% * 99.4002% (0.80 5.85 209.01) = 99.994% kept HN SER 37 - HG2 LYS+ 38 4.48 +/- 0.06 3.330% * 0.1593% (0.38 0.02 8.50) = 0.006% HN LYS+ 38 - HG2 LYS+ 99 6.47 +/- 0.52 0.400% * 0.0926% (0.22 0.02 0.02) = 0.000% HN SER 37 - HG2 LYS+ 99 8.23 +/- 0.54 0.093% * 0.0434% (0.10 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 38 23.94 +/- 0.85 0.000% * 0.0945% (0.22 0.02 0.02) = 0.000% HN ILE 89 - HG2 LYS+ 99 19.70 +/- 0.37 0.000% * 0.0258% (0.06 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 38 33.78 +/- 0.26 0.000% * 0.1448% (0.34 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 LYS+ 99 28.69 +/- 0.47 0.000% * 0.0395% (0.09 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.79, support = 5.53, residual support = 203.9: HN LYS+ 38 - HG3 LYS+ 38 3.32 +/- 0.35 91.718% * 71.8123% (0.80 5.55 209.01) = 97.436% kept HN SER 37 - HG3 LYS+ 38 5.23 +/- 0.58 6.201% * 27.9470% (0.38 4.61 8.50) = 2.564% kept HN LYS+ 38 - HG3 LYS+ 99 6.93 +/- 0.69 1.668% * 0.0270% (0.08 0.02 0.02) = 0.001% HN SER 37 - HG3 LYS+ 99 8.65 +/- 0.78 0.409% * 0.0127% (0.04 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 38 24.50 +/- 0.75 0.001% * 0.0719% (0.22 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 19.67 +/- 0.57 0.003% * 0.0075% (0.02 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 38 34.17 +/- 0.59 0.000% * 0.1102% (0.34 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 LYS+ 99 28.47 +/- 0.82 0.000% * 0.0115% (0.04 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.01 A, kept. Peak 2533 (7.75, 4.27, 62.55 ppm): 12 chemical-shift based assignments, quality = 0.953, support = 3.25, residual support = 32.9: O HN THR 39 - HA THR 39 2.90 +/- 0.02 95.407% * 76.4368% (0.97 3.29 33.37) = 98.743% kept HN LYS+ 102 - HA ILE 103 4.86 +/- 0.14 4.316% * 21.4952% (0.24 3.72 22.54) = 1.256% HN GLU- 36 - HA THR 39 8.45 +/- 0.14 0.155% * 0.4319% (0.90 0.02 0.02) = 0.001% HN LYS+ 102 - HA THR 39 10.06 +/- 0.73 0.061% * 0.3497% (0.73 0.02 0.02) = 0.000% HD1 TRP 87 - HA ILE 103 11.23 +/- 0.38 0.029% * 0.1559% (0.32 0.02 0.10) = 0.000% HN THR 39 - HA ILE 103 12.21 +/- 0.45 0.018% * 0.1535% (0.32 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.49 +/- 0.39 0.006% * 0.1427% (0.30 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 18.60 +/- 0.39 0.001% * 0.4720% (0.98 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 17.33 +/- 0.45 0.002% * 0.1980% (0.41 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 16.44 +/- 0.46 0.003% * 0.0654% (0.14 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 16.99 +/- 0.59 0.002% * 0.0245% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 25.53 +/- 0.48 0.000% * 0.0743% (0.15 0.02 0.02) = 0.000% Distance limit 3.43 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 = 4.12, residual support = 24.1: O HN LEU 40 - HA THR 39 2.29 +/- 0.02 99.707% * 99.1540% (0.57 4.12 24.15) = 99.999% kept HN GLY 101 - HA ILE 103 6.23 +/- 0.14 0.249% * 0.1706% (0.20 0.02 0.02) = 0.000% HN GLY 101 - HA THR 39 8.84 +/- 0.65 0.034% * 0.5162% (0.61 0.02 0.02) = 0.000% HN LEU 40 - HA ILE 103 10.64 +/- 0.49 0.010% * 0.1592% (0.19 0.02 0.02) = 0.000% Distance limit 2.86 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 = 33.4: O HN THR 39 - HB THR 39 2.64 +/- 0.12 99.711% * 98.0256% (0.97 3.26 33.37) = 99.998% kept HN GLU- 36 - HB THR 39 7.14 +/- 0.26 0.260% * 0.5588% (0.90 0.02 0.02) = 0.001% HN LYS+ 102 - HB THR 39 10.85 +/- 0.88 0.024% * 0.4525% (0.73 0.02 0.02) = 0.000% HN TRP 27 - HB THR 39 14.69 +/- 0.55 0.004% * 0.2562% (0.41 0.02 0.02) = 0.000% HD1 TRP 87 - HB THR 39 17.11 +/- 0.33 0.001% * 0.6108% (0.98 0.02 0.02) = 0.000% HN ALA 91 - HB THR 39 24.39 +/- 0.43 0.000% * 0.0961% (0.15 0.02 0.02) = 0.000% Distance limit 3.14 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 = 3.98, residual support = 24.1: HN LEU 40 - HB THR 39 3.78 +/- 0.10 99.443% * 99.9103% (0.98 3.98 24.15) = 99.999% kept HN GLY 101 - HB THR 39 9.15 +/- 0.71 0.557% * 0.0897% (0.18 0.02 0.02) = 0.001% Distance limit 3.86 A violated in 0 structures by 0.01 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 2.48 +/- 0.39 99.965% * 9.9077% (0.60 0.02 0.02) = 99.980% kept HN GLU- 114 - QB ALA 91 12.83 +/- 1.14 0.011% * 6.6763% (0.40 0.02 0.02) = 0.007% HN GLN 116 - QB ALA 91 14.96 +/- 1.06 0.004% * 5.6891% (0.34 0.02 0.02) = 0.002% HN PHE 60 - QG2 THR 39 13.73 +/- 0.38 0.004% * 4.9200% (0.30 0.02 0.02) = 0.002% HN THR 118 - QG2 THR 39 15.66 +/- 0.32 0.002% * 8.1660% (0.49 0.02 0.02) = 0.002% HN LEU 71 - QG2 THR 23 16.16 +/- 1.05 0.002% * 5.5597% (0.33 0.02 0.02) = 0.001% HN PHE 60 - QB ALA 91 14.04 +/- 0.67 0.005% * 2.3233% (0.14 0.02 0.02) = 0.001% HN GLN 116 - QG2 THR 39 17.88 +/- 0.30 0.001% * 12.0477% (0.72 0.02 0.02) = 0.001% HN THR 118 - QB ALA 91 15.66 +/- 1.14 0.003% * 3.8562% (0.23 0.02 0.02) = 0.001% HN GLU- 114 - QG2 THR 39 19.50 +/- 0.41 0.001% * 14.1381% (0.85 0.02 0.02) = 0.001% HN PHE 60 - QG2 THR 23 18.15 +/- 0.61 0.001% * 2.7609% (0.17 0.02 0.02) = 0.000% HN LEU 71 - QB ALA 91 20.31 +/- 0.60 0.000% * 4.6786% (0.28 0.02 0.02) = 0.000% HN GLU- 114 - QG2 THR 23 24.61 +/- 0.65 0.000% * 7.9335% (0.48 0.02 0.02) = 0.000% HN GLN 116 - QG2 THR 23 24.60 +/- 0.69 0.000% * 6.7605% (0.41 0.02 0.02) = 0.000% HN THR 118 - QG2 THR 23 24.04 +/- 0.67 0.000% * 4.5823% (0.28 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.00 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 = 3.74, residual support = 24.1: HN LEU 40 - QG2 THR 39 2.29 +/- 0.22 99.999% * 99.4499% (0.66 3.74 24.15) = 100.000% kept HN LEU 40 - QG2 THR 23 18.64 +/- 0.94 0.000% * 0.2987% (0.37 0.02 0.02) = 0.000% HN LEU 40 - QB ALA 91 21.64 +/- 0.73 0.000% * 0.2514% (0.31 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.596, support = 3.09, residual support = 13.4: O HN ALA 91 - QB ALA 91 2.34 +/- 0.12 91.928% * 56.7968% (0.61 3.08 12.42) = 95.460% kept HN THR 39 - QG2 THR 39 3.69 +/- 0.06 6.281% * 39.5106% (0.38 3.43 33.37) = 4.538% kept HN TRP 27 - QG2 THR 23 5.08 +/- 0.75 1.662% * 0.0591% (0.10 0.02 2.00) = 0.002% HN GLU- 36 - QG2 THR 39 7.82 +/- 0.20 0.070% * 0.1079% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 91 10.75 +/- 0.58 0.010% * 0.4654% (0.76 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 91 11.11 +/- 0.84 0.008% * 0.1519% (0.25 0.02 0.02) = 0.000% HN LYS+ 102 - QG2 THR 39 10.09 +/- 0.63 0.016% * 0.0640% (0.11 0.02 0.02) = 0.000% HN TRP 27 - QG2 THR 39 13.76 +/- 0.59 0.002% * 0.2655% (0.44 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 23 10.97 +/- 0.24 0.009% * 0.0489% (0.08 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 39 13.40 +/- 0.39 0.003% * 0.1513% (0.25 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 91 16.73 +/- 0.46 0.001% * 0.5622% (0.92 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 91 15.48 +/- 0.66 0.001% * 0.3204% (0.53 0.02 0.02) = 0.000% HD1 TRP 87 - QG2 THR 39 15.57 +/- 0.39 0.001% * 0.2198% (0.36 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 39 14.53 +/- 0.46 0.002% * 0.0717% (0.12 0.02 0.02) = 0.000% HN THR 39 - QB ALA 91 23.32 +/- 0.67 0.000% * 0.4877% (0.80 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 23 15.65 +/- 0.71 0.001% * 0.0388% (0.06 0.02 0.02) = 0.000% HN LYS+ 102 - QB ALA 91 19.49 +/- 0.99 0.000% * 0.1356% (0.22 0.02 0.02) = 0.000% HN ALA 91 - QG2 THR 39 21.01 +/- 0.45 0.000% * 0.1744% (0.29 0.02 0.02) = 0.000% HN THR 39 - QG2 THR 23 17.69 +/- 0.99 0.001% * 0.0513% (0.08 0.02 0.02) = 0.000% HE3 TRP 87 - QG2 THR 23 14.79 +/- 0.32 0.002% * 0.0160% (0.03 0.02 0.02) = 0.000% HN GLU- 36 - QG2 THR 23 16.15 +/- 0.93 0.001% * 0.0240% (0.04 0.02 0.02) = 0.000% HN ALA 61 - QG2 THR 23 17.70 +/- 0.79 0.001% * 0.0337% (0.06 0.02 0.02) = 0.000% HN GLU- 36 - QB ALA 91 24.42 +/- 0.63 0.000% * 0.2286% (0.38 0.02 0.02) = 0.000% HN LYS+ 102 - QG2 THR 23 19.03 +/- 1.24 0.000% * 0.0143% (0.02 0.02 0.02) = 0.000% Distance limit 3.08 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 = 8.96: HN MET 92 - QB ALA 91 3.04 +/- 0.30 99.484% * 96.4924% (0.87 3.03 8.96) = 99.998% kept HN THR 46 - QB ALA 91 8.76 +/- 0.28 0.184% * 0.7188% (0.98 0.02 0.02) = 0.001% HN LYS+ 74 - QG2 THR 23 9.21 +/- 0.81 0.186% * 0.0669% (0.09 0.02 0.02) = 0.000% HN LYS+ 74 - QG2 THR 39 11.50 +/- 0.49 0.040% * 0.3004% (0.41 0.02 0.02) = 0.000% HN LYS+ 112 - QB ALA 91 12.22 +/- 1.00 0.035% * 0.2501% (0.34 0.02 0.02) = 0.000% HN LYS+ 74 - QB ALA 91 14.73 +/- 0.27 0.009% * 0.6361% (0.87 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 23 11.27 +/- 0.55 0.044% * 0.0756% (0.10 0.02 0.02) = 0.000% HN THR 46 - QG2 THR 39 16.78 +/- 0.43 0.004% * 0.3394% (0.46 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 39 16.51 +/- 2.12 0.007% * 0.1822% (0.25 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 23 16.66 +/- 0.81 0.004% * 0.0669% (0.09 0.02 0.02) = 0.000% HN MET 92 - QG2 THR 39 22.07 +/- 0.35 0.001% * 0.3004% (0.41 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 39 20.91 +/- 0.35 0.001% * 0.1181% (0.16 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 23 20.88 +/- 3.01 0.002% * 0.0406% (0.06 0.02 0.02) = 0.000% HN MET 11 - QB ALA 91 33.25 +/- 2.14 0.000% * 0.3858% (0.53 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 23 24.31 +/- 0.64 0.000% * 0.0263% (0.04 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.03 A, kept. Peak 2543 (4.39, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.617, support = 5.91, residual support = 101.9: HA LEU 40 - QD2 LEU 40 2.24 +/- 0.29 90.828% * 63.0949% (0.61 6.09 106.85) = 94.680% kept HA LYS+ 99 - QD2 LEU 40 3.42 +/- 0.31 9.110% * 35.3415% (0.80 2.59 14.35) = 5.319% kept HA ASN 35 - QD2 LEU 40 8.22 +/- 0.40 0.041% * 0.3152% (0.92 0.02 0.02) = 0.000% HA LEU 123 - QD2 LEU 40 10.65 +/- 0.90 0.012% * 0.3384% (0.99 0.02 0.02) = 0.000% HA GLU- 15 - QD2 LEU 40 12.31 +/- 1.02 0.004% * 0.1404% (0.41 0.02 0.02) = 0.000% HA ILE 56 - QD2 LEU 40 14.93 +/- 0.26 0.001% * 0.3230% (0.95 0.02 0.02) = 0.000% HA PRO 58 - QD2 LEU 40 14.18 +/- 0.33 0.002% * 0.1531% (0.45 0.02 0.02) = 0.000% HA ASP- 113 - QD2 LEU 40 15.88 +/- 0.35 0.001% * 0.1531% (0.45 0.02 0.02) = 0.000% HA SER 13 - QD2 LEU 40 17.18 +/- 1.46 0.001% * 0.1404% (0.41 0.02 0.02) = 0.000% Distance limit 2.96 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 = 0.991, support = 4.64, residual support = 106.8: HA LEU 40 - QD1 LEU 40 3.94 +/- 0.09 89.191% * 97.6417% (0.99 4.64 106.85) = 99.981% kept HA LYS+ 99 - QD1 LEU 40 5.89 +/- 0.28 8.547% * 0.1309% (0.31 0.02 14.35) = 0.013% HA LEU 123 - QD1 LEU 40 8.57 +/- 0.85 1.020% * 0.2573% (0.61 0.02 0.02) = 0.003% HA GLU- 15 - QD1 LEU 40 11.21 +/- 0.95 0.198% * 0.3804% (0.90 0.02 0.02) = 0.001% HA ASN 35 - QD1 LEU 40 10.08 +/- 0.22 0.323% * 0.1902% (0.45 0.02 0.02) = 0.001% HA GLN 17 - QD1 LEU 40 10.18 +/- 0.68 0.341% * 0.1309% (0.31 0.02 0.02) = 0.001% HA PRO 58 - QD1 LEU 40 12.48 +/- 0.34 0.091% * 0.3916% (0.92 0.02 0.02) = 0.000% HA SER 37 - QD1 LEU 40 11.04 +/- 0.11 0.188% * 0.1309% (0.31 0.02 0.02) = 0.000% HA ILE 56 - QD1 LEU 40 13.84 +/- 0.30 0.048% * 0.2065% (0.49 0.02 0.02) = 0.000% HA SER 13 - QD1 LEU 40 16.21 +/- 1.34 0.021% * 0.3804% (0.90 0.02 0.02) = 0.000% HA THR 46 - QD1 LEU 40 14.80 +/- 0.23 0.032% * 0.1592% (0.38 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.18 A, kept. Peak 2545 (2.77, 0.91, 26.66 ppm): 5 chemical-shift based assignments, quality = 0.655, support = 0.0199, residual support = 0.0199: T HB3 HIS 122 - QD1 LEU 40 5.09 +/- 1.05 83.222% * 30.4714% (0.69 0.02 0.02) = 91.343% kept QE LYS+ 121 - QD1 LEU 40 7.65 +/- 1.00 14.816% * 15.1316% (0.34 0.02 0.02) = 8.076% kept QE LYS+ 74 - QD1 LEU 40 10.28 +/- 0.60 1.819% * 7.7688% (0.18 0.02 0.02) = 0.509% HB3 ASP- 78 - QD1 LEU 40 20.27 +/- 0.30 0.031% * 39.7836% (0.90 0.02 0.02) = 0.045% QB CYS 50 - QD1 LEU 40 16.27 +/- 0.29 0.112% * 6.8446% (0.15 0.02 0.02) = 0.028% Distance limit 3.77 A violated in 15 structures by 1.19 A, eliminated. Peak unassigned. Peak 2546 (7.18, 0.91, 26.66 ppm): 4 chemical-shift based assignments, quality = 0.861, support = 0.0199, residual support = 0.0199: QD PHE 59 - QD1 LEU 40 7.93 +/- 0.41 82.702% * 23.0961% (0.84 0.02 0.02) = 80.403% kept HE21 GLN 30 - QD1 LEU 40 11.09 +/- 1.23 14.346% * 27.6510% (1.00 0.02 0.02) = 16.697% kept HD1 TRP 27 - QD1 LEU 40 14.03 +/- 0.43 2.723% * 23.0961% (0.84 0.02 0.02) = 2.647% kept HH2 TRP 49 - QD1 LEU 40 21.24 +/- 0.37 0.229% * 26.1568% (0.95 0.02 0.02) = 0.252% Distance limit 3.81 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 = 0.889, support = 0.0199, residual support = 0.0199: QD PHE 59 - QD2 LEU 40 9.13 +/- 0.35 59.709% * 23.0961% (0.84 0.02 0.02) = 56.306% kept HE21 GLN 30 - QD2 LEU 40 10.34 +/- 0.96 30.404% * 27.6510% (1.00 0.02 0.02) = 34.325% kept HD1 TRP 27 - QD2 LEU 40 12.41 +/- 0.52 9.523% * 23.0961% (0.84 0.02 0.02) = 8.981% kept HH2 TRP 49 - QD2 LEU 40 21.39 +/- 0.44 0.364% * 26.1568% (0.95 0.02 0.02) = 0.389% Distance limit 3.62 A violated in 20 structures by 4.73 A, eliminated. Peak unassigned. Peak 2548 (9.01, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.726, support = 4.71, residual support = 18.2: HN VAL 41 - QD2 LEU 40 2.23 +/- 0.46 100.000% *100.0000% (0.73 4.71 18.21) = 100.000% kept Distance limit 3.14 A violated in 0 structures by 0.00 A, kept. Peak 2549 (9.69, 0.98, 24.07 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.51, residual support = 9.97: HN LEU 98 - QD2 LEU 40 2.63 +/- 0.32 100.000% *100.0000% (0.97 4.51 9.97) = 100.000% kept Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2550 (8.88, 1.48, 42.31 ppm): 4 chemical-shift based assignments, quality = 0.98, support = 4.68, residual support = 106.8: O HN LEU 40 - HB3 LEU 40 2.60 +/- 0.22 99.896% * 99.8649% (0.98 4.68 106.85) = 100.000% kept HN GLY 101 - HB3 LEU 40 8.96 +/- 1.02 0.102% * 0.0762% (0.18 0.02 0.02) = 0.000% HN LEU 40 - HB3 LEU 115 17.69 +/- 0.59 0.001% * 0.0500% (0.12 0.02 0.02) = 0.000% HN GLY 101 - HB3 LEU 115 20.13 +/- 0.64 0.001% * 0.0089% (0.02 0.02 0.02) = 0.000% Distance limit 3.47 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 = 5.06, residual support = 106.8: O HN LEU 40 - HB2 LEU 40 2.31 +/- 0.22 99.925% * 99.9636% (0.76 5.06 106.85) = 100.000% kept HN LEU 40 - HB2 LEU 67 8.21 +/- 0.89 0.075% * 0.0364% (0.07 0.02 0.02) = 0.000% Distance limit 3.34 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 = 32.8: QG2 VAL 70 - HB2 LEU 40 2.71 +/- 0.60 83.197% * 99.9538% (0.80 3.99 32.76) = 99.991% kept QG2 VAL 70 - HB2 LEU 67 3.96 +/- 0.83 16.803% * 0.0462% (0.07 0.02 0.18) = 0.009% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 2553 (0.18, 1.48, 42.31 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 3.99, residual support = 32.8: T QG2 VAL 70 - HB3 LEU 40 2.40 +/- 0.77 99.979% * 99.9412% (0.98 3.99 32.76) = 100.000% kept T QG2 VAL 70 - HB3 LEU 115 11.64 +/- 0.53 0.021% * 0.0588% (0.12 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2554 (4.37, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.173, support = 5.27, residual support = 105.4: O T HA LEU 40 - HG LEU 40 3.09 +/- 0.14 84.426% * 68.6223% (0.18 5.34 106.85) = 98.681% kept HA LYS+ 99 - HG LEU 40 5.29 +/- 0.27 3.537% * 20.2556% (0.98 0.28 14.35) = 1.220% HA PHE 59 - HG LEU 115 5.22 +/- 0.82 6.874% * 0.2898% (0.20 0.02 20.98) = 0.034% HA ILE 56 - HG LEU 115 6.07 +/- 0.69 2.572% * 0.7369% (0.50 0.02 0.02) = 0.032% HA ASP- 113 - HG LEU 115 6.40 +/- 1.30 2.206% * 0.7842% (0.53 0.02 0.02) = 0.029% T HA ASN 35 - HG LEU 40 10.28 +/- 0.28 0.064% * 1.3159% (0.90 0.02 0.02) = 0.001% HA LEU 123 - HG LEU 40 12.25 +/- 1.34 0.027% * 1.1214% (0.76 0.02 0.02) = 0.001% HA LYS+ 99 - HG LEU 73 9.99 +/- 0.52 0.078% * 0.2681% (0.18 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 115 13.34 +/- 0.86 0.015% * 0.6492% (0.44 0.02 0.02) = 0.000% HA ASN 35 - HG LEU 73 11.38 +/- 0.46 0.035% * 0.2453% (0.17 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 40 13.57 +/- 0.65 0.013% * 0.5005% (0.34 0.02 0.02) = 0.000% HA LEU 40 - HG LEU 73 9.12 +/- 0.36 0.134% * 0.0479% (0.03 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 40 17.82 +/- 0.80 0.003% * 1.2728% (0.87 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 40 19.52 +/- 0.42 0.001% * 1.3545% (0.92 0.02 0.02) = 0.000% HA LYS+ 99 - HG LEU 115 19.41 +/- 1.01 0.001% * 0.8327% (0.57 0.02 0.02) = 0.000% HA ILE 56 - HG LEU 73 17.28 +/- 0.38 0.003% * 0.2373% (0.16 0.02 0.02) = 0.000% HA PHE 59 - HG LEU 73 15.14 +/- 0.39 0.006% * 0.0933% (0.06 0.02 0.02) = 0.000% T HA LEU 40 - HG LEU 115 17.91 +/- 1.15 0.002% * 0.1488% (0.10 0.02 0.02) = 0.000% HA LEU 123 - HG LEU 73 19.07 +/- 0.89 0.002% * 0.2091% (0.14 0.02 0.02) = 0.000% T HA ASN 35 - HG LEU 115 24.77 +/- 1.24 0.000% * 0.7619% (0.52 0.02 0.02) = 0.000% HA ASP- 113 - HG LEU 73 23.16 +/- 0.54 0.000% * 0.2525% (0.17 0.02 0.02) = 0.000% Distance limit 4.11 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 = 3.99, residual support = 32.8: T QG2 VAL 70 - HG LEU 40 2.69 +/- 0.82 98.200% * 99.6178% (0.98 3.99 32.76) = 99.998% kept T QG2 VAL 70 - HG LEU 73 6.30 +/- 0.13 1.767% * 0.0931% (0.18 0.02 0.02) = 0.002% T QG2 VAL 70 - HG LEU 115 12.44 +/- 1.14 0.033% * 0.2891% (0.57 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 3 structures by 0.11 A, kept. Peak 2557 (0.17, 0.91, 26.66 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.47, residual support = 32.8: QG2 VAL 70 - QD1 LEU 40 1.78 +/- 0.06 100.000% *100.0000% (0.80 3.47 32.76) = 100.000% kept Distance limit 2.92 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 = 4.49, residual support = 32.8: QG2 VAL 70 - QD2 LEU 40 3.23 +/- 0.24 100.000% *100.0000% (0.53 4.49 32.76) = 100.000% kept Distance limit 3.23 A violated in 2 structures by 0.10 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 10.42 +/- 0.45 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 2.62 A violated in 20 structures by 7.81 A, eliminated. Peak unassigned. Peak 2560 (1.47, 0.98, 24.07 ppm): 9 chemical-shift based assignments, quality = 0.74, support = 4.74, residual support = 106.8: O T HG LEU 40 - QD2 LEU 40 2.11 +/- 0.02 74.602% * 36.0085% (0.65 4.32 106.85) = 62.841% kept O HB3 LEU 40 - QD2 LEU 40 2.65 +/- 0.42 25.246% * 62.9188% (0.90 5.44 106.85) = 37.159% kept HG LEU 67 - QD2 LEU 40 7.54 +/- 1.49 0.075% * 0.1970% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD2 LEU 40 8.25 +/- 0.86 0.027% * 0.0717% (0.28 0.02 0.02) = 0.000% T HG LEU 73 - QD2 LEU 40 7.77 +/- 0.69 0.037% * 0.0510% (0.20 0.02 0.02) = 0.000% QB ALA 120 - QD2 LEU 40 10.07 +/- 0.37 0.006% * 0.2572% (1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD2 LEU 40 11.52 +/- 0.50 0.003% * 0.1668% (0.65 0.02 0.02) = 0.000% T HG LEU 115 - QD2 LEU 40 12.60 +/- 0.91 0.002% * 0.2572% (1.00 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD2 LEU 40 12.12 +/- 0.51 0.002% * 0.0717% (0.28 0.02 0.02) = 0.000% Distance limit 2.60 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 = 0.252, support = 1.93, residual support = 14.3: T HB2 LYS+ 99 - QD2 LEU 40 2.84 +/- 0.70 49.993% * 51.5039% (0.28 1.83 14.35) = 53.068% kept T HB3 LYS+ 99 - QD2 LEU 40 2.88 +/- 0.82 49.959% * 45.5789% (0.22 2.03 14.35) = 46.931% kept HB VAL 43 - QD2 LEU 40 7.71 +/- 0.43 0.043% * 0.7578% (0.38 0.02 0.02) = 0.001% HB ILE 89 - QD2 LEU 40 13.35 +/- 0.39 0.002% * 1.2247% (0.61 0.02 0.02) = 0.000% QG1 ILE 56 - QD2 LEU 40 11.79 +/- 0.29 0.003% * 0.3115% (0.15 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 40 17.99 +/- 0.84 0.000% * 0.6232% (0.31 0.02 0.02) = 0.000% Distance limit 3.05 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 = 0.283, support = 0.0195, residual support = 0.0195: HB2 HIS 122 - QD2 LEU 40 6.89 +/- 1.03 77.629% * 19.5836% (0.31 0.02 0.02) = 84.346% kept HA LEU 63 - QD2 LEU 40 8.76 +/- 0.44 20.988% * 11.1120% (0.18 0.02 0.02) = 12.940% kept HA LYS+ 112 - QD2 LEU 40 14.41 +/- 0.30 1.084% * 35.9222% (0.57 0.02 0.02) = 2.161% HB2 HIS 22 - QD2 LEU 40 17.90 +/- 0.62 0.299% * 33.3822% (0.53 0.02 0.02) = 0.553% Distance limit 3.59 A violated in 20 structures by 2.99 A, eliminated. Peak unassigned. Peak 2563 (3.02, 0.98, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.687, support = 4.12, residual support = 14.3: QE LYS+ 99 - QD2 LEU 40 3.34 +/- 0.47 99.292% * 98.6585% (0.69 4.12 14.35) = 99.995% kept QE LYS+ 102 - QD2 LEU 40 8.62 +/- 0.58 0.520% * 0.6976% (1.00 0.02 0.02) = 0.004% QE LYS+ 38 - QD2 LEU 40 9.88 +/- 0.34 0.187% * 0.6439% (0.92 0.02 0.02) = 0.001% Distance limit 4.00 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 = 1.16, residual support = 1.72: T HB3 PHE 97 - QD2 LEU 40 2.61 +/- 0.34 99.745% * 93.6059% (0.84 1.16 1.72) = 99.995% kept HB2 GLU- 100 - QD2 LEU 40 7.53 +/- 0.34 0.229% * 1.9202% (0.99 0.02 0.02) = 0.005% QG GLN 32 - QD2 LEU 40 11.59 +/- 0.42 0.017% * 0.6608% (0.34 0.02 0.02) = 0.000% HB2 GLN 116 - QD2 LEU 40 14.38 +/- 0.27 0.004% * 1.8326% (0.95 0.02 0.02) = 0.000% QG GLU- 79 - QD2 LEU 40 16.65 +/- 1.02 0.002% * 1.2533% (0.65 0.02 0.02) = 0.000% HB2 PRO 58 - QD2 LEU 40 15.72 +/- 0.34 0.003% * 0.7271% (0.38 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 2565 (1.95, 0.91, 26.66 ppm): 6 chemical-shift based assignments, quality = 0.835, support = 4.44, residual support = 106.8: O T HB2 LEU 40 - QD1 LEU 40 2.39 +/- 0.29 98.179% * 98.5824% (0.84 4.44 106.85) = 99.996% kept T HB2 LEU 67 - QD1 LEU 40 5.09 +/- 1.16 1.749% * 0.2185% (0.41 0.02 0.02) = 0.004% HB3 MET 96 - QD1 LEU 40 9.04 +/- 0.29 0.044% * 0.2383% (0.45 0.02 0.02) = 0.000% HB VAL 18 - QD1 LEU 40 10.23 +/- 1.44 0.026% * 0.3651% (0.69 0.02 0.02) = 0.000% HB3 GLU- 14 - QD1 LEU 40 15.22 +/- 0.98 0.002% * 0.1052% (0.20 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD1 LEU 40 20.04 +/- 0.31 0.000% * 0.4906% (0.92 0.02 0.02) = 0.000% Distance limit 3.05 A violated in 0 structures by 0.00 A, kept. Peak 2566 (1.96, 0.98, 24.07 ppm): 6 chemical-shift based assignments, quality = 0.341, support = 5.44, residual support = 106.8: O HB2 LEU 40 - QD2 LEU 40 2.92 +/- 0.38 99.363% * 96.0608% (0.34 5.44 106.85) = 99.994% kept T HB2 LEU 67 - QD2 LEU 40 7.41 +/- 0.93 0.562% * 0.9281% (0.90 0.02 0.02) = 0.005% HB VAL 18 - QD2 LEU 40 11.45 +/- 1.45 0.052% * 1.0348% (1.00 0.02 0.02) = 0.001% HB2 LEU 115 - QD2 LEU 40 12.59 +/- 0.40 0.019% * 0.5445% (0.53 0.02 0.02) = 0.000% HG3 PRO 58 - QD2 LEU 40 16.37 +/- 0.35 0.004% * 0.5037% (0.49 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD2 LEU 40 20.94 +/- 0.32 0.001% * 0.9281% (0.90 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.758, support = 4.42, residual support = 106.8: O HG LEU 40 - QD1 LEU 40 2.10 +/- 0.01 62.859% * 41.2776% (0.65 4.41 106.85) = 55.726% kept O T HB3 LEU 40 - QD1 LEU 40 2.35 +/- 0.25 35.836% * 57.5177% (0.90 4.43 106.85) = 44.268% kept T HG LEU 67 - QD1 LEU 40 5.22 +/- 1.75 1.261% * 0.2213% (0.76 0.02 0.02) = 0.006% QB ALA 120 - QD1 LEU 40 8.85 +/- 0.33 0.011% * 0.2889% (1.00 0.02 0.02) = 0.000% HG LEU 73 - QD1 LEU 40 8.16 +/- 0.30 0.019% * 0.0573% (0.20 0.02 0.02) = 0.000% HG LEU 115 - QD1 LEU 40 11.48 +/- 0.99 0.003% * 0.2889% (1.00 0.02 0.02) = 0.000% T HB3 LEU 115 - QD1 LEU 40 10.66 +/- 0.50 0.004% * 0.1873% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 40 10.60 +/- 0.92 0.005% * 0.0805% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 74 - QD1 LEU 40 11.67 +/- 0.41 0.002% * 0.0805% (0.28 0.02 0.02) = 0.000% Distance limit 2.66 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 = 0.976, support = 4.44, residual support = 105.7: O T QD1 LEU 40 - HB2 LEU 40 2.39 +/- 0.29 73.754% * 92.1121% (1.00 4.44 106.85) = 97.410% kept O QD2 LEU 67 - HB2 LEU 67 2.98 +/- 0.28 24.699% * 7.3077% (0.08 4.26 61.31) = 2.588% kept QD2 LEU 67 - HB2 LEU 40 6.46 +/- 1.18 0.324% * 0.3720% (0.90 0.02 0.02) = 0.002% T QD1 LEU 40 - HB2 LEU 67 5.09 +/- 1.16 1.223% * 0.0382% (0.09 0.02 0.02) = 0.001% QG1 VAL 108 - HB2 LEU 40 17.43 +/- 0.45 0.001% * 0.1557% (0.38 0.02 0.02) = 0.000% QG1 VAL 108 - HB2 LEU 67 17.64 +/- 0.73 0.000% * 0.0143% (0.03 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.00 A, kept. Peak 2569 (0.91, 1.48, 42.31 ppm): 6 chemical-shift based assignments, quality = 1.0, support = 4.43, residual support = 106.8: O T QD1 LEU 40 - HB3 LEU 40 2.35 +/- 0.25 99.483% * 99.3101% (1.00 4.43 106.85) = 99.998% kept QD2 LEU 67 - HB3 LEU 40 6.35 +/- 1.03 0.433% * 0.4021% (0.90 0.02 0.02) = 0.002% QG1 VAL 108 - HB3 LEU 115 8.53 +/- 0.74 0.062% * 0.0197% (0.04 0.02 0.02) = 0.000% T QD1 LEU 40 - HB3 LEU 115 10.66 +/- 0.50 0.013% * 0.0526% (0.12 0.02 0.02) = 0.000% QD2 LEU 67 - HB3 LEU 115 11.98 +/- 1.42 0.008% * 0.0472% (0.11 0.02 0.02) = 0.000% QG1 VAL 108 - HB3 LEU 40 17.08 +/- 0.54 0.001% * 0.1683% (0.38 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 2570 (0.99, 1.46, 26.98 ppm): 21 chemical-shift based assignments, quality = 0.867, support = 4.32, residual support = 106.8: O T QD2 LEU 40 - HG LEU 40 2.11 +/- 0.02 91.516% * 96.5755% (0.87 4.32 106.85) = 99.993% kept QD1 ILE 119 - HG LEU 115 3.71 +/- 0.65 7.105% * 0.0523% (0.10 0.02 11.53) = 0.004% T QD1 LEU 67 - HG LEU 40 5.93 +/- 1.57 0.442% * 0.4307% (0.84 0.02 0.02) = 0.002% QD2 LEU 71 - HG LEU 73 5.21 +/- 0.64 0.751% * 0.0168% (0.03 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 40 8.36 +/- 0.42 0.025% * 0.3744% (0.73 0.02 0.02) = 0.000% T QD2 LEU 40 - HG LEU 73 7.77 +/- 0.69 0.043% * 0.0834% (0.16 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 40 7.97 +/- 0.88 0.037% * 0.0903% (0.18 0.02 0.02) = 0.000% T QD1 LEU 67 - HG LEU 115 10.80 +/- 2.03 0.009% * 0.2494% (0.48 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 73 8.44 +/- 0.41 0.023% * 0.0834% (0.16 0.02 0.14) = 0.000% T QD1 LEU 67 - HG LEU 73 9.02 +/- 0.95 0.022% * 0.0803% (0.16 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG LEU 73 9.47 +/- 0.35 0.012% * 0.0583% (0.11 0.02 39.05) = 0.000% T QD2 LEU 40 - HG LEU 115 12.60 +/- 0.91 0.002% * 0.2590% (0.50 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 40 14.57 +/- 1.39 0.001% * 0.4473% (0.87 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 40 11.17 +/- 0.47 0.004% * 0.0903% (0.18 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 115 13.00 +/- 0.77 0.002% * 0.2168% (0.42 0.02 0.02) = 0.000% QG2 ILE 103 - HG LEU 73 11.78 +/- 0.61 0.003% * 0.0698% (0.14 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG LEU 40 15.98 +/- 1.43 0.001% * 0.3128% (0.61 0.02 0.02) = 0.000% HB VAL 75 - HG LEU 115 16.24 +/- 1.19 0.000% * 0.2590% (0.50 0.02 0.02) = 0.000% T HG3 LYS+ 74 - HG LEU 115 15.73 +/- 1.33 0.001% * 0.1811% (0.35 0.02 0.02) = 0.000% QD1 ILE 119 - HG LEU 73 13.65 +/- 0.47 0.001% * 0.0168% (0.03 0.02 0.02) = 0.000% QD2 LEU 71 - HG LEU 115 17.13 +/- 1.23 0.000% * 0.0523% (0.10 0.02 0.02) = 0.000% Distance limit 2.65 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 = 0.858, support = 3.52, residual support = 66.9: O T QG2 VAL 41 - QG1 VAL 41 2.06 +/- 0.05 89.702% * 64.0189% (0.87 3.58 68.91) = 94.919% kept QD2 LEU 98 - QG1 VAL 41 3.34 +/- 0.54 9.088% * 33.8099% (0.69 2.39 29.91) = 5.079% kept T QD1 LEU 73 - QG1 VAL 41 4.95 +/- 0.40 0.523% * 0.1271% (0.31 0.02 0.02) = 0.001% QD2 LEU 63 - QG2 VAL 18 6.98 +/- 0.53 0.068% * 0.2822% (0.69 0.02 0.02) = 0.000% T QD1 LEU 63 - QG2 VAL 18 6.09 +/- 0.55 0.164% * 0.0971% (0.24 0.02 0.02) = 0.000% T QG2 VAL 41 - QG2 VAL 18 8.35 +/- 0.41 0.021% * 0.2730% (0.66 0.02 0.02) = 0.000% QD2 LEU 63 - QG1 VAL 41 9.22 +/- 0.93 0.014% * 0.3693% (0.90 0.02 0.02) = 0.000% T QD1 LEU 73 - QG2 VAL 18 7.23 +/- 0.25 0.049% * 0.0971% (0.24 0.02 0.02) = 0.000% T QD2 LEU 98 - QD2 LEU 104 5.79 +/- 0.54 0.237% * 0.0152% (0.04 0.02 6.98) = 0.000% QD2 LEU 98 - QG2 VAL 18 9.42 +/- 0.55 0.010% * 0.2162% (0.52 0.02 0.02) = 0.000% QD1 LEU 80 - QG1 VAL 41 10.33 +/- 1.34 0.007% * 0.2829% (0.69 0.02 0.02) = 0.000% T QD1 LEU 63 - QG1 VAL 41 8.86 +/- 0.42 0.015% * 0.1271% (0.31 0.02 0.02) = 0.000% QD1 LEU 80 - QG2 VAL 18 10.35 +/- 1.40 0.007% * 0.2162% (0.52 0.02 0.02) = 0.000% T QG2 VAL 41 - QD2 LEU 104 7.05 +/- 0.47 0.062% * 0.0192% (0.05 0.02 0.02) = 0.000% QD2 LEU 63 - QD2 LEU 104 9.23 +/- 0.83 0.013% * 0.0198% (0.05 0.02 0.02) = 0.000% T QD1 LEU 63 - QD2 LEU 104 9.24 +/- 0.38 0.012% * 0.0068% (0.02 0.02 0.02) = 0.000% T QD1 LEU 73 - QD2 LEU 104 10.18 +/- 0.57 0.006% * 0.0068% (0.02 0.02 0.02) = 0.000% T QD1 LEU 80 - QD2 LEU 104 14.44 +/- 1.35 0.001% * 0.0152% (0.04 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 = 1.4, residual support = 9.28: QB ALA 34 - QG2 VAL 41 2.79 +/- 0.33 99.322% * 83.2175% (0.18 1.40 9.28) = 99.984% kept HG2 LYS+ 99 - QG2 VAL 41 7.02 +/- 0.46 0.482% * 1.3410% (0.20 0.02 0.02) = 0.008% QG2 THR 77 - QG2 VAL 41 11.11 +/- 0.32 0.034% * 6.4098% (0.95 0.02 0.02) = 0.003% QB ALA 88 - QG2 VAL 41 10.77 +/- 0.42 0.041% * 4.1098% (0.61 0.02 0.02) = 0.002% QG2 THR 23 - QG2 VAL 41 10.77 +/- 0.76 0.049% * 3.0379% (0.45 0.02 0.02) = 0.002% HG2 LYS+ 38 - QG2 VAL 41 9.54 +/- 0.34 0.073% * 1.8840% (0.28 0.02 0.02) = 0.002% Distance limit 3.22 A violated in 0 structures by 0.01 A, kept. Peak 2573 (1.42, 0.55, 21.65 ppm): 13 chemical-shift based assignments, quality = 0.339, support = 2.26, residual support = 29.8: T QB LEU 98 - QG2 VAL 41 3.18 +/- 0.16 61.136% * 83.4588% (0.34 2.28 29.91) = 99.484% kept HG LEU 73 - QG2 VAL 41 3.53 +/- 0.48 38.148% * 0.6638% (0.31 0.02 0.02) = 0.494% HG12 ILE 19 - QG2 VAL 41 8.14 +/- 0.49 0.232% * 2.1457% (1.00 0.02 0.02) = 0.010% HG LEU 80 - QG2 VAL 41 9.79 +/- 0.85 0.079% * 2.0754% (0.97 0.02 0.02) = 0.003% HB3 LEU 67 - QG2 VAL 41 9.25 +/- 0.47 0.110% * 1.4772% (0.69 0.02 0.02) = 0.003% HB3 LYS+ 74 - QG2 VAL 41 9.62 +/- 0.37 0.079% * 1.3044% (0.61 0.02 0.02) = 0.002% T HB2 LEU 80 - QG2 VAL 41 10.52 +/- 0.91 0.051% * 1.7220% (0.80 0.02 0.02) = 0.002% QB ALA 61 - QG2 VAL 41 11.45 +/- 0.40 0.028% * 1.7963% (0.84 0.02 0.02) = 0.001% HG2 LYS+ 102 - QG2 VAL 41 9.62 +/- 0.56 0.087% * 0.4788% (0.22 0.02 0.02) = 0.001% HD3 LYS+ 121 - QG2 VAL 41 12.86 +/- 0.64 0.015% * 1.3912% (0.65 0.02 0.02) = 0.000% QB ALA 110 - QG2 VAL 41 13.77 +/- 0.49 0.009% * 2.1079% (0.98 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 VAL 41 12.93 +/- 0.50 0.015% * 1.0468% (0.49 0.02 0.02) = 0.000% QB ALA 12 - QG2 VAL 41 14.11 +/- 1.39 0.011% * 0.3318% (0.15 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 0 structures by 0.08 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 10.76 +/- 0.33 100.000% *100.0000% (0.53 0.02 0.02) = 100.000% kept Distance limit 3.02 A violated in 20 structures by 7.74 A, eliminated. Peak unassigned. Peak 2575 (9.01, 1.84, 34.57 ppm): 1 chemical-shift based assignment, quality = 0.472, support = 4.36, residual support = 68.9: O HN VAL 41 - HB VAL 41 2.98 +/- 0.32 100.000% *100.0000% (0.47 4.36 68.91) = 100.000% kept Distance limit 3.47 A violated in 0 structures by 0.01 A, kept. Peak 2577 (9.70, 0.76, 22.78 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 2.52, residual support = 29.9: HN LEU 98 - QG1 VAL 41 3.65 +/- 0.29 86.835% * 99.3552% (0.98 2.52 29.91) = 99.993% kept HN LEU 98 - QD2 LEU 104 5.30 +/- 0.54 13.039% * 0.0423% (0.05 0.02 6.98) = 0.006% HN LEU 98 - QG2 VAL 18 11.01 +/- 0.47 0.126% * 0.6025% (0.75 0.02 0.02) = 0.001% Distance limit 3.76 A violated in 0 structures by 0.04 A, kept. Peak 2578 (7.28, 1.84, 34.57 ppm): 4 chemical-shift based assignments, quality = 0.591, support = 0.0196, residual support = 0.0196: QD PHE 60 - HB VAL 41 10.11 +/- 0.23 62.885% * 34.1212% (0.66 0.02 0.02) = 78.418% kept QE PHE 59 - HB VAL 41 11.62 +/- 0.56 28.330% * 12.0603% (0.23 0.02 0.02) = 12.487% kept HN LYS+ 66 - HB VAL 41 14.74 +/- 0.55 6.769% * 29.5320% (0.57 0.02 0.02) = 7.305% kept HN LYS+ 81 - HB VAL 41 17.96 +/- 0.42 2.017% * 24.2865% (0.47 0.02 0.02) = 1.790% Distance limit 3.71 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 = 5.02, residual support = 22.3: O HN VAL 42 - HA VAL 41 2.19 +/- 0.00 99.625% * 99.2356% (0.98 5.02 22.26) = 99.999% kept HN LEU 73 - HA VAL 41 5.67 +/- 0.24 0.345% * 0.3953% (0.98 0.02 0.02) = 0.001% HN ILE 19 - HA VAL 41 8.72 +/- 0.50 0.027% * 0.2446% (0.61 0.02 0.02) = 0.000% HN LYS+ 106 - HA VAL 41 12.68 +/- 0.18 0.003% * 0.1245% (0.31 0.02 0.02) = 0.000% Distance limit 2.98 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 = 5.04, residual support = 40.3: O HN VAL 43 - HA VAL 42 2.20 +/- 0.02 100.000% * 99.9068% (0.90 5.04 40.30) = 100.000% kept HN VAL 43 - HA PHE 55 18.21 +/- 0.41 0.000% * 0.0932% (0.21 0.02 0.02) = 0.000% Distance limit 2.78 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 = 0.335, support = 0.0196, residual support = 0.0196: QD2 LEU 31 - QG2 VAL 41 2.42 +/- 0.53 99.247% * 16.0745% (0.34 0.02 0.02) = 98.144% kept QG2 VAL 83 - QG2 VAL 41 6.70 +/- 0.43 0.544% * 37.7342% (0.80 0.02 0.02) = 1.262% QD1 ILE 89 - QG2 VAL 41 7.74 +/- 0.34 0.209% * 46.1912% (0.98 0.02 0.02) = 0.594% Distance limit 3.01 A violated in 1 structures by 0.05 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 = 0.638, support = 0.0186, residual support = 12.1: T HB VAL 41 - HB VAL 42 6.40 +/- 0.21 36.849% * 8.6109% (0.84 0.02 22.26) = 50.719% kept HB2 LEU 71 - HB VAL 42 6.18 +/- 0.48 46.747% * 4.3431% (0.42 0.02 2.55) = 32.452% kept QB LYS+ 66 - HB VAL 42 9.05 +/- 0.35 4.830% * 8.9028% (0.87 0.02 0.02) = 6.873% kept HG2 PRO 93 - HB2 LYS+ 112 9.52 +/- 0.41 3.623% * 5.4621% (0.53 0.02 0.02) = 3.163% kept QB LYS+ 65 - HB VAL 42 10.02 +/- 0.30 2.657% * 4.6944% (0.46 0.02 0.02) = 1.994% HG12 ILE 103 - HB VAL 42 11.06 +/- 0.62 1.570% * 7.7397% (0.75 0.02 0.02) = 1.943% HB3 PRO 52 - HB2 LYS+ 112 10.93 +/- 0.64 1.613% * 3.8192% (0.37 0.02 0.02) = 0.985% T QB LYS+ 102 - HB VAL 42 12.50 +/- 0.77 0.714% * 5.7721% (0.56 0.02 0.02) = 0.659% HG2 PRO 93 - HB VAL 42 14.63 +/- 0.45 0.272% * 7.7397% (0.75 0.02 0.02) = 0.337% HG LEU 123 - HB VAL 42 14.03 +/- 0.78 0.352% * 5.4118% (0.53 0.02 0.02) = 0.304% QB LYS+ 66 - HB2 LYS+ 112 15.15 +/- 0.54 0.220% * 6.2829% (0.61 0.02 0.02) = 0.221% HG LEU 123 - HB2 LYS+ 112 14.85 +/- 1.19 0.268% * 3.8192% (0.37 0.02 0.02) = 0.164% QB LYS+ 65 - HB2 LYS+ 112 15.99 +/- 0.57 0.155% * 3.3129% (0.32 0.02 0.02) = 0.082% HB3 PRO 52 - HB VAL 42 19.14 +/- 0.39 0.054% * 5.4118% (0.53 0.02 0.02) = 0.046% HG12 ILE 103 - HB2 LYS+ 112 21.58 +/- 0.53 0.026% * 5.4621% (0.53 0.02 0.02) = 0.023% T HB VAL 41 - HB2 LYS+ 112 22.84 +/- 0.81 0.018% * 6.0769% (0.59 0.02 0.02) = 0.017% T QB LYS+ 102 - HB2 LYS+ 112 22.65 +/- 0.46 0.019% * 4.0735% (0.40 0.02 0.02) = 0.012% HB2 LEU 71 - HB2 LYS+ 112 24.20 +/- 0.36 0.013% * 3.0650% (0.30 0.02 0.02) = 0.006% Distance limit 3.33 A violated in 20 structures by 2.16 A, eliminated. Peak unassigned. Peak 2584 (8.96, 0.15, 20.83 ppm): 4 chemical-shift based assignments, quality = 0.625, support = 5.23, residual support = 85.8: HN VAL 42 - QG2 VAL 42 2.67 +/- 0.24 93.704% * 71.1621% (0.64 5.36 87.99) = 97.513% kept HN LEU 73 - QG2 VAL 42 5.05 +/- 0.85 5.963% * 28.5145% (0.64 2.15 2.82) = 2.486% HN LYS+ 106 - QG2 VAL 42 8.14 +/- 0.65 0.152% * 0.2653% (0.64 0.02 0.02) = 0.001% HN ILE 19 - QG2 VAL 42 7.80 +/- 0.84 0.181% * 0.0580% (0.14 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 2585 (9.17, 0.15, 20.83 ppm): 1 chemical-shift based assignment, quality = 0.718, support = 5.13, residual support = 40.3: HN VAL 43 - QG2 VAL 42 4.02 +/- 0.13 100.000% *100.0000% (0.72 5.13 40.30) = 100.000% kept Distance limit 3.87 A violated in 3 structures by 0.17 A, kept. Peak 2586 (4.44, 0.37, 21.48 ppm): 14 chemical-shift based assignments, quality = 0.965, support = 4.0, residual support = 88.0: O T HA VAL 42 - QG1 VAL 42 2.40 +/- 0.13 93.207% * 96.9099% (0.97 4.00 87.99) = 99.984% kept HA THR 46 - QB ALA 47 3.78 +/- 0.05 6.253% * 0.2202% (0.44 0.02 12.67) = 0.015% HA GLN 90 - QB ALA 47 6.31 +/- 0.96 0.386% * 0.1570% (0.31 0.02 0.02) = 0.001% T HA GLN 17 - QG1 VAL 42 8.71 +/- 0.46 0.046% * 0.2939% (0.59 0.02 0.02) = 0.000% HA THR 46 - QG1 VAL 42 9.84 +/- 0.24 0.021% * 0.2549% (0.51 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 47 8.83 +/- 0.38 0.041% * 0.1163% (0.23 0.02 0.02) = 0.000% T HA PHE 55 - QB ALA 47 10.70 +/- 0.43 0.013% * 0.2369% (0.47 0.02 0.02) = 0.000% HA ALA 110 - QG1 VAL 42 9.83 +/- 0.40 0.021% * 0.1347% (0.27 0.02 0.02) = 0.000% T HA VAL 42 - QB ALA 47 14.60 +/- 0.12 0.002% * 0.4184% (0.83 0.02 0.02) = 0.000% HA GLN 90 - QG1 VAL 42 12.89 +/- 0.60 0.004% * 0.1819% (0.36 0.02 0.02) = 0.000% T HA PHE 55 - QG1 VAL 42 13.79 +/- 0.17 0.003% * 0.2743% (0.55 0.02 0.02) = 0.000% HA SER 37 - QG1 VAL 42 13.99 +/- 0.16 0.002% * 0.2939% (0.59 0.02 0.02) = 0.000% T HA GLN 17 - QB ALA 47 16.88 +/- 0.58 0.001% * 0.2538% (0.51 0.02 0.02) = 0.000% HA SER 37 - QB ALA 47 25.75 +/- 0.33 0.000% * 0.2538% (0.51 0.02 0.02) = 0.000% Distance limit 3.16 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 = 0.931, support = 2.0, residual support = 7.55: QD PHE 60 - QG1 VAL 42 2.81 +/- 0.30 86.242% * 95.7289% (0.93 2.00 7.56) = 99.942% kept QE PHE 59 - QG1 VAL 42 4.33 +/- 0.82 13.407% * 0.3384% (0.33 0.02 0.02) = 0.055% HN LYS+ 66 - QG1 VAL 42 7.74 +/- 0.26 0.227% * 0.8285% (0.81 0.02 0.02) = 0.002% QD PHE 60 - QB ALA 47 10.02 +/- 0.44 0.051% * 0.8267% (0.80 0.02 0.02) = 0.001% HN LYS+ 81 - QB ALA 47 9.96 +/- 0.45 0.051% * 0.5884% (0.57 0.02 0.02) = 0.000% QE PHE 59 - QB ALA 47 11.88 +/- 0.55 0.018% * 0.2922% (0.28 0.02 0.02) = 0.000% HN LYS+ 81 - QG1 VAL 42 15.11 +/- 0.30 0.004% * 0.6814% (0.66 0.02 0.02) = 0.000% HN LYS+ 66 - QB ALA 47 18.08 +/- 0.36 0.001% * 0.7155% (0.70 0.02 0.02) = 0.000% Distance limit 3.03 A violated in 0 structures by 0.04 A, kept. Peak 2588 (8.96, 0.37, 21.48 ppm): 8 chemical-shift based assignments, quality = 0.773, support = 4.91, residual support = 76.1: HN VAL 42 - QG1 VAL 42 3.76 +/- 0.05 63.019% * 76.3455% (0.77 5.45 87.99) = 86.026% kept HN LEU 73 - QG1 VAL 42 4.20 +/- 0.35 34.667% * 22.5346% (0.77 1.61 2.82) = 13.968% kept HN LYS+ 106 - QG1 VAL 42 7.78 +/- 0.42 0.910% * 0.2801% (0.77 0.02 0.02) = 0.005% HN ILE 19 - QG1 VAL 42 7.19 +/- 0.42 1.325% * 0.0613% (0.17 0.02 0.02) = 0.001% HN LEU 73 - QB ALA 47 13.25 +/- 0.17 0.033% * 0.2419% (0.67 0.02 0.02) = 0.000% HN VAL 42 - QB ALA 47 15.76 +/- 0.13 0.012% * 0.2419% (0.67 0.02 0.02) = 0.000% HN LYS+ 106 - QB ALA 47 16.09 +/- 0.24 0.010% * 0.2419% (0.67 0.02 0.02) = 0.000% HN ILE 19 - QB ALA 47 14.17 +/- 0.45 0.023% * 0.0529% (0.15 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 2589 (9.19, 0.37, 21.48 ppm): 4 chemical-shift based assignments, quality = 0.397, support = 5.13, residual support = 40.3: HN VAL 43 - QG1 VAL 42 2.64 +/- 0.31 99.982% * 99.3945% (0.40 5.13 40.30) = 100.000% kept HN VAL 43 - QB ALA 47 12.95 +/- 0.16 0.009% * 0.3345% (0.34 0.02 0.02) = 0.000% HN VAL 24 - QB ALA 47 14.20 +/- 0.49 0.005% * 0.1256% (0.13 0.02 0.02) = 0.000% HN VAL 24 - QG1 VAL 42 14.76 +/- 0.45 0.004% * 0.1454% (0.15 0.02 0.02) = 0.000% Distance limit 3.39 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 7.42 +/- 0.39 99.576% * 53.6601% (0.43 0.02 0.02) = 99.633% kept HN LEU 104 - QB ALA 47 18.56 +/- 0.22 0.424% * 46.3399% (0.37 0.02 0.02) = 0.367% Distance limit 3.78 A violated in 20 structures by 3.63 A, eliminated. Peak unassigned. Peak 2591 (6.65, 0.37, 21.60 ppm): 6 chemical-shift based assignments, quality = 0.292, support = 3.6, residual support = 15.6: HN TRP 49 - QB ALA 47 2.84 +/- 0.14 99.800% * 94.8877% (0.29 3.60 15.60) = 99.998% kept HE22 GLN 30 - QG1 VAL 42 9.04 +/- 0.83 0.128% * 0.9498% (0.53 0.02 0.02) = 0.001% HD22 ASN 69 - QG1 VAL 42 9.83 +/- 0.56 0.063% * 1.0925% (0.61 0.02 0.02) = 0.001% HE22 GLN 30 - QB ALA 47 15.03 +/- 1.03 0.005% * 1.2400% (0.69 0.02 0.02) = 0.000% HN TRP 49 - QG1 VAL 42 16.10 +/- 0.26 0.003% * 0.4037% (0.22 0.02 0.02) = 0.000% HD22 ASN 69 - QB ALA 47 22.97 +/- 0.66 0.000% * 1.4263% (0.79 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.401, support = 2.3, residual support = 9.95: O HN ALA 47 - QB ALA 47 2.50 +/- 0.10 93.573% * 62.6327% (0.39 2.36 10.27) = 96.254% kept QD PHE 95 - QG1 VAL 42 3.94 +/- 0.10 6.385% * 35.7179% (0.70 0.75 1.49) = 3.745% kept QD PHE 95 - QB ALA 47 9.38 +/- 0.22 0.034% * 1.2436% (0.91 0.02 0.02) = 0.001% HN ALA 47 - QG1 VAL 42 11.88 +/- 0.24 0.008% * 0.4057% (0.30 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.585, support = 4.44, residual support = 36.6: HB VAL 42 - QG1 VAL 43 4.96 +/- 0.14 9.043% * 67.9884% (0.62 4.71 40.30) = 87.366% kept HB3 ASP- 44 - QG1 VAL 43 6.21 +/- 0.12 2.237% * 28.5899% (0.34 3.62 15.35) = 9.089% kept HG LEU 98 - QG1 VAL 43 3.70 +/- 0.84 70.760% * 0.2721% (0.58 0.02 0.11) = 2.736% kept T HB3 LEU 73 - QG1 VAL 43 5.27 +/- 0.84 15.285% * 0.3214% (0.69 0.02 8.22) = 0.698% HG3 LYS+ 106 - QG1 VAL 43 7.73 +/- 0.94 0.826% * 0.3979% (0.85 0.02 0.02) = 0.047% QB ALA 84 - QG1 VAL 43 7.25 +/- 0.22 0.912% * 0.3214% (0.69 0.02 0.02) = 0.042% HB3 PRO 93 - QG1 VAL 43 10.40 +/- 0.39 0.107% * 0.3368% (0.72 0.02 0.02) = 0.005% HG3 LYS+ 33 - QG1 VAL 43 10.03 +/- 0.34 0.128% * 0.2551% (0.54 0.02 0.02) = 0.005% HB3 LEU 80 - QG1 VAL 43 8.69 +/- 0.87 0.368% * 0.0832% (0.18 0.02 0.02) = 0.004% HG3 LYS+ 102 - QG1 VAL 43 11.14 +/- 0.94 0.078% * 0.3368% (0.72 0.02 0.02) = 0.004% HB2 LEU 63 - QG1 VAL 43 9.25 +/- 0.33 0.212% * 0.1169% (0.25 0.02 0.02) = 0.004% HG3 LYS+ 65 - QG1 VAL 43 13.89 +/- 0.69 0.019% * 0.2889% (0.62 0.02 0.02) = 0.001% HB2 LYS+ 112 - QG1 VAL 43 16.82 +/- 0.29 0.006% * 0.3649% (0.78 0.02 0.02) = 0.000% QB ALA 124 - QG1 VAL 43 15.57 +/- 0.83 0.009% * 0.2213% (0.47 0.02 0.02) = 0.000% QB ALA 12 - QG1 VAL 43 15.71 +/- 1.28 0.010% * 0.1049% (0.22 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 3 structures by 0.21 A, kept. Peak 2594 (6.33, 0.76, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.272, support = 2.01, residual support = 8.91: T HH2 TRP 27 - QG1 VAL 43 1.97 +/- 0.25 69.682% * 38.5835% (0.31 1.36 8.91) = 59.082% kept T HZ3 TRP 27 - QG1 VAL 43 2.54 +/- 0.61 30.318% * 61.4165% (0.22 2.96 8.91) = 40.918% kept Distance limit 2.97 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 = 5.26, residual support = 60.2: HN VAL 43 - QG1 VAL 43 2.24 +/- 0.29 100.000% *100.0000% (0.80 5.26 60.17) = 100.000% kept Distance limit 3.26 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 +/- 0.26 90.308% * 97.7011% (0.39 3.70 15.35) = 99.971% kept HN ASN 28 - QD2 LEU 31 4.53 +/- 0.62 8.783% * 0.2469% (0.18 0.02 17.76) = 0.025% HN ASN 28 - QG2 VAL 43 7.54 +/- 0.47 0.364% * 0.8604% (0.63 0.02 0.02) = 0.004% HN ASP- 44 - QD2 LEU 31 7.88 +/- 0.52 0.291% * 0.1514% (0.11 0.02 0.02) = 0.000% HN GLU- 25 - QG2 VAL 43 9.79 +/- 0.41 0.069% * 0.4904% (0.36 0.02 0.02) = 0.000% HN GLU- 25 - QD2 LEU 31 8.41 +/- 0.57 0.162% * 0.1407% (0.10 0.02 0.02) = 0.000% HN ASN 69 - QG2 VAL 43 13.56 +/- 0.36 0.009% * 0.3179% (0.23 0.02 0.02) = 0.000% HN ASN 69 - QD2 LEU 31 12.98 +/- 0.79 0.014% * 0.0912% (0.07 0.02 0.02) = 0.000% Distance limit 3.40 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 = 4.24, residual support = 60.2: O HN VAL 43 - HB VAL 43 2.86 +/- 0.15 100.000% *100.0000% (0.87 4.24 60.17) = 100.000% kept Distance limit 3.48 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 3.42 +/- 0.20 100.000% *100.0000% (0.51 1.50 16.41) = 100.000% kept Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2599 (6.87, 1.34, 38.87 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.02, residual support = 12.8: T QD PHE 45 - HB3 ASP- 44 5.61 +/- 0.17 100.000% *100.0000% (0.80 0.02 12.77) = 100.000% kept Distance limit 3.84 A violated in 20 structures by 1.77 A, eliminated. Peak unassigned. Peak 2600 (8.78, 1.34, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.34, residual support = 34.9: O HN ASP- 44 - HB3 ASP- 44 3.18 +/- 0.24 99.988% * 99.1440% (0.98 3.34 34.87) = 100.000% kept HN ASN 28 - HB3 ASP- 44 15.33 +/- 0.54 0.008% * 0.2715% (0.45 0.02 0.02) = 0.000% HN GLU- 25 - HB3 ASP- 44 17.67 +/- 0.52 0.004% * 0.5845% (0.97 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 2601 (4.92, 2.27, 38.87 ppm): 2 chemical-shift based assignments, quality = 0.923, support = 2.0, residual support = 6.01: HA LYS+ 74 - HB2 ASP- 44 3.26 +/- 0.31 99.941% * 99.1399% (0.92 2.00 6.01) = 99.999% kept T HA MET 92 - HB2 ASP- 44 11.58 +/- 0.43 0.059% * 0.8601% (0.80 0.02 0.02) = 0.001% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 2602 (8.78, 2.27, 38.87 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 3.03, residual support = 34.9: O HN ASP- 44 - HB2 ASP- 44 2.48 +/- 0.18 99.996% * 99.0568% (0.98 3.03 34.87) = 100.000% kept HN ASN 28 - HB2 ASP- 44 14.44 +/- 0.47 0.003% * 0.2992% (0.45 0.02 0.02) = 0.000% HN GLU- 25 - HB2 ASP- 44 16.54 +/- 0.50 0.001% * 0.6440% (0.97 0.02 0.02) = 0.000% Distance limit 3.39 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 = 0.479, support = 3.91, residual support = 23.5: O HN PHE 45 - HA ASP- 44 2.27 +/- 0.01 81.889% * 18.8351% (0.18 4.04 12.77) = 51.417% kept O HN ASP- 44 - HA ASP- 44 2.92 +/- 0.00 18.095% * 80.5383% (0.80 3.78 34.87) = 48.583% kept HN ALA 110 - HA ASP- 44 9.83 +/- 0.82 0.015% * 0.1817% (0.34 0.02 0.02) = 0.000% HN GLU- 25 - HA ASP- 44 16.60 +/- 0.44 0.001% * 0.4449% (0.84 0.02 0.02) = 0.000% Distance limit 2.94 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 = 4.73: HA PHE 95 - HA ASP- 44 2.52 +/- 0.18 100.000% *100.0000% (0.87 2.00 4.73) = 100.000% kept Distance limit 3.63 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 = 27.2: T HB THR 94 - HB2 PHE 45 3.02 +/- 0.23 99.676% * 93.5636% (0.65 2.96 27.17) = 99.998% kept QB SER 85 - HB2 PHE 45 10.33 +/- 0.32 0.071% * 0.9440% (0.97 0.02 0.02) = 0.001% QB SER 48 - HB2 PHE 45 10.78 +/- 0.24 0.052% * 0.7476% (0.76 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 PHE 45 10.19 +/- 0.45 0.076% * 0.3337% (0.34 0.02 0.02) = 0.000% HA ALA 88 - HB2 PHE 45 9.78 +/- 0.40 0.101% * 0.1713% (0.18 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 PHE 45 13.84 +/- 0.15 0.012% * 0.4761% (0.49 0.02 0.02) = 0.000% HA LYS+ 65 - HB2 PHE 45 18.41 +/- 0.31 0.002% * 0.9030% (0.92 0.02 0.02) = 0.000% QB SER 117 - HB2 PHE 45 15.64 +/- 0.45 0.005% * 0.2439% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HB2 PHE 45 20.06 +/- 0.25 0.001% * 0.9253% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 PHE 45 20.56 +/- 0.46 0.001% * 0.9440% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 PHE 45 19.56 +/- 0.33 0.001% * 0.5538% (0.57 0.02 0.02) = 0.000% HA GLN 32 - HB2 PHE 45 20.23 +/- 0.45 0.001% * 0.1936% (0.20 0.02 0.02) = 0.000% Distance limit 3.59 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 = 2.25, residual support = 10.6: QG2 THR 77 - HB2 PHE 45 3.58 +/- 0.15 96.301% * 95.3294% (0.45 2.25 10.62) = 99.970% kept QG2 ILE 56 - HB2 PHE 45 6.46 +/- 0.23 2.945% * 0.8466% (0.45 0.02 0.02) = 0.027% QB ALA 88 - HB2 PHE 45 8.24 +/- 0.32 0.685% * 0.2913% (0.15 0.02 0.02) = 0.002% QG2 THR 23 - HB2 PHE 45 13.20 +/- 0.48 0.040% * 1.7862% (0.95 0.02 0.02) = 0.001% QB ALA 34 - HB2 PHE 45 13.97 +/- 0.28 0.028% * 1.2215% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB2 PHE 45 24.42 +/- 0.63 0.001% * 0.5250% (0.28 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 2607 (0.63, 3.05, 39.30 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 0.75, residual support = 12.3: T QG2 ILE 89 - HB2 PHE 45 2.25 +/- 0.27 99.983% * 98.0573% (1.00 0.75 12.34) = 100.000% kept QG1 VAL 83 - HB2 PHE 45 9.99 +/- 0.27 0.016% * 1.4837% (0.57 0.02 0.49) = 0.000% QD1 LEU 104 - HB2 PHE 45 14.89 +/- 0.26 0.002% * 0.4590% (0.18 0.02 0.02) = 0.000% Distance limit 3.71 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 = 2.67, residual support = 10.6: QG2 THR 77 - HB3 PHE 45 2.28 +/- 0.14 99.878% * 97.2387% (0.87 2.67 10.62) = 100.000% kept QB ALA 88 - HB3 PHE 45 8.70 +/- 0.29 0.035% * 0.8333% (0.99 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 PHE 45 8.17 +/- 1.23 0.083% * 0.1664% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 PHE 45 13.61 +/- 1.11 0.003% * 0.3156% (0.38 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 PHE 45 16.34 +/- 0.45 0.001% * 0.2595% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 PHE 45 20.35 +/- 0.45 0.000% * 0.5439% (0.65 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 PHE 45 24.70 +/- 0.53 0.000% * 0.6426% (0.76 0.02 0.02) = 0.000% Distance limit 3.44 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 = 12.3: T QG2 ILE 89 - HB3 PHE 45 2.53 +/- 0.32 100.000% *100.0000% (0.69 0.75 12.34) = 100.000% kept Distance limit 3.57 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 2.53 +/- 0.03 99.997% * 98.4751% (0.65 3.92 77.22) = 100.000% kept HD2 HIS 122 - HB2 PHE 45 15.66 +/- 0.41 0.002% * 0.6970% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB2 PHE 45 19.20 +/- 0.85 0.001% * 0.6741% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 PHE 45 19.75 +/- 1.38 0.000% * 0.1538% (0.20 0.02 0.02) = 0.000% Distance limit 3.40 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 = 3.66, residual support = 77.2: O HN PHE 45 - HB2 PHE 45 2.19 +/- 0.03 99.751% * 98.9611% (0.73 3.66 77.22) = 99.999% kept HN ASP- 44 - HB2 PHE 45 6.11 +/- 0.07 0.209% * 0.1658% (0.22 0.02 12.77) = 0.000% HN ALA 110 - HB2 PHE 45 8.47 +/- 0.84 0.039% * 0.6874% (0.92 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PHE 45 15.94 +/- 0.44 0.001% * 0.1857% (0.25 0.02 0.02) = 0.000% Distance limit 3.51 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 2.31 +/- 0.02 99.999% * 98.7038% (0.65 4.62 77.22) = 100.000% kept HD2 HIS 122 - HB3 PHE 45 17.24 +/- 0.40 0.001% * 0.5925% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - HB3 PHE 45 20.65 +/- 0.87 0.000% * 0.5730% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 PHE 45 19.78 +/- 1.41 0.000% * 0.1307% (0.20 0.02 0.02) = 0.000% Distance limit 3.36 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 = 3.99, residual support = 77.2: O HN PHE 45 - HB3 PHE 45 3.46 +/- 0.02 97.983% * 99.0457% (0.73 3.99 77.22) = 99.995% kept HN ASP- 44 - HB3 PHE 45 6.78 +/- 0.05 1.717% * 0.1523% (0.22 0.02 12.77) = 0.003% HN ALA 110 - HB3 PHE 45 9.44 +/- 0.82 0.286% * 0.6315% (0.92 0.02 0.02) = 0.002% HN GLU- 25 - HB3 PHE 45 15.03 +/- 0.44 0.015% * 0.1706% (0.25 0.02 0.02) = 0.000% Distance limit 3.84 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 = 1.24, residual support = 3.98: HA ASP- 76 - QG2 THR 46 2.09 +/- 0.17 100.000% *100.0000% (0.41 1.24 3.98) = 100.000% kept Distance limit 3.36 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 +/- 0.22 99.701% * 97.6986% (0.76 3.39 34.52) = 99.998% kept HN LYS+ 74 - QG2 THR 46 6.73 +/- 0.43 0.204% * 0.7550% (1.00 0.02 0.02) = 0.002% HN MET 92 - QG2 THR 46 7.95 +/- 0.43 0.093% * 0.4274% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - QG2 THR 46 14.24 +/- 0.29 0.003% * 0.4884% (0.65 0.02 0.02) = 0.000% HN MET 11 - QG2 THR 46 24.37 +/- 2.24 0.000% * 0.6306% (0.84 0.02 0.02) = 0.000% Distance limit 3.04 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 2.86 +/- 0.32 99.705% * 97.9510% (0.25 3.20 12.67) = 99.994% kept QD PHE 95 - QG2 THR 46 8.03 +/- 0.34 0.295% * 2.0490% (0.84 0.02 0.02) = 0.006% Distance limit 3.91 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 = 0.302, support = 0.637, residual support = 0.47: QB CYS 50 - QG2 THR 46 3.94 +/- 0.40 49.428% * 69.2163% (0.31 0.75 0.59) = 78.781% kept QE LYS+ 74 - QG2 THR 46 3.84 +/- 1.20 50.459% * 18.2505% (0.28 0.22 0.02) = 21.206% kept HB2 PHE 72 - QG2 THR 46 10.60 +/- 0.73 0.086% * 5.9669% (1.00 0.02 0.02) = 0.012% HA ALA 64 - QG2 THR 46 12.91 +/- 0.49 0.026% * 2.4585% (0.41 0.02 0.02) = 0.001% HB3 ASN 69 - QG2 THR 46 19.95 +/- 0.40 0.002% * 4.1078% (0.69 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Not enough total support, support cutoff is 0.75 Peak unassigned. 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 2.73 +/- 0.02 99.997% * 99.4917% (0.49 2.61 9.77) = 100.000% kept HN SER 48 - HB2 SER 82 16.07 +/- 0.77 0.003% * 0.3348% (0.21 0.02 0.02) = 0.000% HN SER 48 - HA VAL 70 25.29 +/- 0.22 0.000% * 0.1735% (0.11 0.02 0.02) = 0.000% Distance limit 3.70 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 2.27 +/- 0.13 99.997% * 99.6158% (0.95 2.61 9.77) = 100.000% kept HN SER 48 - QB SER 85 13.04 +/- 0.59 0.003% * 0.1859% (0.23 0.02 0.02) = 0.000% HN SER 48 - QB SER 117 22.63 +/- 0.52 0.000% * 0.1983% (0.25 0.02 0.02) = 0.000% Distance limit 3.77 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 = 0.904, support = 3.96, residual support = 66.9: O HN TRP 49 - HB2 TRP 49 3.53 +/- 0.15 68.618% * 88.6411% (0.95 4.02 70.53) = 94.705% kept HN CYS 50 - HB2 TRP 49 4.04 +/- 0.10 31.381% * 10.8359% (0.15 3.01 2.12) = 5.295% kept HE22 GLN 30 - HB2 TRP 49 23.12 +/- 1.33 0.001% * 0.4306% (0.92 0.02 0.02) = 0.000% HD22 ASN 69 - HB2 TRP 49 32.08 +/- 0.90 0.000% * 0.0923% (0.20 0.02 0.02) = 0.000% Distance limit 4.09 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 = 0.02, residual support = 70.5: O HD1 TRP 49 - HB2 TRP 49 3.92 +/- 0.03 99.977% * 24.4691% (0.80 0.02 70.53) = 99.980% kept HD2 HIS 22 - HB2 TRP 49 17.31 +/- 1.64 0.016% * 28.2088% (0.92 0.02 0.02) = 0.018% HN THR 23 - HB2 TRP 49 19.98 +/- 0.82 0.006% * 4.7150% (0.15 0.02 0.02) = 0.001% HN LEU 67 - HB2 TRP 49 26.39 +/- 0.23 0.001% * 13.7002% (0.45 0.02 0.02) = 0.001% HD21 ASN 35 - HB2 TRP 49 33.54 +/- 1.40 0.000% * 28.9069% (0.95 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 20 structures by 0.42 A, eliminated. Peak unassigned. Peak 2623 (6.63, 3.15, 29.61 ppm): 4 chemical-shift based assignments, quality = 0.79, support = 4.02, residual support = 70.5: O HN TRP 49 - HB3 TRP 49 2.60 +/- 0.26 93.271% * 99.3333% (0.79 4.02 70.53) = 99.994% kept HN CYS 50 - HB3 TRP 49 4.07 +/- 0.11 6.729% * 0.0807% (0.13 0.02 2.12) = 0.006% HE22 GLN 30 - HB3 TRP 49 22.53 +/- 1.32 0.000% * 0.4826% (0.77 0.02 0.02) = 0.000% HD22 ASN 69 - HB3 TRP 49 32.30 +/- 0.83 0.000% * 0.1035% (0.17 0.02 0.02) = 0.000% Distance limit 3.73 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 = 3.72, residual support = 70.5: O HD1 TRP 49 - HB3 TRP 49 3.05 +/- 0.10 99.993% * 98.3688% (0.67 3.72 70.53) = 100.000% kept HD2 HIS 22 - HB3 TRP 49 16.57 +/- 1.54 0.005% * 0.6092% (0.77 0.02 0.02) = 0.000% HN THR 23 - HB3 TRP 49 19.04 +/- 0.58 0.002% * 0.1018% (0.13 0.02 0.02) = 0.000% HN LEU 67 - HB3 TRP 49 26.76 +/- 0.29 0.000% * 0.2959% (0.37 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 TRP 49 32.92 +/- 1.33 0.000% * 0.6243% (0.79 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.0199, residual support = 3.47: HB2 PRO 52 - HB3 TRP 49 9.61 +/- 0.09 98.749% * 45.9163% (0.72 0.02 3.50) = 99.291% kept HB2 ASP- 62 - HB3 TRP 49 22.63 +/- 0.44 0.587% * 45.9163% (0.72 0.02 0.02) = 0.590% HG2 MET 96 - HB3 TRP 49 22.18 +/- 0.51 0.664% * 8.1674% (0.13 0.02 0.02) = 0.119% Distance limit 3.88 A violated in 20 structures by 5.73 A, eliminated. Peak unassigned. Peak 2626 (2.40, 3.15, 29.61 ppm): 6 chemical-shift based assignments, quality = 0.465, support = 0.0199, residual support = 0.0199: HB3 PHE 45 - HB3 TRP 49 12.33 +/- 0.23 51.996% * 16.1708% (0.47 0.02 0.02) = 53.629% kept QG GLU- 79 - HB3 TRP 49 13.23 +/- 0.85 35.086% * 13.9029% (0.41 0.02 0.02) = 31.113% kept QE LYS+ 112 - HB3 TRP 49 16.60 +/- 0.84 9.269% * 16.1708% (0.47 0.02 0.02) = 9.560% kept HB VAL 107 - HB3 TRP 49 19.91 +/- 0.41 2.941% * 27.0190% (0.79 0.02 0.02) = 5.068% kept QG GLN 32 - HB3 TRP 49 28.13 +/- 1.24 0.376% * 22.8711% (0.67 0.02 0.02) = 0.549% HG2 GLU- 29 - HB3 TRP 49 28.69 +/- 0.83 0.331% * 3.8655% (0.11 0.02 0.02) = 0.082% Distance limit 3.94 A violated in 20 structures by 7.10 A, eliminated. Peak unassigned. Peak 2627 (0.38, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.645, support = 0.0199, residual support = 3.68: QB ALA 47 - QB CYS 50 3.88 +/- 0.07 99.673% * 31.6712% (0.65 0.02 3.69) = 99.748% kept QB ALA 64 - QB CYS 50 11.80 +/- 0.33 0.128% * 31.6712% (0.65 0.02 0.02) = 0.128% QG1 VAL 42 - QB CYS 50 11.95 +/- 0.29 0.118% * 25.7579% (0.53 0.02 0.02) = 0.096% HG2 LYS+ 112 - QB CYS 50 12.91 +/- 1.09 0.081% * 10.8998% (0.22 0.02 0.02) = 0.028% Distance limit 3.58 A violated in 12 structures by 0.29 A, eliminated. Peak unassigned. Peak 2628 (3.83, 2.80, 44.93 ppm): 7 chemical-shift based assignments, quality = 0.985, support = 1.54, residual support = 7.75: T HB2 CYS 53 - QB CYS 50 2.81 +/- 0.30 95.576% * 46.3748% (1.00 1.50 8.13) = 95.198% kept HD3 PRO 52 - QB CYS 50 5.17 +/- 0.58 4.282% * 52.2020% (0.73 2.32 0.11) = 4.801% kept HD2 PRO 58 - QB CYS 50 8.52 +/- 0.21 0.138% * 0.3016% (0.49 0.02 0.02) = 0.001% HA VAL 83 - QB CYS 50 17.55 +/- 0.53 0.002% * 0.2548% (0.41 0.02 0.02) = 0.000% HA GLN 30 - QB CYS 50 20.59 +/- 0.48 0.001% * 0.4962% (0.80 0.02 0.02) = 0.000% HB3 SER 82 - QB CYS 50 17.66 +/- 0.51 0.002% * 0.1380% (0.22 0.02 0.02) = 0.000% HA GLU- 100 - QB CYS 50 25.53 +/- 0.46 0.000% * 0.2326% (0.38 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2629 (6.61, 2.80, 44.93 ppm): 4 chemical-shift based assignments, quality = 0.787, support = 1.25, residual support = 6.31: O HN CYS 50 - QB CYS 50 2.85 +/- 0.06 94.716% * 35.9234% (0.80 1.13 6.73) = 91.018% kept HN TRP 49 - QB CYS 50 4.61 +/- 0.08 5.278% * 63.6086% (0.65 2.48 2.12) = 8.982% kept HN VAL 83 - QB CYS 50 16.07 +/- 0.51 0.003% * 0.2704% (0.34 0.02 0.02) = 0.000% HE22 GLN 30 - QB CYS 50 16.31 +/- 0.90 0.003% * 0.1976% (0.25 0.02 0.02) = 0.000% Distance limit 3.32 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 = 9.56: O T HA2 GLY 51 - HA1 GLY 51 1.75 +/- 0.00 99.991% * 94.9840% (0.87 2.81 9.56) = 100.000% kept T QB SER 48 - HA1 GLY 51 8.43 +/- 0.28 0.008% * 0.7779% (1.00 0.02 0.02) = 0.000% HB THR 94 - HA1 GLY 51 14.14 +/- 0.22 0.000% * 0.7524% (0.97 0.02 0.02) = 0.000% T QB SER 85 - HA1 GLY 51 18.49 +/- 0.53 0.000% * 0.5044% (0.65 0.02 0.02) = 0.000% T QB SER 117 - HA1 GLY 51 20.52 +/- 0.42 0.000% * 0.4729% (0.61 0.02 0.02) = 0.000% HA PHE 60 - HA1 GLY 51 17.70 +/- 0.21 0.000% * 0.1055% (0.14 0.02 0.02) = 0.000% HA LYS+ 65 - HA1 GLY 51 23.77 +/- 0.50 0.000% * 0.4414% (0.57 0.02 0.02) = 0.000% HA ALA 120 - HA1 GLY 51 25.88 +/- 0.35 0.000% * 0.7375% (0.95 0.02 0.02) = 0.000% HA LYS+ 121 - HA1 GLY 51 27.39 +/- 0.24 0.000% * 0.7197% (0.92 0.02 0.02) = 0.000% HA2 GLY 16 - HA1 GLY 51 27.29 +/- 0.84 0.000% * 0.5044% (0.65 0.02 0.02) = 0.000% Distance limit 2.78 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 = 0.98, support = 1.64, residual support = 7.07: HD3 PRO 93 - HB2 PRO 52 2.74 +/- 0.35 90.457% * 25.9836% (0.98 1.50 4.69) = 94.551% kept HB3 CYS 53 - HB2 PRO 52 5.53 +/- 0.36 1.841% * 72.1929% (0.99 4.12 49.35) = 5.348% kept QB PHE 55 - HB2 PRO 52 4.26 +/- 0.15 7.559% * 0.3263% (0.92 0.02 0.02) = 0.099% HD2 ARG+ 54 - HB2 PRO 52 9.04 +/- 0.69 0.089% * 0.3411% (0.97 0.02 0.02) = 0.001% HB2 PHE 59 - HB2 PRO 52 10.63 +/- 0.53 0.038% * 0.2428% (0.69 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 MET 96 14.79 +/- 0.32 0.005% * 0.1018% (0.29 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 MET 96 14.21 +/- 0.60 0.006% * 0.0713% (0.20 0.02 0.02) = 0.000% QB PHE 55 - HG2 MET 96 16.57 +/- 0.51 0.002% * 0.0958% (0.27 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 MET 96 18.29 +/- 0.37 0.001% * 0.1029% (0.29 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 MET 96 18.49 +/- 0.90 0.001% * 0.1002% (0.28 0.02 0.02) = 0.000% HD3 PRO 68 - HB2 PRO 52 23.80 +/- 0.65 0.000% * 0.3411% (0.97 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 MET 96 24.58 +/- 0.79 0.000% * 0.1002% (0.28 0.02 0.02) = 0.000% Distance limit 4.01 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 = 0.401, support = 1.64, residual support = 7.11: T HD3 PRO 93 - HB3 PRO 52 3.66 +/- 0.20 78.345% * 35.8657% (0.41 1.50 4.69) = 94.151% kept HB3 CYS 53 - HB3 PRO 52 6.55 +/- 0.40 2.654% * 61.4878% (0.25 4.24 49.35) = 5.467% kept QB PHE 55 - HB3 PRO 52 4.69 +/- 0.14 18.323% * 0.6120% (0.53 0.02 0.02) = 0.376% T HD2 ARG+ 54 - HB3 PRO 52 8.95 +/- 0.81 0.555% * 0.2302% (0.20 0.02 0.02) = 0.004% HB2 PHE 59 - HB3 PRO 52 12.15 +/- 0.55 0.064% * 0.9314% (0.80 0.02 0.02) = 0.002% HD3 PRO 93 - QB LYS+ 81 13.35 +/- 0.61 0.036% * 0.0549% (0.05 0.02 0.02) = 0.000% QB PHE 55 - QB LYS+ 81 17.52 +/- 0.64 0.007% * 0.0702% (0.06 0.02 0.02) = 0.000% HB3 CYS 53 - QB LYS+ 81 15.92 +/- 0.66 0.013% * 0.0333% (0.03 0.02 0.02) = 0.000% T HD3 PRO 68 - HB3 PRO 52 25.51 +/- 0.66 0.001% * 0.5215% (0.45 0.02 0.02) = 0.000% HB2 PHE 59 - QB LYS+ 81 20.63 +/- 0.71 0.002% * 0.1068% (0.09 0.02 0.02) = 0.000% T HD2 ARG+ 54 - QB LYS+ 81 22.25 +/- 0.80 0.002% * 0.0264% (0.02 0.02 0.02) = 0.000% HD3 PRO 68 - QB LYS+ 81 26.91 +/- 0.65 0.001% * 0.0598% (0.05 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 2633 (1.45, 2.63, 32.81 ppm): 26 chemical-shift based assignments, quality = 0.277, support = 0.0199, residual support = 0.0199: QB ALA 110 - HB2 PRO 52 2.84 +/- 0.38 99.527% * 2.7932% (0.28 0.02 0.02) = 99.448% kept HB3 LEU 115 - HB2 PRO 52 10.44 +/- 0.53 0.050% * 8.3913% (0.84 0.02 0.02) = 0.151% HG LEU 73 - HG2 MET 96 10.22 +/- 0.95 0.087% * 2.8481% (0.28 0.02 0.02) = 0.088% HG LEU 40 - HG2 MET 96 9.61 +/- 0.73 0.098% * 2.4650% (0.25 0.02 0.02) = 0.087% HG2 LYS+ 102 - HG2 MET 96 11.17 +/- 1.05 0.061% * 2.9446% (0.29 0.02 0.02) = 0.064% QB ALA 61 - HB2 PRO 52 11.42 +/- 0.37 0.031% * 4.8900% (0.49 0.02 0.02) = 0.055% HG LEU 115 - HB2 PRO 52 11.20 +/- 0.62 0.032% * 2.7932% (0.28 0.02 0.02) = 0.032% HB3 LEU 115 - HG2 MET 96 12.52 +/- 0.84 0.021% * 2.4650% (0.25 0.02 0.02) = 0.018% QG LYS+ 66 - HB2 PRO 52 17.84 +/- 0.74 0.002% * 8.3913% (0.84 0.02 0.02) = 0.006% HG LEU 80 - HG2 MET 96 12.51 +/- 1.31 0.018% * 0.9109% (0.09 0.02 0.02) = 0.006% QB ALA 110 - HG2 MET 96 12.67 +/- 0.48 0.019% * 0.8205% (0.08 0.02 0.02) = 0.006% HB3 LEU 67 - HG2 MET 96 14.73 +/- 1.02 0.008% * 1.9091% (0.19 0.02 0.02) = 0.005% HG LEU 67 - HG2 MET 96 15.38 +/- 1.74 0.007% * 2.1430% (0.21 0.02 0.02) = 0.005% HG LEU 73 - HB2 PRO 52 19.26 +/- 0.32 0.001% * 9.6953% (0.97 0.02 0.02) = 0.005% QB ALA 61 - HG2 MET 96 14.53 +/- 0.42 0.008% * 1.4365% (0.14 0.02 0.02) = 0.004% QG LYS+ 66 - HG2 MET 96 16.80 +/- 0.71 0.003% * 2.4650% (0.25 0.02 0.02) = 0.003% QB ALA 120 - HB2 PRO 52 17.07 +/- 0.38 0.003% * 2.7932% (0.28 0.02 0.02) = 0.003% HG LEU 115 - HG2 MET 96 14.50 +/- 0.90 0.009% * 0.8205% (0.08 0.02 0.02) = 0.003% HG LEU 80 - HB2 PRO 52 18.01 +/- 0.90 0.002% * 3.1007% (0.31 0.02 0.02) = 0.002% QB ALA 120 - HG2 MET 96 14.84 +/- 0.55 0.007% * 0.8205% (0.08 0.02 0.02) = 0.002% HG LEU 40 - HB2 PRO 52 21.52 +/- 0.95 0.001% * 8.3913% (0.84 0.02 0.02) = 0.002% HG LEU 67 - HB2 PRO 52 21.64 +/- 1.21 0.001% * 7.2951% (0.73 0.02 0.02) = 0.002% HB3 LEU 67 - HB2 PRO 52 21.78 +/- 0.42 0.001% * 6.4990% (0.65 0.02 0.02) = 0.001% HG12 ILE 19 - HG2 MET 96 16.15 +/- 0.83 0.004% * 0.6570% (0.07 0.02 0.02) = 0.001% HG2 LYS+ 102 - HB2 PRO 52 27.40 +/- 1.25 0.000% * 10.0239% (1.00 0.02 0.02) = 0.001% HG12 ILE 19 - HB2 PRO 52 22.03 +/- 0.66 0.001% * 2.2366% (0.22 0.02 0.02) = 0.001% Distance limit 3.16 A violated in 1 structures by 0.05 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 = 0.653, support = 0.0195, residual support = 3.95: HB3 PRO 93 - HD2 PRO 52 7.31 +/- 0.48 85.952% * 7.1341% (0.65 0.02 4.69) = 84.101% kept QB ALA 84 - HD2 PRO 52 11.73 +/- 0.37 5.428% * 7.5752% (0.69 0.02 0.02) = 5.639% kept HB3 ASP- 44 - HD2 PRO 52 12.82 +/- 0.67 2.984% * 10.8097% (0.98 0.02 0.02) = 4.424% kept HG2 LYS+ 111 - HD2 PRO 52 13.52 +/- 1.17 2.527% * 9.2114% (0.84 0.02 0.02) = 3.192% kept HB3 LEU 80 - HD2 PRO 52 16.33 +/- 1.13 0.754% * 10.8097% (0.98 0.02 0.02) = 1.118% HB2 LEU 63 - HD2 PRO 52 17.14 +/- 0.60 0.518% * 11.0280% (1.00 0.02 0.02) = 0.784% T QB ALA 88 - HD2 PRO 52 14.69 +/- 0.42 1.362% * 1.9314% (0.18 0.02 0.02) = 0.361% HG LEU 98 - HD2 PRO 52 21.20 +/- 0.41 0.148% * 8.8306% (0.80 0.02 0.02) = 0.179% HB2 LEU 31 - HD2 PRO 52 25.73 +/- 0.65 0.047% * 9.8903% (0.90 0.02 0.02) = 0.064% QB ALA 124 - HD2 PRO 52 25.76 +/- 0.63 0.046% * 9.8903% (0.90 0.02 0.02) = 0.063% T HG3 LYS+ 106 - HD2 PRO 52 20.30 +/- 0.95 0.198% * 1.7016% (0.15 0.02 0.02) = 0.046% HG2 LYS+ 99 - HD2 PRO 52 28.31 +/- 0.65 0.026% * 6.2436% (0.57 0.02 0.02) = 0.022% HG2 LYS+ 38 - HD2 PRO 52 33.19 +/- 0.73 0.010% * 4.9442% (0.45 0.02 0.02) = 0.007% Distance limit 3.64 A violated in 20 structures by 3.52 A, eliminated. Peak unassigned. Peak 2635 (3.99, 3.84, 51.93 ppm): 13 chemical-shift based assignments, quality = 0.801, support = 7.8, residual support = 196.7: O T HD2 PRO 52 - HD3 PRO 52 1.75 +/- 0.00 99.990% * 98.0219% (0.80 7.80 196.74) = 100.000% kept T HA SER 48 - HD3 PRO 52 8.36 +/- 0.51 0.009% * 0.3113% (0.99 0.02 0.02) = 0.000% HA ALA 88 - HD3 PRO 52 17.26 +/- 0.49 0.000% * 0.3031% (0.97 0.02 0.02) = 0.000% HA VAL 18 - HD3 PRO 52 19.28 +/- 1.04 0.000% * 0.2032% (0.65 0.02 0.02) = 0.000% QB SER 85 - HD3 PRO 52 16.47 +/- 0.53 0.000% * 0.0550% (0.18 0.02 0.02) = 0.000% T HB2 SER 82 - HD3 PRO 52 21.46 +/- 0.69 0.000% * 0.2280% (0.73 0.02 0.02) = 0.000% HA GLN 116 - HD3 PRO 52 18.52 +/- 0.56 0.000% * 0.0621% (0.20 0.02 0.02) = 0.000% HA LYS+ 65 - HD3 PRO 52 22.62 +/- 0.84 0.000% * 0.0699% (0.22 0.02 0.02) = 0.000% HA GLN 32 - HD3 PRO 52 30.46 +/- 0.84 0.000% * 0.2971% (0.95 0.02 0.02) = 0.000% HA GLU- 29 - HD3 PRO 52 28.37 +/- 0.84 0.000% * 0.1905% (0.61 0.02 0.02) = 0.000% T HA VAL 70 - HD3 PRO 52 26.19 +/- 0.73 0.000% * 0.0621% (0.20 0.02 0.02) = 0.000% HA2 GLY 16 - HD3 PRO 52 26.03 +/- 1.08 0.000% * 0.0550% (0.18 0.02 0.02) = 0.000% HA LYS+ 33 - HD3 PRO 52 31.12 +/- 0.85 0.000% * 0.1408% (0.45 0.02 0.02) = 0.000% Distance limit 2.47 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 = 7.8, residual support = 196.7: O T HD3 PRO 52 - HD2 PRO 52 1.75 +/- 0.00 99.754% * 98.7144% (0.87 7.80 196.74) = 100.000% kept HB2 CYS 53 - HD2 PRO 52 5.21 +/- 0.72 0.245% * 0.1096% (0.38 0.02 49.35) = 0.000% HA ILE 89 - HD2 PRO 52 12.95 +/- 0.47 0.001% * 0.1309% (0.45 0.02 0.02) = 0.000% T HB3 SER 82 - HD2 PRO 52 20.43 +/- 0.53 0.000% * 0.2695% (0.92 0.02 0.02) = 0.000% HB THR 118 - HD2 PRO 52 17.47 +/- 0.41 0.000% * 0.0450% (0.15 0.02 0.02) = 0.000% HA GLN 30 - HD2 PRO 52 25.71 +/- 0.75 0.000% * 0.2338% (0.80 0.02 0.02) = 0.000% QB SER 13 - HD2 PRO 52 27.19 +/- 1.11 0.000% * 0.1889% (0.65 0.02 0.02) = 0.000% HB THR 39 - HD2 PRO 52 27.19 +/- 0.53 0.000% * 0.1771% (0.61 0.02 0.02) = 0.000% HB3 SER 37 - HD2 PRO 52 29.74 +/- 0.67 0.000% * 0.1309% (0.45 0.02 0.02) = 0.000% Distance limit 2.55 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 = 16.2: O HA1 GLY 51 - HD3 PRO 52 2.72 +/- 0.35 99.815% * 95.5623% (0.76 3.95 16.20) = 99.999% kept HB THR 77 - HD3 PRO 52 9.33 +/- 0.40 0.094% * 0.5680% (0.90 0.02 0.02) = 0.001% HA ALA 57 - HD3 PRO 52 10.41 +/- 0.68 0.069% * 0.2840% (0.45 0.02 0.02) = 0.000% HA ASP- 44 - HD3 PRO 52 13.16 +/- 0.55 0.014% * 0.5290% (0.84 0.02 0.02) = 0.000% HA GLU- 79 - HD3 PRO 52 15.49 +/- 0.79 0.005% * 0.5847% (0.92 0.02 0.02) = 0.000% HA SER 85 - HD3 PRO 52 17.11 +/- 0.47 0.002% * 0.5680% (0.90 0.02 0.02) = 0.000% T HA ILE 103 - HD3 PRO 52 23.87 +/- 0.46 0.000% * 0.6112% (0.97 0.02 0.02) = 0.000% HA ASP- 86 - HD3 PRO 52 21.22 +/- 0.42 0.001% * 0.1109% (0.18 0.02 0.02) = 0.000% T HA THR 39 - HD3 PRO 52 29.37 +/- 0.77 0.000% * 0.5494% (0.87 0.02 0.02) = 0.000% HA MET 11 - HD3 PRO 52 36.55 +/- 2.39 0.000% * 0.5072% (0.80 0.02 0.02) = 0.000% HA ALA 12 - HD3 PRO 52 33.36 +/- 2.22 0.000% * 0.1253% (0.20 0.02 0.02) = 0.000% Distance limit 3.60 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 = 5.45, residual support = 16.2: O HA1 GLY 51 - HD2 PRO 52 3.21 +/- 0.30 99.712% * 92.5532% (0.34 5.45 16.20) = 99.997% kept HB THR 77 - HD2 PRO 52 9.10 +/- 0.44 0.231% * 0.9601% (0.97 0.02 0.02) = 0.002% HA ASP- 44 - HD2 PRO 52 12.38 +/- 0.56 0.038% * 0.9861% (0.99 0.02 0.02) = 0.000% HA GLU- 79 - HD2 PRO 52 15.08 +/- 0.60 0.011% * 0.5234% (0.53 0.02 0.02) = 0.000% T HA SER 85 - HD2 PRO 52 16.99 +/- 0.46 0.005% * 0.9601% (0.97 0.02 0.02) = 0.000% HA ASP- 86 - HD2 PRO 52 21.00 +/- 0.42 0.001% * 0.5234% (0.53 0.02 0.02) = 0.000% T HA ILE 103 - HD2 PRO 52 23.32 +/- 0.42 0.001% * 0.8922% (0.90 0.02 0.02) = 0.000% HA GLU- 14 - HD2 PRO 52 26.77 +/- 1.09 0.000% * 0.4460% (0.45 0.02 0.02) = 0.000% T HA THR 39 - HD2 PRO 52 28.52 +/- 0.51 0.000% * 0.4460% (0.45 0.02 0.02) = 0.000% HA LEU 104 - HD2 PRO 52 25.46 +/- 0.47 0.000% * 0.1535% (0.15 0.02 0.02) = 0.000% HA ALA 12 - HD2 PRO 52 32.32 +/- 1.91 0.000% * 0.5632% (0.57 0.02 0.02) = 0.000% HA MET 11 - HD2 PRO 52 35.53 +/- 2.19 0.000% * 0.9927% (1.00 0.02 0.02) = 0.000% Distance limit 3.55 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 = 196.7: O HG2 PRO 52 - HD3 PRO 52 2.41 +/- 0.23 99.097% * 98.9770% (0.90 6.60 196.74) = 99.999% kept HG2 MET 92 - HD3 PRO 52 5.56 +/- 0.74 0.893% * 0.1256% (0.38 0.02 0.02) = 0.001% HB2 GLU- 79 - HD3 PRO 52 14.62 +/- 0.94 0.003% * 0.1760% (0.53 0.02 0.02) = 0.000% QG GLU- 114 - HD3 PRO 52 13.74 +/- 0.56 0.004% * 0.1500% (0.45 0.02 0.02) = 0.000% HB2 PRO 58 - HD3 PRO 52 14.76 +/- 0.62 0.003% * 0.1141% (0.34 0.02 0.02) = 0.000% HG3 GLU- 25 - HD3 PRO 52 28.19 +/- 0.81 0.000% * 0.3316% (0.99 0.02 0.02) = 0.000% HG3 GLU- 36 - HD3 PRO 52 34.83 +/- 1.01 0.000% * 0.1256% (0.38 0.02 0.02) = 0.000% Distance limit 3.34 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 = 5.63, residual support = 196.7: O HG3 PRO 52 - HD3 PRO 52 2.79 +/- 0.24 99.520% * 98.5249% (0.97 5.63 196.74) = 100.000% kept T HB2 PRO 93 - HD3 PRO 52 6.83 +/- 0.59 0.471% * 0.0718% (0.20 0.02 4.69) = 0.000% HG2 PRO 58 - HD3 PRO 52 13.56 +/- 0.57 0.008% * 0.3500% (0.97 0.02 0.02) = 0.000% HB2 GLU- 14 - HD3 PRO 52 27.19 +/- 2.11 0.000% * 0.3348% (0.92 0.02 0.02) = 0.000% HB VAL 24 - HD3 PRO 52 22.40 +/- 1.12 0.000% * 0.0904% (0.25 0.02 0.02) = 0.000% HB2 PRO 68 - HD3 PRO 52 28.50 +/- 1.48 0.000% * 0.1908% (0.53 0.02 0.02) = 0.000% QB GLN 32 - HD3 PRO 52 27.43 +/- 0.76 0.000% * 0.1119% (0.31 0.02 0.02) = 0.000% HG2 MET 11 - HD3 PRO 52 36.94 +/- 2.75 0.000% * 0.3253% (0.90 0.02 0.02) = 0.000% Distance limit 3.31 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 = 6.6, residual support = 196.7: O HB3 PRO 52 - HD3 PRO 52 3.63 +/- 0.20 96.720% * 95.7818% (0.57 6.60 196.74) = 99.987% kept HG2 ARG+ 54 - HD3 PRO 52 7.08 +/- 0.37 2.100% * 0.4852% (0.95 0.02 0.02) = 0.011% HB ILE 56 - HD3 PRO 52 8.06 +/- 0.55 1.073% * 0.1279% (0.25 0.02 0.02) = 0.001% HB3 GLN 90 - HD3 PRO 52 12.68 +/- 0.60 0.058% * 0.3920% (0.76 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 PRO 52 14.58 +/- 0.73 0.028% * 0.3523% (0.69 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 PRO 52 16.63 +/- 0.46 0.011% * 0.3318% (0.65 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 PRO 52 21.23 +/- 0.42 0.003% * 0.4735% (0.92 0.02 0.02) = 0.000% HB ILE 103 - HD3 PRO 52 24.38 +/- 0.40 0.001% * 0.4950% (0.97 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 PRO 52 26.01 +/- 0.79 0.001% * 0.4284% (0.84 0.02 0.02) = 0.000% HG LEU 123 - HD3 PRO 52 25.14 +/- 1.06 0.001% * 0.2904% (0.57 0.02 0.02) = 0.000% HG12 ILE 103 - HD3 PRO 52 23.17 +/- 0.45 0.002% * 0.1583% (0.31 0.02 0.02) = 0.000% HG3 PRO 68 - HD3 PRO 52 28.82 +/- 0.95 0.000% * 0.5028% (0.98 0.02 0.02) = 0.000% HB VAL 41 - HD3 PRO 52 23.55 +/- 0.80 0.001% * 0.1015% (0.20 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 PRO 52 33.30 +/- 0.82 0.000% * 0.0791% (0.15 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.01 A, kept. Peak 2642 (8.10, 3.84, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 6.07, residual support = 49.4: HN CYS 53 - HD3 PRO 52 3.38 +/- 0.55 99.990% * 99.2988% (0.61 6.07 49.35) = 100.000% kept HN LEU 80 - HD3 PRO 52 16.74 +/- 1.24 0.008% * 0.2024% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD3 PRO 52 23.91 +/- 0.84 0.001% * 0.3489% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD3 PRO 52 27.91 +/- 0.80 0.000% * 0.1500% (0.28 0.02 0.02) = 0.000% Distance limit 4.17 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 = 16.2: HN GLY 51 - HD3 PRO 52 2.38 +/- 0.17 99.999% * 99.5263% (0.92 3.95 16.20) = 100.000% kept HN VAL 107 - HD3 PRO 52 16.18 +/- 0.44 0.001% * 0.4737% (0.87 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.00 A, kept. Peak 2644 (7.85, 3.98, 51.93 ppm): 6 chemical-shift based assignments, quality = 0.626, support = 0.02, residual support = 0.02: HN ARG+ 54 - HD2 PRO 52 4.76 +/- 0.30 85.208% * 16.5352% (0.61 0.02 0.02) = 82.797% kept HN PHE 55 - HD2 PRO 52 6.39 +/- 0.24 14.690% * 19.7962% (0.73 0.02 0.02) = 17.090% kept HN ASP- 62 - HD2 PRO 52 15.89 +/- 0.68 0.062% * 25.1660% (0.92 0.02 0.02) = 0.092% HN ALA 88 - HD2 PRO 52 17.70 +/- 0.40 0.034% * 6.7978% (0.25 0.02 0.02) = 0.013% HN LEU 31 - HD2 PRO 52 24.72 +/- 0.65 0.004% * 26.3097% (0.97 0.02 0.02) = 0.007% HN LYS+ 38 - HD2 PRO 52 31.30 +/- 0.62 0.001% * 5.3951% (0.20 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 20 structures by 0.96 A, eliminated. Peak unassigned. Peak 2645 (8.10, 3.98, 51.93 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 7.18, residual support = 49.4: HN CYS 53 - HD2 PRO 52 2.56 +/- 0.55 99.996% * 99.4061% (0.61 7.18 49.35) = 100.000% kept HN LEU 80 - HD2 PRO 52 16.22 +/- 0.96 0.004% * 0.1714% (0.38 0.02 0.02) = 0.000% HN THR 26 - HD2 PRO 52 23.18 +/- 0.66 0.000% * 0.2955% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HD2 PRO 52 27.06 +/- 0.64 0.000% * 0.1270% (0.28 0.02 0.02) = 0.000% Distance limit 3.99 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 = 8.13: QB CYS 50 - HB3 CYS 53 2.14 +/- 0.51 99.845% * 96.8478% (0.92 1.50 8.13) = 99.998% kept QE LYS+ 74 - HB3 CYS 53 8.16 +/- 0.73 0.146% * 1.3233% (0.95 0.02 0.02) = 0.002% HB3 ASP- 78 - HB3 CYS 53 11.63 +/- 0.77 0.006% * 0.7920% (0.57 0.02 0.02) = 0.000% HB2 PHE 72 - HB3 CYS 53 15.95 +/- 0.68 0.002% * 0.2450% (0.18 0.02 0.02) = 0.000% HB3 ASN 69 - HB3 CYS 53 26.36 +/- 0.69 0.000% * 0.7920% (0.57 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 2648 (2.80, 3.83, 34.62 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 8.13: T QB CYS 50 - HB2 CYS 53 2.81 +/- 0.30 99.799% * 96.3763% (0.92 1.50 8.13) = 99.998% kept QE LYS+ 74 - HB2 CYS 53 8.34 +/- 0.67 0.184% * 1.2484% (0.90 0.02 0.02) = 0.002% HB3 ASP- 78 - HB2 CYS 53 12.63 +/- 0.56 0.013% * 0.2438% (0.18 0.02 0.02) = 0.000% HB2 PHE 72 - HB2 CYS 53 15.90 +/- 0.64 0.004% * 0.7881% (0.57 0.02 0.02) = 0.000% HB3 ASN 69 - HB2 CYS 53 26.16 +/- 0.47 0.000% * 1.3434% (0.97 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 2650 (1.26, 4.17, 63.73 ppm): 10 chemical-shift based assignments, quality = 0.945, support = 0.02, residual support = 0.02: T QG2 ILE 56 - HA CYS 53 2.64 +/- 0.24 99.921% * 14.3765% (0.95 0.02 0.02) = 99.949% kept QB ALA 91 - HA CYS 53 10.39 +/- 0.73 0.037% * 13.6298% (0.90 0.02 0.02) = 0.035% HG2 LYS+ 74 - HA CYS 53 10.10 +/- 0.56 0.038% * 5.1841% (0.34 0.02 0.02) = 0.014% QB ALA 34 - HA CYS 53 19.33 +/- 0.27 0.001% * 12.1694% (0.80 0.02 0.02) = 0.001% QG2 THR 39 - HA CYS 53 19.73 +/- 0.42 0.001% * 13.6298% (0.90 0.02 0.02) = 0.001% T HG13 ILE 19 - HA CYS 53 18.47 +/- 0.59 0.001% * 8.6043% (0.57 0.02 0.02) = 0.001% QG2 THR 23 - HA CYS 53 18.15 +/- 0.62 0.001% * 6.8136% (0.45 0.02 0.02) = 0.000% T HG LEU 71 - HA CYS 53 21.29 +/- 0.91 0.000% * 4.6908% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 99 - HA CYS 53 25.02 +/- 0.83 0.000% * 5.7039% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 38 - HA CYS 53 30.68 +/- 0.59 0.000% * 15.1978% (1.00 0.02 0.02) = 0.000% Distance limit 3.30 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 = 4.93, residual support = 41.7: O HN CYS 53 - HA CYS 53 2.70 +/- 0.01 99.998% * 99.1374% (0.61 4.93 41.71) = 100.000% kept HN LEU 80 - HA CYS 53 17.38 +/- 1.05 0.002% * 0.2490% (0.38 0.02 0.02) = 0.000% HN THR 26 - HA CYS 53 22.81 +/- 0.46 0.000% * 0.4292% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HA CYS 53 24.60 +/- 0.38 0.000% * 0.1845% (0.28 0.02 0.02) = 0.000% Distance limit 3.73 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 = 5.04, residual support = 41.7: O HN CYS 53 - HB2 CYS 53 3.02 +/- 0.40 99.996% * 99.1567% (0.61 5.04 41.71) = 100.000% kept HN LEU 80 - HB2 CYS 53 17.41 +/- 1.19 0.003% * 0.2434% (0.38 0.02 0.02) = 0.000% HN THR 26 - HB2 CYS 53 22.84 +/- 0.61 0.001% * 0.4196% (0.65 0.02 0.02) = 0.000% HN ALA 34 - HB2 CYS 53 25.52 +/- 0.51 0.000% * 0.1803% (0.28 0.02 0.02) = 0.000% Distance limit 4.07 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 = 5.2, residual support = 31.1: HN ARG+ 54 - HB2 CYS 53 3.36 +/- 0.08 93.138% * 98.9278% (0.97 5.20 31.15) = 99.991% kept HN PHE 55 - HB2 CYS 53 5.21 +/- 0.17 6.814% * 0.1218% (0.31 0.02 0.02) = 0.009% HN ASP- 62 - HB2 CYS 53 11.97 +/- 0.41 0.047% * 0.3732% (0.95 0.02 0.02) = 0.000% HN LEU 31 - HB2 CYS 53 23.83 +/- 0.64 0.001% * 0.3538% (0.90 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 CYS 53 29.64 +/- 0.40 0.000% * 0.2234% (0.57 0.02 0.02) = 0.000% Distance limit 3.93 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 = 5.15, residual support = 31.2: HN ARG+ 54 - HB3 CYS 53 3.63 +/- 0.08 99.937% * 99.1396% (0.87 5.15 31.15) = 100.000% kept HN ASP- 62 - HB3 CYS 53 12.53 +/- 0.59 0.061% * 0.2334% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 CYS 53 23.36 +/- 0.55 0.001% * 0.1989% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 CYS 53 29.42 +/- 0.35 0.000% * 0.4281% (0.97 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.00 A, kept. Peak 2655 (1.61, 3.34, 43.59 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.59, residual support = 159.8: O T HG3 ARG+ 54 - HD2 ARG+ 54 2.61 +/- 0.23 99.731% * 99.3429% (0.87 4.59 159.82) = 100.000% kept QB ALA 57 - HD2 ARG+ 54 7.58 +/- 0.61 0.267% * 0.0987% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 ARG+ 54 17.14 +/- 0.84 0.002% * 0.1111% (0.22 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 ARG+ 54 25.69 +/- 1.30 0.000% * 0.2236% (0.45 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 ARG+ 54 29.89 +/- 1.50 0.000% * 0.2236% (0.45 0.02 0.02) = 0.000% Distance limit 3.44 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 = 3.54, residual support = 159.8: O T HD2 ARG+ 54 - HD3 ARG+ 54 1.75 +/- 0.00 99.912% * 98.2667% (0.87 3.54 159.82) = 100.000% kept QB PHE 55 - HD3 ARG+ 54 6.52 +/- 0.83 0.069% * 0.3114% (0.49 0.02 2.62) = 0.000% HB3 CYS 53 - HD3 ARG+ 54 7.52 +/- 0.38 0.017% * 0.5122% (0.80 0.02 31.15) = 0.000% HD3 PRO 93 - HD3 ARG+ 54 11.30 +/- 1.03 0.002% * 0.3880% (0.61 0.02 0.02) = 0.000% HB2 PHE 59 - HD3 ARG+ 54 13.82 +/- 0.98 0.000% * 0.1595% (0.25 0.02 0.02) = 0.000% HD3 PRO 68 - HD3 ARG+ 54 25.59 +/- 1.33 0.000% * 0.3622% (0.57 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 = 3.54, residual support = 159.8: O T HD3 ARG+ 54 - HD2 ARG+ 54 1.75 +/- 0.00 100.000% * 99.5115% (1.00 3.54 159.82) = 100.000% kept HB3 HIS 22 - HD2 ARG+ 54 24.58 +/- 1.16 0.000% * 0.4885% (0.87 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 = 159.8: O T HG3 ARG+ 54 - HD3 ARG+ 54 2.84 +/- 0.26 99.358% * 99.1953% (0.87 3.74 159.82) = 99.999% kept QB ALA 57 - HD3 ARG+ 54 7.21 +/- 0.87 0.639% * 0.1209% (0.20 0.02 0.02) = 0.001% HD3 LYS+ 111 - HD3 ARG+ 54 17.48 +/- 1.26 0.002% * 0.1360% (0.22 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 ARG+ 54 25.70 +/- 1.31 0.000% * 0.2739% (0.45 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 ARG+ 54 29.33 +/- 1.42 0.000% * 0.2739% (0.45 0.02 0.02) = 0.000% Distance limit 3.38 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 = 4.03, residual support = 159.8: O T HG2 ARG+ 54 - HD3 ARG+ 54 2.53 +/- 0.17 99.951% * 92.3852% (0.49 4.03 159.82) = 100.000% kept HB ILE 56 - HD3 ARG+ 54 9.88 +/- 0.78 0.034% * 0.9328% (0.99 0.02 0.02) = 0.000% HB3 PRO 58 - HD3 ARG+ 54 12.23 +/- 1.27 0.010% * 0.3869% (0.41 0.02 0.02) = 0.000% HB2 MET 92 - HD3 ARG+ 54 14.79 +/- 1.56 0.003% * 0.5708% (0.61 0.02 0.02) = 0.000% QB LYS+ 106 - HD3 ARG+ 54 21.07 +/- 1.02 0.000% * 0.7861% (0.84 0.02 0.02) = 0.000% HB3 GLN 90 - HD3 ARG+ 54 21.05 +/- 1.28 0.000% * 0.6834% (0.73 0.02 0.02) = 0.000% QB LYS+ 81 - HD3 ARG+ 54 21.85 +/- 0.85 0.000% * 0.7536% (0.80 0.02 0.02) = 0.000% HB3 ASP- 105 - HD3 ARG+ 54 24.23 +/- 0.89 0.000% * 0.4952% (0.53 0.02 0.02) = 0.000% HB3 GLN 30 - HD3 ARG+ 54 28.02 +/- 0.97 0.000% * 0.7193% (0.76 0.02 0.02) = 0.000% QB LYS+ 33 - HD3 ARG+ 54 29.01 +/- 0.95 0.000% * 0.6088% (0.65 0.02 0.02) = 0.000% T HG3 PRO 68 - HD3 ARG+ 54 28.11 +/- 1.34 0.000% * 0.3869% (0.41 0.02 0.02) = 0.000% HB ILE 103 - HD3 ARG+ 54 29.50 +/- 1.03 0.000% * 0.4220% (0.45 0.02 0.02) = 0.000% HB3 LYS+ 38 - HD3 ARG+ 54 36.10 +/- 1.06 0.000% * 0.8688% (0.92 0.02 0.02) = 0.000% Distance limit 3.51 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 = 4.09, residual support = 159.8: O HB2 ARG+ 54 - HD3 ARG+ 54 3.04 +/- 0.49 99.944% * 95.6214% (0.73 4.09 159.82) = 100.000% kept HB2 PRO 93 - HD3 ARG+ 54 11.80 +/- 0.82 0.043% * 0.2649% (0.41 0.02 0.02) = 0.000% HB ILE 119 - HD3 ARG+ 54 19.19 +/- 1.06 0.002% * 0.6217% (0.97 0.02 0.02) = 0.000% HB2 LYS+ 111 - HD3 ARG+ 54 16.46 +/- 1.18 0.006% * 0.2198% (0.34 0.02 0.02) = 0.000% HB VAL 108 - HD3 ARG+ 54 19.20 +/- 1.11 0.002% * 0.5159% (0.80 0.02 0.02) = 0.000% HB2 GLN 17 - HD3 ARG+ 54 20.96 +/- 1.77 0.001% * 0.1791% (0.28 0.02 0.02) = 0.000% HG3 GLN 30 - HD3 ARG+ 54 28.21 +/- 1.05 0.000% * 0.6217% (0.97 0.02 0.02) = 0.000% HB2 GLN 30 - HD3 ARG+ 54 28.20 +/- 1.02 0.000% * 0.6217% (0.97 0.02 0.02) = 0.000% HB3 PRO 68 - HD3 ARG+ 54 27.60 +/- 1.69 0.000% * 0.4168% (0.65 0.02 0.02) = 0.000% QB GLU- 15 - HD3 ARG+ 54 25.42 +/- 1.35 0.000% * 0.1791% (0.28 0.02 0.02) = 0.000% HB3 GLU- 100 - HD3 ARG+ 54 35.84 +/- 1.17 0.000% * 0.6385% (0.99 0.02 0.02) = 0.000% HB3 GLU- 25 - HD3 ARG+ 54 32.08 +/- 0.84 0.000% * 0.0994% (0.15 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 2661 (1.86, 1.60, 27.63 ppm): 14 chemical-shift based assignments, quality = 0.923, support = 5.12, residual support = 159.8: O T HG2 ARG+ 54 - HG3 ARG+ 54 1.75 +/- 0.00 99.982% * 96.4465% (0.92 5.12 159.82) = 100.000% kept HB ILE 56 - HG3 ARG+ 54 9.29 +/- 0.40 0.005% * 0.2640% (0.65 0.02 0.02) = 0.000% HB3 PRO 52 - HG3 ARG+ 54 8.02 +/- 0.57 0.012% * 0.0807% (0.20 0.02 0.02) = 0.000% HB2 MET 92 - HG3 ARG+ 54 13.80 +/- 0.83 0.000% * 0.0807% (0.20 0.02 0.02) = 0.000% HB3 GLN 90 - HG3 ARG+ 54 19.96 +/- 0.67 0.000% * 0.4080% (1.00 0.02 0.02) = 0.000% QB LYS+ 106 - HG3 ARG+ 54 20.48 +/- 0.63 0.000% * 0.4000% (0.98 0.02 0.02) = 0.000% QB LYS+ 81 - HG3 ARG+ 54 20.87 +/- 0.66 0.000% * 0.4044% (0.99 0.02 0.02) = 0.000% HB3 ASP- 105 - HG3 ARG+ 54 23.82 +/- 0.73 0.000% * 0.3860% (0.95 0.02 0.02) = 0.000% T QB LYS+ 33 - HG3 ARG+ 54 28.60 +/- 0.60 0.000% * 0.4044% (0.99 0.02 0.02) = 0.000% T HG3 PRO 68 - HG3 ARG+ 54 28.21 +/- 1.01 0.000% * 0.3539% (0.87 0.02 0.02) = 0.000% HB ILE 103 - HG3 ARG+ 54 28.86 +/- 0.73 0.000% * 0.3659% (0.90 0.02 0.02) = 0.000% T HG LEU 123 - HG3 ARG+ 54 23.83 +/- 1.02 0.000% * 0.0807% (0.20 0.02 0.02) = 0.000% HB3 GLN 30 - HG3 ARG+ 54 27.42 +/- 0.59 0.000% * 0.1259% (0.31 0.02 0.02) = 0.000% HB3 LYS+ 38 - HG3 ARG+ 54 35.76 +/- 0.58 0.000% * 0.1986% (0.49 0.02 0.02) = 0.000% Distance limit 2.56 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 = 5.18, residual support = 159.8: O HB2 ARG+ 54 - HG3 ARG+ 54 2.66 +/- 0.10 99.992% * 91.8093% (0.31 5.18 159.82) = 100.000% kept HB2 LYS+ 111 - HG3 ARG+ 54 16.00 +/- 0.93 0.003% * 0.8780% (0.76 0.02 0.02) = 0.000% HB ILE 119 - HG3 ARG+ 54 19.22 +/- 0.87 0.001% * 0.6968% (0.61 0.02 0.02) = 0.000% QB GLU- 114 - HG3 ARG+ 54 17.24 +/- 1.25 0.002% * 0.2274% (0.20 0.02 0.02) = 0.000% HB VAL 108 - HG3 ARG+ 54 18.54 +/- 0.80 0.001% * 0.4312% (0.38 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 ARG+ 54 20.86 +/- 1.31 0.000% * 0.7892% (0.69 0.02 0.02) = 0.000% QB GLU- 15 - HG3 ARG+ 54 25.32 +/- 1.04 0.000% * 0.7892% (0.69 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 ARG+ 54 27.69 +/- 1.24 0.000% * 1.1261% (0.98 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 ARG+ 54 27.69 +/- 0.83 0.000% * 1.0303% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 ARG+ 54 27.68 +/- 0.64 0.000% * 0.6968% (0.61 0.02 0.02) = 0.000% HB ILE 19 - HG3 ARG+ 54 23.11 +/- 0.60 0.000% * 0.1773% (0.15 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 ARG+ 54 31.26 +/- 0.54 0.000% * 0.5592% (0.49 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 ARG+ 54 35.35 +/- 0.91 0.000% * 0.7892% (0.69 0.02 0.02) = 0.000% Distance limit 3.27 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 = 4.98, residual support = 159.8: O HA ARG+ 54 - HG3 ARG+ 54 3.10 +/- 0.64 99.989% * 98.2986% (1.00 4.98 159.82) = 100.000% kept HA LEU 115 - HG3 ARG+ 54 17.27 +/- 0.77 0.006% * 0.2395% (0.61 0.02 0.02) = 0.000% HA LYS+ 81 - HG3 ARG+ 54 22.12 +/- 0.54 0.001% * 0.2555% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HG3 ARG+ 54 19.89 +/- 1.06 0.003% * 0.0692% (0.18 0.02 0.02) = 0.000% HA ALA 124 - HG3 ARG+ 54 30.29 +/- 0.99 0.000% * 0.3871% (0.98 0.02 0.02) = 0.000% HA ASN 28 - HG3 ARG+ 54 29.96 +/- 0.53 0.000% * 0.2555% (0.65 0.02 0.02) = 0.000% HA ALA 34 - HG3 ARG+ 54 31.39 +/- 0.55 0.000% * 0.1771% (0.45 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 ARG+ 54 32.73 +/- 1.59 0.000% * 0.1098% (0.28 0.02 0.02) = 0.000% HA GLU- 36 - HG3 ARG+ 54 37.83 +/- 0.53 0.000% * 0.2078% (0.53 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.01 A, kept. Peak 2665 (3.26, 1.60, 27.63 ppm): 2 chemical-shift based assignments, quality = 0.764, support = 3.74, residual support = 159.8: O T HD3 ARG+ 54 - HG3 ARG+ 54 2.84 +/- 0.26 100.000% * 99.7134% (0.76 3.74 159.82) = 100.000% kept HB3 HIS 22 - HG3 ARG+ 54 23.05 +/- 1.16 0.000% * 0.2866% (0.41 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.867, support = 4.59, residual support = 159.8: O T HD2 ARG+ 54 - HG3 ARG+ 54 2.61 +/- 0.23 98.031% * 98.6577% (0.87 4.59 159.82) = 99.994% kept QB PHE 55 - HG3 ARG+ 54 6.09 +/- 0.56 1.490% * 0.2411% (0.49 0.02 2.62) = 0.004% HB3 CYS 53 - HG3 ARG+ 54 6.60 +/- 0.39 0.440% * 0.3967% (0.80 0.02 31.15) = 0.002% HD3 PRO 93 - HG3 ARG+ 54 10.30 +/- 0.56 0.033% * 0.3005% (0.61 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 ARG+ 54 13.68 +/- 0.64 0.005% * 0.1235% (0.25 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 ARG+ 54 25.69 +/- 0.96 0.000% * 0.2805% (0.57 0.02 0.02) = 0.000% Distance limit 3.36 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 = 6.38, residual support = 159.8: HN ARG+ 54 - HG3 ARG+ 54 3.74 +/- 0.14 99.977% * 99.3034% (0.87 6.38 159.82) = 100.000% kept HN ASP- 62 - HG3 ARG+ 54 15.45 +/- 0.76 0.022% * 0.1890% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HG3 ARG+ 54 29.58 +/- 0.60 0.000% * 0.1610% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 ARG+ 54 34.97 +/- 0.49 0.000% * 0.3466% (0.97 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 2668 (1.61, 1.86, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.867, support = 5.12, residual support = 159.8: O T HG3 ARG+ 54 - HG2 ARG+ 54 1.75 +/- 0.00 99.951% * 99.1518% (0.87 5.12 159.82) = 100.000% kept QB ALA 57 - HG2 ARG+ 54 6.31 +/- 0.18 0.047% * 0.0883% (0.20 0.02 0.02) = 0.000% T HB3 LEU 123 - HG3 PRO 68 12.62 +/- 2.06 0.002% * 0.0534% (0.12 0.02 0.02) = 0.000% T QD LYS+ 33 - HG3 PRO 68 14.33 +/- 1.81 0.000% * 0.0534% (0.12 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG2 ARG+ 54 16.93 +/- 1.11 0.000% * 0.0994% (0.22 0.02 0.02) = 0.000% QB ALA 57 - HG3 PRO 68 16.74 +/- 0.53 0.000% * 0.0236% (0.05 0.02 0.02) = 0.000% T HB3 LEU 123 - HG2 ARG+ 54 25.63 +/- 1.06 0.000% * 0.2001% (0.45 0.02 0.02) = 0.000% T QD LYS+ 33 - HG2 ARG+ 54 28.01 +/- 1.25 0.000% * 0.2001% (0.45 0.02 0.02) = 0.000% T HG3 ARG+ 54 - HG3 PRO 68 28.21 +/- 1.01 0.000% * 0.1033% (0.23 0.02 0.02) = 0.000% T HD3 LYS+ 111 - HG3 PRO 68 27.40 +/- 1.50 0.000% * 0.0265% (0.06 0.02 0.02) = 0.000% Distance limit 2.55 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 = 0.15, support = 3.07, residual support = 35.5: O HG2 PRO 68 - HG3 PRO 68 1.75 +/- 0.00 90.426% * 17.8479% (0.12 2.31 35.53) = 70.549% kept O HB3 PRO 68 - HG3 PRO 68 2.66 +/- 0.32 9.564% * 70.4468% (0.22 4.90 35.53) = 29.451% kept QB GLU- 15 - HG3 PRO 68 8.90 +/- 1.41 0.007% * 0.3438% (0.27 0.02 0.02) = 0.000% HB2 GLN 17 - HG3 PRO 68 12.46 +/- 1.73 0.001% * 0.3438% (0.27 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG2 ARG+ 54 15.89 +/- 1.05 0.000% * 1.2883% (1.00 0.02 0.02) = 0.000% QB GLU- 114 - HG2 ARG+ 54 17.01 +/- 1.38 0.000% * 0.7832% (0.61 0.02 0.02) = 0.000% HB2 GLN 17 - HG2 ARG+ 54 19.90 +/- 1.16 0.000% * 1.2883% (1.00 0.02 0.02) = 0.000% HB ILE 19 - HG3 PRO 68 14.99 +/- 0.64 0.000% * 0.1813% (0.14 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 68 15.03 +/- 1.55 0.000% * 0.0682% (0.05 0.02 0.02) = 0.000% QB GLU- 15 - HG2 ARG+ 54 24.47 +/- 0.79 0.000% * 1.2883% (1.00 0.02 0.02) = 0.000% HB ILE 19 - HG2 ARG+ 54 22.03 +/- 0.43 0.000% * 0.6793% (0.53 0.02 0.02) = 0.000% HB ILE 119 - HG2 ARG+ 54 18.94 +/- 0.75 0.000% * 0.2555% (0.20 0.02 0.02) = 0.000% HG3 GLN 30 - HG3 PRO 68 17.52 +/- 0.73 0.000% * 0.1545% (0.12 0.02 0.02) = 0.000% QB GLU- 114 - HG3 PRO 68 19.71 +/- 1.33 0.000% * 0.2090% (0.16 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 68 16.30 +/- 0.61 0.000% * 0.0682% (0.05 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 68 18.18 +/- 1.92 0.000% * 0.0859% (0.07 0.02 0.02) = 0.000% HB3 PRO 68 - HG2 ARG+ 54 26.97 +/- 1.10 0.000% * 1.0785% (0.84 0.02 0.02) = 0.000% HG2 PRO 68 - HG2 ARG+ 54 26.47 +/- 1.01 0.000% * 0.5789% (0.45 0.02 0.02) = 0.000% HG3 GLN 30 - HG2 ARG+ 54 26.59 +/- 0.73 0.000% * 0.5789% (0.45 0.02 0.02) = 0.000% HB2 LYS+ 111 - HG3 PRO 68 24.80 +/- 1.51 0.000% * 0.3438% (0.27 0.02 0.02) = 0.000% HB3 GLU- 25 - HG2 ARG+ 54 30.14 +/- 0.57 0.000% * 1.1919% (0.92 0.02 0.02) = 0.000% HB3 GLU- 25 - HG3 PRO 68 27.15 +/- 0.94 0.000% * 0.3181% (0.25 0.02 0.02) = 0.000% T HB2 GLN 30 - HG2 ARG+ 54 26.61 +/- 0.58 0.000% * 0.2555% (0.20 0.02 0.02) = 0.000% HB3 GLU- 100 - HG2 ARG+ 54 34.49 +/- 0.91 0.000% * 0.3220% (0.25 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 = 0.736, support = 4.71, residual support = 137.0: O T HD2 ARG+ 54 - HG2 ARG+ 54 2.97 +/- 0.11 42.121% * 83.8840% (0.87 4.71 159.82) = 81.647% kept O HD3 PRO 68 - HG3 PRO 68 2.85 +/- 0.18 54.063% * 14.6738% (0.15 4.73 35.53) = 18.332% kept QB PHE 55 - HG2 ARG+ 54 6.05 +/- 0.78 2.633% * 0.1998% (0.49 0.02 2.62) = 0.012% HB3 CYS 53 - HG2 ARG+ 54 5.47 +/- 0.27 1.135% * 0.3287% (0.80 0.02 31.15) = 0.009% HD3 PRO 93 - HG2 ARG+ 54 9.63 +/- 0.70 0.040% * 0.2490% (0.61 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 13.23 +/- 0.49 0.005% * 0.1024% (0.25 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 16.92 +/- 1.11 0.001% * 0.0273% (0.07 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 25.02 +/- 0.73 0.000% * 0.2324% (0.57 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 22.43 +/- 0.75 0.000% * 0.0533% (0.13 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 24.67 +/- 0.95 0.000% * 0.0877% (0.21 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 26.01 +/- 0.82 0.000% * 0.0664% (0.16 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 28.52 +/- 1.29 0.000% * 0.0950% (0.23 0.02 0.02) = 0.000% Distance limit 3.24 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 = 4.03, residual support = 159.8: O T HD3 ARG+ 54 - HG2 ARG+ 54 2.53 +/- 0.17 100.000% * 99.8679% (0.31 4.03 159.82) = 100.000% kept T HD3 ARG+ 54 - HG3 PRO 68 28.11 +/- 1.34 0.000% * 0.1321% (0.08 0.02 0.02) = 0.000% Distance limit 3.64 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 = 5.1, residual support = 159.8: O T HA ARG+ 54 - HG2 ARG+ 54 2.53 +/- 0.35 99.962% * 97.8025% (1.00 5.10 159.82) = 100.000% kept HA ALA 124 - HG3 PRO 68 12.20 +/- 2.30 0.024% * 0.1004% (0.26 0.02 0.02) = 0.000% T HA LEU 115 - HG2 ARG+ 54 16.89 +/- 0.84 0.003% * 0.2328% (0.61 0.02 0.02) = 0.000% HA ALA 34 - HG3 PRO 68 13.78 +/- 0.69 0.006% * 0.0459% (0.12 0.02 0.02) = 0.000% T HA LYS+ 81 - HG2 ARG+ 54 21.18 +/- 0.60 0.000% * 0.2483% (0.65 0.02 0.02) = 0.000% HA GLU- 114 - HG2 ARG+ 54 19.72 +/- 1.18 0.001% * 0.0672% (0.18 0.02 0.02) = 0.000% T HA LEU 115 - HG3 PRO 68 18.24 +/- 1.41 0.001% * 0.0621% (0.16 0.02 0.02) = 0.000% HA GLU- 36 - HG3 PRO 68 18.63 +/- 0.74 0.001% * 0.0539% (0.14 0.02 0.02) = 0.000% HA ASN 28 - HG3 PRO 68 21.94 +/- 0.75 0.000% * 0.0663% (0.17 0.02 0.02) = 0.000% HA ALA 124 - HG2 ARG+ 54 29.94 +/- 0.77 0.000% * 0.3763% (0.98 0.02 0.02) = 0.000% HA ASN 28 - HG2 ARG+ 54 28.90 +/- 0.61 0.000% * 0.2483% (0.65 0.02 0.02) = 0.000% HA1 GLY 101 - HG3 PRO 68 20.37 +/- 1.60 0.001% * 0.0285% (0.07 0.02 0.02) = 0.000% T HA ARG+ 54 - HG3 PRO 68 25.29 +/- 0.68 0.000% * 0.1024% (0.27 0.02 0.02) = 0.000% HA ALA 34 - HG2 ARG+ 54 30.42 +/- 0.37 0.000% * 0.1721% (0.45 0.02 0.02) = 0.000% HA GLU- 114 - HG3 PRO 68 21.81 +/- 1.60 0.000% * 0.0179% (0.05 0.02 0.02) = 0.000% HA1 GLY 101 - HG2 ARG+ 54 31.86 +/- 1.57 0.000% * 0.1067% (0.28 0.02 0.02) = 0.000% T HA LYS+ 81 - HG3 PRO 68 29.30 +/- 0.97 0.000% * 0.0663% (0.17 0.02 0.02) = 0.000% HA GLU- 36 - HG2 ARG+ 54 36.86 +/- 0.37 0.000% * 0.2020% (0.53 0.02 0.02) = 0.000% Distance limit 3.85 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 = 6.5, residual support = 159.8: HN ARG+ 54 - HG2 ARG+ 54 2.95 +/- 0.09 99.971% * 99.0557% (0.87 6.50 159.82) = 100.000% kept HN ASP- 62 - HG2 ARG+ 54 14.82 +/- 0.28 0.006% * 0.1848% (0.53 0.02 0.02) = 0.000% HN ASP- 62 - HG3 PRO 68 12.95 +/- 0.62 0.016% * 0.0493% (0.14 0.02 0.02) = 0.000% HN LYS+ 38 - HG3 PRO 68 15.40 +/- 0.91 0.005% * 0.0905% (0.26 0.02 0.02) = 0.000% HN LEU 31 - HG3 PRO 68 19.30 +/- 0.62 0.001% * 0.0420% (0.12 0.02 0.02) = 0.000% HN LEU 31 - HG2 ARG+ 54 28.53 +/- 0.54 0.000% * 0.1575% (0.45 0.02 0.02) = 0.000% HN ARG+ 54 - HG3 PRO 68 26.18 +/- 0.68 0.000% * 0.0813% (0.23 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 ARG+ 54 34.04 +/- 0.31 0.000% * 0.3390% (0.97 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2674 (1.63, 1.95, 30.44 ppm): 7 chemical-shift based assignments, quality = 0.952, support = 0.0197, residual support = 0.0197: QB ALA 57 - HB3 ARG+ 54 6.43 +/- 0.06 98.250% * 19.4000% (0.97 0.02 0.02) = 98.655% kept HD3 LYS+ 111 - HB3 ARG+ 54 14.79 +/- 0.64 0.703% * 19.7041% (0.98 0.02 0.02) = 0.717% HD2 LYS+ 74 - HB3 ARG+ 54 14.73 +/- 0.45 0.697% * 14.5972% (0.73 0.02 0.02) = 0.526% QD LYS+ 65 - HB3 ARG+ 54 17.57 +/- 0.82 0.251% * 3.5205% (0.18 0.02 0.02) = 0.046% HB3 LEU 123 - HB3 ARG+ 54 24.78 +/- 0.98 0.031% * 19.4000% (0.97 0.02 0.02) = 0.031% QD LYS+ 33 - HB3 ARG+ 54 28.27 +/- 1.30 0.014% * 19.4000% (0.97 0.02 0.02) = 0.014% HB2 LYS+ 121 - HB3 ARG+ 54 22.54 +/- 0.55 0.054% * 3.9782% (0.20 0.02 0.02) = 0.011% Distance limit 3.09 A violated in 20 structures by 3.34 A, eliminated. Peak unassigned. Peak 2675 (7.87, 1.95, 30.44 ppm): 4 chemical-shift based assignments, quality = 0.867, support = 4.37, residual support = 159.8: O HN ARG+ 54 - HB3 ARG+ 54 2.20 +/- 0.30 99.998% * 98.9881% (0.87 4.37 159.82) = 100.000% kept HN ASP- 62 - HB3 ARG+ 54 14.76 +/- 0.15 0.002% * 0.2745% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB3 ARG+ 54 28.50 +/- 0.57 0.000% * 0.2339% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ARG+ 54 33.79 +/- 0.35 0.000% * 0.5035% (0.97 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.01 A, kept. Peak 2676 (7.87, 2.05, 30.44 ppm): 12 chemical-shift based assignments, quality = 0.867, support = 6.34, residual support = 159.8: O HN ARG+ 54 - HB2 ARG+ 54 3.37 +/- 0.26 99.945% * 99.0550% (0.87 6.34 159.82) = 100.000% kept HN ASP- 62 - HB2 ARG+ 54 14.50 +/- 0.18 0.017% * 0.1895% (0.53 0.02 0.02) = 0.000% HN LEU 31 - HB2 GLU- 14 14.76 +/- 1.50 0.018% * 0.0237% (0.07 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 GLU- 14 17.33 +/- 1.82 0.007% * 0.0511% (0.14 0.02 0.02) = 0.000% HN ASP- 62 - HB2 GLU- 14 17.15 +/- 1.45 0.007% * 0.0279% (0.08 0.02 0.02) = 0.000% HN LYS+ 38 - HG2 MET 11 22.23 +/- 2.82 0.002% * 0.0336% (0.09 0.02 0.02) = 0.000% HN LEU 31 - HB2 ARG+ 54 29.31 +/- 0.50 0.000% * 0.1615% (0.45 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ARG+ 54 34.24 +/- 0.25 0.000% * 0.3476% (0.97 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 GLU- 14 25.76 +/- 1.86 0.001% * 0.0459% (0.13 0.02 0.02) = 0.000% HN LEU 31 - HG2 MET 11 22.52 +/- 2.67 0.002% * 0.0156% (0.04 0.02 0.02) = 0.000% HN ASP- 62 - HG2 MET 11 25.78 +/- 1.81 0.001% * 0.0183% (0.05 0.02 0.02) = 0.000% HN ARG+ 54 - HG2 MET 11 35.18 +/- 2.60 0.000% * 0.0302% (0.08 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.10 A, kept. Peak 2677 (7.27, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.246, support = 1.5, residual support = 21.0: QE PHE 59 - HA LEU 115 2.31 +/- 0.40 99.745% * 83.3682% (0.25 1.50 20.98) = 99.997% kept QD PHE 60 - HA LEU 115 8.30 +/- 0.72 0.086% * 0.7859% (0.17 0.02 0.02) = 0.001% HN PHE 59 - HA ARG+ 54 9.39 +/- 0.18 0.036% * 1.8547% (0.41 0.02 0.02) = 0.001% HN PHE 59 - HA LEU 115 7.61 +/- 0.37 0.115% * 0.5707% (0.13 0.02 20.98) = 0.001% QD PHE 60 - HA ARG+ 54 11.97 +/- 0.44 0.008% * 2.5542% (0.57 0.02 0.02) = 0.000% QE PHE 59 - HA ARG+ 54 13.33 +/- 0.31 0.004% * 3.6125% (0.80 0.02 0.02) = 0.000% HN LYS+ 66 - HA LEU 115 12.92 +/- 0.55 0.005% * 1.3607% (0.30 0.02 0.02) = 0.000% HN LYS+ 66 - HA ARG+ 54 18.03 +/- 0.23 0.001% * 4.4221% (0.98 0.02 0.02) = 0.000% HN LYS+ 81 - HA ARG+ 54 22.21 +/- 0.52 0.000% * 1.1249% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HA LEU 115 22.74 +/- 0.31 0.000% * 0.3461% (0.08 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2678 (7.86, 4.11, 59.18 ppm): 10 chemical-shift based assignments, quality = 0.945, support = 6.2, residual support = 155.1: O HN ARG+ 54 - HA ARG+ 54 2.71 +/- 0.01 83.963% * 85.1939% (0.97 6.30 159.82) = 97.006% kept O HN PHE 55 - HA ARG+ 54 3.57 +/- 0.03 15.983% * 13.8128% (0.31 3.19 2.62) = 2.994% kept HN ASP- 62 - HA LEU 115 10.13 +/- 0.34 0.031% * 0.0816% (0.29 0.02 0.02) = 0.000% HN ASP- 62 - HA ARG+ 54 12.51 +/- 0.14 0.009% * 0.2653% (0.95 0.02 0.02) = 0.000% HN ARG+ 54 - HA LEU 115 14.59 +/- 0.28 0.003% * 0.0833% (0.30 0.02 0.02) = 0.000% HN PHE 55 - HA LEU 115 12.40 +/- 0.32 0.009% * 0.0266% (0.09 0.02 0.02) = 0.000% HN LEU 31 - HA LEU 115 21.69 +/- 0.37 0.000% * 0.0774% (0.28 0.02 0.02) = 0.000% HN LEU 31 - HA ARG+ 54 27.29 +/- 0.55 0.000% * 0.2515% (0.90 0.02 0.02) = 0.000% HN LYS+ 38 - HA LEU 115 23.08 +/- 0.29 0.000% * 0.0489% (0.17 0.02 0.02) = 0.000% HN LYS+ 38 - HA ARG+ 54 32.28 +/- 0.31 0.000% * 0.1588% (0.57 0.02 0.02) = 0.000% Distance limit 3.18 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 = 4.58, residual support = 17.1: HN ILE 56 - QB PHE 55 2.49 +/- 0.04 99.503% * 97.6060% (0.57 4.58 17.05) = 99.999% kept HN LYS+ 111 - QB PHE 55 6.27 +/- 0.58 0.482% * 0.1675% (0.22 0.02 0.02) = 0.001% HN LEU 63 - QB PHE 55 12.41 +/- 0.18 0.006% * 0.5168% (0.69 0.02 0.02) = 0.000% QE PHE 60 - QB PHE 55 12.18 +/- 0.41 0.007% * 0.1876% (0.25 0.02 0.02) = 0.000% HZ2 TRP 87 - QB PHE 55 20.98 +/- 0.60 0.000% * 0.6284% (0.84 0.02 0.02) = 0.000% HD21 ASN 28 - QB PHE 55 23.65 +/- 0.55 0.000% * 0.7261% (0.97 0.02 0.02) = 0.000% HN ALA 84 - QB PHE 55 18.65 +/- 0.55 0.001% * 0.1675% (0.22 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2680 (7.85, 3.33, 38.95 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 3.12, residual support = 20.5: O HN PHE 55 - QB PHE 55 2.05 +/- 0.04 98.966% * 97.4724% (0.73 3.12 20.50) = 99.994% kept HN ARG+ 54 - QB PHE 55 4.40 +/- 0.08 1.031% * 0.5211% (0.61 0.02 2.62) = 0.006% HN ASP- 62 - QB PHE 55 11.33 +/- 0.14 0.004% * 0.7931% (0.92 0.02 0.02) = 0.000% HN ALA 88 - QB PHE 55 18.32 +/- 0.58 0.000% * 0.2142% (0.25 0.02 0.02) = 0.000% HN LEU 31 - QB PHE 55 23.96 +/- 0.45 0.000% * 0.8292% (0.97 0.02 0.02) = 0.000% HN LYS+ 38 - QB PHE 55 27.78 +/- 0.26 0.000% * 0.1700% (0.20 0.02 0.02) = 0.000% Distance limit 3.19 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 = 0.856, support = 0.0194, residual support = 0.0194: QD PHE 60 - QB PHE 55 10.48 +/- 0.33 89.160% * 36.5548% (0.90 0.02 0.02) = 93.926% kept HN LYS+ 66 - QB PHE 55 16.13 +/- 0.27 6.766% * 16.7569% (0.41 0.02 0.02) = 3.267% kept HN LYS+ 81 - QB PHE 55 19.65 +/- 0.52 2.104% * 40.3993% (0.99 0.02 0.02) = 2.449% HE3 TRP 27 - QB PHE 55 19.84 +/- 0.40 1.971% * 6.2891% (0.15 0.02 0.02) = 0.357% Distance limit 3.26 A violated in 20 structures by 7.09 A, eliminated. Peak unassigned. Peak 2682 (7.61, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 5.2, residual support = 112.4: O HN ILE 56 - HB ILE 56 2.32 +/- 0.06 99.980% * 95.7874% (0.25 5.20 112.45) = 100.000% kept QE PHE 60 - HB ILE 56 10.49 +/- 0.46 0.012% * 0.8359% (0.57 0.02 0.02) = 0.000% HN LEU 63 - HB ILE 56 11.29 +/- 0.19 0.008% * 0.5036% (0.34 0.02 0.02) = 0.000% HZ2 TRP 87 - HB ILE 56 19.85 +/- 0.61 0.000% * 1.4764% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HB ILE 56 22.93 +/- 0.55 0.000% * 1.3967% (0.95 0.02 0.02) = 0.000% Distance limit 3.22 A violated in 0 structures by 0.00 A, kept. Peak 2683 (7.34, 1.88, 41.57 ppm): 8 chemical-shift based assignments, quality = 0.618, support = 1.77, residual support = 9.28: QD PHE 55 - HB ILE 56 4.69 +/- 0.29 36.810% * 61.5843% (0.41 2.74 17.05) = 51.227% kept QE PHE 95 - HB ILE 56 4.27 +/- 0.13 62.983% * 34.2661% (0.84 0.75 1.11) = 48.769% kept HD1 TRP 49 - HB ILE 56 11.56 +/- 0.29 0.162% * 0.8360% (0.76 0.02 0.02) = 0.003% HN LEU 67 - HB ILE 56 16.85 +/- 0.23 0.017% * 1.0843% (0.99 0.02 0.02) = 0.000% HD2 HIS 22 - HB ILE 56 17.99 +/- 1.59 0.013% * 0.6635% (0.61 0.02 0.02) = 0.000% HN THR 23 - HB ILE 56 20.35 +/- 0.47 0.005% * 0.9489% (0.87 0.02 0.02) = 0.000% HE3 TRP 27 - HB ILE 56 18.54 +/- 0.39 0.009% * 0.3732% (0.34 0.02 0.02) = 0.000% HD21 ASN 35 - HB ILE 56 27.95 +/- 1.25 0.001% * 0.2436% (0.22 0.02 0.02) = 0.000% Distance limit 4.20 A violated in 0 structures by 0.00 A, kept. Peak 2684 (0.80, 1.88, 41.57 ppm): 5 chemical-shift based assignments, quality = 0.867, support = 4.45, residual support = 112.4: O T QD1 ILE 56 - HB ILE 56 2.39 +/- 0.09 99.995% * 98.8729% (0.87 4.45 112.45) = 100.000% kept QD2 LEU 73 - HB ILE 56 14.54 +/- 0.77 0.002% * 0.3106% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 121 - HB ILE 56 17.24 +/- 0.71 0.001% * 0.4592% (0.90 0.02 0.02) = 0.000% T QD2 LEU 123 - HB ILE 56 15.38 +/- 0.56 0.002% * 0.1277% (0.25 0.02 0.02) = 0.000% HG LEU 31 - HB ILE 56 21.96 +/- 0.66 0.000% * 0.2296% (0.45 0.02 0.02) = 0.000% Distance limit 3.31 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 = 4.06, residual support = 112.4: O T QD1 ILE 56 - QG1 ILE 56 1.90 +/- 0.01 99.995% * 98.7652% (0.87 4.06 112.45) = 100.000% kept T QD2 LEU 73 - QG1 ILE 56 11.89 +/- 0.82 0.002% * 0.3403% (0.61 0.02 0.02) = 0.000% T HG3 LYS+ 121 - QG1 ILE 56 13.18 +/- 0.62 0.001% * 0.5031% (0.90 0.02 0.02) = 0.000% QD2 LEU 123 - QG1 ILE 56 12.04 +/- 0.48 0.002% * 0.1399% (0.25 0.02 0.02) = 0.000% HG LEU 31 - QG1 ILE 56 18.38 +/- 0.50 0.000% * 0.2515% (0.45 0.02 0.02) = 0.000% Distance limit 3.24 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 = 4.46, residual support = 112.4: T QG2 ILE 56 - QD1 ILE 56 3.26 +/- 0.01 99.617% * 98.1079% (0.72 4.46 112.45) = 99.999% kept QB ALA 91 - QD1 ILE 56 9.86 +/- 0.69 0.163% * 0.1778% (0.29 0.02 0.02) = 0.000% QG2 THR 77 - QD1 ILE 56 9.22 +/- 0.32 0.199% * 0.1140% (0.19 0.02 0.02) = 0.000% T QB ALA 34 - QD1 ILE 56 15.69 +/- 0.22 0.008% * 0.5318% (0.87 0.02 0.02) = 0.000% QG2 THR 23 - QD1 ILE 56 17.86 +/- 0.48 0.004% * 0.5646% (0.93 0.02 0.02) = 0.000% QG2 THR 39 - QD1 ILE 56 15.42 +/- 0.32 0.009% * 0.1778% (0.29 0.02 0.02) = 0.000% HG3 LYS+ 38 - QD1 ILE 56 24.08 +/- 0.51 0.001% * 0.3261% (0.54 0.02 0.02) = 0.000% Distance limit 3.16 A violated in 0 structures by 0.10 A, kept. Peak 2687 (1.43, 0.79, 15.02 ppm): 14 chemical-shift based assignments, quality = 0.848, support = 2.63, residual support = 6.72: QB ALA 110 - QD1 ILE 56 2.69 +/- 0.43 78.825% * 94.1022% (0.85 2.63 6.73) = 99.947% kept HB3 LEU 115 - QD1 ILE 56 3.49 +/- 0.20 20.856% * 0.1776% (0.21 0.02 0.02) = 0.050% QB ALA 61 - QD1 ILE 56 7.16 +/- 0.13 0.250% * 0.7958% (0.94 0.02 0.02) = 0.003% QG LYS+ 66 - QD1 ILE 56 10.40 +/- 0.56 0.029% * 0.6918% (0.82 0.02 0.02) = 0.000% HB3 LEU 67 - QD1 ILE 56 14.17 +/- 0.37 0.004% * 0.7818% (0.93 0.02 0.02) = 0.000% T HD3 LYS+ 121 - QD1 ILE 56 12.75 +/- 1.08 0.010% * 0.2217% (0.26 0.02 0.02) = 0.000% HG LEU 73 - QD1 ILE 56 14.95 +/- 0.32 0.003% * 0.5478% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD1 ILE 56 12.90 +/- 0.26 0.008% * 0.1989% (0.24 0.02 0.02) = 0.000% HG LEU 80 - QD1 ILE 56 17.04 +/- 0.92 0.002% * 0.7362% (0.87 0.02 0.02) = 0.000% HG12 ILE 19 - QD1 ILE 56 17.26 +/- 0.58 0.001% * 0.6662% (0.79 0.02 0.02) = 0.000% HG LEU 67 - QD1 ILE 56 13.76 +/- 1.28 0.006% * 0.1231% (0.15 0.02 0.02) = 0.000% HG LEU 40 - QD1 ILE 56 14.56 +/- 0.60 0.004% * 0.1776% (0.21 0.02 0.02) = 0.000% HB2 LEU 80 - QD1 ILE 56 16.88 +/- 1.21 0.002% * 0.3279% (0.39 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 ILE 56 20.56 +/- 1.18 0.000% * 0.4515% (0.54 0.02 0.02) = 0.000% Distance limit 3.17 A violated in 1 structures by 0.03 A, kept. Peak 2688 (1.71, 0.79, 15.02 ppm): 8 chemical-shift based assignments, quality = 0.848, support = 4.06, residual support = 112.4: O T QG1 ILE 56 - QD1 ILE 56 1.90 +/- 0.01 99.907% * 97.8354% (0.85 4.06 112.45) = 100.000% kept HD2 LYS+ 111 - QD1 ILE 56 6.78 +/- 0.51 0.058% * 0.1659% (0.29 0.02 2.27) = 0.000% HB3 MET 92 - QD1 ILE 56 7.40 +/- 0.44 0.031% * 0.2210% (0.39 0.02 0.02) = 0.000% QD LYS+ 106 - QD1 ILE 56 11.87 +/- 0.70 0.002% * 0.4108% (0.72 0.02 0.02) = 0.000% HB ILE 89 - QD1 ILE 56 12.73 +/- 0.23 0.001% * 0.2017% (0.36 0.02 0.02) = 0.000% T HB2 LEU 73 - QD1 ILE 56 14.19 +/- 0.24 0.001% * 0.3043% (0.54 0.02 0.02) = 0.000% QD LYS+ 99 - QD1 ILE 56 16.04 +/- 0.40 0.000% * 0.4304% (0.76 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 56 17.43 +/- 0.64 0.000% * 0.4304% (0.76 0.02 0.02) = 0.000% Distance limit 3.21 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 = 4.45, residual support = 112.4: O T HB ILE 56 - QD1 ILE 56 2.39 +/- 0.09 99.460% * 97.0917% (0.72 4.45 112.45) = 99.997% kept HB3 PRO 58 - QD1 ILE 56 5.89 +/- 0.18 0.470% * 0.5119% (0.85 0.02 0.32) = 0.002% HB2 MET 92 - QD1 ILE 56 8.68 +/- 0.49 0.049% * 0.5657% (0.94 0.02 0.02) = 0.000% QB LYS+ 106 - QD1 ILE 56 10.15 +/- 0.33 0.018% * 0.1947% (0.32 0.02 0.02) = 0.000% HB3 GLN 90 - QD1 ILE 56 14.39 +/- 0.50 0.002% * 0.1423% (0.24 0.02 0.02) = 0.000% T HB3 GLN 30 - QD1 ILE 56 18.47 +/- 0.41 0.000% * 0.5657% (0.94 0.02 0.02) = 0.000% QB LYS+ 81 - QD1 ILE 56 16.37 +/- 0.47 0.001% * 0.1762% (0.29 0.02 0.02) = 0.000% HB3 LYS+ 38 - QD1 ILE 56 22.68 +/- 0.43 0.000% * 0.5119% (0.85 0.02 0.02) = 0.000% QB LYS+ 33 - QD1 ILE 56 19.53 +/- 0.34 0.000% * 0.1130% (0.19 0.02 0.02) = 0.000% HG3 MET 11 - QD1 ILE 56 28.73 +/- 1.65 0.000% * 0.1271% (0.21 0.02 0.02) = 0.000% Distance limit 3.23 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 = 7.38: T HA LYS+ 112 - QD1 ILE 56 3.02 +/- 0.18 99.857% * 97.7951% (0.79 1.22 7.38) = 99.999% kept HB THR 46 - QD1 ILE 56 9.36 +/- 0.29 0.123% * 0.5903% (0.29 0.02 0.02) = 0.001% HB2 HIS 122 - QD1 ILE 56 12.87 +/- 0.37 0.018% * 1.0828% (0.54 0.02 0.02) = 0.000% HB2 HIS 22 - QD1 ILE 56 18.23 +/- 0.95 0.002% * 0.5318% (0.26 0.02 0.02) = 0.000% Distance limit 3.20 A violated in 0 structures by 0.00 A, kept. Peak 2691 (4.46, 0.79, 15.02 ppm): 6 chemical-shift based assignments, quality = 0.917, support = 2.9, residual support = 7.9: HA ALA 110 - QD1 ILE 56 2.99 +/- 0.24 87.881% * 50.6769% (0.94 2.84 6.73) = 88.585% kept HA PHE 55 - QD1 ILE 56 4.31 +/- 0.26 11.788% * 48.6783% (0.76 3.38 17.05) = 11.414% kept HA VAL 107 - QD1 ILE 56 7.91 +/- 0.33 0.267% * 0.1350% (0.36 0.02 0.02) = 0.001% HA GLN 90 - QD1 ILE 56 13.28 +/- 0.51 0.013% * 0.3402% (0.89 0.02 0.02) = 0.000% HA ALA 91 - QD1 ILE 56 11.58 +/- 0.44 0.029% * 0.0897% (0.24 0.02 0.02) = 0.000% HA VAL 42 - QD1 ILE 56 12.02 +/- 0.26 0.022% * 0.0801% (0.21 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.01 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 11.27 +/- 0.12 100.000% *100.0000% (0.82 0.02 0.02) = 100.000% kept Distance limit 3.38 A violated in 20 structures by 7.89 A, eliminated. Peak unassigned. Peak 2693 (7.23, 0.79, 15.02 ppm): 3 chemical-shift based assignments, quality = 0.291, support = 0.0199, residual support = 14.5: HN PHE 59 - QD1 ILE 56 3.87 +/- 0.08 99.834% * 14.7032% (0.29 0.02 14.57) = 99.533% kept HN HIS 122 - QD1 ILE 56 11.48 +/- 0.31 0.150% * 41.3220% (0.82 0.02 0.02) = 0.421% HH2 TRP 87 - QD1 ILE 56 16.75 +/- 0.43 0.015% * 43.9748% (0.87 0.02 0.02) = 0.046% Distance limit 3.47 A violated in 19 structures by 0.40 A, eliminated. Peak unassigned. Peak 2694 (7.39, 0.79, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.424, support = 3.93, residual support = 20.1: HN ALA 57 - QD1 ILE 56 3.41 +/- 0.08 97.074% * 98.0922% (0.42 3.94 20.15) = 99.987% kept HE21 GLN 116 - QD1 ILE 56 6.59 +/- 0.91 2.911% * 0.4173% (0.36 0.02 0.02) = 0.013% HE21 GLN 90 - QD1 ILE 56 15.32 +/- 1.40 0.014% * 1.0731% (0.91 0.02 0.02) = 0.000% HD21 ASN 35 - QD1 ILE 56 23.54 +/- 0.88 0.001% * 0.4173% (0.36 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2695 (7.61, 0.79, 15.02 ppm): 5 chemical-shift based assignments, quality = 0.236, support = 4.85, residual support = 112.4: HN ILE 56 - QD1 ILE 56 3.24 +/- 0.12 99.404% * 95.4902% (0.24 4.85 112.45) = 99.996% kept QE PHE 60 - QD1 ILE 56 9.07 +/- 0.44 0.223% * 0.8949% (0.54 0.02 0.02) = 0.002% HN LEU 63 - QD1 ILE 56 8.30 +/- 0.18 0.366% * 0.5392% (0.32 0.02 0.02) = 0.002% HZ2 TRP 87 - QD1 ILE 56 17.25 +/- 0.38 0.005% * 1.5806% (0.95 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 ILE 56 20.32 +/- 0.44 0.002% * 1.4952% (0.89 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 2696 (8.51, 0.79, 15.02 ppm): 4 chemical-shift based assignments, quality = 0.498, support = 1.74, residual support = 7.38: HN LYS+ 112 - QD1 ILE 56 3.68 +/- 0.13 99.856% * 97.4191% (0.50 1.74 7.38) = 99.999% kept HN VAL 75 - QD1 ILE 56 11.45 +/- 0.24 0.114% * 0.4746% (0.21 0.02 0.02) = 0.001% HN ASP- 78 - QD1 ILE 56 14.33 +/- 0.37 0.030% * 1.3791% (0.61 0.02 0.02) = 0.000% HN MET 11 - QD1 ILE 56 29.41 +/- 1.48 0.000% * 0.7272% (0.32 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.04 A, kept. Peak 2697 (3.18, 1.72, 31.79 ppm): 2 chemical-shift based assignments, quality = 0.375, support = 2.25, residual support = 14.6: T HB3 PHE 59 - QG1 ILE 56 2.88 +/- 0.27 98.204% * 98.6769% (0.38 2.25 14.57) = 99.975% kept HB2 PHE 95 - QG1 ILE 56 5.70 +/- 0.21 1.796% * 1.3231% (0.57 0.02 1.11) = 0.025% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 2698 (3.35, 1.72, 31.79 ppm): 6 chemical-shift based assignments, quality = 0.447, support = 2.95, residual support = 15.6: T HB2 PHE 59 - QG1 ILE 56 3.44 +/- 0.24 79.915% * 23.6125% (0.34 2.25 14.57) = 59.857% kept QB PHE 55 - QG1 ILE 56 4.50 +/- 0.16 16.994% * 74.3841% (0.61 3.99 17.05) = 40.097% kept HD3 PRO 93 - QG1 ILE 56 6.31 +/- 0.23 2.285% * 0.4468% (0.73 0.02 0.02) = 0.032% HB3 CYS 53 - QG1 ILE 56 7.65 +/- 0.18 0.702% * 0.5518% (0.90 0.02 0.02) = 0.012% HD2 ARG+ 54 - QG1 ILE 56 10.76 +/- 0.47 0.095% * 0.5821% (0.95 0.02 0.02) = 0.002% HD3 PRO 68 - QG1 ILE 56 15.75 +/- 0.61 0.009% * 0.4227% (0.69 0.02 0.02) = 0.000% Distance limit 4.08 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 11.22 +/- 0.21 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 3.94 A violated in 20 structures by 7.28 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 = 14.6: QD PHE 59 - QG1 ILE 56 3.36 +/- 0.41 99.926% * 95.9861% (0.34 1.74 14.57) = 99.999% kept HN HIS 122 - QG1 ILE 56 12.06 +/- 0.35 0.058% * 1.3319% (0.41 0.02 0.02) = 0.001% HH2 TRP 87 - QG1 ILE 56 16.12 +/- 0.48 0.010% * 1.5769% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - QG1 ILE 56 18.14 +/- 0.48 0.005% * 1.1051% (0.34 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 1 structures by 0.05 A, kept. Peak 2701 (7.61, 4.38, 60.23 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 4.38, residual support = 112.4: O HN ILE 56 - HA ILE 56 2.93 +/- 0.01 99.847% * 95.0336% (0.25 4.38 112.45) = 99.999% kept QE PHE 60 - HA ILE 56 10.20 +/- 0.45 0.059% * 0.9855% (0.57 0.02 0.02) = 0.001% HN LEU 63 - HA ILE 56 9.39 +/- 0.19 0.093% * 0.5937% (0.34 0.02 0.02) = 0.001% HZ2 TRP 87 - HA ILE 56 20.96 +/- 0.54 0.001% * 1.7406% (1.00 0.02 0.02) = 0.000% HD21 ASN 28 - HA ILE 56 24.03 +/- 0.51 0.000% * 1.6466% (0.95 0.02 0.02) = 0.000% Distance limit 3.39 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 = 5.06, residual support = 25.4: T HD2 PRO 58 - QB ALA 57 2.02 +/- 0.07 96.457% * 98.9286% (0.95 5.06 25.40) = 99.995% kept HB2 CYS 53 - QB ALA 57 3.61 +/- 0.35 3.543% * 0.1411% (0.34 0.02 0.02) = 0.005% T HA VAL 83 - QB ALA 57 18.42 +/- 0.38 0.000% * 0.4054% (0.98 0.02 0.02) = 0.000% HA GLU- 100 - QB ALA 57 21.99 +/- 0.28 0.000% * 0.4099% (0.99 0.02 0.02) = 0.000% HA LYS+ 38 - QB ALA 57 22.00 +/- 0.25 0.000% * 0.1150% (0.28 0.02 0.02) = 0.000% Distance limit 2.89 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 3.04 +/- 0.03 99.865% * 93.5535% (0.18 4.46 22.75) = 99.998% kept HE21 GLN 17 - QB ALA 57 12.35 +/- 1.80 0.042% * 1.7393% (0.73 0.02 0.02) = 0.001% HE21 GLN 116 - QB ALA 57 10.50 +/- 0.93 0.069% * 0.5333% (0.22 0.02 0.02) = 0.000% HN ALA 120 - QB ALA 57 13.20 +/- 0.17 0.015% * 1.3561% (0.57 0.02 0.02) = 0.000% HN LEU 123 - QB ALA 57 15.35 +/- 0.37 0.006% * 0.8171% (0.34 0.02 0.02) = 0.000% HN ALA 124 - QB ALA 57 17.94 +/- 0.51 0.002% * 2.0007% (0.84 0.02 0.02) = 0.000% Distance limit 2.87 A violated in 0 structures by 0.17 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 2.61 +/- 0.04 99.977% * 98.0876% (0.57 4.10 22.75) = 100.000% kept HE21 GLN 116 - HA ALA 57 11.99 +/- 1.04 0.013% * 0.5461% (0.65 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 57 14.42 +/- 0.16 0.004% * 0.8147% (0.97 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 57 14.27 +/- 1.94 0.007% * 0.2347% (0.28 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 57 20.18 +/- 0.59 0.000% * 0.3168% (0.38 0.02 0.02) = 0.000% Distance limit 3.35 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 2.13 +/- 0.01 99.758% * 92.7211% (0.53 2.81 22.75) = 99.998% kept HD2 LYS+ 74 - HA ALA 57 6.79 +/- 0.39 0.101% * 1.0481% (0.84 0.02 0.02) = 0.001% HG3 PRO 93 - HA ALA 57 6.53 +/- 0.47 0.131% * 0.2198% (0.18 0.02 0.02) = 0.000% QD LYS+ 65 - HA ALA 57 10.64 +/- 0.76 0.007% * 1.1253% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 121 - HA ALA 57 15.80 +/- 0.35 0.001% * 1.1583% (0.92 0.02 0.02) = 0.000% HD3 LYS+ 111 - HA ALA 57 15.08 +/- 0.64 0.001% * 0.6108% (0.49 0.02 0.02) = 0.000% HB VAL 83 - HA ALA 57 18.20 +/- 0.46 0.000% * 1.0481% (0.84 0.02 0.02) = 0.000% HB3 LEU 123 - HA ALA 57 18.36 +/- 0.97 0.000% * 0.3129% (0.25 0.02 0.02) = 0.000% HB2 LEU 123 - HA ALA 57 17.74 +/- 0.72 0.000% * 0.1936% (0.15 0.02 0.02) = 0.000% QD LYS+ 33 - HA ALA 57 20.22 +/- 1.37 0.000% * 0.3129% (0.25 0.02 0.02) = 0.000% QD LYS+ 38 - HA ALA 57 24.70 +/- 0.32 0.000% * 0.8619% (0.69 0.02 0.02) = 0.000% QD LYS+ 102 - HA ALA 57 22.54 +/- 0.93 0.000% * 0.3873% (0.31 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.221, support = 0.02, residual support = 0.02: HN CYS 53 - HB2 PRO 58 11.47 +/- 0.26 96.083% * 5.7685% (0.15 0.02 0.02) = 87.296% kept HN SER 85 - HB2 PRO 58 25.11 +/- 0.34 0.885% * 29.9364% (0.80 0.02 0.02) = 4.175% kept HN GLN 32 - HB2 PRO 58 26.92 +/- 0.46 0.585% * 37.3861% (1.00 0.02 0.02) = 3.445% kept HN ALA 34 - HB2 PRO 58 24.38 +/- 0.34 1.057% * 15.3699% (0.41 0.02 0.02) = 2.560% kept HN LEU 80 - HB2 PRO 58 23.43 +/- 0.80 1.390% * 11.5391% (0.31 0.02 0.02) = 2.526% kept Distance limit 3.95 A violated in 20 structures by 7.45 A, eliminated. Peak unassigned. Peak 2707 (7.26, 1.89, 31.07 ppm): 6 chemical-shift based assignments, quality = 0.607, support = 6.29, residual support = 37.8: O HN PHE 59 - HB3 PRO 58 3.38 +/- 0.05 98.854% * 98.9660% (0.61 6.29 37.85) = 99.997% kept QE PHE 59 - HB3 PRO 58 8.26 +/- 0.19 0.466% * 0.4296% (0.83 0.02 37.85) = 0.002% HN LYS+ 66 - HB3 PRO 58 9.47 +/- 0.23 0.208% * 0.3313% (0.64 0.02 0.02) = 0.001% QD PHE 60 - HB3 PRO 58 8.38 +/- 0.28 0.439% * 0.1205% (0.23 0.02 0.02) = 0.001% HN HIS 122 - HB3 PRO 58 13.01 +/- 0.44 0.031% * 0.0858% (0.17 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PRO 58 22.85 +/- 0.56 0.001% * 0.0669% (0.13 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2708 (3.81, 1.98, 28.60 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 5.39, residual support = 135.3: O HD2 PRO 58 - HG3 PRO 58 2.30 +/- 0.00 99.960% * 98.9949% (0.95 5.39 135.32) = 100.000% kept HB2 CYS 53 - HG3 PRO 58 8.55 +/- 0.49 0.040% * 0.1323% (0.34 0.02 0.02) = 0.000% HA VAL 83 - HG3 PRO 58 25.90 +/- 0.41 0.000% * 0.3803% (0.98 0.02 0.02) = 0.000% HA GLU- 100 - HG3 PRO 58 27.84 +/- 0.32 0.000% * 0.3845% (0.99 0.02 0.02) = 0.000% HA LYS+ 38 - HG3 PRO 58 27.59 +/- 0.32 0.000% * 0.1079% (0.28 0.02 0.02) = 0.000% Distance limit 3.28 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 = 135.3: O HA PRO 58 - HG3 PRO 58 3.88 +/- 0.00 99.849% * 96.9581% (0.76 4.50 135.32) = 99.999% kept HA THR 46 - HG3 PRO 58 12.55 +/- 0.26 0.088% * 0.5442% (0.97 0.02 0.02) = 0.000% HA GLN 17 - HG3 PRO 58 14.54 +/- 0.60 0.038% * 0.5205% (0.92 0.02 0.02) = 0.000% HA VAL 42 - HG3 PRO 58 16.74 +/- 0.27 0.016% * 0.2116% (0.38 0.02 0.02) = 0.000% HA GLU- 15 - HG3 PRO 58 20.20 +/- 0.54 0.005% * 0.4515% (0.80 0.02 0.02) = 0.000% HA LEU 40 - HG3 PRO 58 21.77 +/- 0.33 0.003% * 0.3420% (0.61 0.02 0.02) = 0.000% HA SER 13 - HG3 PRO 58 25.51 +/- 1.08 0.001% * 0.4515% (0.80 0.02 0.02) = 0.000% HA SER 37 - HG3 PRO 58 29.05 +/- 0.31 0.001% * 0.5205% (0.92 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.17 A, kept. Peak 2710 (7.42, 3.81, 50.93 ppm): 5 chemical-shift based assignments, quality = 0.536, support = 5.76, residual support = 25.4: HN ALA 57 - HD2 PRO 58 2.76 +/- 0.07 99.936% * 98.6304% (0.54 5.76 25.40) = 100.000% kept HE21 GLN 116 - HD2 PRO 58 10.12 +/- 1.10 0.052% * 0.3911% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 58 13.83 +/- 0.25 0.006% * 0.5835% (0.91 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 58 16.19 +/- 2.07 0.004% * 0.1681% (0.26 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 58 19.78 +/- 0.66 0.001% * 0.2269% (0.36 0.02 0.02) = 0.000% Distance limit 3.50 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 = 135.3: O HA PRO 58 - HD3 PRO 58 3.98 +/- 0.00 98.010% * 97.7769% (0.72 6.52 135.32) = 99.998% kept HA THR 46 - HD3 PRO 58 10.22 +/- 0.25 0.344% * 0.3786% (0.91 0.02 0.02) = 0.001% HA GLN 17 - HD3 PRO 58 13.96 +/- 0.62 0.055% * 0.3621% (0.87 0.02 0.02) = 0.000% HA GLN 17 - HD2 PRO 68 9.47 +/- 1.01 0.670% * 0.0160% (0.04 0.02 0.02) = 0.000% HA VAL 42 - HD3 PRO 58 14.40 +/- 0.28 0.044% * 0.1472% (0.36 0.02 0.02) = 0.000% HA LEU 40 - HD2 PRO 68 10.82 +/- 1.34 0.351% * 0.0105% (0.03 0.02 0.02) = 0.000% HA GLU- 15 - HD2 PRO 68 10.92 +/- 0.82 0.251% * 0.0139% (0.03 0.02 0.02) = 0.000% HA GLU- 15 - HD3 PRO 58 19.36 +/- 0.48 0.007% * 0.3141% (0.76 0.02 0.02) = 0.000% HA LEU 40 - HD3 PRO 58 19.82 +/- 0.32 0.006% * 0.2379% (0.57 0.02 0.02) = 0.000% HA VAL 42 - HD2 PRO 68 12.44 +/- 1.20 0.134% * 0.0065% (0.02 0.02 0.02) = 0.000% HA SER 37 - HD2 PRO 68 14.39 +/- 0.77 0.046% * 0.0160% (0.04 0.02 0.02) = 0.000% HA PRO 58 - HD2 PRO 68 14.66 +/- 0.58 0.041% * 0.0133% (0.03 0.02 0.02) = 0.000% HA SER 13 - HD3 PRO 58 25.03 +/- 0.96 0.002% * 0.3141% (0.76 0.02 0.02) = 0.000% HA SER 13 - HD2 PRO 68 15.65 +/- 1.80 0.034% * 0.0139% (0.03 0.02 0.02) = 0.000% HA SER 37 - HD3 PRO 58 27.47 +/- 0.30 0.001% * 0.3621% (0.87 0.02 0.02) = 0.000% HA THR 46 - HD2 PRO 68 21.66 +/- 0.85 0.004% * 0.0168% (0.04 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.20 A, kept. Peak 2712 (7.42, 3.72, 50.93 ppm): 10 chemical-shift based assignments, quality = 0.536, support = 3.98, residual support = 25.4: HN ALA 57 - HD3 PRO 58 1.70 +/- 0.06 99.987% * 97.9230% (0.54 3.98 25.40) = 100.000% kept HE21 GLN 116 - HD3 PRO 58 8.76 +/- 1.10 0.008% * 0.5620% (0.61 0.02 0.02) = 0.000% HN ALA 120 - HD3 PRO 58 12.26 +/- 0.24 0.001% * 0.8384% (0.91 0.02 0.02) = 0.000% HN ALA 124 - HD2 PRO 68 10.15 +/- 1.29 0.003% * 0.0144% (0.02 0.02 0.02) = 0.000% HE21 GLN 17 - HD3 PRO 58 16.58 +/- 1.95 0.000% * 0.2416% (0.26 0.02 0.02) = 0.000% HN ALA 124 - HD3 PRO 58 18.56 +/- 0.64 0.000% * 0.3261% (0.36 0.02 0.02) = 0.000% HN ALA 120 - HD2 PRO 68 13.60 +/- 1.03 0.000% * 0.0371% (0.04 0.02 0.02) = 0.000% HE21 GLN 17 - HD2 PRO 68 13.32 +/- 1.42 0.001% * 0.0107% (0.01 0.02 0.02) = 0.000% HE21 GLN 116 - HD2 PRO 68 16.48 +/- 1.04 0.000% * 0.0249% (0.03 0.02 0.02) = 0.000% HN ALA 57 - HD2 PRO 68 17.08 +/- 0.66 0.000% * 0.0218% (0.02 0.02 0.02) = 0.000% Distance limit 3.53 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 = 25.4: QB ALA 57 - HD3 PRO 58 3.15 +/- 0.08 99.497% * 96.7335% (0.87 3.30 25.40) = 99.999% kept HD2 LYS+ 74 - HD3 PRO 58 10.42 +/- 0.34 0.078% * 0.6298% (0.94 0.02 0.02) = 0.001% QD LYS+ 65 - HD3 PRO 58 11.18 +/- 0.77 0.060% * 0.3093% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD3 PRO 58 13.60 +/- 0.55 0.016% * 0.5698% (0.85 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD3 PRO 58 14.71 +/- 0.47 0.010% * 0.3343% (0.50 0.02 0.02) = 0.000% QD LYS+ 65 - HD2 PRO 68 9.15 +/- 1.00 0.200% * 0.0137% (0.02 0.02 0.02) = 0.000% HB3 LEU 123 - HD3 PRO 58 16.36 +/- 0.98 0.006% * 0.4110% (0.61 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 68 11.48 +/- 1.21 0.060% * 0.0182% (0.03 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 68 12.76 +/- 1.09 0.027% * 0.0148% (0.02 0.02 0.02) = 0.000% QD LYS+ 33 - HD3 PRO 58 22.58 +/- 1.43 0.001% * 0.4110% (0.61 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 68 14.04 +/- 1.97 0.018% * 0.0182% (0.03 0.02 0.02) = 0.000% HB VAL 83 - HD3 PRO 58 21.39 +/- 0.40 0.001% * 0.2612% (0.39 0.02 0.02) = 0.000% QB ALA 57 - HD2 PRO 68 15.50 +/- 0.49 0.007% * 0.0260% (0.04 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 PRO 68 16.51 +/- 0.76 0.005% * 0.0279% (0.04 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 PRO 68 14.59 +/- 1.12 0.012% * 0.0078% (0.01 0.02 0.02) = 0.000% QD LYS+ 38 - HD3 PRO 58 25.93 +/- 0.42 0.000% * 0.1767% (0.26 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 68 25.48 +/- 1.09 0.000% * 0.0252% (0.04 0.02 0.02) = 0.000% HB VAL 83 - HD2 PRO 68 24.69 +/- 0.96 0.000% * 0.0116% (0.02 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.02 A, kept. Peak 2714 (1.64, 3.81, 50.93 ppm): 9 chemical-shift based assignments, quality = 0.873, support = 5.06, residual support = 25.4: T QB ALA 57 - HD2 PRO 58 2.02 +/- 0.07 99.989% * 97.9506% (0.87 5.06 25.40) = 100.000% kept T HD2 LYS+ 74 - HD2 PRO 58 10.52 +/- 0.43 0.005% * 0.4159% (0.94 0.02 0.02) = 0.000% T QD LYS+ 65 - HD2 PRO 58 10.95 +/- 0.81 0.005% * 0.2043% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 111 - HD2 PRO 58 14.89 +/- 0.58 0.001% * 0.3763% (0.85 0.02 0.02) = 0.000% HB2 LYS+ 121 - HD2 PRO 58 16.35 +/- 0.46 0.000% * 0.2208% (0.50 0.02 0.02) = 0.000% HB3 LEU 123 - HD2 PRO 58 17.66 +/- 0.97 0.000% * 0.2715% (0.61 0.02 0.02) = 0.000% QD LYS+ 33 - HD2 PRO 58 23.00 +/- 1.42 0.000% * 0.2715% (0.61 0.02 0.02) = 0.000% T HB VAL 83 - HD2 PRO 58 21.89 +/- 0.44 0.000% * 0.1725% (0.39 0.02 0.02) = 0.000% T QD LYS+ 38 - HD2 PRO 58 26.90 +/- 0.40 0.000% * 0.1167% (0.26 0.02 0.02) = 0.000% Distance limit 3.10 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 = 135.3: O T HD2 PRO 58 - HD3 PRO 58 1.75 +/- 0.00 99.983% * 99.2544% (0.89 7.73 135.32) = 100.000% kept HB2 CYS 53 - HD3 PRO 58 7.58 +/- 0.36 0.016% * 0.0926% (0.32 0.02 0.02) = 0.000% HA VAL 83 - HD3 PRO 58 23.19 +/- 0.41 0.000% * 0.2660% (0.93 0.02 0.02) = 0.000% HA GLU- 100 - HD3 PRO 58 25.67 +/- 0.30 0.000% * 0.2690% (0.94 0.02 0.02) = 0.000% HA GLU- 100 - HD2 PRO 68 16.87 +/- 1.31 0.000% * 0.0119% (0.04 0.02 0.02) = 0.000% HA LYS+ 38 - HD2 PRO 68 14.44 +/- 1.12 0.000% * 0.0033% (0.01 0.02 0.02) = 0.000% T HD2 PRO 58 - HD2 PRO 68 18.09 +/- 0.62 0.000% * 0.0114% (0.04 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 58 25.71 +/- 0.31 0.000% * 0.0755% (0.26 0.02 0.02) = 0.000% HA VAL 83 - HD2 PRO 68 26.15 +/- 1.04 0.000% * 0.0118% (0.04 0.02 0.02) = 0.000% HB2 CYS 53 - HD2 PRO 68 22.75 +/- 0.66 0.000% * 0.0041% (0.01 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 = 135.3: O T HD3 PRO 58 - HD2 PRO 58 1.75 +/- 0.00 99.990% * 99.5819% (0.95 7.73 135.32) = 100.000% kept HA ALA 61 - HD2 PRO 58 8.23 +/- 0.12 0.009% * 0.1155% (0.42 0.02 1.06) = 0.000% HA VAL 75 - HD2 PRO 58 15.81 +/- 0.27 0.000% * 0.2310% (0.85 0.02 0.02) = 0.000% T HD2 PRO 68 - HD2 PRO 58 18.09 +/- 0.62 0.000% * 0.0716% (0.26 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 = 6.64, residual support = 37.8: HN PHE 59 - HD2 PRO 58 3.66 +/- 0.00 99.524% * 99.0683% (0.69 6.64 37.85) = 99.999% kept QE PHE 59 - HD2 PRO 58 8.98 +/- 0.14 0.457% * 0.1402% (0.32 0.02 37.85) = 0.001% HN HIS 122 - HD2 PRO 58 15.64 +/- 0.38 0.017% * 0.4028% (0.93 0.02 0.02) = 0.000% HH2 TRP 87 - HD2 PRO 58 22.25 +/- 0.61 0.002% * 0.3887% (0.89 0.02 0.02) = 0.000% Distance limit 3.91 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 = 14.6: T QG1 ILE 56 - HB3 PHE 59 2.88 +/- 0.27 99.991% * 97.3245% (0.53 2.25 14.57) = 100.000% kept HB ILE 89 - HB3 PHE 59 14.84 +/- 0.33 0.006% * 1.6117% (0.98 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB3 PHE 59 17.67 +/- 0.93 0.002% * 1.0637% (0.65 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.00 A, kept. Peak 2719 (2.43, 3.16, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.724, support = 0.0199, residual support = 0.691: QE LYS+ 112 - HB3 PHE 59 5.17 +/- 1.22 68.159% * 18.8072% (0.80 0.02 0.02) = 79.881% kept HB3 ASP- 62 - HB3 PHE 59 6.23 +/- 0.13 21.889% * 10.5301% (0.45 0.02 4.50) = 14.363% kept HB VAL 107 - HB3 PHE 59 7.37 +/- 0.46 9.490% * 8.8151% (0.38 0.02 0.55) = 5.213% kept HB3 PHE 45 - HB3 PHE 59 11.94 +/- 0.33 0.445% * 18.8072% (0.80 0.02 0.02) = 0.522% HB3 ASP- 86 - HB3 PHE 59 22.08 +/- 0.59 0.011% * 20.3736% (0.87 0.02 0.02) = 0.014% HG2 GLU- 29 - HB3 PHE 59 25.74 +/- 0.59 0.004% * 22.6669% (0.97 0.02 0.02) = 0.006% Distance limit 3.93 A violated in 15 structures by 0.73 A, eliminated. Peak unassigned. Peak 2720 (1.75, 3.32, 39.73 ppm): 6 chemical-shift based assignments, quality = 0.175, support = 2.25, residual support = 14.6: T QG1 ILE 56 - HB2 PHE 59 3.44 +/- 0.24 99.938% * 91.7792% (0.18 2.25 14.57) = 99.999% kept HB VAL 43 - HB2 PHE 59 13.09 +/- 0.73 0.038% * 1.5890% (0.34 0.02 0.02) = 0.001% HB ILE 89 - HB2 PHE 59 15.99 +/- 0.59 0.011% * 3.0135% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 99 - HB2 PHE 59 18.05 +/- 1.10 0.005% * 1.1616% (0.25 0.02 0.02) = 0.000% HB2 LYS+ 99 - HB2 PHE 59 17.93 +/- 0.67 0.005% * 1.1616% (0.25 0.02 0.02) = 0.000% QD LYS+ 81 - HB2 PHE 59 20.18 +/- 1.19 0.003% * 1.2952% (0.28 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 2721 (7.23, 3.16, 39.73 ppm): 3 chemical-shift based assignments, quality = 0.309, support = 4.98, residual support = 56.2: O HN PHE 59 - HB3 PHE 59 2.24 +/- 0.18 99.991% * 97.7226% (0.31 4.98 56.17) = 100.000% kept HN HIS 122 - HB3 PHE 59 11.04 +/- 0.42 0.009% * 1.1033% (0.87 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 PHE 59 17.86 +/- 0.59 0.000% * 1.1741% (0.92 0.02 0.02) = 0.000% Distance limit 3.09 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 = 56.2: O HN PHE 59 - HB2 PHE 59 2.50 +/- 0.20 96.782% * 98.9849% (1.00 4.37 56.17) = 99.988% kept QE PHE 59 - HB2 PHE 59 4.49 +/- 0.05 3.172% * 0.3625% (0.80 0.02 56.17) = 0.012% HN HIS 122 - HB2 PHE 59 10.38 +/- 0.29 0.021% * 0.2746% (0.61 0.02 0.02) = 0.000% HN LYS+ 66 - HB2 PHE 59 10.22 +/- 0.30 0.024% * 0.1397% (0.31 0.02 0.02) = 0.000% HH2 TRP 87 - HB2 PHE 59 18.75 +/- 0.71 0.001% * 0.2382% (0.53 0.02 0.02) = 0.000% Distance limit 3.03 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 = 4.5: HB2 ASP- 62 - HA PHE 59 3.24 +/- 0.20 99.909% * 99.1175% (0.99 1.50 4.50) = 100.000% kept HB2 PRO 52 - HA PHE 59 12.68 +/- 0.44 0.031% * 0.6490% (0.49 0.02 0.02) = 0.000% T QB ASP- 113 - HA PHE 59 11.33 +/- 0.29 0.060% * 0.2335% (0.18 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 2725 (2.48, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 0.175, support = 1.5, residual support = 4.5: HB3 ASP- 62 - HA PHE 59 3.72 +/- 0.19 99.084% * 87.3075% (0.18 1.50 4.50) = 99.976% kept HG3 GLN 116 - HA PHE 59 8.34 +/- 0.66 0.883% * 2.2674% (0.34 0.02 0.02) = 0.023% HG3 MET 96 - HA PHE 59 14.91 +/- 0.52 0.025% * 3.4972% (0.53 0.02 0.02) = 0.001% T HB3 TRP 87 - HA PHE 59 18.79 +/- 0.48 0.006% * 1.8481% (0.28 0.02 0.02) = 0.000% HG2 GLU- 36 - HA PHE 59 26.20 +/- 1.43 0.001% * 5.0799% (0.76 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.01 A, kept. Peak 2726 (7.25, 4.35, 60.90 ppm): 5 chemical-shift based assignments, quality = 1.0, support = 4.87, residual support = 56.2: O HN PHE 59 - HA PHE 59 2.73 +/- 0.01 96.093% * 99.0883% (1.00 4.87 56.17) = 99.987% kept QE PHE 59 - HA PHE 59 4.76 +/- 0.30 3.689% * 0.3256% (0.80 0.02 56.17) = 0.013% HN LYS+ 66 - HA PHE 59 7.99 +/- 0.29 0.158% * 0.1255% (0.31 0.02 0.02) = 0.000% HN HIS 122 - HA PHE 59 9.46 +/- 0.38 0.058% * 0.2466% (0.61 0.02 0.02) = 0.000% HH2 TRP 87 - HA PHE 59 19.38 +/- 0.54 0.001% * 0.2139% (0.53 0.02 0.02) = 0.000% Distance limit 3.28 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 = 0.607, support = 4.01, residual support = 16.4: HN PHE 60 - HB3 PHE 59 2.47 +/- 0.27 99.701% * 98.7564% (0.61 4.01 16.43) = 99.999% kept HN GLN 116 - HB3 PHE 59 7.28 +/- 0.41 0.215% * 0.1423% (0.18 0.02 0.02) = 0.000% HN THR 118 - HB3 PHE 59 8.48 +/- 0.24 0.084% * 0.3049% (0.38 0.02 5.90) = 0.000% HN GLU- 15 - HB3 PHE 59 19.63 +/- 0.79 0.000% * 0.7964% (0.98 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 2729 (7.28, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 3.94, residual support = 70.2: QD PHE 60 - HA PHE 60 2.57 +/- 0.46 89.673% * 99.1035% (1.00 3.94 70.20) = 99.984% kept QE PHE 59 - HA PHE 60 4.29 +/- 0.77 9.990% * 0.1259% (0.25 0.02 16.43) = 0.014% HN LYS+ 66 - HA PHE 60 6.91 +/- 0.23 0.336% * 0.3665% (0.73 0.02 0.02) = 0.001% HN LYS+ 81 - HA PHE 60 20.17 +/- 0.36 0.001% * 0.4041% (0.80 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.00 A, kept. Peak 2730 (8.20, 3.92, 62.21 ppm): 4 chemical-shift based assignments, quality = 0.607, support = 4.64, residual support = 70.2: O HN PHE 60 - HA PHE 60 2.84 +/- 0.01 99.902% * 98.9231% (0.61 4.64 70.20) = 100.000% kept HN THR 118 - HA PHE 60 10.08 +/- 0.46 0.052% * 0.2641% (0.38 0.02 0.02) = 0.000% HN GLN 116 - HA PHE 60 10.45 +/- 0.49 0.042% * 0.1232% (0.18 0.02 0.02) = 0.000% HN GLU- 15 - HA PHE 60 15.52 +/- 0.66 0.004% * 0.6896% (0.98 0.02 0.02) = 0.000% Distance limit 3.63 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 = 5.0, residual support = 41.9: O HN ALA 61 - HA PHE 60 3.63 +/- 0.01 99.936% * 98.3501% (0.84 5.00 41.86) = 100.000% kept HE3 TRP 87 - HA PHE 60 15.08 +/- 0.49 0.020% * 0.2478% (0.53 0.02 0.02) = 0.000% HN ALA 91 - HA PHE 60 16.61 +/- 0.41 0.011% * 0.4223% (0.90 0.02 0.02) = 0.000% HN TRP 27 - HA PHE 60 17.94 +/- 0.38 0.007% * 0.4668% (0.99 0.02 0.02) = 0.000% HD1 TRP 87 - HA PHE 60 16.35 +/- 0.52 0.012% * 0.2111% (0.45 0.02 0.02) = 0.000% HN THR 39 - HA PHE 60 16.61 +/- 0.28 0.011% * 0.2292% (0.49 0.02 0.02) = 0.000% HN GLU- 36 - HA PHE 60 20.57 +/- 0.35 0.003% * 0.0727% (0.15 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.152, support = 0.738, residual support = 0.726: HA ALA 57 - HB2 PHE 60 3.95 +/- 0.20 91.287% * 42.7977% (0.15 0.75 0.74) = 98.389% kept HA ASP- 44 - HB2 PHE 60 6.03 +/- 0.51 8.569% * 7.3803% (1.00 0.02 2.42) = 1.593% HB THR 77 - HB2 PHE 60 14.61 +/- 0.36 0.037% * 7.2502% (0.98 0.02 0.02) = 0.007% HA ILE 103 - HB2 PHE 60 15.96 +/- 0.49 0.022% * 6.8280% (0.92 0.02 0.02) = 0.004% HA1 GLY 51 - HB2 PHE 60 15.19 +/- 0.29 0.029% * 2.7761% (0.38 0.02 0.02) = 0.002% HA SER 85 - HB2 PHE 60 19.07 +/- 0.42 0.008% * 7.2502% (0.98 0.02 0.02) = 0.001% HA THR 39 - HB2 PHE 60 17.16 +/- 0.39 0.014% * 3.6004% (0.49 0.02 0.02) = 0.001% HA GLU- 79 - HB2 PHE 60 17.82 +/- 0.43 0.011% * 4.1877% (0.57 0.02 0.02) = 0.001% HA GLU- 14 - HB2 PHE 60 17.05 +/- 0.81 0.015% * 3.0409% (0.41 0.02 0.02) = 0.001% HA ASP- 86 - HB2 PHE 60 20.80 +/- 0.50 0.004% * 3.6004% (0.49 0.02 0.02) = 0.000% HA ALA 12 - HB2 PHE 60 22.86 +/- 1.31 0.003% * 3.8916% (0.53 0.02 0.02) = 0.000% HA MET 11 - HB2 PHE 60 25.83 +/- 1.61 0.001% * 7.3967% (1.00 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 2 structures by 0.10 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 = 70.2: O QD PHE 60 - HB2 PHE 60 2.44 +/- 0.13 99.938% * 98.8202% (0.76 3.76 70.20) = 100.000% kept HN LYS+ 66 - HB2 PHE 60 8.87 +/- 0.27 0.045% * 0.1911% (0.28 0.02 0.02) = 0.000% QD PHE 55 - HB2 PHE 60 11.16 +/- 0.54 0.012% * 0.1360% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 PHE 60 13.30 +/- 0.31 0.004% * 0.1714% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - HB2 PHE 60 18.49 +/- 0.33 0.001% * 0.6813% (0.99 0.02 0.02) = 0.000% Distance limit 3.26 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 = 4.9, residual support = 41.9: HN ALA 61 - HB2 PHE 60 2.58 +/- 0.45 99.983% * 95.7403% (0.38 4.90 41.86) = 100.000% kept HD1 TRP 87 - HB2 PHE 60 15.86 +/- 0.59 0.003% * 0.9339% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HB2 PHE 60 15.21 +/- 0.44 0.004% * 0.4669% (0.45 0.02 0.02) = 0.000% HN TRP 27 - HB2 PHE 60 17.22 +/- 0.34 0.002% * 0.8339% (0.80 0.02 0.02) = 0.000% HN THR 39 - HB2 PHE 60 18.38 +/- 0.28 0.001% * 0.9613% (0.92 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 PHE 60 15.35 +/- 0.77 0.005% * 0.1607% (0.15 0.02 0.02) = 0.000% HN LYS+ 102 - HB2 PHE 60 19.23 +/- 0.87 0.001% * 0.3552% (0.34 0.02 0.02) = 0.000% HN GLU- 36 - HB2 PHE 60 21.82 +/- 0.38 0.000% * 0.5479% (0.53 0.02 0.02) = 0.000% Distance limit 3.55 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 = 70.2: O HN PHE 60 - HB2 PHE 60 2.33 +/- 0.23 99.986% * 98.8908% (0.61 4.50 70.20) = 100.000% kept HN THR 118 - HB2 PHE 60 11.91 +/- 0.71 0.006% * 0.2720% (0.38 0.02 0.02) = 0.000% HN GLU- 15 - HB2 PHE 60 15.87 +/- 0.85 0.001% * 0.7103% (0.98 0.02 0.02) = 0.000% HN GLN 116 - HB2 PHE 60 11.53 +/- 0.73 0.007% * 0.1269% (0.18 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.00 A, kept. Peak 2736 (0.58, 3.92, 62.21 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 3.31, residual support = 11.7: T QD1 LEU 63 - HA PHE 60 2.48 +/- 0.35 95.213% * 97.6732% (1.00 3.31 11.67) = 99.982% kept QD2 LEU 63 - HA PHE 60 4.43 +/- 0.29 4.178% * 0.3341% (0.57 0.02 11.67) = 0.015% QD2 LEU 115 - HA PHE 60 6.23 +/- 0.74 0.573% * 0.4929% (0.84 0.02 0.02) = 0.003% T QD1 LEU 73 - HA PHE 60 10.49 +/- 0.23 0.021% * 0.5901% (1.00 0.02 0.86) = 0.000% T QD1 LEU 104 - HA PHE 60 11.53 +/- 0.45 0.012% * 0.3341% (0.57 0.02 0.02) = 0.000% QD2 LEU 80 - HA PHE 60 15.03 +/- 0.44 0.002% * 0.4725% (0.80 0.02 0.02) = 0.000% QG1 VAL 83 - HA PHE 60 16.09 +/- 0.48 0.002% * 0.1033% (0.18 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 2737 (1.35, 3.92, 62.21 ppm): 15 chemical-shift based assignments, quality = 0.923, support = 1.5, residual support = 11.7: T HB2 LEU 63 - HA PHE 60 2.14 +/- 0.19 98.972% * 89.3097% (0.92 1.50 11.67) = 99.985% kept HB3 ASP- 44 - HA PHE 60 4.70 +/- 0.20 0.989% * 1.2644% (0.98 0.02 2.42) = 0.014% HB3 PRO 93 - HA PHE 60 8.95 +/- 0.40 0.021% * 1.1190% (0.87 0.02 0.02) = 0.000% HG LEU 98 - HA PHE 60 12.78 +/- 0.73 0.003% * 1.2449% (0.97 0.02 0.02) = 0.000% QB ALA 84 - HA PHE 60 13.92 +/- 0.26 0.001% * 1.1569% (0.90 0.02 0.02) = 0.000% QB ALA 124 - HA PHE 60 14.30 +/- 0.55 0.001% * 1.2871% (1.00 0.02 0.02) = 0.000% HB3 LEU 73 - HA PHE 60 11.22 +/- 0.28 0.005% * 0.1990% (0.15 0.02 0.86) = 0.000% HG2 LYS+ 111 - HA PHE 60 14.55 +/- 0.40 0.001% * 0.7824% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 106 - HA PHE 60 13.29 +/- 0.62 0.002% * 0.3981% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 112 - HA PHE 60 13.13 +/- 0.45 0.002% * 0.2872% (0.22 0.02 0.02) = 0.000% HB3 LEU 80 - HA PHE 60 17.17 +/- 1.27 0.000% * 1.0775% (0.84 0.02 0.02) = 0.000% HG2 LYS+ 99 - HA PHE 60 15.87 +/- 0.53 0.001% * 0.4400% (0.34 0.02 0.02) = 0.000% HB2 LEU 31 - HA PHE 60 18.21 +/- 0.50 0.000% * 0.8861% (0.69 0.02 0.02) = 0.000% HG2 LYS+ 38 - HA PHE 60 20.99 +/- 0.26 0.000% * 0.3217% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 102 - HA PHE 60 20.30 +/- 0.94 0.000% * 0.2259% (0.18 0.02 0.02) = 0.000% Distance limit 3.59 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 = 3.4: T QG2 VAL 18 - HA ALA 61 2.75 +/- 0.34 99.737% * 80.7297% (0.34 0.99 3.40) = 99.990% kept QD2 LEU 73 - HA ALA 61 8.99 +/- 0.36 0.092% * 4.1594% (0.87 0.02 0.02) = 0.005% QD1 ILE 56 - HA ALA 61 9.54 +/- 0.14 0.071% * 2.9084% (0.61 0.02 0.02) = 0.003% QG1 VAL 43 - HA ALA 61 10.99 +/- 0.34 0.030% * 2.7148% (0.57 0.02 0.02) = 0.001% QG2 THR 46 - HA ALA 61 9.86 +/- 0.44 0.060% * 1.1957% (0.25 0.02 0.02) = 0.001% T QG1 VAL 41 - HA ALA 61 13.39 +/- 0.37 0.009% * 3.6645% (0.76 0.02 0.02) = 0.000% HG LEU 31 - HA ALA 61 18.08 +/- 0.71 0.001% * 4.6276% (0.97 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 0 structures by 0.05 A, kept. Peak 2740 (0.42, 3.74, 54.57 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 2.42, residual support = 6.93: T QB ALA 64 - HA ALA 61 3.07 +/- 0.20 99.797% * 97.7673% (0.34 2.42 6.93) = 99.997% kept QD1 LEU 115 - HA ALA 61 9.05 +/- 0.52 0.171% * 1.3426% (0.57 0.02 0.02) = 0.002% T QG1 VAL 75 - HA ALA 61 12.25 +/- 0.85 0.032% * 0.8901% (0.38 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 0 structures by 0.00 A, kept. Peak 2741 (6.47, 3.74, 54.57 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 0.75, residual support = 6.93: HN ALA 64 - HA ALA 61 3.73 +/- 0.17 100.000% *100.0000% (0.84 0.75 6.93) = 100.000% kept Distance limit 4.05 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 = 2.76, residual support = 17.9: O HN ALA 61 - HA ALA 61 2.76 +/- 0.02 99.994% * 92.6783% (0.38 2.76 17.95) = 100.000% kept HN THR 39 - HA ALA 61 18.06 +/- 0.42 0.001% * 1.6523% (0.92 0.02 0.02) = 0.000% HN TRP 27 - HA ALA 61 18.35 +/- 0.44 0.001% * 1.4333% (0.80 0.02 0.02) = 0.000% HD1 TRP 87 - HA ALA 61 18.93 +/- 0.64 0.001% * 1.6053% (0.90 0.02 0.02) = 0.000% HN ALA 91 - HA ALA 61 19.30 +/- 0.45 0.001% * 0.8025% (0.45 0.02 0.02) = 0.000% HN GLU- 36 - HA ALA 61 21.74 +/- 0.43 0.000% * 0.9417% (0.53 0.02 0.02) = 0.000% HN LYS+ 102 - HA ALA 61 20.96 +/- 0.86 0.001% * 0.6106% (0.34 0.02 0.02) = 0.000% HE3 TRP 87 - HA ALA 61 18.68 +/- 0.64 0.001% * 0.2762% (0.15 0.02 0.02) = 0.000% Distance limit 3.64 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 = 0.726, support = 3.79, residual support = 70.2: O QD PHE 60 - HB3 PHE 60 2.48 +/- 0.15 93.996% * 98.3588% (0.73 3.79 70.20) = 99.973% kept QE PHE 59 - HB3 PHE 60 5.27 +/- 1.24 4.710% * 0.4620% (0.65 0.02 16.43) = 0.024% HN PHE 59 - HB3 PHE 60 5.19 +/- 0.24 1.254% * 0.1986% (0.28 0.02 16.43) = 0.003% HN LYS+ 66 - HB3 PHE 60 9.08 +/- 0.45 0.039% * 0.7126% (1.00 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PHE 60 18.26 +/- 0.42 0.001% * 0.2680% (0.38 0.02 0.02) = 0.000% Distance limit 3.27 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 = 70.2: O HN PHE 60 - HB3 PHE 60 2.43 +/- 0.27 99.998% * 98.2113% (0.20 4.63 70.20) = 100.000% kept HN GLU- 15 - HB3 PHE 60 16.17 +/- 1.22 0.002% * 1.7887% (0.84 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2745 (7.75, 2.97, 40.02 ppm): 5 chemical-shift based assignments, quality = 0.863, support = 0.02, residual support = 0.02: HD1 TRP 87 - HB3 PHE 60 15.28 +/- 0.79 42.549% * 23.9067% (0.95 0.02 0.02) = 51.117% kept HN THR 39 - HB3 PHE 60 17.97 +/- 0.32 15.893% * 23.3294% (0.92 0.02 0.02) = 18.632% kept HN LYS+ 102 - HB3 PHE 60 18.47 +/- 0.86 13.661% * 20.2366% (0.80 0.02 0.02) = 13.892% kept HN TRP 27 - HB3 PHE 60 17.01 +/- 0.38 22.332% * 8.6206% (0.34 0.02 0.02) = 9.674% kept HN GLU- 36 - HB3 PHE 60 21.42 +/- 0.39 5.564% * 23.9067% (0.95 0.02 0.02) = 6.684% kept Distance limit 3.65 A violated in 20 structures by 9.56 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 = 5.07: HA LYS+ 81 - QB ALA 84 2.20 +/- 0.18 99.985% * 85.9051% (0.33 2.00 5.07) = 100.000% kept T HA ASN 28 - QB ALA 84 11.10 +/- 0.37 0.007% * 2.3248% (0.89 0.02 0.02) = 0.000% HA LEU 115 - QB ALA 84 14.97 +/- 0.24 0.001% * 2.2586% (0.87 0.02 0.02) = 0.000% HA1 GLY 101 - QB ALA 84 14.80 +/- 1.70 0.001% * 1.4258% (0.55 0.02 0.02) = 0.000% HA ARG+ 54 - QB ALA 84 16.57 +/- 0.43 0.001% * 2.1845% (0.84 0.02 0.02) = 0.000% HA THR 26 - QB ALA 84 12.54 +/- 0.45 0.003% * 0.3886% (0.15 0.02 0.02) = 0.000% T HA ALA 34 - QB ALA 84 16.89 +/- 0.43 0.001% * 1.9246% (0.74 0.02 0.02) = 0.000% HA GLU- 114 - QB ALA 84 16.90 +/- 0.38 0.001% * 1.0354% (0.40 0.02 0.02) = 0.000% HA GLU- 36 - QB ALA 84 20.55 +/- 0.52 0.000% * 0.6280% (0.24 0.02 0.02) = 0.000% T HA ALA 124 - QB ALA 84 25.41 +/- 0.83 0.000% * 1.9246% (0.74 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.243, support = 0.0198, residual support = 11.4: HA SER 85 - QB ALA 84 3.69 +/- 0.03 75.361% * 3.3557% (0.15 0.02 17.34) = 65.444% kept HB THR 77 - QB ALA 84 4.80 +/- 0.46 18.033% * 3.3557% (0.15 0.02 0.02) = 15.660% kept HA ASP- 86 - QB ALA 84 6.45 +/- 0.03 2.649% * 18.8652% (0.84 0.02 0.02) = 12.932% kept HA TRP 87 - QB ALA 84 6.22 +/- 0.11 3.317% * 6.0469% (0.27 0.02 0.02) = 5.191% kept T HA ASP- 44 - QB ALA 84 8.24 +/- 0.26 0.624% * 4.3040% (0.19 0.02 0.02) = 0.695% HA LEU 104 - QB ALA 84 16.09 +/- 0.21 0.011% * 20.9887% (0.93 0.02 0.02) = 0.061% HA GLU- 14 - QB ALA 84 20.90 +/- 0.77 0.002% * 20.0763% (0.89 0.02 0.02) = 0.012% HA ALA 12 - QB ALA 84 24.84 +/- 1.60 0.001% * 18.1658% (0.81 0.02 0.02) = 0.004% HA MET 11 - QB ALA 84 27.08 +/- 1.74 0.001% * 4.8419% (0.21 0.02 0.02) = 0.001% Distance limit 3.29 A violated in 3 structures by 0.24 A, kept. Peak 2748 (7.60, 1.35, 18.25 ppm): 7 chemical-shift based assignments, quality = 0.298, support = 3.92, residual support = 17.3: O HN ALA 84 - QB ALA 84 1.98 +/- 0.05 99.963% * 94.3883% (0.30 3.92 17.33) = 100.000% kept HD21 ASN 28 - QB ALA 84 8.89 +/- 0.34 0.013% * 1.4002% (0.87 0.02 0.02) = 0.000% HZ2 TRP 87 - QB ALA 84 8.57 +/- 0.21 0.016% * 1.1337% (0.70 0.02 0.02) = 0.000% QE PHE 60 - QB ALA 84 10.13 +/- 0.30 0.006% * 0.2734% (0.17 0.02 0.02) = 0.000% HN ILE 56 - QB ALA 84 14.10 +/- 0.39 0.001% * 1.0724% (0.66 0.02 0.02) = 0.000% HN LYS+ 111 - QB ALA 84 12.95 +/- 0.40 0.001% * 0.4819% (0.30 0.02 0.02) = 0.000% HN LEU 63 - QB ALA 84 16.51 +/- 0.27 0.000% * 1.2501% (0.77 0.02 0.02) = 0.000% Distance limit 2.99 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 = 3.27, residual support = 17.3: HN SER 85 - QB ALA 84 2.61 +/- 0.07 98.524% * 98.5884% (0.77 3.27 17.34) = 99.996% kept HN LEU 80 - QB ALA 84 5.41 +/- 0.39 1.462% * 0.2325% (0.30 0.02 0.02) = 0.003% HN GLN 32 - QB ALA 84 14.38 +/- 0.43 0.004% * 0.7532% (0.97 0.02 0.02) = 0.000% HN CYS 53 - QB ALA 84 12.53 +/- 0.41 0.008% * 0.1162% (0.15 0.02 0.02) = 0.000% HN ALA 34 - QB ALA 84 15.56 +/- 0.44 0.002% * 0.3097% (0.40 0.02 0.02) = 0.000% Distance limit 3.28 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 = 0.925, support = 0.02, residual support = 26.8: HN LEU 123 - QB ALA 120 3.93 +/- 0.13 94.577% * 42.6516% (0.94 0.02 27.76) = 96.610% kept HN ALA 124 - QB ALA 120 6.36 +/- 0.12 5.416% * 26.1005% (0.57 0.02 0.02) = 3.386% kept HE21 GLN 17 - QB ALA 120 19.74 +/- 1.12 0.006% * 31.2479% (0.69 0.02 0.02) = 0.005% Distance limit 2.81 A violated in 20 structures by 1.09 A, eliminated. Peak unassigned. Peak 2752 (4.25, 1.48, 18.41 ppm): 7 chemical-shift based assignments, quality = 0.536, support = 1.71, residual support = 5.51: T HA SER 117 - QB ALA 120 2.85 +/- 0.14 99.983% * 93.9970% (0.54 1.71 5.51) = 100.000% kept HA ALA 57 - QB ALA 120 14.10 +/- 0.15 0.007% * 1.8416% (0.89 0.02 0.02) = 0.000% HA THR 39 - QB ALA 120 16.02 +/- 0.44 0.003% * 1.1022% (0.54 0.02 0.02) = 0.000% HA ILE 103 - QB ALA 120 14.53 +/- 0.41 0.006% * 0.3409% (0.17 0.02 0.02) = 0.000% HA1 GLY 51 - QB ALA 120 21.60 +/- 0.32 0.001% * 1.3373% (0.65 0.02 0.02) = 0.000% HA GLU- 79 - QB ALA 120 26.10 +/- 0.30 0.000% * 0.9476% (0.46 0.02 0.02) = 0.000% T HB THR 26 - QB ALA 120 25.50 +/- 0.42 0.000% * 0.4334% (0.21 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2753 (7.73, 1.43, 17.92 ppm): 12 chemical-shift based assignments, quality = 0.965, support = 4.01, residual support = 17.9: O HN ALA 61 - QB ALA 61 2.05 +/- 0.07 99.967% * 96.8567% (0.97 4.01 17.95) = 100.000% kept HN ALA 91 - QB ALA 110 8.90 +/- 0.63 0.017% * 0.3669% (0.73 0.02 0.02) = 0.000% HN ALA 61 - QB ALA 110 9.40 +/- 0.48 0.012% * 0.3572% (0.71 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 110 13.85 +/- 0.61 0.001% * 0.2688% (0.54 0.02 0.02) = 0.000% HN ALA 91 - QB ALA 61 16.18 +/- 0.38 0.000% * 0.4958% (0.99 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 61 16.71 +/- 0.40 0.000% * 0.4486% (0.90 0.02 0.02) = 0.000% HE3 TRP 87 - QB ALA 61 16.73 +/- 0.51 0.000% * 0.3632% (0.73 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 110 14.69 +/- 0.52 0.001% * 0.1029% (0.21 0.02 0.02) = 0.000% HN TRP 27 - QB ALA 110 19.01 +/- 0.57 0.000% * 0.3320% (0.66 0.02 0.02) = 0.000% HN THR 39 - QB ALA 61 17.08 +/- 0.33 0.000% * 0.1544% (0.31 0.02 0.02) = 0.000% HD1 TRP 87 - QB ALA 61 16.89 +/- 0.55 0.000% * 0.1391% (0.28 0.02 0.02) = 0.000% HN THR 39 - QB ALA 110 22.02 +/- 0.52 0.000% * 0.1143% (0.23 0.02 0.02) = 0.000% Distance limit 2.87 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 = 9.57: O HN ALA 110 - QB ALA 110 2.14 +/- 0.13 99.918% * 97.0559% (0.87 2.12 9.57) = 100.000% kept HN PHE 45 - QB ALA 110 8.02 +/- 0.48 0.040% * 0.6830% (0.65 0.02 0.02) = 0.000% HN PHE 45 - QB ALA 61 10.06 +/- 0.27 0.010% * 0.5054% (0.48 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 61 8.88 +/- 0.27 0.021% * 0.2172% (0.21 0.02 0.02) = 0.000% HN ASP- 44 - QB ALA 110 10.64 +/- 0.51 0.007% * 0.2936% (0.28 0.02 0.02) = 0.000% HN ALA 110 - QB ALA 61 12.29 +/- 0.28 0.003% * 0.6777% (0.64 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 61 19.56 +/- 0.48 0.000% * 0.2412% (0.23 0.02 0.02) = 0.000% HN GLU- 25 - QB ALA 110 20.98 +/- 0.64 0.000% * 0.3259% (0.31 0.02 0.02) = 0.000% Distance limit 3.19 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 = 0.997, support = 2.79, residual support = 8.31: HN ASP- 62 - QB ALA 61 2.71 +/- 0.09 90.075% * 96.2308% (1.00 2.79 8.31) = 99.971% kept HN PHE 55 - QB ALA 110 4.24 +/- 0.55 8.736% * 0.2295% (0.33 0.02 0.47) = 0.023% HN ARG+ 54 - QB ALA 110 5.75 +/- 0.39 1.087% * 0.4440% (0.64 0.02 0.02) = 0.006% HN ARG+ 54 - QB ALA 61 10.16 +/- 0.22 0.033% * 0.6001% (0.87 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 110 10.58 +/- 0.46 0.027% * 0.5108% (0.74 0.02 0.02) = 0.000% HN PHE 55 - QB ALA 61 9.87 +/- 0.17 0.039% * 0.3101% (0.45 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 61 16.79 +/- 0.42 0.002% * 0.6781% (0.98 0.02 0.02) = 0.000% HN LEU 31 - QB ALA 110 20.07 +/- 0.59 0.001% * 0.5018% (0.73 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 61 19.31 +/- 0.33 0.001% * 0.2844% (0.41 0.02 0.02) = 0.000% HN LYS+ 38 - QB ALA 110 23.91 +/- 0.52 0.000% * 0.2105% (0.30 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.852, support = 0.02, residual support = 0.02: HA LEU 104 - HB2 ASP- 62 17.93 +/- 0.62 41.104% * 28.1529% (1.00 0.02 0.02) = 50.571% kept HA GLU- 14 - HB2 ASP- 62 18.41 +/- 0.55 35.104% * 21.5631% (0.76 0.02 0.02) = 33.080% kept HA ALA 12 - HB2 ASP- 62 23.87 +/- 1.47 8.171% * 18.2527% (0.65 0.02 0.02) = 6.518% kept HA TRP 87 - HB2 ASP- 62 22.13 +/- 0.61 11.551% * 12.6499% (0.45 0.02 0.02) = 6.385% kept HA ASP- 86 - HB2 ASP- 62 26.32 +/- 0.55 4.069% * 19.3814% (0.69 0.02 0.02) = 3.446% kept Distance limit 3.49 A violated in 20 structures by 11.94 A, eliminated. Peak unassigned. Peak 2757 (4.32, 2.45, 41.28 ppm): 5 chemical-shift based assignments, quality = 0.814, support = 0.02, residual support = 0.02: HA LEU 104 - HB3 ASP- 62 19.10 +/- 0.76 33.149% * 28.1529% (0.98 0.02 0.02) = 41.737% kept HA GLU- 14 - HB3 ASP- 62 18.33 +/- 0.64 42.329% * 21.5631% (0.75 0.02 0.02) = 40.820% kept HA ALA 12 - HB3 ASP- 62 23.82 +/- 1.48 9.307% * 18.2527% (0.63 0.02 0.02) = 7.597% kept HA TRP 87 - HB3 ASP- 62 22.86 +/- 0.45 11.102% * 12.6499% (0.44 0.02 0.02) = 6.281% kept T HA ASP- 86 - HB3 ASP- 62 26.97 +/- 0.40 4.113% * 19.3814% (0.67 0.02 0.02) = 3.565% kept Distance limit 3.22 A violated in 20 structures by 12.61 A, eliminated. Peak unassigned. Peak 2758 (6.93, 4.22, 57.45 ppm): 1 chemical-shift based assignment, quality = 0.154, support = 1.02, residual support = 3.77: HN LYS+ 65 - HA ASP- 62 3.37 +/- 0.19 100.000% *100.0000% (0.15 1.02 3.77) = 100.000% kept Distance limit 3.66 A violated in 0 structures by 0.01 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 2.82 +/- 0.01 99.991% * 98.6058% (1.00 3.84 41.03) = 100.000% kept HN ARG+ 54 - HA ASP- 62 15.85 +/- 0.24 0.003% * 0.4467% (0.87 0.02 0.02) = 0.000% HN PHE 55 - HA ASP- 62 14.86 +/- 0.17 0.005% * 0.2309% (0.45 0.02 0.02) = 0.000% HN LEU 31 - HA ASP- 62 21.23 +/- 0.36 0.001% * 0.5048% (0.98 0.02 0.02) = 0.000% HN LYS+ 38 - HA ASP- 62 22.07 +/- 0.36 0.000% * 0.2117% (0.41 0.02 0.02) = 0.000% Distance limit 3.32 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 2.71 +/- 0.41 99.962% * 98.7158% (0.97 5.25 42.54) = 100.000% kept HN ILE 56 - HB2 ASP- 62 11.69 +/- 0.27 0.026% * 0.3492% (0.90 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 ASP- 62 13.09 +/- 0.30 0.011% * 0.2049% (0.53 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 ASP- 62 21.20 +/- 0.72 0.001% * 0.1895% (0.49 0.02 0.02) = 0.000% HN ALA 84 - HB2 ASP- 62 23.05 +/- 0.48 0.000% * 0.2049% (0.53 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 ASP- 62 24.45 +/- 0.53 0.000% * 0.2675% (0.69 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 ASP- 62 27.75 +/- 1.02 0.000% * 0.0682% (0.18 0.02 0.02) = 0.000% Distance limit 3.82 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 2.57 +/- 0.20 99.997% * 98.1832% (0.69 3.84 41.03) = 100.000% kept HN ARG+ 54 - HB2 ASP- 62 14.84 +/- 0.40 0.003% * 0.7189% (0.97 0.02 0.02) = 0.000% HN LYS+ 38 - HB2 ASP- 62 22.39 +/- 0.51 0.000% * 0.6461% (0.87 0.02 0.02) = 0.000% HN LEU 31 - HB2 ASP- 62 21.58 +/- 0.42 0.000% * 0.4518% (0.61 0.02 0.02) = 0.000% Distance limit 3.14 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 3.54 +/- 0.31 99.856% * 98.7158% (0.95 5.25 42.54) = 100.000% kept HN ILE 56 - HB3 ASP- 62 11.41 +/- 0.37 0.104% * 0.3492% (0.88 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 ASP- 62 13.49 +/- 0.29 0.036% * 0.2049% (0.52 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 ASP- 62 21.96 +/- 0.48 0.002% * 0.1895% (0.48 0.02 0.02) = 0.000% HN ALA 84 - HB3 ASP- 62 23.44 +/- 0.36 0.001% * 0.2049% (0.52 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 ASP- 62 24.97 +/- 0.47 0.001% * 0.2675% (0.67 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 ASP- 62 28.44 +/- 0.79 0.000% * 0.0682% (0.17 0.02 0.02) = 0.000% Distance limit 3.69 A violated in 0 structures by 0.02 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 2.41 +/- 0.20 99.993% * 98.6058% (0.98 3.84 41.03) = 100.000% kept HN ARG+ 54 - HB3 ASP- 62 14.32 +/- 0.47 0.002% * 0.4467% (0.85 0.02 0.02) = 0.000% HN PHE 55 - HB3 ASP- 62 13.00 +/- 0.44 0.004% * 0.2309% (0.44 0.02 0.02) = 0.000% HN LEU 31 - HB3 ASP- 62 22.19 +/- 0.46 0.000% * 0.5048% (0.96 0.02 0.02) = 0.000% HN LYS+ 38 - HB3 ASP- 62 23.27 +/- 0.64 0.000% * 0.2117% (0.40 0.02 0.02) = 0.000% Distance limit 3.25 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 = 1.0, support = 1.95, residual support = 5.63: QB LYS+ 66 - HA LEU 63 2.60 +/- 0.34 97.598% * 94.5829% (1.00 1.95 5.63) = 99.986% kept QB LYS+ 65 - HA LEU 63 5.29 +/- 0.23 2.174% * 0.5487% (0.57 0.02 1.38) = 0.013% HG LEU 123 - HA LEU 63 7.97 +/- 0.84 0.203% * 0.5487% (0.57 0.02 0.02) = 0.001% HB2 LEU 71 - HA LEU 63 12.13 +/- 0.39 0.013% * 0.5099% (0.53 0.02 0.02) = 0.000% HB VAL 41 - HA LEU 63 13.46 +/- 0.38 0.007% * 0.9168% (0.95 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 63 15.13 +/- 0.61 0.003% * 0.8692% (0.90 0.02 0.02) = 0.000% HG12 ILE 103 - HA LEU 63 17.06 +/- 0.66 0.002% * 0.8095% (0.84 0.02 0.02) = 0.000% QB LYS+ 102 - HA LEU 63 17.02 +/- 0.64 0.002% * 0.6657% (0.69 0.02 0.02) = 0.000% HB3 PRO 52 - HA LEU 63 19.29 +/- 0.49 0.001% * 0.5487% (0.57 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 2765 (7.29, 3.50, 57.67 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 1.61, residual support = 5.63: HN LYS+ 66 - HA LEU 63 3.33 +/- 0.18 92.365% * 95.3921% (0.53 1.61 5.63) = 99.929% kept QD PHE 60 - HA LEU 63 6.44 +/- 0.49 2.087% * 2.1731% (0.97 0.02 11.67) = 0.051% QE PHE 59 - HA LEU 63 5.64 +/- 0.68 5.548% * 0.3047% (0.14 0.02 0.99) = 0.019% HN LYS+ 81 - HA LEU 63 24.66 +/- 0.48 0.001% * 2.1301% (0.95 0.02 0.02) = 0.000% Distance limit 3.66 A violated in 0 structures by 0.00 A, kept. Peak 2766 (7.59, 3.50, 57.67 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.54, residual support = 243.6: O HN LEU 63 - HA LEU 63 2.78 +/- 0.03 99.987% * 99.0656% (1.00 7.54 243.62) = 100.000% kept HN ILE 56 - HA LEU 63 14.49 +/- 0.22 0.005% * 0.2611% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HA LEU 63 14.40 +/- 0.50 0.005% * 0.1913% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HA LEU 63 18.79 +/- 0.44 0.001% * 0.0813% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HA LEU 63 22.10 +/- 0.47 0.000% * 0.1913% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HA LEU 63 22.33 +/- 0.53 0.000% * 0.1282% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HA LEU 63 24.56 +/- 0.76 0.000% * 0.0813% (0.31 0.02 0.02) = 0.000% Distance limit 3.35 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 = 11.7: T HA PHE 60 - HB2 LEU 63 2.14 +/- 0.19 99.916% * 86.6046% (0.49 1.50 11.67) = 99.999% kept HA LYS+ 65 - HB2 LEU 63 7.62 +/- 0.15 0.055% * 0.4155% (0.18 0.02 1.38) = 0.000% HA ALA 120 - HB2 LEU 63 10.19 +/- 0.58 0.011% * 1.2481% (0.53 0.02 0.02) = 0.000% HA LYS+ 121 - HB2 LEU 63 11.61 +/- 0.60 0.005% * 2.1899% (0.92 0.02 0.02) = 0.000% QB SER 117 - HB2 LEU 63 11.77 +/- 0.62 0.005% * 2.3253% (0.98 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 63 13.00 +/- 0.14 0.002% * 2.0578% (0.87 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 63 11.45 +/- 0.41 0.005% * 0.5282% (0.22 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 63 19.24 +/- 0.22 0.000% * 2.2894% (0.97 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 63 18.91 +/- 0.31 0.000% * 1.8130% (0.76 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 63 20.71 +/- 0.32 0.000% * 0.5282% (0.22 0.02 0.02) = 0.000% Distance limit 4.13 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 = 7.29, residual support = 55.1: HN ALA 64 - HB2 LEU 63 2.72 +/- 0.22 100.000% *100.0000% (0.57 7.29 55.13) = 100.000% kept Distance limit 3.76 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 = 2.49, residual support = 18.7: QE PHE 72 - HB2 LEU 63 2.77 +/- 0.70 99.989% * 99.3071% (0.99 2.49 18.73) = 100.000% kept HN ALA 47 - HB2 LEU 63 15.10 +/- 0.32 0.009% * 0.3614% (0.45 0.02 0.02) = 0.000% HD22 ASN 28 - HB2 LEU 63 19.07 +/- 0.47 0.002% * 0.3314% (0.41 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.02 A, kept. Peak 2770 (7.59, 1.34, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.97, residual support = 243.6: O HN LEU 63 - HB2 LEU 63 2.17 +/- 0.09 99.993% * 99.1158% (1.00 7.97 243.62) = 100.000% kept HN ILE 56 - HB2 LEU 63 12.45 +/- 0.34 0.003% * 0.2470% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB2 LEU 63 12.43 +/- 0.61 0.003% * 0.1810% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HB2 LEU 63 16.71 +/- 0.50 0.001% * 0.0769% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HB2 LEU 63 19.33 +/- 0.50 0.000% * 0.1810% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LEU 63 20.11 +/- 0.48 0.000% * 0.1213% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LEU 63 23.32 +/- 0.86 0.000% * 0.0769% (0.31 0.02 0.02) = 0.000% Distance limit 3.34 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 4.33 +/- 0.08 99.850% * 98.5495% (0.76 4.54 42.54) = 99.999% kept HN PHE 55 - HB2 LEU 63 14.55 +/- 0.33 0.069% * 0.5093% (0.90 0.02 0.02) = 0.000% HN LEU 31 - HB2 LEU 63 17.16 +/- 0.46 0.026% * 0.4743% (0.84 0.02 0.02) = 0.000% HN ARG+ 54 - HB2 LEU 63 15.72 +/- 0.25 0.044% * 0.2335% (0.41 0.02 0.02) = 0.000% HN ALA 88 - HB2 LEU 63 19.87 +/- 0.29 0.011% * 0.2335% (0.41 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 1 structures by 0.11 A, kept. Peak 2772 (6.48, 0.88, 41.55 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 6.83, residual support = 55.1: HN ALA 64 - HB3 LEU 63 3.31 +/- 0.38 100.000% *100.0000% (0.57 6.83 55.13) = 100.000% kept Distance limit 4.10 A violated in 0 structures by 0.02 A, kept. Peak 2773 (6.72, 0.88, 41.55 ppm): 2 chemical-shift based assignments, quality = 0.867, support = 3.27, residual support = 18.7: T HZ PHE 72 - HB3 LEU 63 2.70 +/- 0.88 99.988% * 99.8912% (0.87 3.27 18.73) = 100.000% kept HZ2 TRP 27 - HB3 LEU 63 14.83 +/- 0.74 0.012% * 0.1088% (0.15 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 2 structures by 0.04 A, kept. Peak 2774 (7.59, 0.88, 41.55 ppm): 7 chemical-shift based assignments, quality = 0.998, support = 7.6, residual support = 243.6: O HN LEU 63 - HB3 LEU 63 3.43 +/- 0.10 99.933% * 99.0731% (1.00 7.60 243.62) = 100.000% kept HN ILE 56 - HB3 LEU 63 14.03 +/- 0.37 0.022% * 0.2590% (0.99 0.02 0.02) = 0.000% HN LYS+ 111 - HB3 LEU 63 13.38 +/- 0.72 0.029% * 0.1897% (0.73 0.02 0.02) = 0.000% HZ2 TRP 87 - HB3 LEU 63 16.32 +/- 0.56 0.009% * 0.0806% (0.31 0.02 0.02) = 0.000% HN ALA 84 - HB3 LEU 63 19.73 +/- 0.69 0.003% * 0.1897% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB3 LEU 63 19.96 +/- 0.65 0.003% * 0.1272% (0.49 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LEU 63 22.54 +/- 0.89 0.001% * 0.0806% (0.31 0.02 0.02) = 0.000% Distance limit 3.66 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 = 7.58, residual support = 243.6: HN LEU 63 - HG LEU 63 3.04 +/- 0.52 97.874% * 98.9454% (0.76 7.58 243.62) = 99.998% kept QE PHE 60 - HG LEU 63 6.94 +/- 0.73 2.065% * 0.0676% (0.20 0.02 11.67) = 0.001% HN ILE 56 - HG LEU 63 12.78 +/- 0.72 0.021% * 0.2209% (0.65 0.02 0.02) = 0.000% HN LYS+ 111 - HG LEU 63 12.07 +/- 0.77 0.031% * 0.0949% (0.28 0.02 0.02) = 0.000% HZ2 TRP 87 - HG LEU 63 17.70 +/- 0.92 0.005% * 0.2610% (0.76 0.02 0.02) = 0.000% HD21 ASN 28 - HG LEU 63 21.61 +/- 1.22 0.002% * 0.3152% (0.92 0.02 0.02) = 0.000% HN ALA 84 - HG LEU 63 20.68 +/- 0.60 0.002% * 0.0949% (0.28 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 3 structures by 0.08 A, kept. Peak 2776 (3.94, 0.58, 26.34 ppm): 30 chemical-shift based assignments, quality = 0.135, support = 3.31, residual support = 11.7: T HA PHE 60 - QD1 LEU 63 2.48 +/- 0.35 99.101% * 57.9524% (0.14 3.31 11.67) = 99.973% kept HA ALA 120 - QD1 LEU 63 7.50 +/- 0.62 0.234% * 2.4471% (0.95 0.02 0.02) = 0.010% HA LYS+ 121 - QD1 LEU 63 8.09 +/- 0.46 0.133% * 2.3880% (0.92 0.02 0.02) = 0.006% QB SER 117 - QD1 LEU 63 8.01 +/- 0.50 0.140% * 1.5690% (0.61 0.02 0.02) = 0.004% HA LYS+ 65 - QD1 LEU 63 8.46 +/- 0.24 0.079% * 1.4646% (0.57 0.02 1.38) = 0.002% HB THR 94 - QD1 LEU 63 9.65 +/- 0.29 0.034% * 2.4965% (0.97 0.02 0.02) = 0.001% HA LYS+ 121 - QD1 LEU 104 8.20 +/- 0.80 0.127% * 0.5845% (0.23 0.02 0.02) = 0.001% HB THR 94 - QD1 LEU 73 11.41 +/- 0.51 0.013% * 2.4965% (0.97 0.02 0.02) = 0.001% HA2 GLY 16 - QD1 LEU 73 11.48 +/- 0.76 0.014% * 1.6735% (0.65 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 63 11.44 +/- 0.72 0.013% * 1.6735% (0.65 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 73 12.34 +/- 0.48 0.009% * 1.6735% (0.65 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 73 12.53 +/- 0.54 0.008% * 1.4646% (0.57 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 104 11.16 +/- 0.88 0.018% * 0.5990% (0.23 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 73 14.29 +/- 0.23 0.004% * 2.5811% (1.00 0.02 0.02) = 0.000% T HA PHE 60 - QD1 LEU 73 10.49 +/- 0.23 0.022% * 0.3501% (0.14 0.02 0.86) = 0.000% QB SER 117 - QD1 LEU 104 11.13 +/- 0.53 0.017% * 0.3841% (0.15 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 63 15.91 +/- 0.37 0.002% * 2.5811% (1.00 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 63 16.01 +/- 0.31 0.002% * 2.2439% (0.87 0.02 0.02) = 0.000% HA LYS+ 121 - QD1 LEU 73 17.15 +/- 0.47 0.001% * 2.3880% (0.92 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 63 16.45 +/- 0.39 0.001% * 1.6735% (0.65 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 104 14.20 +/- 0.31 0.004% * 0.6111% (0.24 0.02 0.02) = 0.000% HA ALA 120 - QD1 LEU 73 18.00 +/- 0.52 0.001% * 2.4471% (0.95 0.02 0.02) = 0.000% QB SER 117 - QD1 LEU 73 16.97 +/- 0.42 0.001% * 1.5690% (0.61 0.02 0.02) = 0.000% HA LYS+ 65 - QD1 LEU 104 14.22 +/- 0.55 0.004% * 0.3585% (0.14 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 104 14.66 +/- 1.20 0.003% * 0.4096% (0.16 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 73 19.47 +/- 0.28 0.001% * 2.2439% (0.87 0.02 0.02) = 0.000% T HA PHE 60 - QD1 LEU 104 11.53 +/- 0.45 0.013% * 0.0857% (0.03 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 104 17.46 +/- 0.25 0.001% * 0.4096% (0.16 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 104 21.78 +/- 0.26 0.000% * 0.6318% (0.24 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 104 24.57 +/- 0.37 0.000% * 0.5493% (0.21 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2777 (6.37, 0.58, 26.34 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 1.91, residual support = 14.3: T HZ3 TRP 27 - QD1 LEU 73 1.99 +/- 0.30 99.925% * 95.4057% (0.49 1.91 14.27) = 99.999% kept HZ PHE 45 - QD1 LEU 73 7.47 +/- 0.45 0.049% * 1.4920% (0.73 0.02 0.02) = 0.001% T HZ3 TRP 27 - QD1 LEU 63 10.27 +/- 0.71 0.012% * 1.0002% (0.49 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 63 11.80 +/- 0.46 0.004% * 1.4920% (0.73 0.02 0.02) = 0.000% T HZ3 TRP 27 - QD1 LEU 104 10.74 +/- 0.56 0.008% * 0.2448% (0.12 0.02 0.02) = 0.000% HZ PHE 45 - QD1 LEU 104 13.64 +/- 0.30 0.001% * 0.3652% (0.18 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.636, support = 1.05, residual support = 5.19: QE PHE 59 - QD1 LEU 63 2.14 +/- 0.26 87.285% * 16.6197% (0.49 0.64 0.99) = 60.706% kept QD PHE 60 - QD1 LEU 63 3.27 +/- 0.46 12.086% * 77.6704% (0.87 1.69 11.67) = 39.283% kept HN LYS+ 66 - QD1 LEU 63 6.30 +/- 0.16 0.152% * 1.0034% (0.95 0.02 5.63) = 0.006% HN PHE 59 - QD1 LEU 63 5.43 +/- 0.40 0.400% * 0.1858% (0.18 0.02 0.99) = 0.003% QD PHE 60 - QD1 LEU 73 7.92 +/- 0.16 0.038% * 0.9201% (0.87 0.02 0.86) = 0.001% QE PHE 59 - QD1 LEU 73 11.10 +/- 0.91 0.006% * 0.5163% (0.49 0.02 0.02) = 0.000% HN LYS+ 66 - QD1 LEU 73 12.79 +/- 0.31 0.002% * 1.0034% (0.95 0.02 0.02) = 0.000% QE PHE 59 - QD1 LEU 104 9.27 +/- 0.46 0.015% * 0.1264% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 73 11.76 +/- 0.53 0.003% * 0.5580% (0.53 0.02 0.02) = 0.000% QD PHE 60 - QD1 LEU 104 10.53 +/- 0.47 0.007% * 0.2252% (0.21 0.02 0.02) = 0.000% HN LYS+ 66 - QD1 LEU 104 12.31 +/- 0.45 0.003% * 0.2456% (0.23 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 73 14.47 +/- 0.20 0.001% * 0.1858% (0.18 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 63 17.90 +/- 0.50 0.000% * 0.5580% (0.53 0.02 0.02) = 0.000% HN PHE 59 - QD1 LEU 104 15.19 +/- 0.51 0.001% * 0.0455% (0.04 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 104 20.64 +/- 0.40 0.000% * 0.1366% (0.13 0.02 0.02) = 0.000% Distance limit 3.07 A violated in 0 structures by 0.00 A, kept. Peak 2779 (7.60, 0.58, 26.34 ppm): 21 chemical-shift based assignments, quality = 0.764, support = 6.55, residual support = 243.5: HN LEU 63 - QD1 LEU 63 3.53 +/- 0.21 72.619% * 96.9468% (0.76 6.55 243.62) = 99.960% kept QE PHE 60 - QD1 LEU 63 4.53 +/- 0.60 21.061% * 0.0766% (0.20 0.02 11.67) = 0.023% HD21 ASN 28 - QD1 LEU 73 6.87 +/- 0.33 1.394% * 0.3575% (0.92 0.02 0.15) = 0.007% HZ2 TRP 87 - QD1 LEU 73 7.01 +/- 0.52 1.298% * 0.2960% (0.76 0.02 0.02) = 0.005% QE PHE 60 - QD1 LEU 73 6.17 +/- 0.28 2.577% * 0.0766% (0.20 0.02 0.86) = 0.003% HN ILE 56 - QD1 LEU 63 9.98 +/- 0.36 0.147% * 0.2505% (0.65 0.02 0.02) = 0.001% HN LYS+ 111 - QD1 LEU 63 8.81 +/- 0.51 0.331% * 0.1077% (0.28 0.02 0.02) = 0.001% HN ALA 84 - QD1 LEU 73 9.93 +/- 0.58 0.160% * 0.1077% (0.28 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 73 12.21 +/- 0.25 0.042% * 0.2960% (0.76 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 63 13.09 +/- 0.59 0.028% * 0.2960% (0.76 0.02 0.02) = 0.000% HZ2 TRP 87 - QD1 LEU 104 10.97 +/- 0.34 0.082% * 0.0724% (0.19 0.02 0.02) = 0.000% HN LEU 63 - QD1 LEU 104 12.16 +/- 0.54 0.043% * 0.0724% (0.19 0.02 0.02) = 0.000% QE PHE 60 - QD1 LEU 104 9.87 +/- 0.76 0.159% * 0.0188% (0.05 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 63 16.54 +/- 0.84 0.007% * 0.3575% (0.92 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 73 16.69 +/- 0.24 0.006% * 0.2505% (0.65 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 63 15.51 +/- 0.48 0.010% * 0.1077% (0.28 0.02 0.02) = 0.000% HD21 ASN 28 - QD1 LEU 104 15.56 +/- 0.45 0.010% * 0.0875% (0.23 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 73 16.35 +/- 0.51 0.008% * 0.1077% (0.28 0.02 0.02) = 0.000% HN LYS+ 111 - QD1 LEU 104 15.58 +/- 0.25 0.010% * 0.0264% (0.07 0.02 0.02) = 0.000% HN ILE 56 - QD1 LEU 104 18.98 +/- 0.45 0.003% * 0.0613% (0.16 0.02 0.02) = 0.000% HN ALA 84 - QD1 LEU 104 17.27 +/- 0.35 0.005% * 0.0264% (0.07 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 1 structures by 0.04 A, kept. Peak 2782 (6.47, 2.84, 53.98 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.23, residual support = 20.5: O HN ALA 64 - HA ALA 64 2.81 +/- 0.04 100.000% *100.0000% (0.97 4.23 20.53) = 100.000% kept Distance limit 3.55 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 = 0.79, support = 2.92, residual support = 40.5: T QD PHE 72 - HA ALA 64 3.01 +/- 0.30 64.457% * 61.3617% (0.87 2.96 40.46) = 74.393% kept T HZ PHE 72 - HA ALA 64 3.42 +/- 0.48 35.537% * 38.3096% (0.57 2.83 40.46) = 25.607% kept QE PHE 45 - HA ALA 64 13.70 +/- 0.36 0.007% * 0.3287% (0.69 0.02 0.02) = 0.000% Distance limit 3.58 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 = 4.02: HN LEU 67 - HA ALA 64 3.13 +/- 0.19 99.837% * 91.2017% (0.87 0.98 4.02) = 99.997% kept QE PHE 95 - HA ALA 64 9.64 +/- 0.30 0.131% * 2.1107% (0.98 0.02 0.02) = 0.003% HE3 TRP 27 - HA ALA 64 13.34 +/- 0.51 0.019% * 1.2191% (0.57 0.02 0.02) = 0.000% HN THR 23 - HA ALA 64 17.74 +/- 0.34 0.003% * 2.1343% (0.99 0.02 0.02) = 0.000% QD PHE 55 - HA ALA 64 17.24 +/- 0.43 0.004% * 1.3930% (0.65 0.02 0.02) = 0.000% HD2 HIS 22 - HA ALA 64 16.07 +/- 0.94 0.006% * 0.8082% (0.38 0.02 0.02) = 0.000% HD1 TRP 49 - HA ALA 64 22.24 +/- 0.44 0.001% * 1.1329% (0.53 0.02 0.02) = 0.000% Distance limit 4.07 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 = 1.84, residual support = 8.15: QG2 VAL 18 - QB ALA 64 2.30 +/- 0.46 97.715% * 94.5729% (0.84 1.84 8.15) = 99.987% kept QD1 ILE 19 - QB ALA 64 5.89 +/- 1.22 1.268% * 0.4631% (0.38 0.02 0.02) = 0.006% QD2 LEU 73 - QB ALA 64 5.50 +/- 0.35 0.779% * 0.4631% (0.38 0.02 0.38) = 0.004% QG1 VAL 43 - QB ALA 64 7.74 +/- 0.36 0.105% * 1.2094% (0.98 0.02 0.02) = 0.001% QG1 VAL 41 - QB ALA 64 8.85 +/- 0.36 0.047% * 1.2229% (0.99 0.02 0.02) = 0.001% QG2 THR 46 - QB ALA 64 9.32 +/- 0.45 0.039% * 0.8959% (0.73 0.02 0.02) = 0.000% QD1 ILE 56 - QB ALA 64 9.67 +/- 0.26 0.031% * 0.2161% (0.18 0.02 0.02) = 0.000% HG LEU 31 - QB ALA 64 12.79 +/- 0.72 0.006% * 0.6491% (0.53 0.02 0.02) = 0.000% QD2 LEU 104 - QB ALA 64 11.72 +/- 0.48 0.010% * 0.3076% (0.25 0.02 0.02) = 0.000% Distance limit 2.94 A violated in 0 structures by 0.01 A, kept. Peak 2787 (1.44, 0.40, 18.57 ppm): 13 chemical-shift based assignments, quality = 0.922, support = 1.16, residual support = 5.79: QB ALA 61 - QB ALA 64 4.31 +/- 0.15 51.816% * 18.5716% (0.92 1.07 6.93) = 56.731% kept HB3 LEU 67 - QB ALA 64 5.22 +/- 0.56 18.256% * 23.6375% (0.99 1.27 4.02) = 25.439% kept QG LYS+ 66 - QB ALA 64 6.04 +/- 0.38 7.480% * 22.1763% (0.98 1.20 7.00) = 9.779% kept HG LEU 73 - QB ALA 64 7.17 +/- 0.34 2.647% * 30.1935% (0.87 1.85 0.38) = 4.711% kept HG LEU 67 - QB ALA 64 5.83 +/- 1.01 14.235% * 3.8959% (0.28 0.75 4.02) = 3.269% kept HG12 ILE 19 - QB ALA 64 6.96 +/- 0.63 3.677% * 0.2433% (0.65 0.02 0.02) = 0.053% HG LEU 40 - QB ALA 64 8.48 +/- 1.17 1.324% * 0.1411% (0.38 0.02 0.02) = 0.011% QB ALA 110 - QB ALA 64 11.36 +/- 0.49 0.161% * 0.2731% (0.73 0.02 0.02) = 0.003% HB3 LEU 115 - QB ALA 64 10.69 +/- 0.72 0.236% * 0.1411% (0.38 0.02 0.02) = 0.002% HG LEU 80 - QB ALA 64 14.21 +/- 1.10 0.046% * 0.2874% (0.76 0.02 0.02) = 0.001% HD3 LYS+ 121 - QB ALA 64 13.28 +/- 0.99 0.073% * 0.0580% (0.15 0.02 0.02) = 0.000% HG2 LYS+ 102 - QB ALA 64 17.34 +/- 1.00 0.014% * 0.2874% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - QB ALA 64 14.86 +/- 1.30 0.036% * 0.0938% (0.25 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 1 structures by 0.10 A, kept. Peak 2788 (1.44, 2.84, 53.98 ppm): 13 chemical-shift based assignments, quality = 0.924, support = 1.92, residual support = 4.15: HB3 LEU 67 - HA ALA 64 3.90 +/- 0.57 64.257% * 47.6074% (0.99 1.95 4.02) = 86.295% kept HG LEU 67 - HA ALA 64 4.79 +/- 0.97 26.726% * 12.3322% (0.28 1.80 4.02) = 9.298% kept QG LYS+ 66 - HA ALA 64 6.33 +/- 0.31 4.153% * 37.1778% (0.98 1.54 7.00) = 4.356% kept QB ALA 61 - HA ALA 64 6.79 +/- 0.12 2.789% * 0.4552% (0.92 0.02 6.93) = 0.036% HG LEU 73 - HA ALA 64 9.20 +/- 0.31 0.449% * 0.4277% (0.87 0.02 0.38) = 0.005% HG LEU 40 - HA ALA 64 8.64 +/- 1.27 1.021% * 0.1851% (0.38 0.02 0.02) = 0.005% HG12 ILE 19 - HA ALA 64 9.47 +/- 0.77 0.451% * 0.3190% (0.65 0.02 0.02) = 0.004% HB3 LEU 115 - HA ALA 64 12.99 +/- 0.84 0.060% * 0.1851% (0.38 0.02 0.02) = 0.000% QB ALA 110 - HA ALA 64 14.57 +/- 0.56 0.030% * 0.3580% (0.73 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA ALA 64 14.34 +/- 1.44 0.044% * 0.0761% (0.15 0.02 0.02) = 0.000% HG LEU 80 - HA ALA 64 18.36 +/- 1.28 0.007% * 0.3768% (0.76 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA ALA 64 19.58 +/- 1.20 0.006% * 0.3768% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - HA ALA 64 19.16 +/- 1.48 0.006% * 0.1229% (0.25 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 0 structures by 0.01 A, kept. Peak 2789 (2.28, 0.40, 18.57 ppm): 9 chemical-shift based assignments, quality = 0.764, support = 2.81, residual support = 40.5: T HB3 PHE 72 - QB ALA 64 2.65 +/- 0.44 98.233% * 95.6121% (0.76 2.81 40.46) = 99.985% kept QG GLU- 15 - QB ALA 64 7.17 +/- 0.78 0.769% * 0.8430% (0.95 0.02 0.02) = 0.007% HB2 ASP- 44 - QB ALA 64 6.17 +/- 0.37 0.827% * 0.7730% (0.87 0.02 0.02) = 0.007% QG GLU- 14 - QB ALA 64 8.87 +/- 0.89 0.103% * 0.7444% (0.84 0.02 0.02) = 0.001% HG12 ILE 119 - QB ALA 64 9.69 +/- 0.49 0.055% * 0.3040% (0.34 0.02 0.02) = 0.000% QB MET 11 - QB ALA 64 15.16 +/- 1.02 0.004% * 0.7992% (0.90 0.02 0.02) = 0.000% QG GLN 90 - QB ALA 64 15.63 +/- 0.80 0.004% * 0.6122% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - QB ALA 64 16.20 +/- 0.68 0.003% * 0.1561% (0.18 0.02 0.02) = 0.000% HG3 GLU- 36 - QB ALA 64 16.33 +/- 1.13 0.003% * 0.1561% (0.18 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 2790 (3.74, 0.40, 18.57 ppm): 5 chemical-shift based assignments, quality = 0.998, support = 2.42, residual support = 6.93: T HA ALA 61 - QB ALA 64 3.07 +/- 0.20 99.169% * 98.4833% (1.00 2.42 6.93) = 99.994% kept HD2 PRO 68 - QB ALA 64 7.28 +/- 0.31 0.648% * 0.7539% (0.92 0.02 0.02) = 0.005% HD3 PRO 58 - QB ALA 64 9.43 +/- 0.22 0.120% * 0.3975% (0.49 0.02 0.02) = 0.000% HA VAL 75 - QB ALA 64 10.80 +/- 0.32 0.056% * 0.2036% (0.25 0.02 0.02) = 0.000% HA VAL 24 - QB ALA 64 15.11 +/- 0.50 0.007% * 0.1616% (0.20 0.02 0.02) = 0.000% Distance limit 3.61 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 = 8.15: HA VAL 18 - QB ALA 64 3.19 +/- 0.28 99.028% * 92.8642% (0.90 1.84 8.15) = 99.995% kept HA VAL 70 - QB ALA 64 7.20 +/- 0.36 0.874% * 0.4639% (0.41 0.02 0.02) = 0.004% HA GLN 116 - QB ALA 64 12.00 +/- 0.51 0.042% * 0.4639% (0.41 0.02 0.02) = 0.000% HA LYS+ 33 - QB ALA 64 13.81 +/- 0.41 0.017% * 0.8193% (0.73 0.02 0.02) = 0.000% HA SER 48 - QB ALA 64 15.42 +/- 0.46 0.008% * 1.0674% (0.95 0.02 0.02) = 0.000% HA GLU- 29 - QB ALA 64 15.24 +/- 0.43 0.009% * 0.9788% (0.87 0.02 0.02) = 0.000% HA GLN 32 - QB ALA 64 15.47 +/- 0.46 0.008% * 0.8193% (0.73 0.02 0.02) = 0.000% HD2 PRO 52 - QB ALA 64 15.39 +/- 0.57 0.009% * 0.5936% (0.53 0.02 0.02) = 0.000% HA ALA 88 - QB ALA 64 18.64 +/- 0.43 0.003% * 0.8623% (0.76 0.02 0.02) = 0.000% HB2 SER 82 - QB ALA 64 19.85 +/- 0.65 0.002% * 1.0674% (0.95 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 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 2.95 +/- 0.16 99.484% * 89.6774% (0.49 1.22 2.45) = 99.984% kept T HA VAL 42 - QB ALA 64 7.45 +/- 0.40 0.444% * 2.9525% (0.98 0.02 0.02) = 0.015% HA THR 46 - QB ALA 64 11.43 +/- 0.39 0.032% * 1.2383% (0.41 0.02 0.02) = 0.000% HA ALA 110 - QB ALA 64 12.62 +/- 0.44 0.018% * 1.1305% (0.38 0.02 0.02) = 0.000% T HA PHE 55 - QB ALA 64 14.07 +/- 0.27 0.009% * 2.0690% (0.69 0.02 0.02) = 0.000% HA SER 37 - QB ALA 64 14.18 +/- 0.42 0.009% * 1.4661% (0.49 0.02 0.02) = 0.000% HA GLN 90 - QB ALA 64 16.38 +/- 0.81 0.004% * 1.4661% (0.49 0.02 0.02) = 0.000% Distance limit 4.06 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 = 8.15: HN VAL 18 - QB ALA 64 3.27 +/- 0.33 99.947% * 99.5979% (1.00 2.25 8.15) = 100.000% kept HN SER 13 - QB ALA 64 12.73 +/- 0.72 0.039% * 0.2467% (0.28 0.02 0.02) = 0.000% HN GLU- 29 - QB ALA 64 14.58 +/- 0.45 0.014% * 0.1554% (0.18 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2795 (6.70, 0.40, 18.57 ppm): 3 chemical-shift based assignments, quality = 0.867, support = 4.88, residual support = 40.5: T QD PHE 72 - QB ALA 64 2.46 +/- 0.29 96.504% * 99.4110% (0.87 4.88 40.46) = 99.990% kept HZ PHE 72 - QB ALA 64 4.39 +/- 0.33 3.480% * 0.2661% (0.57 0.02 40.46) = 0.010% QE PHE 45 - QB ALA 64 10.80 +/- 0.31 0.016% * 0.3229% (0.69 0.02 0.02) = 0.000% Distance limit 3.46 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 = 20.5: O HN ALA 64 - QB ALA 64 2.04 +/- 0.08 100.000% *100.0000% (0.57 4.23 20.53) = 100.000% kept Distance limit 3.11 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 = 158.7: O HN LYS+ 65 - HA LYS+ 65 2.83 +/- 0.04 99.995% * 99.9629% (0.71 6.08 158.70) = 100.000% kept HN LYS+ 65 - HA LYS+ 121 14.96 +/- 0.58 0.005% * 0.0371% (0.08 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.842, support = 0.0199, residual support = 0.0199: HN GLY 16 - HA LYS+ 65 7.07 +/- 0.57 70.511% * 34.8898% (0.87 0.02 0.02) = 96.065% kept HN SER 117 - HA LYS+ 121 8.25 +/- 0.25 29.030% * 3.1809% (0.08 0.02 0.02) = 3.606% kept HN SER 117 - HA LYS+ 65 18.20 +/- 0.50 0.251% * 28.1870% (0.71 0.02 0.02) = 0.276% HN GLY 16 - HA LYS+ 121 19.65 +/- 0.96 0.171% * 3.9373% (0.10 0.02 0.02) = 0.026% HN SER 82 - HA LYS+ 65 27.06 +/- 0.60 0.023% * 26.7825% (0.67 0.02 0.02) = 0.025% HN SER 82 - HA LYS+ 121 29.54 +/- 0.57 0.014% * 3.0224% (0.08 0.02 0.02) = 0.002% Distance limit 3.46 A violated in 20 structures by 3.19 A, eliminated. Peak unassigned. Peak 2799 (6.93, 0.40, 18.57 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 4.74, residual support = 27.9: HN LYS+ 65 - QB ALA 64 2.70 +/- 0.21 100.000% *100.0000% (0.31 4.74 27.92) = 100.000% kept Distance limit 3.33 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 = 4.05, residual support = 40.5: QE PHE 72 - HA ALA 64 2.82 +/- 0.32 99.998% * 99.3425% (0.65 4.05 40.46) = 100.000% kept HD22 ASN 28 - HA ALA 64 18.05 +/- 0.57 0.002% * 0.6575% (0.87 0.02 0.02) = 0.000% Distance limit 3.49 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 = 1.73, residual support = 3.77: HA ASP- 62 - QB LYS+ 65 2.23 +/- 0.24 99.998% * 97.7617% (0.80 1.73 3.77) = 100.000% kept HA SER 117 - QB LYS+ 65 15.06 +/- 0.53 0.001% * 0.3134% (0.22 0.02 0.02) = 0.000% HB THR 26 - QB LYS+ 65 19.90 +/- 0.59 0.000% * 0.7970% (0.57 0.02 0.02) = 0.000% HA SER 82 - QB LYS+ 65 26.07 +/- 0.45 0.000% * 0.9107% (0.65 0.02 0.02) = 0.000% HA GLU- 25 - QB LYS+ 65 23.41 +/- 0.54 0.000% * 0.2172% (0.15 0.02 0.02) = 0.000% Distance limit 3.46 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 = 6.59, residual support = 158.7: O HN LYS+ 65 - QB LYS+ 65 2.23 +/- 0.12 100.000% *100.0000% (0.76 6.59 158.70) = 100.000% kept Distance limit 2.86 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 = 5.88, residual support = 26.5: HN LYS+ 66 - QB LYS+ 65 3.04 +/- 0.07 99.294% * 98.6949% (0.53 5.88 26.54) = 99.996% kept QD PHE 60 - QB LYS+ 65 7.23 +/- 0.28 0.568% * 0.6155% (0.97 0.02 0.02) = 0.004% QE PHE 59 - QB LYS+ 65 9.13 +/- 0.23 0.137% * 0.0863% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 65 23.41 +/- 0.52 0.000% * 0.6033% (0.95 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 0 structures by 0.02 A, kept. Peak 2804 (6.93, 1.50, 25.13 ppm): 1 chemical-shift based assignment, quality = 0.309, support = 5.4, residual support = 158.7: HN LYS+ 65 - HG2 LYS+ 65 2.86 +/- 0.56 100.000% *100.0000% (0.31 5.40 158.70) = 100.000% kept Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 2805 (3.97, 1.38, 25.13 ppm): 44 chemical-shift based assignments, quality = 0.867, support = 5.27, residual support = 158.7: O T HA LYS+ 65 - HG3 LYS+ 65 3.01 +/- 0.68 96.203% * 92.7091% (0.87 5.27 158.70) = 99.990% kept T HA GLN 32 - HG3 LYS+ 33 6.13 +/- 0.91 2.944% * 0.2404% (0.59 0.02 12.56) = 0.008% HA2 GLY 16 - HG3 LYS+ 65 7.66 +/- 1.52 0.487% * 0.3245% (0.80 0.02 0.02) = 0.002% HA2 GLY 16 - HG3 LYS+ 33 13.82 +/- 1.55 0.034% * 0.2802% (0.69 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 102 14.05 +/- 1.89 0.028% * 0.2265% (0.56 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 106 9.78 +/- 0.94 0.140% * 0.0298% (0.07 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 106 12.04 +/- 0.79 0.037% * 0.1100% (0.27 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 65 15.00 +/- 0.77 0.010% * 0.1817% (0.45 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 33 17.20 +/- 1.12 0.006% * 0.3036% (0.75 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 106 14.79 +/- 0.83 0.011% * 0.1362% (0.34 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 106 12.27 +/- 0.64 0.040% * 0.0230% (0.06 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 65 19.95 +/- 1.38 0.003% * 0.3515% (0.87 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 102 18.68 +/- 0.95 0.003% * 0.2641% (0.65 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 102 18.16 +/- 0.94 0.004% * 0.2133% (0.53 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 106 15.43 +/- 0.49 0.010% * 0.0762% (0.19 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 33 20.69 +/- 1.16 0.002% * 0.2802% (0.69 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 65 20.46 +/- 1.57 0.002% * 0.1666% (0.41 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 106 18.54 +/- 0.89 0.003% * 0.1168% (0.29 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 102 16.94 +/- 1.52 0.006% * 0.0446% (0.11 0.02 0.02) = 0.000% T HD2 PRO 52 - HG3 LYS+ 106 20.30 +/- 0.95 0.002% * 0.1475% (0.36 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 106 20.44 +/- 0.63 0.002% * 0.1475% (0.36 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 65 20.39 +/- 1.39 0.002% * 0.1010% (0.25 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 102 21.10 +/- 1.42 0.002% * 0.1479% (0.36 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 65 17.77 +/- 0.70 0.004% * 0.0548% (0.14 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 65 19.22 +/- 1.08 0.003% * 0.0710% (0.18 0.02 0.02) = 0.000% T HA GLN 32 - HG3 LYS+ 65 23.66 +/- 1.19 0.001% * 0.2784% (0.69 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 102 24.53 +/- 1.82 0.001% * 0.2641% (0.65 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 102 18.77 +/- 0.96 0.003% * 0.0578% (0.14 0.02 0.02) = 0.000% QB SER 85 - HG3 LYS+ 65 25.44 +/- 1.02 0.001% * 0.3245% (0.80 0.02 0.02) = 0.000% T HA LYS+ 65 - HG3 LYS+ 102 24.64 +/- 1.12 0.001% * 0.2861% (0.71 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 33 23.68 +/- 0.76 0.001% * 0.2264% (0.56 0.02 0.02) = 0.000% HA2 GLY 16 - HG3 LYS+ 106 22.33 +/- 0.90 0.001% * 0.1362% (0.34 0.02 0.02) = 0.000% HA ALA 120 - HG3 LYS+ 33 24.29 +/- 1.42 0.001% * 0.1569% (0.39 0.02 0.02) = 0.000% HA ALA 88 - HG3 LYS+ 65 27.00 +/- 1.05 0.000% * 0.2621% (0.65 0.02 0.02) = 0.000% HB THR 94 - HG3 LYS+ 33 21.21 +/- 0.48 0.001% * 0.0613% (0.15 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 33 28.35 +/- 0.82 0.000% * 0.3036% (0.75 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 33 25.70 +/- 0.92 0.000% * 0.1439% (0.36 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 106 22.88 +/- 1.00 0.001% * 0.0699% (0.17 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 106 21.24 +/- 0.93 0.001% * 0.0424% (0.10 0.02 0.02) = 0.000% HD2 PRO 52 - HG3 LYS+ 102 29.59 +/- 1.04 0.000% * 0.2861% (0.71 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 33 24.10 +/- 0.87 0.001% * 0.0873% (0.22 0.02 0.02) = 0.000% T HA LYS+ 121 - HG3 LYS+ 33 22.91 +/- 1.50 0.001% * 0.0474% (0.12 0.02 0.02) = 0.000% QB SER 48 - HG3 LYS+ 102 27.89 +/- 0.79 0.000% * 0.0822% (0.20 0.02 0.02) = 0.000% HA SER 48 - HG3 LYS+ 102 30.43 +/- 0.93 0.000% * 0.1356% (0.33 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.03 A, kept. Peak 2806 (7.81, 1.38, 25.13 ppm): 12 chemical-shift based assignments, quality = 0.336, support = 2.87, residual support = 20.4: HN ASP- 105 - HG3 LYS+ 106 3.92 +/- 0.13 98.663% * 91.6861% (0.34 2.87 20.40) = 99.983% kept HN ASP- 105 - HG3 LYS+ 102 9.26 +/- 1.10 1.099% * 1.2383% (0.65 0.02 0.02) = 0.015% HN ALA 88 - HG3 LYS+ 106 11.56 +/- 0.86 0.171% * 0.4515% (0.24 0.02 0.02) = 0.001% HN ASP- 105 - HG3 LYS+ 33 17.06 +/- 0.63 0.015% * 1.3140% (0.69 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 102 16.92 +/- 0.94 0.016% * 0.8755% (0.46 0.02 0.02) = 0.000% HN ASP- 105 - HG3 LYS+ 65 19.19 +/- 0.49 0.007% * 1.5216% (0.80 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 65 17.17 +/- 1.27 0.016% * 0.2932% (0.15 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 33 21.66 +/- 0.81 0.004% * 0.9290% (0.49 0.02 0.02) = 0.000% HN ALA 88 - HG3 LYS+ 65 26.09 +/- 1.07 0.001% * 1.0758% (0.57 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 106 19.98 +/- 0.74 0.006% * 0.1231% (0.06 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 33 29.12 +/- 0.55 0.001% * 0.2532% (0.13 0.02 0.02) = 0.000% HN PHE 55 - HG3 LYS+ 102 29.68 +/- 1.02 0.001% * 0.2386% (0.13 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 2807 (7.29, 4.07, 57.65 ppm): 4 chemical-shift based assignments, quality = 0.526, support = 5.03, residual support = 112.3: O HN LYS+ 66 - HA LYS+ 66 2.91 +/- 0.02 99.897% * 98.4780% (0.53 5.03 112.29) = 100.000% kept QD PHE 60 - HA LYS+ 66 10.24 +/- 0.20 0.053% * 0.7178% (0.97 0.02 0.02) = 0.000% QE PHE 59 - HA LYS+ 66 10.47 +/- 0.60 0.049% * 0.1007% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - HA LYS+ 66 28.65 +/- 0.51 0.000% * 0.7036% (0.95 0.02 0.02) = 0.000% Distance limit 3.29 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 = 4.98, residual support = 112.3: O HN LYS+ 66 - QB LYS+ 66 2.32 +/- 0.08 99.819% * 98.4632% (0.53 4.98 112.29) = 99.999% kept QD PHE 60 - QB LYS+ 66 8.07 +/- 0.27 0.058% * 0.7247% (0.97 0.02 0.02) = 0.000% QE PHE 59 - QB LYS+ 66 7.32 +/- 0.70 0.122% * 0.1016% (0.14 0.02 0.02) = 0.000% HN LYS+ 81 - QB LYS+ 66 24.68 +/- 0.50 0.000% * 0.7104% (0.95 0.02 0.02) = 0.000% Distance limit 3.16 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 = 4.66, residual support = 112.3: HN LYS+ 66 - QG LYS+ 66 2.85 +/- 0.39 90.480% * 98.2015% (0.53 4.66 112.29) = 99.995% kept HN LYS+ 66 - HG LEU 67 5.27 +/- 1.03 8.655% * 0.0325% (0.04 0.02 10.33) = 0.003% QD PHE 60 - QG LYS+ 66 8.47 +/- 0.37 0.135% * 0.7733% (0.97 0.02 0.02) = 0.001% QE PHE 59 - QG LYS+ 66 7.81 +/- 0.85 0.373% * 0.1084% (0.14 0.02 0.02) = 0.000% QD PHE 60 - HG LEU 67 8.90 +/- 0.84 0.149% * 0.0595% (0.07 0.02 0.02) = 0.000% QE PHE 59 - HG LEU 67 9.00 +/- 1.69 0.208% * 0.0083% (0.01 0.02 0.02) = 0.000% HN LYS+ 81 - QG LYS+ 66 25.12 +/- 0.59 0.000% * 0.7580% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HG LEU 67 25.81 +/- 0.94 0.000% * 0.0584% (0.07 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2810 (7.29, 1.51, 29.56 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 4.71, residual support = 112.3: HN LYS+ 66 - QD LYS+ 66 4.03 +/- 0.32 96.273% * 98.1242% (0.53 4.71 112.29) = 99.995% kept QD PHE 60 - QD LYS+ 66 10.01 +/- 0.41 0.420% * 0.7651% (0.97 0.02 0.02) = 0.003% QE PHE 59 - QD LYS+ 66 9.57 +/- 0.76 0.648% * 0.1073% (0.14 0.02 0.02) = 0.001% QE PHE 59 - HD2 LYS+ 121 7.80 +/- 0.96 2.486% * 0.0133% (0.02 0.02 0.02) = 0.000% QD PHE 60 - HD2 LYS+ 121 12.60 +/- 0.82 0.115% * 0.0951% (0.12 0.02 0.02) = 0.000% HN LYS+ 66 - HD2 LYS+ 121 14.29 +/- 1.08 0.056% * 0.0519% (0.07 0.02 0.02) = 0.000% HN LYS+ 81 - QD LYS+ 66 26.75 +/- 0.67 0.001% * 0.7499% (0.95 0.02 0.02) = 0.000% HN LYS+ 81 - HD2 LYS+ 121 27.38 +/- 1.10 0.001% * 0.0932% (0.12 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 2811 (1.45, 1.98, 42.52 ppm): 13 chemical-shift based assignments, quality = 0.478, support = 3.25, residual support = 61.3: O T HB3 LEU 67 - HB2 LEU 67 1.75 +/- 0.00 92.276% * 32.9364% (0.47 2.94 61.31) = 86.011% kept O HG LEU 67 - HB2 LEU 67 2.71 +/- 0.22 7.619% * 64.8733% (0.53 5.16 61.31) = 13.988% kept QG LYS+ 66 - HB2 LEU 67 5.99 +/- 0.46 0.069% * 0.2894% (0.61 0.02 10.33) = 0.001% T HG LEU 40 - HB2 LEU 67 7.64 +/- 1.53 0.021% * 0.2894% (0.61 0.02 0.02) = 0.000% QB ALA 61 - HB2 LEU 67 8.48 +/- 0.41 0.008% * 0.1687% (0.35 0.02 0.02) = 0.000% HG LEU 73 - HB2 LEU 67 10.50 +/- 0.50 0.002% * 0.3344% (0.70 0.02 0.02) = 0.000% T HB3 LEU 115 - HB2 LEU 67 13.41 +/- 1.28 0.001% * 0.2894% (0.61 0.02 0.02) = 0.000% QB ALA 120 - HB2 LEU 67 11.42 +/- 1.01 0.001% * 0.0963% (0.20 0.02 0.02) = 0.000% HG12 ILE 19 - HB2 LEU 67 11.21 +/- 0.82 0.001% * 0.0771% (0.16 0.02 0.02) = 0.000% T HG LEU 115 - HB2 LEU 67 13.82 +/- 1.44 0.001% * 0.0963% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 102 - HB2 LEU 67 18.62 +/- 1.58 0.000% * 0.3457% (0.72 0.02 0.02) = 0.000% QB ALA 110 - HB2 LEU 67 15.61 +/- 0.91 0.000% * 0.0963% (0.20 0.02 0.02) = 0.000% HG LEU 80 - HB2 LEU 67 20.02 +/- 1.18 0.000% * 0.1069% (0.22 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 = 3.25, residual support = 61.3: O T QD1 LEU 67 - HB2 LEU 67 2.21 +/- 0.18 99.785% * 97.5746% (0.70 3.25 61.31) = 99.999% kept T QD2 LEU 40 - HB2 LEU 67 7.41 +/- 0.93 0.080% * 0.6102% (0.71 0.02 0.02) = 0.001% QD2 LEU 71 - HB2 LEU 67 7.40 +/- 0.57 0.129% * 0.1921% (0.22 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 LEU 67 13.54 +/- 1.08 0.002% * 0.5583% (0.65 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LEU 67 14.20 +/- 1.00 0.002% * 0.4985% (0.58 0.02 0.02) = 0.000% HB VAL 75 - HB2 LEU 67 15.97 +/- 0.76 0.001% * 0.4276% (0.50 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 LEU 67 14.62 +/- 1.44 0.001% * 0.1386% (0.16 0.02 0.02) = 0.000% Distance limit 2.91 A violated in 0 structures by 0.00 A, kept. Peak 2813 (5.01, 0.92, 24.07 ppm): 2 chemical-shift based assignments, quality = 0.526, support = 2.76, residual support = 61.3: HA LEU 67 - QD2 LEU 67 2.42 +/- 0.49 99.998% * 98.8214% (0.53 2.76 61.31) = 100.000% kept HA ASP- 76 - QD2 LEU 67 17.69 +/- 0.86 0.002% * 1.1786% (0.87 0.02 0.02) = 0.000% Distance limit 2.95 A violated in 1 structures by 0.06 A, kept. Peak 2814 (1.47, 0.98, 27.63 ppm): 10 chemical-shift based assignments, quality = 0.726, support = 3.23, residual support = 61.3: O HG LEU 67 - QD1 LEU 67 2.10 +/- 0.02 98.862% * 95.9102% (0.73 3.23 61.31) = 99.992% kept HB3 LEU 40 - QD1 LEU 67 5.70 +/- 1.20 0.567% * 0.7544% (0.92 0.02 0.02) = 0.005% T HG LEU 40 - QD1 LEU 67 5.93 +/- 1.57 0.479% * 0.4957% (0.61 0.02 0.02) = 0.003% QB ALA 120 - QD1 LEU 67 8.60 +/- 1.91 0.039% * 0.8172% (1.00 0.02 0.02) = 0.000% T HG LEU 115 - QD1 LEU 67 10.80 +/- 2.03 0.010% * 0.8172% (1.00 0.02 0.02) = 0.000% HB3 LEU 115 - QD1 LEU 67 10.41 +/- 1.70 0.010% * 0.4957% (0.61 0.02 0.02) = 0.000% T HG LEU 73 - QD1 LEU 67 9.02 +/- 0.95 0.022% * 0.1431% (0.18 0.02 0.02) = 0.000% T HB2 LYS+ 74 - QD1 LEU 67 10.74 +/- 1.24 0.008% * 0.2522% (0.31 0.02 0.02) = 0.000% QG2 THR 26 - QD1 LEU 67 12.64 +/- 1.27 0.003% * 0.1106% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD1 LEU 67 14.76 +/- 1.73 0.001% * 0.2038% (0.25 0.02 0.02) = 0.000% Distance limit 2.99 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 = 0.309, support = 3.25, residual support = 61.3: O T HB2 LEU 67 - QD1 LEU 67 2.21 +/- 0.18 99.153% * 90.5499% (0.31 3.25 61.31) = 99.992% kept HG2 PRO 68 - QD1 LEU 67 7.21 +/- 0.57 0.189% * 1.6675% (0.92 0.02 17.73) = 0.004% QB GLU- 15 - QD1 LEU 67 8.37 +/- 2.31 0.533% * 0.5023% (0.28 0.02 0.02) = 0.003% HB ILE 19 - QD1 LEU 67 9.91 +/- 1.69 0.035% * 1.5670% (0.87 0.02 0.02) = 0.001% HB2 GLN 17 - QD1 LEU 67 9.16 +/- 1.80 0.072% * 0.5023% (0.28 0.02 0.02) = 0.000% QB GLU- 114 - QD1 LEU 67 11.69 +/- 2.02 0.006% * 1.4465% (0.80 0.02 0.02) = 0.000% HB2 LEU 115 - QD1 LEU 67 11.56 +/- 1.77 0.006% * 1.2409% (0.69 0.02 0.02) = 0.000% HG3 PRO 58 - QD1 LEU 67 12.47 +/- 0.94 0.003% * 1.3117% (0.73 0.02 0.02) = 0.000% HB2 LYS+ 111 - QD1 LEU 67 15.32 +/- 1.97 0.001% * 0.4022% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - QD1 LEU 67 19.91 +/- 1.29 0.000% * 0.8099% (0.45 0.02 0.02) = 0.000% Distance limit 3.19 A violated in 0 structures by 0.00 A, kept. Peak 2816 (0.93, 1.46, 26.01 ppm): 6 chemical-shift based assignments, quality = 0.867, support = 3.17, residual support = 61.3: O QD2 LEU 67 - HG LEU 67 2.11 +/- 0.01 92.524% * 99.3602% (0.87 3.17 61.31) = 99.988% kept T QD1 LEU 40 - HG LEU 67 5.22 +/- 1.75 1.966% * 0.4379% (0.61 0.02 0.02) = 0.009% QD2 LEU 67 - QG LYS+ 66 5.09 +/- 1.29 4.174% * 0.0482% (0.07 0.02 10.33) = 0.002% QG2 ILE 119 - HG LEU 67 7.73 +/- 1.84 0.097% * 0.1114% (0.15 0.02 0.02) = 0.000% QG2 ILE 119 - QG LYS+ 66 4.59 +/- 0.67 1.207% * 0.0086% (0.01 0.02 0.02) = 0.000% QD1 LEU 40 - QG LYS+ 66 8.31 +/- 0.84 0.032% * 0.0337% (0.05 0.02 0.02) = 0.000% Distance limit 3.10 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 = 0.365, support = 0.02, residual support = 0.02: QD1 LEU 104 - QD1 LEU 67 7.12 +/- 1.37 93.699% * 12.0360% (0.22 0.02 0.02) = 79.048% kept QG2 ILE 89 - QD1 LEU 67 12.50 +/- 0.67 4.359% * 52.9912% (0.98 0.02 0.02) = 16.190% kept QG1 VAL 83 - QD1 LEU 67 15.00 +/- 0.58 1.943% * 34.9728% (0.65 0.02 0.02) = 4.762% kept Distance limit 3.15 A violated in 20 structures by 3.88 A, eliminated. Peak unassigned. Peak 2818 (6.71, 0.98, 27.63 ppm): 3 chemical-shift based assignments, quality = 0.945, support = 3.91, residual support = 35.0: T HZ PHE 72 - QD1 LEU 67 2.32 +/- 0.69 81.073% * 86.1166% (0.97 4.00 35.01) = 96.402% kept T QD PHE 72 - QD1 LEU 67 4.04 +/- 0.78 18.923% * 13.7721% (0.41 1.50 35.01) = 3.598% kept QE PHE 45 - QD1 LEU 67 12.03 +/- 0.50 0.004% * 0.1114% (0.25 0.02 0.02) = 0.000% Distance limit 3.33 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 = 4.0, residual support = 35.0: QE PHE 72 - QD1 LEU 67 2.63 +/- 0.22 99.862% * 99.2528% (0.80 4.00 35.01) = 100.000% kept QD PHE 95 - QD1 LEU 67 8.21 +/- 0.99 0.136% * 0.1913% (0.31 0.02 0.02) = 0.000% HN ALA 47 - QD1 LEU 67 16.23 +/- 0.74 0.002% * 0.5559% (0.90 0.02 0.02) = 0.000% Distance limit 3.69 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 = 0.679, support = 0.019, residual support = 0.019: HA ALA 124 - HG LEU 67 11.79 +/- 1.89 23.256% * 19.7896% (0.84 0.02 0.02) = 73.344% kept HA ALA 124 - QG LYS+ 66 10.69 +/- 1.26 35.754% * 1.5234% (0.06 0.02 0.02) = 8.680% kept T HA LEU 115 - HG LEU 67 13.45 +/- 2.16 10.714% * 4.6887% (0.20 0.02 0.02) = 8.006% kept HA GLU- 36 - HG LEU 67 18.53 +/- 1.04 1.337% * 22.4121% (0.95 0.02 0.02) = 4.774% kept T HA ARG+ 54 - HG LEU 67 21.50 +/- 1.06 0.508% * 17.2042% (0.73 0.02 0.02) = 1.392% HA LEU 115 - QG LYS+ 66 11.25 +/- 0.72 23.166% * 0.3609% (0.02 0.02 0.02) = 1.333% HA ASN 28 - HG LEU 67 19.30 +/- 1.01 1.044% * 5.2748% (0.22 0.02 0.02) = 0.878% HA LYS+ 81 - HG LEU 67 25.02 +/- 0.80 0.206% * 23.4828% (0.99 0.02 0.02) = 0.770% HA ARG+ 54 - QG LYS+ 66 16.18 +/- 0.88 2.875% * 1.3244% (0.06 0.02 0.02) = 0.607% HA GLU- 36 - QG LYS+ 66 21.87 +/- 0.87 0.431% * 1.7253% (0.07 0.02 0.02) = 0.118% HA LYS+ 81 - QG LYS+ 66 24.30 +/- 0.53 0.233% * 1.8077% (0.08 0.02 0.02) = 0.067% HA ASN 28 - QG LYS+ 66 21.52 +/- 0.77 0.476% * 0.4061% (0.02 0.02 0.02) = 0.031% Distance limit 3.99 A violated in 20 structures by 5.29 A, eliminated. Peak unassigned. Peak 2821 (5.02, 1.46, 26.01 ppm): 4 chemical-shift based assignments, quality = 0.154, support = 3.95, residual support = 61.3: O HA LEU 67 - HG LEU 67 3.18 +/- 0.44 92.606% * 96.6659% (0.15 3.95 61.31) = 99.997% kept HA LEU 67 - QG LYS+ 66 5.75 +/- 0.74 7.389% * 0.0377% (0.01 0.02 10.33) = 0.003% HA ASP- 76 - HG LEU 67 20.41 +/- 0.84 0.002% * 3.0608% (0.97 0.02 0.02) = 0.000% HA ASP- 76 - QG LYS+ 66 19.09 +/- 0.61 0.002% * 0.2356% (0.07 0.02 0.02) = 0.000% Distance limit 3.91 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 = 0.272, support = 0.0195, residual support = 0.0195: QD PHE 60 - HG LEU 67 8.90 +/- 0.84 33.635% * 5.4059% (0.18 0.02 0.02) = 56.773% kept QE PHE 95 - HG LEU 67 11.99 +/- 1.12 5.592% * 11.5851% (0.38 0.02 0.02) = 20.229% kept HE3 TRP 27 - HG LEU 67 16.02 +/- 1.00 1.004% * 26.7757% (0.87 0.02 0.02) = 8.396% kept QD PHE 60 - QG LYS+ 66 8.47 +/- 0.37 42.218% * 0.4162% (0.01 0.02 0.02) = 5.486% kept QE PHE 95 - QG LYS+ 66 10.16 +/- 0.50 14.342% * 0.8918% (0.03 0.02 0.02) = 3.994% kept QD PHE 55 - HG LEU 67 18.89 +/- 1.44 0.359% * 24.7171% (0.80 0.02 0.02) = 2.770% kept QD PHE 55 - QG LYS+ 66 14.28 +/- 0.68 1.888% * 1.9027% (0.06 0.02 0.02) = 1.122% HN THR 23 - HG LEU 67 21.15 +/- 1.19 0.188% * 10.5293% (0.34 0.02 0.02) = 0.618% HE3 TRP 27 - QG LYS+ 66 17.82 +/- 0.66 0.502% * 2.0612% (0.07 0.02 0.02) = 0.323% HN LYS+ 81 - HG LEU 67 25.81 +/- 0.94 0.053% * 13.8391% (0.45 0.02 0.02) = 0.230% HN THR 23 - QG LYS+ 66 21.53 +/- 0.53 0.156% * 0.8106% (0.03 0.02 0.02) = 0.040% HN LYS+ 81 - QG LYS+ 66 25.12 +/- 0.59 0.062% * 1.0653% (0.03 0.02 0.02) = 0.021% Distance limit 3.76 A violated in 20 structures by 3.58 A, eliminated. Peak unassigned. Peak 2823 (1.99, 1.43, 42.52 ppm): 10 chemical-shift based assignments, quality = 0.292, support = 2.94, residual support = 61.3: O T HB2 LEU 67 - HB3 LEU 67 1.75 +/- 0.00 99.943% * 89.6577% (0.29 2.94 61.31) = 99.999% kept HG2 PRO 68 - HB3 LEU 67 6.55 +/- 0.30 0.039% * 1.8250% (0.87 0.02 17.73) = 0.001% QB GLU- 15 - HB3 LEU 67 8.56 +/- 1.38 0.013% * 0.5497% (0.26 0.02 0.02) = 0.000% T HB ILE 19 - HB3 LEU 67 11.35 +/- 1.02 0.002% * 1.7149% (0.82 0.02 0.02) = 0.000% HB2 GLN 17 - HB3 LEU 67 10.49 +/- 1.05 0.003% * 0.5497% (0.26 0.02 0.02) = 0.000% QB GLU- 114 - HB3 LEU 67 15.78 +/- 1.10 0.000% * 1.5830% (0.76 0.02 0.02) = 0.000% HB2 LEU 115 - HB3 LEU 67 15.88 +/- 0.77 0.000% * 1.3580% (0.65 0.02 0.02) = 0.000% HG3 PRO 58 - HB3 LEU 67 16.45 +/- 0.33 0.000% * 1.4356% (0.69 0.02 0.02) = 0.000% HB2 LYS+ 111 - HB3 LEU 67 20.40 +/- 1.16 0.000% * 0.4401% (0.21 0.02 0.02) = 0.000% HB3 GLU- 25 - HB3 LEU 67 23.43 +/- 0.98 0.000% * 0.8863% (0.42 0.02 0.02) = 0.000% Distance limit 2.63 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 19.76 +/- 0.70 100.000% *100.0000% (0.54 0.02 0.02) = 100.000% kept Distance limit 3.65 A violated in 20 structures by 16.10 A, eliminated. Peak unassigned. Peak 2825 (7.36, 1.43, 42.52 ppm): 6 chemical-shift based assignments, quality = 0.536, support = 4.77, residual support = 61.3: O HN LEU 67 - HB3 LEU 67 3.57 +/- 0.24 99.910% * 97.7111% (0.54 4.77 61.31) = 100.000% kept QE PHE 95 - HB3 LEU 67 12.00 +/- 0.43 0.074% * 0.1431% (0.19 0.02 0.02) = 0.000% HD21 ASN 35 - HB3 LEU 67 18.07 +/- 0.61 0.006% * 0.6273% (0.82 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 LEU 67 18.86 +/- 1.54 0.005% * 0.7089% (0.93 0.02 0.02) = 0.000% HN THR 23 - HB3 LEU 67 19.92 +/- 0.78 0.003% * 0.1610% (0.21 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 LEU 67 25.44 +/- 0.82 0.001% * 0.6486% (0.85 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 2826 (5.01, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.382, support = 5.08, residual support = 61.3: O HA LEU 67 - HB2 LEU 67 2.91 +/- 0.17 99.999% * 99.3549% (0.38 5.08 61.31) = 100.000% kept HA ASP- 76 - HB2 LEU 67 18.87 +/- 0.53 0.001% * 0.6451% (0.63 0.02 0.02) = 0.000% Distance limit 3.77 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 = 2.96, residual support = 35.0: QE PHE 72 - HB2 LEU 67 2.38 +/- 0.44 99.976% * 98.9921% (0.58 2.96 35.01) = 100.000% kept QD PHE 95 - HB2 LEU 67 10.35 +/- 0.88 0.023% * 0.2581% (0.22 0.02 0.02) = 0.000% HN ALA 47 - HB2 LEU 67 19.49 +/- 0.66 0.001% * 0.7499% (0.65 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 2828 (7.35, 1.98, 42.52 ppm): 8 chemical-shift based assignments, quality = 0.701, support = 5.16, residual support = 61.3: O HN LEU 67 - HB2 LEU 67 2.52 +/- 0.28 99.978% * 98.4800% (0.70 5.16 61.31) = 100.000% kept QE PHE 95 - HB2 LEU 67 10.92 +/- 0.78 0.016% * 0.2399% (0.44 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 LEU 67 18.26 +/- 1.20 0.001% * 0.3303% (0.61 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LEU 67 14.65 +/- 0.62 0.003% * 0.0693% (0.13 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 67 19.62 +/- 0.50 0.001% * 0.2558% (0.47 0.02 0.02) = 0.000% HD21 ASN 35 - HB2 LEU 67 19.05 +/- 0.67 0.001% * 0.1626% (0.30 0.02 0.02) = 0.000% QD PHE 55 - HB2 LEU 67 18.20 +/- 0.91 0.001% * 0.0880% (0.16 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 LEU 67 24.28 +/- 0.73 0.000% * 0.3741% (0.69 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.00 A, kept. Peak 2831 (6.72, 1.98, 42.52 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.96, residual support = 35.0: T HZ PHE 72 - HB2 LEU 67 2.76 +/- 0.60 99.995% * 99.8798% (0.63 2.96 35.01) = 100.000% kept HZ2 TRP 27 - HB2 LEU 67 15.80 +/- 0.82 0.005% * 0.1202% (0.11 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 1 structures by 0.03 A, kept. Peak 2832 (3.78, 2.11, 31.99 ppm): 6 chemical-shift based assignments, quality = 0.552, support = 4.02, residual support = 62.5: O T HA VAL 24 - HB VAL 24 2.75 +/- 0.31 87.814% * 77.2907% (0.57 3.97 63.49) = 96.337% kept O HD2 PRO 68 - HB2 PRO 68 3.90 +/- 0.12 12.181% * 21.1852% (0.11 5.47 35.53) = 3.663% kept HA LYS+ 38 - HB2 PRO 68 15.41 +/- 1.20 0.003% * 0.5416% (0.79 0.02 0.02) = 0.000% HA LYS+ 38 - HB VAL 24 20.57 +/- 0.38 0.001% * 0.4412% (0.64 0.02 0.02) = 0.000% T HA VAL 24 - HB2 PRO 68 24.46 +/- 1.00 0.000% * 0.4782% (0.70 0.02 0.02) = 0.000% HD2 PRO 68 - HB VAL 24 26.55 +/- 1.06 0.000% * 0.0631% (0.09 0.02 0.02) = 0.000% Distance limit 3.26 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 = 3.38, residual support = 63.5: O T QG1 VAL 24 - HB VAL 24 2.12 +/- 0.02 99.990% * 95.0721% (0.63 3.38 63.49) = 100.000% kept HB3 LEU 31 - HB VAL 24 11.59 +/- 0.41 0.004% * 0.4189% (0.47 0.02 0.02) = 0.000% HG13 ILE 119 - HB2 PRO 68 14.94 +/- 1.04 0.001% * 0.4843% (0.54 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 24 11.73 +/- 0.29 0.003% * 0.1207% (0.13 0.02 0.02) = 0.000% QG1 VAL 107 - HB2 PRO 68 16.42 +/- 0.62 0.000% * 0.4541% (0.51 0.02 0.02) = 0.000% QB ALA 20 - HB2 PRO 68 15.62 +/- 1.54 0.001% * 0.1482% (0.17 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PRO 68 19.63 +/- 0.73 0.000% * 0.5143% (0.57 0.02 0.02) = 0.000% QG1 VAL 107 - HB VAL 24 19.14 +/- 0.80 0.000% * 0.3699% (0.41 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PRO 68 22.36 +/- 1.86 0.000% * 0.7339% (0.82 0.02 0.02) = 0.000% T QG1 VAL 24 - HB2 PRO 68 22.75 +/- 1.12 0.000% * 0.6911% (0.77 0.02 0.02) = 0.000% HG13 ILE 119 - HB VAL 24 25.66 +/- 0.96 0.000% * 0.3946% (0.44 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 24 29.58 +/- 1.71 0.000% * 0.5978% (0.67 0.02 0.02) = 0.000% Distance limit 3.04 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 = 0.319, support = 5.86, residual support = 34.2: HN GLU- 25 - HB VAL 24 3.24 +/- 0.67 65.944% * 46.4405% (0.31 5.87 38.44) = 64.576% kept O HN ASN 69 - HB2 PRO 68 3.97 +/- 0.64 32.247% * 52.0783% (0.34 5.85 26.43) = 35.411% kept HN ASN 28 - HB VAL 24 5.82 +/- 0.23 1.791% * 0.3407% (0.66 0.02 12.94) = 0.013% HN ASP- 44 - HB VAL 24 13.86 +/- 0.95 0.014% * 0.1718% (0.33 0.02 0.02) = 0.000% HN ASP- 44 - HB2 PRO 68 16.83 +/- 0.71 0.003% * 0.2110% (0.41 0.02 0.02) = 0.000% HN ASN 28 - HB2 PRO 68 22.45 +/- 0.97 0.001% * 0.4182% (0.81 0.02 0.02) = 0.000% HN GLU- 25 - HB2 PRO 68 26.11 +/- 1.14 0.000% * 0.1943% (0.37 0.02 0.02) = 0.000% HN ASN 69 - HB VAL 24 24.98 +/- 0.48 0.000% * 0.1451% (0.28 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.01 A, kept. Peak 2835 (9.23, 2.11, 31.99 ppm): 2 chemical-shift based assignments, quality = 0.331, support = 4.37, residual support = 63.5: O HN VAL 24 - HB VAL 24 2.45 +/- 0.19 100.000% * 99.4419% (0.33 4.37 63.49) = 100.000% kept HN VAL 24 - HB2 PRO 68 26.31 +/- 1.10 0.000% * 0.5581% (0.41 0.02 0.02) = 0.000% Distance limit 3.11 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 = 3.0, residual support = 35.5: O HD3 PRO 68 - HG2 PRO 68 2.36 +/- 0.18 99.998% * 96.8372% (0.57 3.00 35.53) = 100.000% kept HB2 PHE 59 - HG2 PRO 68 16.16 +/- 1.07 0.001% * 0.3758% (0.33 0.02 0.02) = 0.000% QB PHE 55 - HG2 PRO 68 21.64 +/- 0.78 0.000% * 0.5901% (0.52 0.02 0.02) = 0.000% HB3 CYS 53 - HG2 PRO 68 23.80 +/- 1.13 0.000% * 0.7568% (0.67 0.02 0.02) = 0.000% HD3 PRO 93 - HG2 PRO 68 25.39 +/- 0.74 0.000% * 0.6697% (0.60 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG2 PRO 68 27.40 +/- 1.48 0.000% * 0.7704% (0.69 0.02 0.02) = 0.000% Distance limit 3.68 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 = 35.5: O HD2 PRO 68 - HG2 PRO 68 2.81 +/- 0.17 99.975% * 98.7784% (0.63 2.91 35.53) = 100.000% kept HA ALA 61 - HG2 PRO 68 11.98 +/- 0.97 0.020% * 0.5623% (0.52 0.02 0.02) = 0.000% HA LYS+ 38 - HG2 PRO 68 16.37 +/- 1.37 0.003% * 0.1135% (0.11 0.02 0.02) = 0.000% HD3 PRO 58 - HG2 PRO 68 17.98 +/- 0.88 0.002% * 0.0996% (0.09 0.02 0.02) = 0.000% HA VAL 24 - HG2 PRO 68 25.49 +/- 0.61 0.000% * 0.4462% (0.42 0.02 0.02) = 0.000% Distance limit 3.64 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 = 0.722, support = 4.73, residual support = 60.2: O HD3 PRO 68 - HG3 PRO 68 2.85 +/- 0.18 54.063% * 74.4375% (0.84 4.73 35.53) = 80.170% kept O T HD2 ARG+ 54 - HG2 ARG+ 54 2.97 +/- 0.11 42.121% * 23.6240% (0.27 4.71 159.82) = 19.823% kept QB PHE 55 - HG2 ARG+ 54 6.05 +/- 0.78 2.633% * 0.0768% (0.20 0.02 2.62) = 0.004% HB3 CYS 53 - HG2 ARG+ 54 5.47 +/- 0.27 1.135% * 0.0985% (0.26 0.02 31.15) = 0.002% HD3 PRO 93 - HG2 ARG+ 54 9.63 +/- 0.70 0.040% * 0.0872% (0.23 0.02 0.02) = 0.000% HB2 PHE 59 - HG2 ARG+ 54 13.23 +/- 0.49 0.005% * 0.0489% (0.13 0.02 0.02) = 0.000% HB2 PHE 59 - HG3 PRO 68 16.92 +/- 1.11 0.001% * 0.1834% (0.49 0.02 0.02) = 0.000% QB PHE 55 - HG3 PRO 68 22.43 +/- 0.75 0.000% * 0.2879% (0.76 0.02 0.02) = 0.000% HB3 CYS 53 - HG3 PRO 68 24.67 +/- 0.95 0.000% * 0.3692% (0.98 0.02 0.02) = 0.000% HD3 PRO 93 - HG3 PRO 68 26.01 +/- 0.82 0.000% * 0.3268% (0.87 0.02 0.02) = 0.000% T HD2 ARG+ 54 - HG3 PRO 68 28.52 +/- 1.29 0.000% * 0.3759% (1.00 0.02 0.02) = 0.000% HD3 PRO 68 - HG2 ARG+ 54 25.02 +/- 0.73 0.000% * 0.0840% (0.22 0.02 0.02) = 0.000% Distance limit 3.34 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 = 35.5: O HD2 PRO 68 - HG3 PRO 68 2.36 +/- 0.18 99.966% * 98.9120% (0.92 4.63 35.53) = 100.000% kept HA ALA 61 - HG3 PRO 68 12.88 +/- 0.62 0.004% * 0.3539% (0.76 0.02 0.02) = 0.000% HD3 PRO 58 - HG2 ARG+ 54 9.53 +/- 0.38 0.026% * 0.0167% (0.04 0.02 0.02) = 0.000% HA ALA 61 - HG2 ARG+ 54 15.22 +/- 0.30 0.002% * 0.0944% (0.20 0.02 0.02) = 0.000% T HA LYS+ 38 - HG3 PRO 68 15.12 +/- 1.21 0.002% * 0.0714% (0.15 0.02 0.02) = 0.000% HD3 PRO 58 - HG3 PRO 68 18.95 +/- 0.76 0.000% * 0.0627% (0.14 0.02 0.02) = 0.000% HA VAL 24 - HG3 PRO 68 25.23 +/- 0.65 0.000% * 0.2808% (0.61 0.02 0.02) = 0.000% HD2 PRO 68 - HG2 ARG+ 54 26.07 +/- 0.62 0.000% * 0.1141% (0.25 0.02 0.02) = 0.000% HA VAL 24 - HG2 ARG+ 54 25.65 +/- 0.54 0.000% * 0.0749% (0.16 0.02 0.02) = 0.000% T HA LYS+ 38 - HG2 ARG+ 54 33.49 +/- 0.33 0.000% * 0.0191% (0.04 0.02 0.02) = 0.000% Distance limit 3.65 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 = 5.1, residual support = 35.5: O T HD3 PRO 68 - HD2 PRO 68 1.75 +/- 0.00 99.226% * 98.0776% (0.98 5.10 35.53) = 100.000% kept HB2 PHE 59 - HD3 PRO 58 4.08 +/- 0.24 0.679% * 0.0273% (0.07 0.02 37.85) = 0.000% QB PHE 55 - HD3 PRO 58 5.79 +/- 0.13 0.077% * 0.0296% (0.08 0.02 0.02) = 0.000% HB3 CYS 53 - HD3 PRO 58 8.14 +/- 0.52 0.011% * 0.0247% (0.06 0.02 0.02) = 0.000% HB2 PHE 59 - HD2 PRO 68 15.11 +/- 0.95 0.000% * 0.3623% (0.92 0.02 0.02) = 0.000% T HD3 PRO 93 - HD3 PRO 58 9.98 +/- 0.31 0.003% * 0.0286% (0.07 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD3 PRO 58 10.26 +/- 0.79 0.003% * 0.0226% (0.06 0.02 0.02) = 0.000% QB PHE 55 - HD2 PRO 68 20.90 +/- 0.60 0.000% * 0.3916% (1.00 0.02 0.02) = 0.000% HB3 CYS 53 - HD2 PRO 68 23.12 +/- 0.89 0.000% * 0.3278% (0.84 0.02 0.02) = 0.000% T HD3 PRO 93 - HD2 PRO 68 24.21 +/- 0.73 0.000% * 0.3788% (0.97 0.02 0.02) = 0.000% T HD3 PRO 68 - HD3 PRO 58 16.33 +/- 0.62 0.000% * 0.0290% (0.07 0.02 0.02) = 0.000% HD2 ARG+ 54 - HD2 PRO 68 27.09 +/- 1.09 0.000% * 0.3000% (0.76 0.02 0.02) = 0.000% Distance limit 2.60 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 = 5.1, residual support = 35.5: O T HD2 PRO 68 - HD3 PRO 68 1.75 +/- 0.00 99.994% * 99.1010% (0.92 5.10 35.53) = 100.000% kept HA ALA 61 - HD3 PRO 68 10.54 +/- 0.63 0.002% * 0.3218% (0.76 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 93 9.98 +/- 0.31 0.003% * 0.0105% (0.02 0.02 0.02) = 0.000% HA ALA 61 - HD3 PRO 93 14.84 +/- 0.36 0.000% * 0.0591% (0.14 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 68 15.75 +/- 0.82 0.000% * 0.0650% (0.15 0.02 0.02) = 0.000% T HD3 PRO 58 - HD3 PRO 68 16.33 +/- 0.62 0.000% * 0.0570% (0.14 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 68 24.29 +/- 0.57 0.000% * 0.2554% (0.61 0.02 0.02) = 0.000% HA VAL 24 - HD3 PRO 93 19.00 +/- 0.47 0.000% * 0.0469% (0.11 0.02 0.02) = 0.000% T HD2 PRO 68 - HD3 PRO 93 24.21 +/- 0.73 0.000% * 0.0714% (0.17 0.02 0.02) = 0.000% HA LYS+ 38 - HD3 PRO 93 27.74 +/- 0.28 0.000% * 0.0119% (0.03 0.02 0.02) = 0.000% Distance limit 2.55 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 = 4.88, residual support = 17.7: O HA LEU 67 - HD3 PRO 68 2.37 +/- 0.22 99.969% * 99.1317% (0.53 4.88 17.73) = 100.000% kept HA ASP- 76 - HD3 PRO 93 9.39 +/- 0.53 0.030% * 0.1231% (0.16 0.02 0.02) = 0.000% HA ASP- 76 - HD3 PRO 68 22.66 +/- 0.65 0.000% * 0.6705% (0.87 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 93 22.42 +/- 0.48 0.000% * 0.0747% (0.10 0.02 0.02) = 0.000% Distance limit 3.25 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 = 17.7: O HA LEU 67 - HD2 PRO 68 2.26 +/- 0.08 99.997% * 99.1906% (0.53 4.53 17.73) = 100.000% kept HA ASP- 76 - HD3 PRO 58 14.40 +/- 0.31 0.002% * 0.0545% (0.07 0.02 0.02) = 0.000% HA ASP- 76 - HD2 PRO 68 23.00 +/- 0.75 0.000% * 0.7219% (0.87 0.02 0.02) = 0.000% HA LEU 67 - HD3 PRO 58 15.67 +/- 0.34 0.001% * 0.0330% (0.04 0.02 0.02) = 0.000% Distance limit 2.98 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 2.63 +/- 0.35 99.970% * 97.7644% (0.65 3.63 61.18) = 100.000% kept HN GLN 17 - HB2 ASN 69 10.58 +/- 0.92 0.027% * 0.6950% (0.84 0.02 0.02) = 0.000% HN ALA 61 - HB2 ASN 69 16.65 +/- 0.56 0.002% * 0.2568% (0.31 0.02 0.02) = 0.000% HE3 TRP 87 - HB2 ASN 69 21.39 +/- 0.83 0.000% * 0.5047% (0.61 0.02 0.02) = 0.000% HN TRP 87 - HB2 ASN 69 25.57 +/- 0.67 0.000% * 0.5716% (0.69 0.02 0.02) = 0.000% HN ALA 91 - HB2 ASN 69 28.44 +/- 0.60 0.000% * 0.2075% (0.25 0.02 0.02) = 0.000% Distance limit 3.71 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 3.40 +/- 0.39 99.975% * 99.7810% (0.97 5.34 61.18) = 100.000% kept HN GLY 101 - HB2 ASN 69 14.90 +/- 1.20 0.022% * 0.0598% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB2 ASN 69 20.61 +/- 1.05 0.003% * 0.1592% (0.41 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.01 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 3.43 +/- 0.34 99.834% * 98.7942% (0.99 3.60 61.18) = 99.999% kept HN GLN 17 - HB3 ASN 69 10.56 +/- 0.99 0.163% * 0.5432% (0.98 0.02 0.02) = 0.001% HN TRP 87 - HB3 ASN 69 25.66 +/- 0.80 0.001% * 0.5529% (1.00 0.02 0.02) = 0.000% HE3 TRP 87 - HB3 ASN 69 21.47 +/- 0.84 0.002% * 0.1097% (0.20 0.02 0.02) = 0.000% Distance limit 3.75 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 3.42 +/- 0.37 99.980% * 99.7580% (0.97 4.83 61.18) = 100.000% kept HN GLY 101 - HB3 ASN 69 15.03 +/- 0.85 0.018% * 0.0660% (0.15 0.02 0.02) = 0.000% HN ASN 28 - HB3 ASN 69 20.73 +/- 0.72 0.002% * 0.1760% (0.41 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.01 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 3.61 +/- 0.18 99.129% * 90.6698% (0.20 3.40 61.18) = 99.991% kept HN GLN 17 - HA ASN 69 8.36 +/- 0.95 0.846% * 0.9206% (0.34 0.02 0.02) = 0.009% HN ALA 61 - HA ASN 69 15.45 +/- 0.24 0.017% * 2.1611% (0.80 0.02 0.02) = 0.000% HE3 TRP 87 - HA ASN 69 21.01 +/- 0.42 0.003% * 2.6750% (0.99 0.02 0.02) = 0.000% HN TRP 27 - HA ASN 69 19.56 +/- 0.68 0.004% * 1.0129% (0.38 0.02 0.02) = 0.000% HN ALA 91 - HA ASN 69 27.59 +/- 0.45 0.001% * 1.9598% (0.73 0.02 0.02) = 0.000% HN TRP 87 - HA ASN 69 24.88 +/- 0.25 0.001% * 0.6009% (0.22 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 1 structures by 0.02 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 14.42 +/- 0.64 100.000% *100.0000% (0.90 0.02 0.02) = 100.000% kept Distance limit 3.59 A violated in 20 structures by 10.84 A, eliminated. Peak unassigned. Peak 2852 (1.31, 4.01, 61.79 ppm): 21 chemical-shift based assignments, quality = 0.317, support = 0.0196, residual support = 0.0196: QG2 THR 77 - HA SER 48 6.55 +/- 0.31 55.328% * 3.9121% (0.23 0.02 0.02) = 45.264% kept HG2 LYS+ 99 - HA VAL 70 7.67 +/- 0.59 23.151% * 7.1226% (0.41 0.02 0.02) = 34.484% kept HG2 LYS+ 38 - HA VAL 70 10.74 +/- 0.27 2.887% * 9.1152% (0.53 0.02 0.02) = 5.503% kept QG2 THR 77 - HB2 SER 82 11.02 +/- 0.41 2.592% * 8.3214% (0.48 0.02 0.02) = 4.511% kept T QB ALA 88 - HB2 SER 82 10.79 +/- 0.32 2.876% * 7.2826% (0.42 0.02 0.02) = 4.381% kept QG2 THR 23 - HB2 SER 82 9.09 +/- 1.02 9.821% * 1.8692% (0.11 0.02 0.02) = 3.839% kept HB2 LEU 31 - HA VAL 70 13.22 +/- 0.38 0.845% * 2.6732% (0.15 0.02 0.02) = 0.472% QG2 THR 77 - HA VAL 70 17.99 +/- 0.21 0.131% * 17.1719% (0.99 0.02 0.02) = 0.470% QB ALA 88 - HA VAL 70 18.61 +/- 0.40 0.107% * 15.0284% (0.87 0.02 0.02) = 0.337% QG2 THR 23 - HA SER 48 12.85 +/- 0.83 1.038% * 0.8787% (0.05 0.02 0.02) = 0.191% T QB ALA 88 - HA SER 48 16.08 +/- 0.55 0.256% * 3.4238% (0.20 0.02 0.02) = 0.183% HB2 LEU 31 - HB2 SER 82 14.14 +/- 1.09 0.612% * 1.2954% (0.07 0.02 0.02) = 0.166% QG2 THR 23 - HA VAL 70 17.99 +/- 1.04 0.143% * 3.8572% (0.22 0.02 0.02) = 0.115% HG2 LYS+ 111 - HA VAL 70 23.26 +/- 0.53 0.028% * 3.4286% (0.20 0.02 0.02) = 0.020% HG2 LYS+ 99 - HB2 SER 82 23.55 +/- 1.11 0.027% * 3.4516% (0.20 0.02 0.02) = 0.019% HG2 LYS+ 38 - HB2 SER 82 25.32 +/- 1.46 0.018% * 4.4171% (0.25 0.02 0.02) = 0.016% HG2 LYS+ 111 - HA SER 48 19.79 +/- 1.03 0.076% * 0.7811% (0.05 0.02 0.02) = 0.012% HG2 LYS+ 111 - HB2 SER 82 24.30 +/- 1.00 0.022% * 1.6615% (0.10 0.02 0.02) = 0.008% HB2 LEU 31 - HA SER 48 23.13 +/- 0.76 0.029% * 0.6090% (0.04 0.02 0.02) = 0.004% HG2 LYS+ 99 - HA SER 48 28.59 +/- 0.65 0.008% * 1.6227% (0.09 0.02 0.02) = 0.003% HG2 LYS+ 38 - HA SER 48 32.20 +/- 0.53 0.004% * 2.0766% (0.12 0.02 0.02) = 0.002% Distance limit 3.50 A violated in 20 structures by 2.45 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 = 33.2: O HN LEU 71 - HA VAL 70 2.26 +/- 0.02 99.990% * 99.0633% (0.87 5.15 33.22) = 100.000% kept HN THR 26 - HB2 SER 82 11.08 +/- 0.94 0.009% * 0.0536% (0.12 0.02 0.02) = 0.000% HN THR 26 - HA VAL 70 18.67 +/- 0.53 0.000% * 0.1107% (0.25 0.02 0.02) = 0.000% HN GLU- 114 - HA VAL 70 21.12 +/- 0.46 0.000% * 0.2161% (0.49 0.02 0.02) = 0.000% HN LEU 71 - HB2 SER 82 22.42 +/- 0.74 0.000% * 0.1866% (0.42 0.02 0.02) = 0.000% HN GLN 116 - HA VAL 70 19.04 +/- 0.42 0.000% * 0.0601% (0.14 0.02 0.02) = 0.000% HN THR 26 - HA SER 48 18.14 +/- 0.69 0.000% * 0.0252% (0.06 0.02 0.02) = 0.000% HN LEU 71 - HA SER 48 23.52 +/- 0.32 0.000% * 0.0877% (0.20 0.02 0.02) = 0.000% HN GLU- 114 - HA SER 48 22.04 +/- 0.39 0.000% * 0.0492% (0.11 0.02 0.02) = 0.000% HN GLU- 114 - HB2 SER 82 26.80 +/- 0.48 0.000% * 0.1047% (0.24 0.02 0.02) = 0.000% HN GLN 116 - HA SER 48 22.21 +/- 0.40 0.000% * 0.0137% (0.03 0.02 0.02) = 0.000% HN GLN 116 - HB2 SER 82 28.29 +/- 0.37 0.000% * 0.0291% (0.07 0.02 0.02) = 0.000% Distance limit 2.92 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 = 0.803, support = 3.57, residual support = 40.9: T HZ PHE 72 - HB VAL 70 3.64 +/- 0.68 49.408% * 71.3534% (1.00 3.30 40.93) = 71.698% kept QD PHE 72 - HB VAL 70 3.72 +/- 0.70 48.910% * 28.4513% (0.31 4.25 40.93) = 28.301% kept QD PHE 72 - QG GLN 17 6.69 +/- 0.51 1.518% * 0.0249% (0.06 0.02 0.02) = 0.001% T HZ PHE 72 - QG GLN 17 9.82 +/- 0.53 0.132% * 0.0804% (0.19 0.02 0.02) = 0.000% QE PHE 45 - HB VAL 70 14.14 +/- 0.27 0.016% * 0.0759% (0.18 0.02 0.02) = 0.000% QE PHE 45 - QG GLN 17 14.51 +/- 0.68 0.015% * 0.0141% (0.03 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 2 structures by 0.05 A, kept. Peak 2855 (7.00, 2.20, 34.17 ppm): 6 chemical-shift based assignments, quality = 0.726, support = 4.0, residual support = 40.9: QE PHE 72 - HB VAL 70 2.12 +/- 0.59 99.863% * 98.8429% (0.73 4.00 40.93) = 100.000% kept QE PHE 72 - QG GLN 17 8.02 +/- 0.50 0.114% * 0.0917% (0.13 0.02 0.02) = 0.000% QD PHE 95 - HB VAL 70 11.00 +/- 0.37 0.013% * 0.2552% (0.38 0.02 0.02) = 0.000% QD PHE 95 - QG GLN 17 12.41 +/- 0.42 0.008% * 0.0474% (0.07 0.02 0.02) = 0.000% HN ALA 47 - QG GLN 17 16.15 +/- 0.70 0.002% * 0.1195% (0.18 0.02 0.02) = 0.000% HN ALA 47 - HB VAL 70 20.51 +/- 0.55 0.000% * 0.6433% (0.95 0.02 0.02) = 0.000% Distance limit 3.40 A violated in 0 structures by 0.01 A, kept. Peak 2856 (7.99, 2.20, 34.17 ppm): 4 chemical-shift based assignments, quality = 0.764, support = 4.63, residual support = 83.6: O HN VAL 70 - HB VAL 70 2.63 +/- 0.32 99.901% * 99.7139% (0.76 4.63 83.58) = 100.000% kept HN VAL 70 - QG GLN 17 8.95 +/- 0.89 0.097% * 0.0800% (0.14 0.02 0.02) = 0.000% HN GLU- 79 - HB VAL 70 22.41 +/- 0.46 0.000% * 0.1739% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - QG GLN 17 17.65 +/- 0.86 0.002% * 0.0323% (0.06 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 1 structures by 0.02 A, kept. Peak 2857 (8.01, 0.86, 24.07 ppm): 3 chemical-shift based assignments, quality = 0.278, support = 5.18, residual support = 83.6: HN VAL 70 - QG1 VAL 70 2.59 +/- 0.48 99.995% * 98.3945% (0.28 5.18 83.58) = 100.000% kept HN THR 94 - QG1 VAL 70 14.61 +/- 0.34 0.004% * 0.5124% (0.38 0.02 0.02) = 0.000% HN GLU- 79 - QG1 VAL 70 19.83 +/- 0.41 0.001% * 1.0931% (0.80 0.02 0.02) = 0.000% Distance limit 3.34 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 = 1.26, residual support = 1.2: HN VAL 42 - QG2 VAL 70 3.33 +/- 0.26 95.494% * 57.2925% (0.35 1.27 1.24) = 97.247% kept HN LEU 73 - QG2 VAL 70 5.82 +/- 0.10 3.720% * 41.3597% (0.35 0.92 0.02) = 2.735% kept HN ILE 19 - QG2 VAL 70 7.63 +/- 0.26 0.786% * 1.3478% (0.52 0.02 0.02) = 0.019% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 2860 (1.46, 0.19, 22.28 ppm): 11 chemical-shift based assignments, quality = 0.427, support = 3.99, residual support = 32.7: T HG LEU 40 - QG2 VAL 70 2.69 +/- 0.82 41.643% * 69.4491% (0.54 3.99 32.76) = 65.709% kept T HB3 LEU 40 - QG2 VAL 70 2.40 +/- 0.77 52.743% * 28.5984% (0.22 3.99 32.76) = 34.270% kept HG LEU 67 - QG2 VAL 70 4.71 +/- 1.08 1.487% * 0.3459% (0.53 0.02 0.18) = 0.012% HB3 LEU 67 - QG2 VAL 70 3.48 +/- 0.66 4.025% * 0.0970% (0.15 0.02 0.18) = 0.009% T HG LEU 73 - QG2 VAL 70 6.30 +/- 0.13 0.066% * 0.2257% (0.35 0.02 0.02) = 0.000% QG LYS+ 66 - QG2 VAL 70 8.08 +/- 0.70 0.019% * 0.1564% (0.24 0.02 0.02) = 0.000% QB ALA 120 - QG2 VAL 70 10.39 +/- 0.36 0.003% * 0.2257% (0.35 0.02 0.02) = 0.000% T HB3 LEU 115 - QG2 VAL 70 11.64 +/- 0.53 0.002% * 0.3482% (0.54 0.02 0.02) = 0.000% QB ALA 61 - QG2 VAL 70 8.98 +/- 0.30 0.009% * 0.0611% (0.09 0.02 0.02) = 0.000% HG2 LYS+ 102 - QG2 VAL 70 11.78 +/- 0.85 0.002% * 0.2667% (0.41 0.02 0.02) = 0.000% T HG LEU 115 - QG2 VAL 70 12.44 +/- 1.14 0.001% * 0.2257% (0.35 0.02 0.02) = 0.000% Distance limit 3.25 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 = 0.402, support = 4.23, residual support = 40.9: T QD PHE 72 - QG2 VAL 70 2.72 +/- 0.35 62.993% * 53.3156% (0.43 4.12 40.93) = 66.141% kept T HZ PHE 72 - QG2 VAL 70 3.08 +/- 0.43 36.984% * 46.4882% (0.35 4.44 40.93) = 33.859% kept QE PHE 45 - QG2 VAL 70 10.25 +/- 0.18 0.023% * 0.1963% (0.33 0.02 0.02) = 0.000% Distance limit 3.62 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 = 40.9: QE PHE 72 - QG2 VAL 70 2.15 +/- 0.32 99.996% * 99.6110% (0.54 4.44 40.93) = 100.000% kept HD22 ASN 28 - QG2 VAL 70 12.71 +/- 0.32 0.003% * 0.1530% (0.18 0.02 0.02) = 0.000% HN ALA 47 - QG2 VAL 70 16.16 +/- 0.23 0.001% * 0.2360% (0.28 0.02 0.02) = 0.000% Distance limit 3.77 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 = 6.42, residual support = 33.2: HN LEU 71 - QG2 VAL 70 2.30 +/- 0.12 99.967% * 99.3834% (0.51 6.42 33.22) = 100.000% kept HN PHE 60 - QG2 VAL 70 9.50 +/- 0.35 0.021% * 0.0443% (0.07 0.02 0.02) = 0.000% HN THR 118 - QG2 VAL 70 11.42 +/- 0.38 0.007% * 0.0909% (0.15 0.02 0.02) = 0.000% HN GLN 116 - QG2 VAL 70 13.48 +/- 0.37 0.003% * 0.1721% (0.28 0.02 0.02) = 0.000% HN GLU- 114 - QG2 VAL 70 15.10 +/- 0.40 0.001% * 0.3094% (0.51 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.715, support = 2.36, residual support = 40.9: T HZ PHE 72 - QG1 VAL 70 3.85 +/- 0.75 68.133% * 37.0786% (0.65 2.03 40.93) = 55.944% kept QD PHE 72 - QG1 VAL 70 4.51 +/- 0.71 31.790% * 62.5791% (0.80 2.77 40.93) = 44.055% kept QE PHE 45 - QG1 VAL 70 12.45 +/- 0.22 0.076% * 0.3422% (0.61 0.02 0.02) = 0.001% Distance limit 3.82 A violated in 1 structures by 0.09 A, kept. Peak 2865 (4.88, 1.80, 44.15 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 0.75, residual support = 2.75: HA VAL 41 - HB2 LEU 71 3.29 +/- 0.35 99.959% * 95.8609% (0.92 0.75 2.75) = 99.999% kept HA HIS 122 - HB2 LEU 71 13.88 +/- 0.51 0.022% * 2.6725% (0.97 0.02 0.02) = 0.001% HA PHE 45 - HB2 LEU 71 14.10 +/- 0.62 0.018% * 1.0393% (0.38 0.02 0.02) = 0.000% HA MET 92 - HB2 LEU 71 21.96 +/- 0.67 0.001% * 0.4273% (0.15 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 0 structures by 0.00 A, kept. Peak 2866 (8.16, 1.80, 44.15 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.24, residual support = 135.1: O HN LEU 71 - HB2 LEU 71 2.66 +/- 0.36 99.993% * 99.3651% (0.95 6.24 135.06) = 100.000% kept HN PHE 60 - HB2 LEU 71 14.41 +/- 0.41 0.005% * 0.0456% (0.14 0.02 0.02) = 0.000% HN GLU- 114 - HB2 LEU 71 22.06 +/- 0.49 0.000% * 0.3185% (0.95 0.02 0.02) = 0.000% HN THR 118 - HB2 LEU 71 18.33 +/- 0.40 0.001% * 0.0936% (0.28 0.02 0.02) = 0.000% HN GLN 116 - HB2 LEU 71 20.58 +/- 0.42 0.001% * 0.1772% (0.53 0.02 0.02) = 0.000% Distance limit 3.36 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 = 6.16, residual support = 135.1: O HN LEU 71 - HB3 LEU 71 2.59 +/- 0.49 99.991% * 99.3572% (0.95 6.16 135.06) = 100.000% kept HN PHE 60 - HB3 LEU 71 14.80 +/- 0.62 0.006% * 0.0461% (0.14 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 71 22.63 +/- 0.68 0.000% * 0.3225% (0.95 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 71 18.77 +/- 0.47 0.001% * 0.0948% (0.28 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 71 21.01 +/- 0.47 0.001% * 0.1794% (0.53 0.02 0.02) = 0.000% Distance limit 3.79 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 = 4.5, residual support = 135.1: O HB2 LEU 71 - HG LEU 71 2.46 +/- 0.10 99.009% * 97.2679% (0.97 4.50 135.06) = 99.999% kept HB VAL 41 - HG LEU 71 7.28 +/- 1.11 0.282% * 0.2180% (0.49 0.02 2.75) = 0.001% HB3 GLN 17 - HG13 ILE 19 6.13 +/- 0.72 0.552% * 0.0313% (0.07 0.02 0.02) = 0.000% HB3 GLN 17 - HG LEU 71 10.32 +/- 1.37 0.029% * 0.2180% (0.49 0.02 0.02) = 0.000% HB2 LEU 71 - HG13 ILE 19 8.39 +/- 0.83 0.082% * 0.0620% (0.14 0.02 0.02) = 0.000% QB LYS+ 65 - HG LEU 71 12.76 +/- 0.98 0.006% * 0.4391% (0.98 0.02 0.02) = 0.000% QB LYS+ 66 - HG LEU 71 12.85 +/- 0.85 0.006% * 0.3077% (0.69 0.02 0.02) = 0.000% QB LYS+ 102 - HG LEU 71 14.39 +/- 1.35 0.003% * 0.4479% (1.00 0.02 0.02) = 0.000% QB LYS+ 65 - HG13 ILE 19 11.30 +/- 0.74 0.012% * 0.0629% (0.14 0.02 0.02) = 0.000% HG12 ILE 103 - HG LEU 71 14.74 +/- 0.50 0.002% * 0.1528% (0.34 0.02 0.02) = 0.000% HB VAL 41 - HG13 ILE 19 12.32 +/- 1.44 0.010% * 0.0313% (0.07 0.02 0.02) = 0.000% QB LYS+ 66 - HG13 ILE 19 13.62 +/- 0.53 0.004% * 0.0441% (0.10 0.02 0.02) = 0.000% HG2 PRO 93 - HG LEU 71 21.18 +/- 0.72 0.000% * 0.4135% (0.92 0.02 0.02) = 0.000% HG LEU 123 - HG LEU 71 19.61 +/- 1.22 0.000% * 0.0691% (0.15 0.02 0.02) = 0.000% QB LYS+ 102 - HG13 ILE 19 19.62 +/- 1.02 0.000% * 0.0642% (0.14 0.02 0.02) = 0.000% HG2 PRO 93 - HG13 ILE 19 19.65 +/- 0.85 0.000% * 0.0593% (0.13 0.02 0.02) = 0.000% HG12 ILE 103 - HG13 ILE 19 19.10 +/- 0.72 0.000% * 0.0219% (0.05 0.02 0.02) = 0.000% HB3 PRO 52 - HG LEU 71 25.39 +/- 0.93 0.000% * 0.0691% (0.15 0.02 0.02) = 0.000% HG LEU 123 - HG13 ILE 19 21.62 +/- 0.95 0.000% * 0.0099% (0.02 0.02 0.02) = 0.000% HB3 PRO 52 - HG13 ILE 19 23.18 +/- 0.62 0.000% * 0.0099% (0.02 0.02 0.02) = 0.000% Distance limit 3.28 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 = 6.66, residual support = 135.1: HN LEU 71 - QD2 LEU 71 3.77 +/- 0.23 99.857% * 99.6991% (0.87 6.66 135.06) = 100.000% kept HN THR 26 - QD2 LEU 71 11.80 +/- 0.70 0.131% * 0.0861% (0.25 0.02 0.02) = 0.000% HN GLU- 114 - QD2 LEU 71 20.20 +/- 0.46 0.005% * 0.1681% (0.49 0.02 0.02) = 0.000% HN GLN 116 - QD2 LEU 71 18.61 +/- 0.40 0.007% * 0.0467% (0.14 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 1 structures by 0.06 A, kept. Peak 2874 (9.37, 0.96, 23.45 ppm): 2 chemical-shift based assignments, quality = 0.726, support = 4.31, residual support = 12.9: HN PHE 72 - QD2 LEU 71 3.03 +/- 0.29 99.975% * 99.4692% (0.73 4.31 12.89) = 100.000% kept HN LEU 104 - QD2 LEU 71 12.26 +/- 0.39 0.025% * 0.5308% (0.84 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 2875 (8.96, 5.27, 56.60 ppm): 4 chemical-shift based assignments, quality = 0.612, support = 4.85, residual support = 30.3: O HN LEU 73 - HA PHE 72 2.26 +/- 0.04 76.079% * 79.8765% (0.61 5.12 32.09) = 92.996% kept HN VAL 42 - HA PHE 72 2.81 +/- 0.26 23.178% * 19.7435% (0.61 1.27 6.10) = 7.003% kept HN ILE 19 - HA PHE 72 4.96 +/- 0.29 0.742% * 0.0682% (0.13 0.02 0.02) = 0.001% HN LYS+ 106 - HA PHE 72 13.62 +/- 0.35 0.002% * 0.3118% (0.61 0.02 0.02) = 0.000% Distance limit 2.71 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 = 4.83, residual support = 81.8: O HN PHE 72 - HA PHE 72 2.93 +/- 0.00 99.967% * 99.9112% (0.71 4.83 81.83) = 100.000% kept HN LEU 104 - HA PHE 72 11.21 +/- 0.29 0.033% * 0.0888% (0.15 0.02 0.02) = 0.000% Distance limit 3.55 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 = 32.1: HG LEU 73 - HA PHE 72 3.63 +/- 0.09 94.005% * 89.0569% (0.37 2.51 32.09) = 99.918% kept HG12 ILE 19 - HA PHE 72 6.94 +/- 0.73 2.409% * 1.4058% (0.74 0.02 0.02) = 0.040% HB3 LEU 67 - HA PHE 72 7.32 +/- 0.68 1.676% * 1.2635% (0.66 0.02 35.01) = 0.025% QB ALA 61 - HA PHE 72 9.13 +/- 0.24 0.381% * 1.4058% (0.74 0.02 0.02) = 0.006% HB3 LYS+ 74 - HA PHE 72 8.34 +/- 0.24 0.650% * 0.5988% (0.31 0.02 0.02) = 0.005% QB LEU 98 - HA PHE 72 8.41 +/- 0.29 0.620% * 0.2883% (0.15 0.02 0.02) = 0.002% QG LYS+ 66 - HA PHE 72 11.13 +/- 0.48 0.119% * 1.0006% (0.52 0.02 0.02) = 0.001% HG LEU 80 - HA PHE 72 13.16 +/- 1.16 0.047% * 1.4534% (0.76 0.02 0.02) = 0.001% QB ALA 110 - HA PHE 72 14.24 +/- 0.53 0.027% * 1.4437% (0.76 0.02 0.02) = 0.000% HB2 LEU 80 - HA PHE 72 14.05 +/- 1.33 0.032% * 0.8835% (0.46 0.02 0.02) = 0.000% HD3 LYS+ 121 - HA PHE 72 14.92 +/- 0.89 0.021% * 0.6531% (0.34 0.02 0.02) = 0.000% HG2 LYS+ 102 - HA PHE 72 16.20 +/- 0.90 0.013% * 0.5467% (0.29 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 1 structures by 0.15 A, kept. Peak 2878 (0.78, 2.83, 40.30 ppm): 6 chemical-shift based assignments, quality = 0.808, support = 0.0197, residual support = 31.7: QD2 LEU 73 - HB2 PHE 72 4.02 +/- 0.07 95.518% * 25.5964% (0.82 0.02 32.09) = 98.728% kept QG1 VAL 43 - HB2 PHE 72 7.20 +/- 0.49 3.189% * 5.1678% (0.17 0.02 0.02) = 0.665% QG1 VAL 41 - HB2 PHE 72 8.56 +/- 0.21 1.045% * 8.9075% (0.28 0.02 0.02) = 0.376% HG LEU 31 - HB2 PHE 72 12.35 +/- 0.75 0.126% * 23.4194% (0.75 0.02 0.02) = 0.119% QD1 ILE 56 - HB2 PHE 72 12.75 +/- 0.56 0.098% * 25.2013% (0.81 0.02 0.02) = 0.100% HG3 LYS+ 121 - HB2 PHE 72 16.20 +/- 1.00 0.024% * 11.7075% (0.37 0.02 0.02) = 0.011% Distance limit 3.69 A violated in 11 structures by 0.33 A, eliminated. Peak unassigned. Peak 2879 (0.40, 2.83, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.835, support = 2.59, residual support = 40.5: T QB ALA 64 - HB2 PHE 72 2.52 +/- 0.44 99.996% * 99.8647% (0.84 2.59 40.46) = 100.000% kept QB ALA 47 - HB2 PHE 72 14.89 +/- 0.71 0.004% * 0.1353% (0.15 0.02 0.02) = 0.000% Distance limit 3.63 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 = 0.648, support = 4.71, residual support = 26.6: QD2 LEU 73 - HB3 PHE 72 4.37 +/- 0.19 19.746% * 93.1765% (0.72 5.65 32.09) = 80.864% kept QG2 VAL 18 - HB3 PHE 72 3.34 +/- 0.61 78.216% * 5.5603% (0.33 0.75 3.19) = 19.114% kept QG1 VAL 43 - HB3 PHE 72 6.88 +/- 0.67 1.451% * 0.2396% (0.53 0.02 0.02) = 0.015% QG1 VAL 41 - HB3 PHE 72 8.57 +/- 0.26 0.367% * 0.3163% (0.69 0.02 0.02) = 0.005% HG LEU 31 - HB3 PHE 72 12.29 +/- 0.81 0.044% * 0.3737% (0.82 0.02 0.02) = 0.001% QG2 THR 46 - HB3 PHE 72 10.21 +/- 0.71 0.135% * 0.1098% (0.24 0.02 0.02) = 0.001% QD1 ILE 56 - HB3 PHE 72 12.28 +/- 0.70 0.042% * 0.2237% (0.49 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 1 structures by 0.04 A, kept. Peak 2881 (0.41, 2.28, 40.30 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.81, residual support = 40.5: T QB ALA 64 - HB3 PHE 72 2.65 +/- 0.44 99.972% * 99.7821% (0.63 2.81 40.46) = 100.000% kept QD1 LEU 115 - HB3 PHE 72 11.61 +/- 0.92 0.028% * 0.2179% (0.19 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 0 structures by 0.00 A, kept. Peak 2882 (4.02, 2.83, 40.30 ppm): 9 chemical-shift based assignments, quality = 0.473, support = 0.75, residual support = 3.19: T HA VAL 18 - HB2 PHE 72 2.67 +/- 0.36 98.837% * 81.3179% (0.47 0.75 3.19) = 99.974% kept HA VAL 70 - HB2 PHE 72 7.54 +/- 0.55 0.316% * 3.7543% (0.82 0.02 40.93) = 0.015% HA1 GLY 16 - HB2 PHE 72 6.97 +/- 1.06 0.822% * 1.0649% (0.23 0.02 0.02) = 0.011% HB2 SER 37 - HB2 PHE 72 12.93 +/- 0.60 0.011% * 2.3231% (0.51 0.02 0.02) = 0.000% HA LYS+ 33 - HB2 PHE 72 13.98 +/- 0.55 0.006% * 2.9271% (0.64 0.02 0.02) = 0.000% HA GLN 116 - HB2 PHE 72 16.10 +/- 0.66 0.003% * 3.7543% (0.82 0.02 0.02) = 0.000% HA GLU- 29 - HB2 PHE 72 15.28 +/- 0.49 0.004% * 2.3231% (0.51 0.02 0.02) = 0.000% HB2 SER 82 - HB2 PHE 72 21.25 +/- 0.90 0.001% * 1.8644% (0.41 0.02 0.02) = 0.000% HA SER 48 - HB2 PHE 72 18.05 +/- 0.74 0.001% * 0.6708% (0.15 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 2883 (4.03, 2.28, 40.30 ppm): 8 chemical-shift based assignments, quality = 0.152, support = 1.58, residual support = 3.19: HA VAL 18 - HB3 PHE 72 2.87 +/- 0.64 98.986% * 79.5269% (0.15 1.58 3.19) = 99.951% kept HA1 GLY 16 - HB3 PHE 72 7.56 +/- 0.91 0.492% * 4.1745% (0.63 0.02 0.02) = 0.026% HA VAL 70 - HB3 PHE 72 7.85 +/- 0.47 0.472% * 3.4868% (0.53 0.02 40.93) = 0.021% HB2 SER 37 - HB3 PHE 72 13.38 +/- 0.72 0.018% * 5.6349% (0.85 0.02 0.02) = 0.001% HA GLN 116 - HB3 PHE 72 15.68 +/- 0.72 0.010% * 3.4868% (0.53 0.02 0.02) = 0.000% T HA LYS+ 33 - HB3 PHE 72 14.35 +/- 0.62 0.013% * 1.7743% (0.27 0.02 0.02) = 0.000% T HA GLU- 29 - HB3 PHE 72 15.46 +/- 0.48 0.008% * 1.1377% (0.17 0.02 0.02) = 0.000% HB2 SER 82 - HB3 PHE 72 20.91 +/- 0.92 0.002% * 0.7780% (0.12 0.02 0.02) = 0.000% Distance limit 3.86 A violated in 1 structures by 0.04 A, kept. Not enough quality. Peak unassigned. Peak 2884 (6.69, 2.28, 40.30 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 4.61, residual support = 81.8: O T QD PHE 72 - HB3 PHE 72 2.41 +/- 0.16 99.458% * 99.4677% (0.87 4.61 81.83) = 99.999% kept HZ PHE 72 - HB3 PHE 72 5.84 +/- 0.00 0.528% * 0.1334% (0.27 0.02 81.83) = 0.001% T QE PHE 45 - HB3 PHE 72 10.64 +/- 0.71 0.014% * 0.3989% (0.80 0.02 0.02) = 0.000% Distance limit 3.45 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 = 3.71, residual support = 81.8: O T QD PHE 72 - HB2 PHE 72 2.47 +/- 0.14 99.392% * 99.3387% (0.83 3.71 81.83) = 99.999% kept HZ PHE 72 - HB2 PHE 72 5.84 +/- 0.00 0.596% * 0.1657% (0.26 0.02 81.83) = 0.001% QE PHE 45 - HB2 PHE 72 11.12 +/- 0.64 0.013% * 0.4956% (0.77 0.02 0.02) = 0.000% Distance limit 3.55 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 = 4.04, residual support = 81.8: O HN PHE 72 - HB2 PHE 72 2.73 +/- 0.52 99.988% * 99.7047% (0.79 4.04 81.83) = 100.000% kept HN LEU 104 - HB2 PHE 72 13.66 +/- 0.42 0.012% * 0.2953% (0.47 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 2887 (2.03, 5.57, 52.40 ppm): 12 chemical-shift based assignments, quality = 0.839, support = 0.0197, residual support = 4.04: HG3 GLN 30 - HA LEU 73 6.83 +/- 0.66 36.248% * 13.3017% (0.99 0.02 4.65) = 44.787% kept HB2 GLN 30 - HA LEU 73 6.62 +/- 0.53 42.269% * 10.7462% (0.80 0.02 4.65) = 42.193% kept HB2 GLN 17 - HA LEU 73 8.06 +/- 0.35 14.018% * 6.5324% (0.49 0.02 0.02) = 8.506% kept QB GLU- 15 - HA LEU 73 9.64 +/- 0.63 5.249% * 6.5324% (0.49 0.02 0.02) = 3.185% kept HB3 PRO 68 - HA LEU 73 14.48 +/- 1.41 0.485% * 11.6413% (0.87 0.02 0.02) = 0.525% HB2 PRO 93 - HA LEU 73 13.00 +/- 0.52 0.796% * 2.9879% (0.22 0.02 0.02) = 0.221% HB3 GLU- 25 - HA LEU 73 14.02 +/- 0.60 0.506% * 4.1422% (0.31 0.02 0.02) = 0.195% HB3 GLU- 100 - HA LEU 73 17.42 +/- 1.04 0.150% * 11.6413% (0.87 0.02 0.02) = 0.162% HB ILE 119 - HA LEU 73 17.76 +/- 0.37 0.118% * 10.7462% (0.80 0.02 0.02) = 0.118% HB VAL 108 - HA LEU 73 19.49 +/- 0.55 0.069% * 7.5980% (0.57 0.02 0.02) = 0.049% HB2 LYS+ 111 - HA LEU 73 20.63 +/- 0.72 0.049% * 7.5980% (0.57 0.02 0.02) = 0.034% HB2 ARG+ 54 - HA LEU 73 21.08 +/- 0.43 0.044% * 6.5324% (0.49 0.02 0.02) = 0.026% Distance limit 3.75 A violated in 20 structures by 1.99 A, eliminated. Peak unassigned. Peak 2888 (8.49, 5.57, 52.40 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.89, residual support = 39.0: O HN LYS+ 74 - HA LEU 73 2.43 +/- 0.08 99.975% * 98.8295% (0.69 5.89 39.05) = 100.000% kept HN THR 46 - HA LEU 73 9.84 +/- 0.22 0.023% * 0.1359% (0.28 0.02 0.02) = 0.000% HN LYS+ 112 - HA LEU 73 20.62 +/- 0.33 0.000% * 0.4876% (1.00 0.02 0.02) = 0.000% HN MET 11 - HA LEU 73 21.38 +/- 1.88 0.000% * 0.4716% (0.97 0.02 0.02) = 0.000% HN MET 92 - HA LEU 73 17.57 +/- 0.26 0.001% * 0.0754% (0.15 0.02 0.02) = 0.000% Distance limit 2.93 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 = 0.69, support = 5.85, residual support = 136.3: O HN LEU 73 - HA LEU 73 2.93 +/- 0.01 23.218% * 93.3341% (0.80 6.68 164.70) = 82.244% kept HN ILE 19 - HA LEU 73 2.37 +/- 0.28 76.599% * 6.1074% (0.18 2.00 4.59) = 17.754% kept HN VAL 42 - HA LEU 73 6.61 +/- 0.19 0.182% * 0.2792% (0.80 0.02 2.82) = 0.002% HN LYS+ 106 - HA LEU 73 16.66 +/- 0.29 0.001% * 0.2792% (0.80 0.02 0.02) = 0.000% Distance limit 3.30 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 = 6.41, residual support = 164.7: O HN LEU 73 - HB2 LEU 73 3.09 +/- 0.20 98.242% * 98.8707% (0.38 6.41 164.70) = 99.994% kept HN VAL 42 - HB2 LEU 73 6.08 +/- 0.40 1.751% * 0.3087% (0.38 0.02 2.82) = 0.006% HN LYS+ 106 - HB2 LEU 73 15.27 +/- 0.46 0.007% * 0.8206% (1.00 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.801, support = 2.0, residual support = 8.22: HA VAL 43 - HB2 LEU 73 3.59 +/- 0.26 99.226% * 97.5865% (0.80 2.00 8.22) = 99.990% kept T HA HIS 22 - HB2 LEU 73 8.46 +/- 0.59 0.748% * 1.2188% (1.00 0.02 0.02) = 0.009% HA ASN 69 - HB2 LEU 73 14.30 +/- 0.30 0.027% * 1.1947% (0.98 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.00 A, kept. Peak 2892 (8.50, 1.38, 46.21 ppm): 4 chemical-shift based assignments, quality = 0.249, support = 5.65, residual support = 39.0: HN LYS+ 74 - HB3 LEU 73 2.85 +/- 0.14 99.989% * 97.5886% (0.25 5.65 39.05) = 100.000% kept HN ASP- 78 - HB3 LEU 73 13.46 +/- 0.39 0.009% * 0.5693% (0.41 0.02 0.02) = 0.000% HN LYS+ 112 - HB3 LEU 73 21.75 +/- 0.35 0.001% * 1.0582% (0.76 0.02 0.02) = 0.000% HN MET 11 - HB3 LEU 73 21.79 +/- 2.21 0.001% * 0.7840% (0.57 0.02 0.02) = 0.000% Distance limit 4.13 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 = 0.781, support = 5.59, residual support = 160.7: HN LEU 73 - HG LEU 73 2.85 +/- 0.26 66.927% * 86.4052% (0.80 5.73 164.70) = 97.594% kept HN ILE 19 - HG12 ILE 19 3.74 +/- 0.29 14.222% * 5.7737% (0.06 5.36 129.25) = 1.386% HN VAL 42 - HG LEU 40 4.76 +/- 1.40 8.871% * 6.5870% (0.15 2.34 1.47) = 0.986% HN VAL 42 - HG LEU 73 4.36 +/- 0.47 5.741% * 0.3015% (0.80 0.02 2.82) = 0.029% HN ILE 19 - HG LEU 73 5.13 +/- 0.60 3.544% * 0.0659% (0.18 0.02 4.59) = 0.004% HN LEU 73 - HG12 ILE 19 6.88 +/- 0.60 0.387% * 0.0985% (0.26 0.02 4.59) = 0.001% HN VAL 42 - HG12 ILE 19 9.01 +/- 0.70 0.073% * 0.0985% (0.26 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 40 8.68 +/- 1.39 0.119% * 0.0562% (0.15 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 10.58 +/- 0.41 0.025% * 0.0562% (0.15 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 15.09 +/- 0.67 0.003% * 0.3015% (0.80 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 80 11.09 +/- 1.19 0.024% * 0.0367% (0.10 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 13.53 +/- 1.02 0.007% * 0.0367% (0.10 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 11.80 +/- 1.44 0.017% * 0.0123% (0.03 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 115 11.16 +/- 0.64 0.019% * 0.0084% (0.02 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 12.51 +/- 1.13 0.011% * 0.0080% (0.02 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 20.43 +/- 0.67 0.000% * 0.0985% (0.26 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 18.80 +/- 1.31 0.001% * 0.0367% (0.10 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 115 15.07 +/- 1.27 0.003% * 0.0084% (0.02 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 115 15.14 +/- 1.27 0.003% * 0.0084% (0.02 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 115 17.38 +/- 1.29 0.001% * 0.0018% (0.00 0.02 0.02) = 0.000% Distance limit 3.47 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 = 0.212, support = 0.0197, residual support = 0.0197: HN LEU 71 - HG LEU 73 6.62 +/- 0.16 17.047% * 15.0226% (0.28 0.02 0.02) = 45.254% kept HN LEU 71 - HG LEU 40 5.16 +/- 0.94 67.661% * 2.8008% (0.05 0.02 0.02) = 33.487% kept HN THR 26 - HG LEU 80 7.38 +/- 0.72 10.396% * 5.4916% (0.10 0.02 0.02) = 10.089% kept HN THR 26 - HG LEU 73 10.83 +/- 0.49 0.847% * 45.1304% (0.84 0.02 0.02) = 6.753% kept HN LEU 71 - HG12 ILE 19 8.63 +/- 0.68 3.354% * 4.9061% (0.09 0.02 0.02) = 2.908% kept HN THR 26 - HG12 ILE 19 11.74 +/- 0.49 0.556% * 14.7389% (0.27 0.02 0.02) = 1.448% HN THR 26 - HG LEU 40 19.00 +/- 1.29 0.025% * 8.4139% (0.16 0.02 0.02) = 0.037% HN LEU 71 - HG LEU 80 16.83 +/- 1.00 0.063% * 1.8280% (0.03 0.02 0.02) = 0.020% HN LEU 71 - HG LEU 115 17.87 +/- 1.32 0.047% * 0.4165% (0.01 0.02 0.02) = 0.003% HN THR 26 - HG LEU 115 26.66 +/- 1.19 0.004% * 1.2512% (0.02 0.02 0.02) = 0.001% Distance limit 3.97 A violated in 17 structures by 0.78 A, eliminated. Peak unassigned. Peak 2895 (8.97, 0.78, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.375, support = 7.65, residual support = 164.7: HN LEU 73 - QD2 LEU 73 2.61 +/- 0.57 90.451% * 98.6467% (0.38 7.65 164.70) = 99.973% kept HN VAL 42 - QD2 LEU 73 3.86 +/- 0.71 9.031% * 0.2579% (0.38 0.02 2.82) = 0.026% HN LYS+ 106 - HG3 LYS+ 121 7.25 +/- 1.01 0.500% * 0.2338% (0.34 0.02 0.02) = 0.001% HN LYS+ 106 - QD2 LEU 73 13.13 +/- 1.23 0.006% * 0.6857% (1.00 0.02 0.02) = 0.000% HN VAL 42 - HG3 LYS+ 121 13.40 +/- 0.92 0.008% * 0.0880% (0.13 0.02 0.02) = 0.000% HN LEU 73 - HG3 LYS+ 121 16.21 +/- 0.88 0.003% * 0.0880% (0.13 0.02 0.02) = 0.000% Distance limit 3.65 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 = 5.93, residual support = 39.0: HN LYS+ 74 - QD2 LEU 73 4.11 +/- 0.16 99.809% * 96.8298% (0.25 5.93 39.05) = 99.999% kept HN ASP- 78 - QD2 LEU 73 13.20 +/- 0.57 0.100% * 0.5385% (0.41 0.02 0.02) = 0.001% HN MET 11 - QD2 LEU 73 17.53 +/- 2.05 0.023% * 0.7415% (0.57 0.02 0.02) = 0.000% HN LYS+ 112 - QD2 LEU 73 17.99 +/- 1.07 0.017% * 1.0010% (0.76 0.02 0.02) = 0.000% HN LYS+ 112 - HG3 LYS+ 121 15.13 +/- 0.60 0.042% * 0.3413% (0.26 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 LYS+ 121 20.26 +/- 0.89 0.007% * 0.1114% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 121 26.04 +/- 0.97 0.002% * 0.1836% (0.14 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 121 34.41 +/- 2.20 0.000% * 0.2529% (0.19 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 5 structures by 0.18 A, kept. Peak 2898 (8.50, 1.48, 36.69 ppm): 4 chemical-shift based assignments, quality = 0.2, support = 5.62, residual support = 174.9: O HN LYS+ 74 - HB2 LYS+ 74 2.98 +/- 0.20 99.943% * 97.5731% (0.20 5.62 174.89) = 100.000% kept HN ASP- 78 - HB2 LYS+ 74 11.05 +/- 0.58 0.055% * 0.5729% (0.33 0.02 0.02) = 0.000% HN LYS+ 112 - HB2 LYS+ 74 18.44 +/- 0.35 0.002% * 1.0650% (0.61 0.02 0.02) = 0.000% HN MET 11 - HB2 LYS+ 74 23.81 +/- 2.12 0.000% * 0.7890% (0.45 0.02 0.02) = 0.000% Distance limit 3.58 A violated in 0 structures by 0.00 A, kept. Peak 2899 (8.51, 1.41, 36.69 ppm): 4 chemical-shift based assignments, quality = 0.408, support = 0.0198, residual support = 26.8: HN VAL 75 - HB3 LYS+ 74 4.01 +/- 0.13 99.630% * 23.3279% (0.41 0.02 27.05) = 99.238% kept HN ASP- 78 - HB3 LYS+ 74 10.25 +/- 0.39 0.359% * 49.2209% (0.87 0.02 0.02) = 0.755% HN LYS+ 112 - HB3 LYS+ 74 19.55 +/- 0.41 0.008% * 17.5137% (0.31 0.02 0.02) = 0.006% HN MET 11 - HB3 LYS+ 74 23.69 +/- 2.33 0.003% * 9.9375% (0.18 0.02 0.02) = 0.001% Distance limit 3.71 A violated in 11 structures by 0.30 A, eliminated. Peak unassigned. Peak 2900 (8.52, 1.24, 25.23 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 5.53, residual support = 27.0: HN VAL 75 - HG2 LYS+ 74 2.48 +/- 0.61 99.928% * 99.4944% (0.84 5.53 27.05) = 100.000% kept HN ASP- 78 - HG2 LYS+ 74 8.74 +/- 1.05 0.065% * 0.4220% (0.98 0.02 0.02) = 0.000% HN VAL 75 - HG3 LYS+ 111 16.85 +/- 0.89 0.004% * 0.0384% (0.09 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 18.62 +/- 1.30 0.002% * 0.0451% (0.10 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.03 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 3.89 +/- 0.68 99.923% * 95.5857% (0.84 0.34 0.34) = 99.996% kept QD1 LEU 115 - HA THR 77 14.43 +/- 0.67 0.077% * 4.4143% (0.65 0.02 0.02) = 0.004% Distance limit 3.51 A violated in 4 structures by 0.39 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 = 38.5: O HN ASP- 78 - HB3 ASP- 78 2.26 +/- 0.32 99.983% * 99.5223% (0.95 3.95 38.52) = 100.000% kept HN VAL 75 - HB3 ASP- 78 9.89 +/- 0.35 0.017% * 0.4777% (0.90 0.02 0.12) = 0.000% Distance limit 3.54 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 = 5.06, residual support = 38.5: O HN ASP- 78 - HB2 ASP- 78 2.79 +/- 0.27 99.948% * 99.6265% (0.95 5.06 38.52) = 100.000% kept HN VAL 75 - HB2 ASP- 78 9.99 +/- 0.31 0.052% * 0.3735% (0.90 0.02 0.12) = 0.000% Distance limit 3.49 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 = 4.27, residual support = 55.1: O T HB3 GLU- 79 - HA GLU- 79 2.87 +/- 0.13 99.884% * 98.5995% (1.00 4.27 55.14) = 100.000% kept T HB2 GLN 90 - HA GLU- 79 9.63 +/- 1.57 0.108% * 0.2801% (0.61 0.02 0.02) = 0.000% HB3 GLU- 29 - HA GLU- 79 16.53 +/- 0.77 0.003% * 0.3699% (0.80 0.02 0.02) = 0.000% HG3 GLU- 29 - HA GLU- 79 15.61 +/- 0.43 0.004% * 0.1899% (0.41 0.02 0.02) = 0.000% QB GLU- 36 - HA GLU- 79 23.33 +/- 0.49 0.000% * 0.4578% (0.99 0.02 0.02) = 0.000% HG3 GLU- 100 - HA GLU- 79 26.53 +/- 0.62 0.000% * 0.1028% (0.22 0.02 0.02) = 0.000% Distance limit 3.09 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 = 3.57, residual support = 55.1: O QG GLU- 79 - HB3 GLU- 79 2.25 +/- 0.09 99.986% * 97.7635% (0.98 3.57 55.14) = 100.000% kept QG GLU- 79 - HB2 GLN 90 10.63 +/- 1.20 0.011% * 0.2036% (0.36 0.02 0.02) = 0.000% QG GLN 32 - HB3 GLU- 79 16.53 +/- 1.31 0.001% * 0.4273% (0.76 0.02 0.02) = 0.000% HB VAL 107 - HB2 GLN 90 15.45 +/- 0.56 0.001% * 0.0462% (0.08 0.02 0.02) = 0.000% HB3 PHE 97 - HB3 GLU- 79 20.39 +/- 0.77 0.000% * 0.2299% (0.41 0.02 0.02) = 0.000% HB VAL 107 - HB3 GLU- 79 18.88 +/- 0.98 0.000% * 0.1245% (0.22 0.02 0.02) = 0.000% QG GLN 32 - HB2 GLN 90 21.55 +/- 1.67 0.000% * 0.1588% (0.28 0.02 0.02) = 0.000% HB2 GLU- 100 - HB3 GLU- 79 24.62 +/- 0.88 0.000% * 0.3841% (0.69 0.02 0.02) = 0.000% HB3 PHE 97 - HB2 GLN 90 19.69 +/- 0.41 0.000% * 0.0854% (0.15 0.02 0.02) = 0.000% HB2 GLN 116 - HB3 GLU- 79 27.02 +/- 0.98 0.000% * 0.3165% (0.57 0.02 0.02) = 0.000% HB2 GLN 116 - HB2 GLN 90 23.31 +/- 0.71 0.000% * 0.1176% (0.21 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 GLN 90 25.83 +/- 0.70 0.000% * 0.1427% (0.26 0.02 0.02) = 0.000% Distance limit 2.58 A violated in 0 structures by 0.00 A, kept. Peak 2906 (2.90, 2.14, 31.53 ppm): 12 chemical-shift based assignments, quality = 0.958, support = 2.4, residual support = 5.85: HB2 ASP- 76 - HB3 GLU- 79 3.53 +/- 0.58 88.414% * 37.5289% (1.00 2.01 3.59) = 83.125% kept HB2 ASP- 78 - HB3 GLU- 79 5.33 +/- 0.49 10.967% * 61.4113% (0.76 4.29 16.99) = 16.873% kept HB2 ASP- 78 - HB2 GLN 90 9.62 +/- 1.34 0.364% * 0.1063% (0.28 0.02 0.02) = 0.001% HB2 ASP- 76 - HB2 GLN 90 10.75 +/- 1.35 0.200% * 0.1387% (0.37 0.02 0.02) = 0.001% T HB2 ASN 28 - HB3 GLU- 79 13.57 +/- 0.62 0.037% * 0.0655% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HB3 GLU- 79 17.67 +/- 1.57 0.009% * 0.0933% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HB3 GLU- 79 26.27 +/- 0.83 0.001% * 0.3612% (0.97 0.02 0.02) = 0.000% T HB2 ASN 28 - HB2 GLN 90 19.53 +/- 1.05 0.004% * 0.0244% (0.07 0.02 0.02) = 0.000% QE LYS+ 66 - HB3 GLU- 79 25.04 +/- 0.82 0.001% * 0.0741% (0.20 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLN 90 23.47 +/- 1.36 0.001% * 0.0347% (0.09 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLN 90 30.05 +/- 0.58 0.000% * 0.1342% (0.36 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLN 90 26.37 +/- 0.97 0.001% * 0.0275% (0.07 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.00 A, kept. Peak 2907 (4.26, 2.14, 31.53 ppm): 20 chemical-shift based assignments, quality = 0.801, support = 4.27, residual support = 55.1: O T HA GLU- 79 - HB3 GLU- 79 2.87 +/- 0.13 80.562% * 96.2996% (0.80 4.27 55.14) = 99.983% kept HB THR 77 - HB2 GLN 90 4.47 +/- 1.39 15.486% * 0.0646% (0.11 0.02 0.02) = 0.013% HA SER 85 - HB2 GLN 90 5.38 +/- 0.82 3.654% * 0.0646% (0.11 0.02 0.02) = 0.003% HB THR 77 - HB3 GLU- 79 8.39 +/- 0.58 0.159% * 0.1739% (0.31 0.02 0.02) = 0.000% T HA GLU- 79 - HB2 GLN 90 9.63 +/- 1.57 0.080% * 0.1676% (0.30 0.02 0.02) = 0.000% HA SER 85 - HB3 GLU- 79 11.69 +/- 0.65 0.020% * 0.1739% (0.31 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 12.40 +/- 0.72 0.014% * 0.1405% (0.25 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 16.26 +/- 0.67 0.003% * 0.5522% (0.98 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 17.38 +/- 0.80 0.002% * 0.5329% (0.95 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 14.71 +/- 0.86 0.005% * 0.1980% (0.35 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 12.61 +/- 0.68 0.011% * 0.0522% (0.09 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 16.92 +/- 0.79 0.002% * 0.2052% (0.36 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 19.97 +/- 0.75 0.001% * 0.2316% (0.41 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 23.54 +/- 0.61 0.000% * 0.4887% (0.87 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 18.57 +/- 0.55 0.001% * 0.0861% (0.15 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 26.78 +/- 0.54 0.000% * 0.1816% (0.32 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 28.37 +/- 2.64 0.000% * 0.1254% (0.22 0.02 0.02) = 0.000% HA SER 117 - HB3 GLU- 79 28.22 +/- 0.92 0.000% * 0.1566% (0.28 0.02 0.02) = 0.000% HA SER 117 - HB2 GLN 90 24.92 +/- 0.70 0.000% * 0.0582% (0.10 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 36.79 +/- 2.11 0.000% * 0.0466% (0.08 0.02 0.02) = 0.000% Distance limit 3.66 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 = 0.27, support = 3.96, residual support = 89.7: O T HA GLN 90 - HB2 GLN 90 2.45 +/- 0.14 97.954% * 92.1881% (0.27 3.96 89.66) = 99.992% kept HA ALA 91 - HB2 GLN 90 4.97 +/- 0.47 1.963% * 0.3119% (0.18 0.02 32.54) = 0.007% T HA GLN 90 - HB3 GLU- 79 9.31 +/- 1.12 0.041% * 1.2523% (0.73 0.02 0.02) = 0.001% HA TRP 27 - HB3 GLU- 79 9.77 +/- 0.58 0.027% * 0.4795% (0.28 0.02 0.02) = 0.000% HA ALA 91 - HB3 GLU- 79 12.53 +/- 1.46 0.008% * 0.8395% (0.49 0.02 0.02) = 0.000% HA ALA 110 - HB2 GLN 90 14.27 +/- 0.54 0.003% * 0.5352% (0.31 0.02 0.02) = 0.000% HA ALA 110 - HB3 GLU- 79 18.37 +/- 1.03 0.001% * 1.4405% (0.84 0.02 0.02) = 0.000% HA VAL 107 - HB2 GLN 90 15.64 +/- 0.76 0.002% * 0.4145% (0.24 0.02 0.02) = 0.000% HA VAL 107 - HB3 GLU- 79 20.42 +/- 0.90 0.000% * 1.1157% (0.65 0.02 0.02) = 0.000% HA TRP 27 - HB2 GLN 90 16.47 +/- 1.12 0.001% * 0.1782% (0.10 0.02 0.02) = 0.000% HA PHE 55 - HB3 GLU- 79 22.15 +/- 0.85 0.000% * 0.9074% (0.53 0.02 0.02) = 0.000% HA PHE 55 - HB2 GLN 90 19.73 +/- 0.83 0.000% * 0.3371% (0.20 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.936, support = 2.48, residual support = 7.14: HB2 ASP- 76 - HB2 GLU- 79 2.65 +/- 0.51 82.236% * 37.2498% (1.00 1.89 3.59) = 73.521% kept HB2 ASP- 78 - HB2 GLU- 79 4.04 +/- 0.80 17.760% * 62.1227% (0.76 4.11 16.99) = 26.479% kept HB2 ASN 28 - HB2 GLU- 79 14.95 +/- 0.76 0.004% * 0.0692% (0.18 0.02 0.02) = 0.000% QE LYS+ 33 - HB2 GLU- 79 18.51 +/- 1.56 0.001% * 0.0986% (0.25 0.02 0.02) = 0.000% HB2 ASN 69 - HB2 GLU- 79 26.77 +/- 1.03 0.000% * 0.3815% (0.97 0.02 0.02) = 0.000% QE LYS+ 66 - HB2 GLU- 79 24.92 +/- 0.98 0.000% * 0.0782% (0.20 0.02 0.02) = 0.000% Distance limit 3.83 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 = 5.31, residual support = 47.9: HN LEU 80 - HB2 GLU- 79 3.35 +/- 0.42 99.827% * 98.4980% (0.61 5.31 47.93) = 99.999% kept HN SER 85 - HB2 GLU- 79 10.11 +/- 0.48 0.149% * 0.2977% (0.49 0.02 0.02) = 0.000% HN CYS 53 - HB2 GLU- 79 14.79 +/- 0.78 0.016% * 0.2296% (0.38 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLU- 79 17.90 +/- 0.70 0.005% * 0.5306% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLU- 79 19.39 +/- 0.76 0.003% * 0.4442% (0.73 0.02 0.02) = 0.000% Distance limit 3.41 A violated in 0 structures by 0.08 A, kept. Peak 2911 (8.07, 2.14, 31.53 ppm): 10 chemical-shift based assignments, quality = 0.607, support = 5.43, residual support = 47.9: HN LEU 80 - HB3 GLU- 79 2.11 +/- 0.47 98.623% * 97.8657% (0.61 5.43 47.93) = 99.998% kept HN SER 85 - HB2 GLN 90 6.03 +/- 0.94 1.324% * 0.1074% (0.18 0.02 0.02) = 0.001% HN SER 85 - HB3 GLU- 79 9.34 +/- 0.63 0.019% * 0.2891% (0.49 0.02 0.02) = 0.000% HN LEU 80 - HB2 GLN 90 10.09 +/- 1.21 0.027% * 0.1339% (0.23 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 16.67 +/- 0.66 0.001% * 0.5152% (0.87 0.02 0.02) = 0.000% HN CYS 53 - HB3 GLU- 79 15.82 +/- 0.85 0.002% * 0.2229% (0.38 0.02 0.02) = 0.000% HN CYS 53 - HB2 GLN 90 14.09 +/- 0.91 0.002% * 0.0828% (0.14 0.02 0.02) = 0.000% HN ALA 34 - HB3 GLU- 79 18.36 +/- 0.65 0.000% * 0.4313% (0.73 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 22.17 +/- 0.98 0.000% * 0.1914% (0.32 0.02 0.02) = 0.000% HN ALA 34 - HB2 GLN 90 23.44 +/- 0.87 0.000% * 0.1602% (0.27 0.02 0.02) = 0.000% Distance limit 3.36 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 = 89.6: O HN GLN 90 - HB2 GLN 90 4.02 +/- 0.11 95.762% * 95.2380% (0.23 5.58 89.66) = 99.985% kept HE1 HIS 22 - HB3 GLU- 79 7.75 +/- 1.24 3.516% * 0.2335% (0.15 0.02 0.02) = 0.009% HN GLN 90 - HB3 GLU- 79 10.71 +/- 1.20 0.345% * 0.9180% (0.61 0.02 0.02) = 0.003% HN GLY 109 - HB2 GLN 90 10.61 +/- 0.76 0.317% * 0.5043% (0.33 0.02 0.02) = 0.002% HN GLY 109 - HB3 GLU- 79 16.96 +/- 1.02 0.019% * 1.3573% (0.90 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLU- 79 21.40 +/- 0.81 0.004% * 1.2119% (0.80 0.02 0.02) = 0.000% HN ILE 103 - HB2 GLN 90 19.54 +/- 0.64 0.007% * 0.4503% (0.30 0.02 0.02) = 0.000% HE1 HIS 22 - HB2 GLN 90 16.39 +/- 1.96 0.029% * 0.0868% (0.06 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.07 A, kept. Peak 2913 (8.07, 2.38, 37.37 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 5.01, residual support = 47.9: HN LEU 80 - QG GLU- 79 2.64 +/- 0.55 99.914% * 98.4100% (0.61 5.01 47.93) = 100.000% kept HN SER 85 - QG GLU- 79 9.47 +/- 0.38 0.069% * 0.3152% (0.49 0.02 0.02) = 0.000% HN CYS 53 - QG GLU- 79 15.22 +/- 1.06 0.011% * 0.2430% (0.38 0.02 0.02) = 0.000% HN GLN 32 - QG GLU- 79 15.61 +/- 1.05 0.004% * 0.5617% (0.87 0.02 0.02) = 0.000% HN ALA 34 - QG GLU- 79 17.32 +/- 1.11 0.002% * 0.4702% (0.73 0.02 0.02) = 0.000% Distance limit 3.65 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 = 5.37, residual support = 47.9: O HN LEU 80 - HA GLU- 79 3.02 +/- 0.24 99.850% * 97.1247% (0.28 5.37 47.93) = 99.998% kept HN SER 85 - HA GLU- 79 8.98 +/- 0.66 0.147% * 1.0875% (0.84 0.02 0.02) = 0.002% HN GLN 32 - HA GLU- 79 18.81 +/- 0.52 0.002% * 1.2991% (1.00 0.02 0.02) = 0.000% HN ALA 34 - HA GLU- 79 20.74 +/- 0.53 0.001% * 0.4887% (0.38 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 2 structures by 0.04 A, kept. Peak 2915 (1.40, 0.59, 24.39 ppm): 15 chemical-shift based assignments, quality = 0.517, support = 4.45, residual support = 81.7: O HG LEU 80 - QD2 LEU 80 2.11 +/- 0.02 86.156% * 23.6763% (0.34 4.13 81.74) = 66.632% kept O HB2 LEU 80 - QD2 LEU 80 2.94 +/- 0.27 13.768% * 74.1942% (0.87 5.09 81.74) = 33.368% kept HB3 LYS+ 74 - QD2 LEU 80 8.41 +/- 0.65 0.024% * 0.3295% (0.98 0.02 0.02) = 0.000% T HB3 LEU 73 - QD2 LEU 80 7.71 +/- 0.47 0.038% * 0.0838% (0.25 0.02 0.02) = 0.000% QB LEU 98 - QD2 LEU 80 11.11 +/- 0.65 0.004% * 0.3244% (0.97 0.02 0.02) = 0.000% HG12 ILE 19 - QD2 LEU 80 11.53 +/- 0.43 0.003% * 0.1507% (0.45 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD2 LEU 80 13.43 +/- 1.13 0.001% * 0.1261% (0.38 0.02 0.02) = 0.000% HB VAL 42 - QD2 LEU 80 12.88 +/- 0.49 0.002% * 0.1037% (0.31 0.02 0.02) = 0.000% QB ALA 110 - QD2 LEU 80 13.92 +/- 0.58 0.001% * 0.1261% (0.38 0.02 0.02) = 0.000% QB ALA 12 - QD2 LEU 80 16.75 +/- 2.11 0.000% * 0.2569% (0.76 0.02 0.02) = 0.000% QB ALA 61 - QD2 LEU 80 13.86 +/- 0.61 0.001% * 0.0665% (0.20 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD2 LEU 80 20.96 +/- 0.86 0.000% * 0.3244% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD2 LEU 80 17.86 +/- 1.36 0.000% * 0.0748% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD2 LEU 80 18.75 +/- 1.44 0.000% * 0.1037% (0.31 0.02 0.02) = 0.000% HB2 LYS+ 112 - QD2 LEU 80 21.96 +/- 0.47 0.000% * 0.0589% (0.18 0.02 0.02) = 0.000% Distance limit 2.84 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 = 0.908, support = 5.46, residual support = 57.6: HA LEU 80 - QD2 LEU 80 2.42 +/- 0.76 60.346% * 56.6505% (0.87 6.13 81.74) = 67.513% kept HA THR 23 - QD2 LEU 80 2.62 +/- 0.54 38.315% * 42.9285% (0.99 4.06 7.45) = 32.483% kept HB THR 23 - QD2 LEU 80 4.46 +/- 0.46 1.292% * 0.1548% (0.73 0.02 7.45) = 0.004% HA ASP- 78 - QD2 LEU 80 8.06 +/- 0.63 0.046% * 0.1707% (0.80 0.02 1.57) = 0.000% HA ASP- 105 - QD2 LEU 80 17.35 +/- 0.68 0.000% * 0.0956% (0.45 0.02 0.02) = 0.000% Distance limit 2.75 A violated in 0 structures by 0.00 A, kept. Peak 2917 (7.32, 0.59, 24.39 ppm): 6 chemical-shift based assignments, quality = 0.417, support = 3.66, residual support = 14.6: HN THR 23 - QD2 LEU 80 3.13 +/- 0.77 76.958% * 23.0870% (0.41 2.82 7.45) = 65.339% kept HN LYS+ 81 - QD2 LEU 80 4.39 +/- 0.53 20.353% * 41.7924% (0.38 5.60 30.56) = 31.281% kept HE3 TRP 27 - QD2 LEU 80 6.00 +/- 0.52 2.661% * 34.5435% (0.92 1.88 3.83) = 3.380% kept QE PHE 95 - QD2 LEU 80 12.71 +/- 0.40 0.024% * 0.1783% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 80 18.48 +/- 0.46 0.002% * 0.3450% (0.87 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 80 18.57 +/- 0.56 0.002% * 0.0538% (0.14 0.02 0.02) = 0.000% Distance limit 3.57 A violated in 0 structures by 0.00 A, kept. Peak 2918 (9.19, 0.59, 24.39 ppm): 2 chemical-shift based assignments, quality = 0.309, support = 2.98, residual support = 9.57: HN VAL 24 - QD2 LEU 80 2.57 +/- 0.30 99.973% * 99.5180% (0.31 2.98 9.57) = 100.000% kept HN VAL 43 - QD2 LEU 80 10.69 +/- 0.44 0.027% * 0.4820% (0.22 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.253, support = 3.47, residual support = 20.3: HN LYS+ 81 - QD1 LEU 80 4.73 +/- 0.90 26.393% * 73.8968% (0.24 5.08 30.56) = 55.844% kept HN THR 23 - QD1 LEU 80 3.43 +/- 1.17 67.301% * 22.8581% (0.27 1.43 7.45) = 44.048% kept HE3 TRP 27 - QD1 LEU 80 5.78 +/- 1.66 4.040% * 0.7157% (0.60 0.02 3.83) = 0.083% HE3 TRP 27 - QD2 LEU 98 6.31 +/- 0.91 2.013% * 0.4102% (0.34 0.02 0.02) = 0.024% QE PHE 95 - QD2 LEU 98 9.47 +/- 0.37 0.122% * 0.1992% (0.17 0.02 0.02) = 0.001% QE PHE 95 - QD1 LEU 80 11.87 +/- 1.25 0.036% * 0.3476% (0.29 0.02 0.02) = 0.000% HN THR 23 - QD2 LEU 98 11.55 +/- 0.84 0.041% * 0.1827% (0.15 0.02 0.02) = 0.000% HN LYS+ 81 - QD2 LEU 98 13.22 +/- 0.52 0.017% * 0.1668% (0.14 0.02 0.02) = 0.000% QD PHE 55 - QD1 LEU 80 17.69 +/- 0.89 0.003% * 0.6725% (0.56 0.02 0.02) = 0.000% QD PHE 55 - QD2 LEU 98 16.28 +/- 0.49 0.005% * 0.3855% (0.32 0.02 0.02) = 0.000% HN LEU 67 - QD2 LEU 98 12.32 +/- 0.47 0.026% * 0.0601% (0.05 0.02 0.02) = 0.000% HN LEU 67 - QD1 LEU 80 17.80 +/- 1.55 0.003% * 0.1049% (0.09 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.02 A, kept. Peak 2920 (7.30, 1.56, 25.02 ppm): 15 chemical-shift based assignments, quality = 0.867, support = 4.82, residual support = 100.9: HN LYS+ 81 - QG LYS+ 81 2.31 +/- 0.23 99.948% * 98.5259% (0.87 4.82 100.85) = 100.000% kept HE3 TRP 27 - HG2 LYS+ 33 9.26 +/- 0.30 0.027% * 0.1011% (0.21 0.02 0.02) = 0.000% HE3 TRP 27 - QG LYS+ 81 12.00 +/- 0.57 0.006% * 0.2112% (0.45 0.02 0.02) = 0.000% QD PHE 60 - QG LYS+ 81 13.98 +/- 0.41 0.002% * 0.2479% (0.53 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 106 11.73 +/- 1.19 0.008% * 0.0545% (0.12 0.02 0.02) = 0.000% QD PHE 60 - HG2 LYS+ 33 14.05 +/- 0.89 0.003% * 0.1187% (0.25 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 14.99 +/- 1.80 0.002% * 0.0465% (0.10 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 17.80 +/- 0.64 0.001% * 0.1768% (0.38 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 20.55 +/- 0.73 0.000% * 0.1957% (0.42 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 19.40 +/- 1.42 0.000% * 0.0899% (0.19 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 16.90 +/- 0.67 0.001% * 0.0389% (0.08 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 33 17.10 +/- 1.24 0.001% * 0.0305% (0.06 0.02 0.02) = 0.000% HN LYS+ 66 - QG LYS+ 81 23.24 +/- 0.46 0.000% * 0.0638% (0.14 0.02 0.02) = 0.000% HN LYS+ 66 - HG2 LYS+ 106 18.50 +/- 0.85 0.000% * 0.0140% (0.03 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 26.75 +/- 0.89 0.000% * 0.0847% (0.18 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.769, residual support = 1.54: HN GLU- 79 - QG LYS+ 81 3.72 +/- 0.14 99.430% * 94.0496% (0.65 0.77 1.54) = 99.996% kept HN THR 94 - QG LYS+ 81 10.80 +/- 0.53 0.172% * 0.9426% (0.25 0.02 0.02) = 0.002% HN VAL 70 - HG2 LYS+ 33 11.03 +/- 1.54 0.206% * 0.7441% (0.20 0.02 0.02) = 0.002% HN THR 94 - HG2 LYS+ 106 11.24 +/- 1.08 0.169% * 0.2074% (0.05 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 33 20.57 +/- 0.44 0.004% * 1.1709% (0.31 0.02 0.02) = 0.000% HN VAL 70 - HG2 LYS+ 106 17.63 +/- 0.89 0.010% * 0.3420% (0.09 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 106 19.75 +/- 1.41 0.005% * 0.5381% (0.14 0.02 0.02) = 0.000% HN VAL 70 - QG LYS+ 81 23.23 +/- 0.45 0.002% * 1.5541% (0.41 0.02 0.02) = 0.000% HN THR 94 - HG2 LYS+ 33 20.36 +/- 0.84 0.004% * 0.4513% (0.12 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.02 A, kept. Peak 2922 (7.32, 1.87, 32.96 ppm): 12 chemical-shift based assignments, quality = 0.375, support = 5.21, residual support = 100.9: O HN LYS+ 81 - QB LYS+ 81 2.40 +/- 0.14 99.542% * 96.8798% (0.38 5.21 100.85) = 99.999% kept QD PHE 55 - HB3 PRO 52 6.20 +/- 0.50 0.393% * 0.0986% (0.10 0.02 0.02) = 0.000% HN THR 23 - QB LYS+ 81 10.12 +/- 0.65 0.018% * 0.4075% (0.41 0.02 0.02) = 0.000% HE3 TRP 27 - QB LYS+ 81 12.59 +/- 0.62 0.005% * 0.9150% (0.92 0.02 0.02) = 0.000% QE PHE 95 - HB3 PRO 52 9.07 +/- 0.54 0.039% * 0.0510% (0.05 0.02 0.02) = 0.000% QE PHE 95 - QB LYS+ 81 15.04 +/- 0.33 0.002% * 0.4444% (0.45 0.02 0.02) = 0.000% QD PHE 55 - QB LYS+ 81 19.05 +/- 0.62 0.000% * 0.8598% (0.87 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 PRO 52 21.07 +/- 0.49 0.000% * 0.1050% (0.11 0.02 0.02) = 0.000% HN LYS+ 81 - HB3 PRO 52 18.27 +/- 0.64 0.001% * 0.0427% (0.04 0.02 0.02) = 0.000% HN LEU 67 - QB LYS+ 81 24.48 +/- 0.33 0.000% * 0.1341% (0.14 0.02 0.02) = 0.000% HN THR 23 - HB3 PRO 52 21.40 +/- 0.73 0.000% * 0.0467% (0.05 0.02 0.02) = 0.000% HN LEU 67 - HB3 PRO 52 22.40 +/- 0.40 0.000% * 0.0154% (0.02 0.02 0.02) = 0.000% Distance limit 2.96 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 = 5.29, residual support = 100.9: O HN LYS+ 81 - HA LYS+ 81 2.80 +/- 0.04 99.977% * 99.3572% (0.87 5.29 100.85) = 100.000% kept HE3 TRP 27 - HA LYS+ 81 11.99 +/- 0.69 0.018% * 0.1941% (0.45 0.02 0.02) = 0.000% QD PHE 60 - HA LYS+ 81 14.92 +/- 0.28 0.004% * 0.2277% (0.53 0.02 0.02) = 0.000% QD PHE 55 - HA LYS+ 81 19.84 +/- 0.56 0.001% * 0.1624% (0.38 0.02 0.02) = 0.000% HN LYS+ 66 - HA LYS+ 81 25.13 +/- 0.39 0.000% * 0.0586% (0.14 0.02 0.02) = 0.000% Distance limit 3.26 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 = 0.84, support = 2.02, residual support = 7.73: HA ASP- 78 - QG LYS+ 81 3.34 +/- 0.62 84.055% * 35.8909% (0.98 1.11 0.84) = 76.806% kept HA LEU 80 - QG LYS+ 81 4.59 +/- 0.33 14.647% * 62.1754% (0.38 5.02 30.56) = 23.184% kept HA THR 23 - QG LYS+ 81 8.21 +/- 0.60 0.623% * 0.5042% (0.76 0.02 0.02) = 0.008% HA PHE 45 - QG LYS+ 81 8.55 +/- 0.36 0.445% * 0.1018% (0.15 0.02 0.02) = 0.001% HB THR 23 - QG LYS+ 81 10.45 +/- 0.79 0.149% * 0.1645% (0.25 0.02 0.02) = 0.001% HA THR 23 - HG2 LYS+ 33 15.53 +/- 0.68 0.012% * 0.2414% (0.37 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 33 14.47 +/- 0.96 0.019% * 0.0788% (0.12 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 33 18.08 +/- 1.11 0.006% * 0.1185% (0.18 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 106 13.71 +/- 1.38 0.029% * 0.0224% (0.03 0.02 0.02) = 0.000% HA PHE 45 - HG2 LYS+ 33 17.30 +/- 0.63 0.006% * 0.0487% (0.07 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 106 20.94 +/- 1.33 0.002% * 0.1423% (0.22 0.02 0.02) = 0.000% HA ASP- 78 - HG2 LYS+ 33 23.93 +/- 0.36 0.001% * 0.3096% (0.47 0.02 0.02) = 0.000% HA LEU 80 - HG2 LYS+ 106 19.02 +/- 1.59 0.004% * 0.0545% (0.08 0.02 0.02) = 0.000% HA THR 23 - HG2 LYS+ 106 21.41 +/- 1.80 0.002% * 0.1109% (0.17 0.02 0.02) = 0.000% HB THR 23 - HG2 LYS+ 106 22.85 +/- 1.90 0.001% * 0.0362% (0.05 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 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 = 3.4, residual support = 33.4: O HN SER 82 - HB3 SER 82 2.34 +/- 0.27 100.000% * 97.2740% (0.41 3.40 33.37) = 100.000% kept HN GLY 16 - HB3 SER 82 25.11 +/- 1.03 0.000% * 1.3630% (0.98 0.02 0.02) = 0.000% HN SER 117 - HB3 SER 82 28.88 +/- 0.47 0.000% * 1.3630% (0.98 0.02 0.02) = 0.000% Distance limit 3.93 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 = 0.324, support = 3.85, residual support = 16.7: O HN TRP 49 - HA SER 48 3.60 +/- 0.03 36.524% * 54.2361% (0.40 3.86 14.65) = 52.143% kept HN VAL 83 - HB2 SER 82 3.44 +/- 0.27 49.104% * 34.2233% (0.24 4.10 20.49) = 44.235% kept HN CYS 50 - HA SER 48 4.22 +/- 0.13 14.262% * 9.6475% (0.36 0.76 0.02) = 3.622% kept HE22 GLN 30 - HA VAL 70 11.95 +/- 1.88 0.086% * 0.0794% (0.11 0.02 0.02) = 0.000% HE22 GLN 30 - HB2 SER 82 14.27 +/- 1.83 0.011% * 0.2286% (0.32 0.02 0.02) = 0.000% HN TRP 49 - HB2 SER 82 18.60 +/- 0.75 0.002% * 0.5121% (0.72 0.02 0.02) = 0.000% HN CYS 50 - HB2 SER 82 19.35 +/- 0.68 0.002% * 0.4602% (0.65 0.02 0.02) = 0.000% HN VAL 83 - HA SER 48 15.37 +/- 0.81 0.006% * 0.0917% (0.13 0.02 0.02) = 0.000% HE22 GLN 30 - HA SER 48 17.58 +/- 1.46 0.003% * 0.1255% (0.18 0.02 0.02) = 0.000% HN CYS 50 - HA VAL 70 25.27 +/- 0.25 0.000% * 0.1598% (0.23 0.02 0.02) = 0.000% HN VAL 83 - HA VAL 70 21.74 +/- 0.52 0.001% * 0.0580% (0.08 0.02 0.02) = 0.000% HN TRP 49 - HA VAL 70 26.90 +/- 0.29 0.000% * 0.1778% (0.25 0.02 0.02) = 0.000% Distance limit 4.06 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 = 4.0, residual support = 33.4: O HN SER 82 - HB2 SER 82 3.12 +/- 0.54 98.931% * 95.2716% (0.39 4.01 33.37) = 99.996% kept HN GLY 16 - HA VAL 70 7.68 +/- 1.35 1.049% * 0.3939% (0.32 0.02 0.02) = 0.004% HN SER 82 - HA SER 48 14.59 +/- 0.84 0.015% * 0.2612% (0.21 0.02 0.02) = 0.000% HN SER 117 - HA VAL 70 18.86 +/- 0.44 0.003% * 0.3939% (0.32 0.02 0.02) = 0.000% HN GLY 16 - HA SER 48 23.00 +/- 0.71 0.001% * 0.6228% (0.51 0.02 0.02) = 0.000% HN GLY 16 - HB2 SER 82 25.94 +/- 1.05 0.000% * 1.1343% (0.93 0.02 0.02) = 0.000% HN SER 117 - HA SER 48 24.58 +/- 0.37 0.001% * 0.6228% (0.51 0.02 0.02) = 0.000% HN SER 117 - HB2 SER 82 29.19 +/- 0.36 0.000% * 1.1343% (0.93 0.02 0.02) = 0.000% HN SER 82 - HA VAL 70 24.14 +/- 0.51 0.001% * 0.1652% (0.14 0.02 0.02) = 0.000% Distance limit 4.08 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 = 5.26, residual support = 41.6: HN ALA 84 - HB VAL 83 2.72 +/- 0.14 99.995% * 98.7980% (0.44 5.26 41.57) = 100.000% kept HE21 GLN 32 - HB VAL 83 15.47 +/- 1.41 0.004% * 0.6916% (0.80 0.02 0.02) = 0.000% HN LYS+ 111 - HB VAL 83 19.35 +/- 0.57 0.001% * 0.3754% (0.44 0.02 0.02) = 0.000% HN ILE 56 - HB VAL 83 20.53 +/- 0.56 0.001% * 0.1351% (0.16 0.02 0.02) = 0.000% Distance limit 3.30 A violated in 0 structures by 0.00 A, kept. Peak 2930 (6.60, 1.66, 32.03 ppm): 3 chemical-shift based assignments, quality = 0.651, support = 4.81, residual support = 86.6: O HN VAL 83 - HB VAL 83 2.20 +/- 0.09 99.999% * 99.2732% (0.65 4.81 86.56) = 100.000% kept HN CYS 50 - HB VAL 83 16.64 +/- 0.64 0.001% * 0.5687% (0.90 0.02 0.02) = 0.000% HN TRP 49 - HB VAL 83 16.50 +/- 0.65 0.001% * 0.1581% (0.25 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.933, support = 0.0199, residual support = 0.0199: HZ2 TRP 87 - HA ALA 84 7.94 +/- 0.24 67.551% * 31.7530% (0.96 0.02 0.02) = 71.072% kept HD21 ASN 28 - HA ALA 84 9.46 +/- 0.34 24.061% * 30.7120% (0.93 0.02 0.02) = 24.485% kept QE PHE 60 - HA ALA 84 11.53 +/- 0.47 7.445% * 16.7431% (0.51 0.02 0.02) = 4.130% kept HN ILE 56 - HA ALA 84 17.54 +/- 0.51 0.598% * 8.8482% (0.27 0.02 0.02) = 0.175% HN LEU 63 - HA ALA 84 19.16 +/- 0.35 0.346% * 11.9438% (0.36 0.02 0.02) = 0.137% Distance limit 3.53 A violated in 20 structures by 3.91 A, eliminated. Peak unassigned. Peak 2932 (6.69, 3.68, 55.33 ppm): 3 chemical-shift based assignments, quality = 0.806, support = 0.263, residual support = 0.263: QE PHE 45 - HA ALA 84 2.42 +/- 0.37 99.996% * 88.8527% (0.81 0.26 0.26) = 100.000% kept QD PHE 72 - HA ALA 84 14.25 +/- 0.43 0.003% * 7.8173% (0.93 0.02 0.02) = 0.000% HZ PHE 72 - HA ALA 84 18.15 +/- 0.70 0.001% * 3.3301% (0.40 0.02 0.02) = 0.000% Distance limit 4.09 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 = 1.17, residual support = 11.4: HB ILE 89 - HA ALA 84 2.82 +/- 0.20 99.990% * 98.1923% (0.91 1.17 11.41) = 100.000% kept QG1 ILE 56 - HA ALA 84 13.88 +/- 0.29 0.008% * 0.7989% (0.43 0.02 0.02) = 0.000% HB3 LYS+ 99 - HA ALA 84 17.71 +/- 0.60 0.002% * 1.0088% (0.55 0.02 0.02) = 0.000% Distance limit 3.86 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 = 0.698, support = 3.44, residual support = 37.0: QG2 VAL 83 - HA ALA 84 3.21 +/- 0.21 85.448% * 48.3304% (0.66 3.56 41.57) = 84.763% kept QD1 ILE 89 - HA ALA 84 4.37 +/- 0.16 14.395% * 51.5709% (0.89 2.82 11.41) = 15.237% kept QD2 LEU 31 - HA ALA 84 9.32 +/- 0.54 0.157% * 0.0987% (0.24 0.02 0.02) = 0.000% Distance limit 3.79 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 = 2.54, residual support = 11.4: HG13 ILE 89 - HA ALA 84 2.87 +/- 0.20 100.000% *100.0000% (0.55 2.54 11.41) = 100.000% kept Distance limit 3.86 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 = 0.748, support = 3.42, residual support = 30.3: QG2 VAL 83 - QB ALA 84 3.85 +/- 0.23 66.640% * 45.3533% (0.66 3.56 41.57) = 62.725% kept QD1 ILE 89 - QB ALA 84 4.36 +/- 0.14 32.922% * 54.5541% (0.89 3.18 11.41) = 37.274% kept T QD2 LEU 31 - QB ALA 84 8.99 +/- 0.51 0.439% * 0.0926% (0.24 0.02 0.02) = 0.001% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 2937 (-0.06, 1.35, 18.25 ppm): 1 chemical-shift based assignment, quality = 0.546, support = 3.63, residual support = 11.4: HG13 ILE 89 - QB ALA 84 3.64 +/- 0.15 100.000% *100.0000% (0.55 3.63 11.41) = 100.000% kept Distance limit 3.79 A violated in 0 structures by 0.01 A, kept. Peak 2938 (6.86, 1.35, 18.25 ppm): 3 chemical-shift based assignments, quality = 0.865, support = 0.02, residual support = 0.263: QD PHE 45 - QB ALA 84 2.78 +/- 0.26 99.998% * 73.1356% (0.87 0.02 0.26) = 100.000% kept HD2 HIS 122 - QB ALA 84 17.58 +/- 0.43 0.002% * 14.2817% (0.17 0.02 0.02) = 0.000% HE22 GLN 116 - QB ALA 84 21.28 +/- 0.63 0.001% * 12.5826% (0.15 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.00 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 = 0.8, support = 0.0199, residual support = 0.0199: HE22 GLN 30 - QB ALA 84 10.68 +/- 1.11 51.437% * 46.0056% (0.93 0.02 0.02) = 62.810% kept HN TRP 49 - QB ALA 84 10.76 +/- 0.40 47.774% * 28.9138% (0.59 0.02 0.02) = 36.664% kept HD22 ASN 69 - QB ALA 84 21.30 +/- 0.59 0.790% * 25.0806% (0.51 0.02 0.02) = 0.526% Distance limit 4.23 A violated in 20 structures by 5.21 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 = 16.1: O HN SER 85 - QB SER 85 2.14 +/- 0.05 99.988% * 98.6336% (0.99 3.15 16.07) = 100.000% kept HN THR 94 - QB SER 85 12.00 +/- 0.36 0.003% * 0.1406% (0.22 0.02 0.02) = 0.000% HN SER 85 - QB SER 48 13.21 +/- 0.60 0.002% * 0.1526% (0.24 0.02 0.02) = 0.000% HN GLN 32 - QB SER 85 16.97 +/- 0.53 0.000% * 0.5479% (0.87 0.02 0.02) = 0.000% HN THR 94 - QB SER 48 11.59 +/- 0.35 0.004% * 0.0343% (0.05 0.02 0.02) = 0.000% HN THR 94 - QB SER 117 13.87 +/- 0.32 0.001% * 0.0217% (0.03 0.02 0.02) = 0.000% HN ALA 34 - QB SER 85 18.98 +/- 0.50 0.000% * 0.1106% (0.18 0.02 0.02) = 0.000% HN GLN 32 - QB SER 48 22.66 +/- 0.59 0.000% * 0.1336% (0.21 0.02 0.02) = 0.000% HN SER 85 - QB SER 117 22.10 +/- 0.50 0.000% * 0.0966% (0.15 0.02 0.02) = 0.000% HN GLN 32 - QB SER 117 24.71 +/- 0.38 0.000% * 0.0845% (0.13 0.02 0.02) = 0.000% HN ALA 34 - QB SER 48 23.34 +/- 0.47 0.000% * 0.0270% (0.04 0.02 0.02) = 0.000% HN ALA 34 - QB SER 117 22.43 +/- 0.33 0.000% * 0.0171% (0.03 0.02 0.02) = 0.000% Distance limit 2.98 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 = 13.4: HN ASP- 86 - QB SER 85 2.91 +/- 0.06 99.921% * 97.6190% (0.87 3.33 13.43) = 100.000% kept HN GLU- 29 - QB SER 85 14.82 +/- 0.48 0.006% * 0.6621% (0.98 0.02 0.02) = 0.000% HN GLN 30 - QB SER 85 15.72 +/- 0.53 0.004% * 0.5409% (0.80 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 117 10.31 +/- 0.55 0.054% * 0.0141% (0.02 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 48 15.38 +/- 0.58 0.005% * 0.1429% (0.21 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 48 19.46 +/- 0.53 0.001% * 0.1614% (0.24 0.02 0.02) = 0.000% HN GLN 30 - QB SER 48 19.45 +/- 0.55 0.001% * 0.1319% (0.20 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 85 22.18 +/- 2.29 0.001% * 0.0914% (0.14 0.02 0.02) = 0.000% HN VAL 18 - QB SER 85 21.50 +/- 0.38 0.001% * 0.0914% (0.14 0.02 0.02) = 0.000% HN VAL 18 - QB SER 48 17.16 +/- 0.70 0.002% * 0.0223% (0.03 0.02 0.02) = 0.000% HN ASP- 86 - QB SER 117 21.74 +/- 0.51 0.001% * 0.0904% (0.13 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 85 26.67 +/- 1.41 0.000% * 0.1504% (0.22 0.02 0.02) = 0.000% HN GLN 30 - QB SER 117 24.27 +/- 0.43 0.000% * 0.0835% (0.12 0.02 0.02) = 0.000% HN GLU- 29 - QB SER 117 26.00 +/- 0.45 0.000% * 0.1022% (0.15 0.02 0.02) = 0.000% HN VAL 18 - QB SER 117 19.37 +/- 0.64 0.001% * 0.0141% (0.02 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 48 24.05 +/- 1.39 0.000% * 0.0367% (0.05 0.02 0.02) = 0.000% HE1 HIS 122 - QB SER 48 23.18 +/- 0.51 0.000% * 0.0223% (0.03 0.02 0.02) = 0.000% HN GLU- 14 - QB SER 117 27.03 +/- 0.78 0.000% * 0.0232% (0.03 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.00 A, kept. Peak 2942 (8.67, 3.96, 63.04 ppm): 6 chemical-shift based assignments, quality = 0.124, support = 3.05, residual support = 16.2: O HN SER 117 - QB SER 117 2.20 +/- 0.13 100.000% * 91.3259% (0.12 3.05 16.22) = 100.000% kept HN SER 117 - QB SER 85 23.06 +/- 0.38 0.000% * 3.8856% (0.80 0.02 0.02) = 0.000% HN GLY 16 - QB SER 85 24.26 +/- 0.81 0.000% * 2.7473% (0.57 0.02 0.02) = 0.000% HN SER 117 - QB SER 48 23.30 +/- 0.37 0.000% * 0.9475% (0.20 0.02 0.02) = 0.000% HN GLY 16 - QB SER 48 22.36 +/- 0.62 0.000% * 0.6699% (0.14 0.02 0.02) = 0.000% HN GLY 16 - QB SER 117 21.12 +/- 0.73 0.000% * 0.4239% (0.09 0.02 0.02) = 0.000% Distance limit 3.40 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 = 2.99, residual support = 16.1: O HN SER 85 - HA SER 85 2.76 +/- 0.02 99.979% * 99.1534% (0.99 2.99 16.07) = 100.000% kept HN THR 94 - HA SER 85 11.51 +/- 0.38 0.019% * 0.1490% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HA SER 85 19.33 +/- 0.50 0.001% * 0.5805% (0.87 0.02 0.02) = 0.000% HN ALA 34 - HA SER 85 21.07 +/- 0.47 0.001% * 0.1172% (0.18 0.02 0.02) = 0.000% Distance limit 3.50 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 2.82 +/- 0.49 99.965% * 98.1296% (0.95 3.56 40.95) = 100.000% kept HN GLN 30 - HB3 ASP- 86 14.40 +/- 0.62 0.010% * 0.5715% (0.98 0.02 0.02) = 0.000% HN GLU- 29 - HB3 ASP- 86 13.44 +/- 0.50 0.015% * 0.3301% (0.57 0.02 0.02) = 0.000% HN LYS+ 99 - HB3 ASP- 86 15.27 +/- 0.97 0.009% * 0.2614% (0.45 0.02 0.02) = 0.000% HE1 HIS 122 - HB3 ASP- 86 22.64 +/- 3.24 0.001% * 0.3068% (0.53 0.02 0.02) = 0.000% HN GLU- 14 - HB3 ASP- 86 27.69 +/- 1.72 0.000% * 0.4005% (0.69 0.02 0.02) = 0.000% Distance limit 3.67 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 2.41 +/- 0.14 99.989% * 97.0473% (0.49 4.87 40.95) = 100.000% kept HN LYS+ 99 - HB2 ASP- 86 14.50 +/- 0.68 0.002% * 0.7553% (0.92 0.02 0.02) = 0.000% HN GLN 30 - HB2 ASP- 86 13.51 +/- 0.48 0.003% * 0.4632% (0.57 0.02 0.02) = 0.000% HN GLU- 29 - HB2 ASP- 86 12.73 +/- 0.39 0.005% * 0.1262% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HB2 ASP- 86 21.48 +/- 3.15 0.000% * 0.7896% (0.97 0.02 0.02) = 0.000% HN GLU- 14 - HB2 ASP- 86 26.56 +/- 1.67 0.000% * 0.8182% (1.00 0.02 0.02) = 0.000% Distance limit 3.33 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 = 0.382, support = 3.59, residual support = 22.3: HD1 TRP 87 - HB2 ASP- 86 3.36 +/- 0.09 97.776% * 39.6819% (0.38 3.60 22.29) = 96.965% kept HE3 TRP 87 - HB2 ASP- 86 6.47 +/- 0.33 2.077% * 58.4278% (0.61 3.28 22.29) = 3.033% kept HN TRP 27 - HB2 ASP- 86 11.05 +/- 0.47 0.082% * 0.5667% (0.97 0.02 0.02) = 0.001% HN ALA 91 - HB2 ASP- 86 11.59 +/- 0.43 0.061% * 0.5555% (0.95 0.02 0.02) = 0.001% HN ALA 61 - HB2 ASP- 86 21.59 +/- 0.50 0.001% * 0.5267% (0.90 0.02 0.02) = 0.000% HN THR 39 - HB2 ASP- 86 19.57 +/- 0.57 0.003% * 0.2414% (0.41 0.02 0.02) = 0.000% Distance limit 3.44 A violated in 0 structures by 0.00 A, kept. Peak 2947 (3.83, 2.94, 40.49 ppm): 9 chemical-shift based assignments, quality = 0.223, support = 2.25, residual support = 10.8: T HA VAL 83 - HB2 ASP- 86 2.64 +/- 0.28 99.656% * 86.2245% (0.22 2.25 10.83) = 99.994% kept HB3 SER 82 - HB2 ASP- 86 6.90 +/- 0.61 0.337% * 1.4153% (0.41 0.02 0.02) = 0.006% HA GLN 30 - HB2 ASP- 86 15.88 +/- 0.51 0.002% * 3.3223% (0.97 0.02 0.02) = 0.000% HD3 PRO 52 - HB2 ASP- 86 20.87 +/- 0.49 0.000% * 3.1779% (0.92 0.02 0.02) = 0.000% HA GLU- 100 - HB2 ASP- 86 16.50 +/- 0.87 0.002% * 0.6813% (0.20 0.02 0.02) = 0.000% HB2 CYS 53 - HB2 ASP- 86 22.34 +/- 0.77 0.000% * 3.0874% (0.90 0.02 0.02) = 0.000% HB THR 39 - HB2 ASP- 86 19.30 +/- 0.45 0.001% * 0.5312% (0.15 0.02 0.02) = 0.000% HD2 PRO 58 - HB2 ASP- 86 24.09 +/- 0.43 0.000% * 0.9572% (0.28 0.02 0.02) = 0.000% QB SER 13 - HB2 ASP- 86 26.07 +/- 1.91 0.000% * 0.6029% (0.18 0.02 0.02) = 0.000% Distance limit 3.60 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 2.83 +/- 0.01 99.990% * 96.4712% (0.49 4.05 40.95) = 100.000% kept HN LYS+ 99 - HA ASP- 86 15.99 +/- 0.57 0.003% * 0.9027% (0.92 0.02 0.02) = 0.000% HN GLN 30 - HA ASP- 86 16.50 +/- 0.48 0.003% * 0.5536% (0.57 0.02 0.02) = 0.000% HN GLU- 29 - HA ASP- 86 15.70 +/- 0.42 0.003% * 0.1509% (0.15 0.02 0.02) = 0.000% HE1 HIS 122 - HA ASP- 86 22.93 +/- 3.09 0.000% * 0.9437% (0.97 0.02 0.02) = 0.000% HN GLU- 14 - HA ASP- 86 29.45 +/- 1.65 0.000% * 0.9779% (1.00 0.02 0.02) = 0.000% Distance limit 3.23 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 2.81 +/- 0.13 99.936% * 98.4747% (0.99 3.31 65.65) = 100.000% kept HN ALA 91 - HA TRP 87 9.90 +/- 0.56 0.054% * 0.5210% (0.87 0.02 0.02) = 0.000% HN TRP 27 - HA TRP 87 13.52 +/- 0.23 0.008% * 0.3160% (0.53 0.02 6.24) = 0.000% HN ALA 61 - HA TRP 87 19.52 +/- 0.49 0.001% * 0.5545% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HA TRP 87 22.39 +/- 0.70 0.000% * 0.1337% (0.22 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 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 2.64 +/- 0.05 99.901% * 98.3316% (0.99 3.02 65.65) = 99.999% kept HN ALA 91 - HB2 TRP 87 8.63 +/- 0.49 0.089% * 0.5699% (0.87 0.02 0.02) = 0.001% HN TRP 27 - HB2 TRP 87 12.69 +/- 0.26 0.008% * 0.3457% (0.53 0.02 6.24) = 0.000% HN ALA 61 - HB2 TRP 87 17.05 +/- 0.46 0.001% * 0.6065% (0.92 0.02 0.02) = 0.000% HN GLN 17 - HB2 TRP 87 20.37 +/- 0.65 0.000% * 0.1463% (0.22 0.02 0.02) = 0.000% Distance limit 3.30 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 = 0.974, support = 0.0197, residual support = 64.5: O HE3 TRP 87 - HB3 TRP 87 4.12 +/- 0.02 97.991% * 28.0743% (0.99 0.02 65.65) = 98.300% kept HN ALA 91 - HB3 TRP 87 8.12 +/- 0.51 1.811% * 24.5699% (0.87 0.02 0.02) = 1.590% HN TRP 27 - HB3 TRP 87 11.83 +/- 0.27 0.175% * 14.9024% (0.53 0.02 6.24) = 0.093% HN ALA 61 - HB3 TRP 87 17.57 +/- 0.45 0.016% * 26.1473% (0.92 0.02 0.02) = 0.015% HN GLN 17 - HB3 TRP 87 20.69 +/- 0.60 0.006% * 6.3061% (0.22 0.02 0.02) = 0.001% Distance limit 3.28 A violated in 20 structures by 0.84 A, eliminated. Peak unassigned. Peak 2952 (0.08, 3.41, 28.05 ppm): 3 chemical-shift based assignments, quality = 0.899, support = 2.18, residual support = 13.5: QD1 ILE 89 - HB2 TRP 87 2.59 +/- 0.23 97.269% * 50.4921% (0.90 2.19 13.36) = 97.413% kept QG2 VAL 83 - HB2 TRP 87 4.84 +/- 0.10 2.654% * 49.1344% (1.00 1.91 18.90) = 2.587% kept QD2 LEU 31 - HB2 TRP 87 8.77 +/- 0.34 0.077% * 0.3735% (0.73 0.02 2.20) = 0.001% Distance limit 3.84 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 = 0.426, support = 3.35, residual support = 13.9: T QD1 ILE 89 - HB3 TRP 87 3.38 +/- 0.25 65.402% * 81.6456% (0.45 3.55 13.36) = 90.112% kept QG2 VAL 83 - HB3 TRP 87 3.82 +/- 0.14 32.724% * 17.8891% (0.22 1.57 18.90) = 9.879% kept QG2 VAL 75 - HB3 TRP 87 6.14 +/- 0.26 1.831% * 0.2855% (0.28 0.02 0.02) = 0.009% QG2 VAL 42 - HB3 TRP 87 11.41 +/- 0.28 0.043% * 0.1798% (0.18 0.02 0.02) = 0.000% Distance limit 3.78 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 = 13.4: HG12 ILE 89 - HB3 TRP 87 2.65 +/- 0.50 99.856% * 54.8868% (0.22 0.75 13.36) = 99.987% kept QB ALA 91 - HB3 TRP 87 8.91 +/- 0.68 0.085% * 5.7027% (0.87 0.02 0.02) = 0.009% HG2 LYS+ 74 - HB3 TRP 87 12.04 +/- 0.56 0.017% * 5.8960% (0.90 0.02 0.02) = 0.002% QG2 ILE 56 - HB3 TRP 87 12.07 +/- 0.41 0.016% * 2.7027% (0.41 0.02 0.02) = 0.001% QB ALA 34 - HB3 TRP 87 12.56 +/- 0.36 0.014% * 1.6393% (0.25 0.02 0.02) = 0.000% QG2 THR 39 - HB3 TRP 87 16.27 +/- 0.35 0.003% * 5.7027% (0.87 0.02 0.02) = 0.000% HG LEU 71 - HB3 TRP 87 16.91 +/- 0.74 0.002% * 5.7027% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 99 - HB3 TRP 87 17.37 +/- 0.56 0.002% * 6.0688% (0.92 0.02 0.02) = 0.000% HG13 ILE 19 - HB3 TRP 87 18.18 +/- 0.40 0.001% * 6.5596% (1.00 0.02 0.02) = 0.000% HG3 LYS+ 111 - HB3 TRP 87 16.59 +/- 0.86 0.003% * 1.1513% (0.18 0.02 0.02) = 0.000% HG3 LYS+ 38 - HB3 TRP 87 21.89 +/- 0.68 0.001% * 3.9875% (0.61 0.02 0.02) = 0.000% Distance limit 3.92 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 = 11.6: O HN ALA 88 - HA ALA 88 2.23 +/- 0.01 99.999% * 91.1240% (0.38 1.63 11.61) = 100.000% kept HN LEU 31 - HA ALA 88 18.23 +/- 0.38 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN PHE 55 - HA ALA 88 20.44 +/- 0.59 0.000% * 2.5803% (0.87 0.02 0.02) = 0.000% HN ARG+ 54 - HA ALA 88 20.68 +/- 0.52 0.000% * 1.3336% (0.45 0.02 0.02) = 0.000% HN ASP- 62 - HA ALA 88 23.02 +/- 0.39 0.000% * 2.3819% (0.80 0.02 0.02) = 0.000% Distance limit 2.91 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 = 1.98, residual support = 11.6: O HN ALA 88 - QB ALA 88 2.93 +/- 0.05 99.988% * 92.5554% (0.38 1.98 11.61) = 100.000% kept HN LEU 31 - QB ALA 88 15.25 +/- 0.35 0.005% * 2.1642% (0.87 0.02 0.02) = 0.000% HN PHE 55 - QB ALA 88 16.79 +/- 0.50 0.003% * 2.1642% (0.87 0.02 0.02) = 0.000% HN ASP- 62 - QB ALA 88 18.51 +/- 0.43 0.002% * 1.9978% (0.80 0.02 0.02) = 0.000% HN ARG+ 54 - QB ALA 88 17.27 +/- 0.44 0.002% * 1.1185% (0.45 0.02 0.02) = 0.000% Distance limit 3.54 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 = 215.5: QD1 ILE 89 - HA ILE 89 3.01 +/- 0.33 99.544% * 99.6619% (0.92 5.98 215.49) = 99.999% kept QG2 VAL 83 - HA ILE 89 7.65 +/- 0.17 0.434% * 0.2481% (0.69 0.02 0.02) = 0.001% QD2 LEU 31 - HA ILE 89 12.59 +/- 0.36 0.022% * 0.0901% (0.25 0.02 0.02) = 0.000% Distance limit 3.18 A violated in 0 structures by 0.06 A, kept. Peak 2958 (8.62, 3.87, 59.74 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 6.29, residual support = 39.4: O HN GLN 90 - HA ILE 89 2.66 +/- 0.31 99.371% * 99.4824% (0.99 6.29 39.38) = 99.999% kept HN GLY 109 - HA ILE 89 6.46 +/- 0.42 0.601% * 0.0887% (0.28 0.02 0.02) = 0.001% HN SER 82 - HA ILE 89 10.96 +/- 0.31 0.023% * 0.1430% (0.45 0.02 0.02) = 0.000% HN ILE 103 - HA ILE 89 14.77 +/- 0.38 0.004% * 0.2860% (0.90 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.03 A, kept. Peak 2959 (7.92, 3.87, 59.74 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.99, residual support = 215.5: O HN ILE 89 - HA ILE 89 2.89 +/- 0.02 99.992% * 98.8738% (0.76 5.99 215.49) = 100.000% kept HN CYS 21 - HA ILE 89 14.75 +/- 0.33 0.006% * 0.3875% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HA ILE 89 17.77 +/- 0.40 0.002% * 0.4087% (0.95 0.02 0.02) = 0.000% HN SER 37 - HA ILE 89 24.18 +/- 0.43 0.000% * 0.2446% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 89 21.32 +/- 0.36 0.001% * 0.0855% (0.20 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.946, support = 2.49, residual support = 7.83: HN ALA 91 - HA ILE 89 3.49 +/- 0.40 97.827% * 97.3084% (0.95 2.49 7.83) = 99.991% kept HE3 TRP 87 - HA ILE 89 7.58 +/- 0.16 1.104% * 0.5016% (0.61 0.02 13.36) = 0.006% HD1 TRP 87 - HA ILE 89 7.60 +/- 0.18 1.046% * 0.3104% (0.38 0.02 13.36) = 0.003% HN TRP 27 - HA ILE 89 15.86 +/- 0.40 0.013% * 0.7981% (0.97 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 89 16.90 +/- 0.43 0.009% * 0.7416% (0.90 0.02 0.02) = 0.000% HN THR 39 - HA ILE 89 22.68 +/- 0.35 0.002% * 0.3400% (0.41 0.02 0.02) = 0.000% Distance limit 3.94 A violated in 0 structures by 0.00 A, kept. Peak 2961 (0.10, 1.74, 34.76 ppm): 6 chemical-shift based assignments, quality = 0.739, support = 5.31, residual support = 215.5: O T QD1 ILE 89 - HB ILE 89 2.98 +/- 0.13 85.580% * 99.4557% (0.74 5.31 215.49) = 99.982% kept T QD1 ILE 89 - HB VAL 43 4.33 +/- 0.26 9.502% * 0.0817% (0.16 0.02 0.02) = 0.009% QG2 VAL 83 - HB ILE 89 5.43 +/- 0.21 2.441% * 0.2785% (0.55 0.02 0.02) = 0.008% QG2 VAL 83 - HB VAL 43 6.01 +/- 0.40 1.469% * 0.0608% (0.12 0.02 0.02) = 0.001% T QD2 LEU 31 - HB VAL 43 6.31 +/- 0.22 0.965% * 0.0221% (0.04 0.02 0.02) = 0.000% QD2 LEU 31 - HB ILE 89 10.68 +/- 0.48 0.042% * 0.1011% (0.20 0.02 0.02) = 0.000% Distance limit 3.08 A violated in 0 structures by 0.02 A, kept. Peak 2962 (-0.07, 1.74, 34.76 ppm): 2 chemical-shift based assignments, quality = 0.785, support = 4.97, residual support = 215.5: O T HG13 ILE 89 - HB ILE 89 2.24 +/- 0.02 99.642% * 99.9123% (0.78 4.97 215.49) = 100.000% kept T HG13 ILE 89 - HB VAL 43 5.84 +/- 0.40 0.358% * 0.0877% (0.17 0.02 0.02) = 0.000% Distance limit 3.27 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 = 5.56, residual support = 215.5: O HN ILE 89 - HB ILE 89 2.74 +/- 0.07 99.781% * 98.4512% (0.61 5.56 215.49) = 100.000% kept HN ILE 89 - HB VAL 43 8.50 +/- 0.29 0.117% * 0.0773% (0.13 0.02 0.02) = 0.000% HN CYS 21 - HB VAL 43 9.22 +/- 0.32 0.071% * 0.0907% (0.16 0.02 0.02) = 0.000% HN CYS 21 - HB ILE 89 12.09 +/- 0.34 0.014% * 0.4155% (0.72 0.02 0.02) = 0.000% HN ILE 119 - HB ILE 89 18.42 +/- 0.21 0.001% * 0.4383% (0.76 0.02 0.02) = 0.000% HN ILE 119 - HB VAL 43 14.55 +/- 0.29 0.005% * 0.0957% (0.17 0.02 0.02) = 0.000% HN SER 37 - HB VAL 43 15.84 +/- 0.33 0.003% * 0.0573% (0.10 0.02 0.02) = 0.000% HN LYS+ 33 - HB VAL 43 13.39 +/- 0.24 0.007% * 0.0200% (0.03 0.02 0.02) = 0.000% HN SER 37 - HB ILE 89 22.27 +/- 0.49 0.000% * 0.2623% (0.45 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 89 18.98 +/- 0.47 0.001% * 0.0917% (0.16 0.02 0.02) = 0.000% Distance limit 3.32 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 7.74 +/- 0.24 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.55 A violated in 20 structures by 4.19 A, eliminated. Peak unassigned. Peak 2965 (7.75, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.932, support = 0.0197, residual support = 13.2: HD1 TRP 87 - QG2 ILE 89 6.14 +/- 0.25 97.206% * 23.9067% (0.95 0.02 13.36) = 98.494% kept HN TRP 27 - QG2 ILE 89 11.92 +/- 0.43 1.895% * 8.6206% (0.34 0.02 0.02) = 0.693% HN LYS+ 102 - QG2 ILE 89 14.45 +/- 0.53 0.599% * 20.2366% (0.80 0.02 0.02) = 0.514% HN THR 39 - QG2 ILE 89 17.63 +/- 0.33 0.178% * 23.3294% (0.92 0.02 0.02) = 0.176% HN GLU- 36 - QG2 ILE 89 18.80 +/- 0.38 0.122% * 23.9067% (0.95 0.02 0.02) = 0.124% Distance limit 3.61 A violated in 20 structures by 2.54 A, eliminated. Peak unassigned. Peak 2966 (8.63, 0.63, 17.89 ppm): 5 chemical-shift based assignments, quality = 0.607, support = 7.15, residual support = 39.4: HN GLN 90 - QG2 ILE 89 1.84 +/- 0.18 99.989% * 99.1774% (0.61 7.15 39.38) = 100.000% kept HN SER 82 - QG2 ILE 89 9.06 +/- 0.23 0.008% * 0.4225% (0.92 0.02 0.02) = 0.000% HN ILE 103 - QG2 ILE 89 12.37 +/- 0.35 0.001% * 0.1882% (0.41 0.02 0.02) = 0.000% HN SER 117 - QG2 ILE 89 14.25 +/- 0.29 0.001% * 0.0706% (0.15 0.02 0.02) = 0.000% HN GLY 16 - QG2 ILE 89 17.72 +/- 0.72 0.000% * 0.1413% (0.31 0.02 0.02) = 0.000% Distance limit 3.63 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 = 12.3: T HB2 PHE 45 - QG2 ILE 89 2.25 +/- 0.27 99.964% * 95.9593% (0.97 0.75 12.34) = 99.999% kept QE LYS+ 111 - QG2 ILE 89 10.42 +/- 0.98 0.017% * 2.6456% (1.00 0.02 0.02) = 0.000% HB2 CYS 21 - QG2 ILE 89 9.81 +/- 0.44 0.018% * 1.3950% (0.53 0.02 0.02) = 0.000% Distance limit 4.00 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 = 5.15, residual support = 39.4: QG GLN 90 - QG2 ILE 89 3.78 +/- 0.10 94.341% * 89.1749% (0.15 5.15 39.38) = 99.925% kept HG2 MET 92 - QG2 ILE 89 7.30 +/- 0.40 1.994% * 1.6295% (0.73 0.02 0.02) = 0.039% HB2 ASP- 44 - QG2 ILE 89 7.47 +/- 0.32 1.647% * 0.6239% (0.28 0.02 0.02) = 0.012% QG GLU- 114 - QG2 ILE 89 9.13 +/- 0.57 0.545% * 1.4517% (0.65 0.02 0.02) = 0.009% HB2 GLU- 79 - QG2 ILE 89 9.08 +/- 0.83 0.616% * 1.2705% (0.57 0.02 0.02) = 0.009% HG2 PRO 52 - QG2 ILE 89 8.56 +/- 0.27 0.723% * 0.4996% (0.22 0.02 0.02) = 0.004% HB3 PHE 72 - QG2 ILE 89 11.87 +/- 0.88 0.109% * 0.4441% (0.20 0.02 0.02) = 0.001% QG GLU- 15 - QG2 ILE 89 17.04 +/- 1.03 0.012% * 0.8422% (0.38 0.02 0.02) = 0.000% QG GLU- 14 - QG2 ILE 89 17.77 +/- 1.23 0.010% * 0.5596% (0.25 0.02 0.02) = 0.000% HG3 GLU- 36 - QG2 ILE 89 21.43 +/- 0.37 0.003% * 1.6295% (0.73 0.02 0.02) = 0.000% QB MET 11 - QG2 ILE 89 24.82 +/- 1.30 0.001% * 1.8744% (0.84 0.02 0.02) = 0.000% Distance limit 3.64 A violated in 3 structures by 0.15 A, kept. Peak 2969 (2.44, 0.63, 17.89 ppm): 8 chemical-shift based assignments, quality = 0.487, support = 0.75, residual support = 12.3: T HB3 PHE 45 - QG2 ILE 89 2.53 +/- 0.32 99.510% * 82.4453% (0.49 0.75 12.34) = 99.990% kept HG3 MET 96 - QG2 ILE 89 7.22 +/- 0.33 0.253% * 1.5407% (0.34 0.02 6.00) = 0.005% HB3 ASP- 86 - QG2 ILE 89 9.01 +/- 0.14 0.062% * 4.5168% (1.00 0.02 0.02) = 0.003% HB VAL 107 - QG2 ILE 89 7.79 +/- 0.38 0.158% * 0.6969% (0.15 0.02 0.02) = 0.001% QE LYS+ 112 - QG2 ILE 89 11.92 +/- 0.59 0.012% * 2.1985% (0.49 0.02 0.02) = 0.000% HB3 ASP- 62 - QG2 ILE 89 15.16 +/- 0.28 0.003% * 3.4518% (0.76 0.02 0.02) = 0.000% HG2 GLU- 29 - QG2 ILE 89 17.16 +/- 0.40 0.001% * 4.3590% (0.97 0.02 0.02) = 0.000% HG2 GLU- 36 - QG2 ILE 89 20.57 +/- 0.80 0.000% * 0.7910% (0.18 0.02 0.02) = 0.000% Distance limit 3.87 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 = 0.467, support = 2.08, residual support = 11.0: QB ALA 84 - QG2 ILE 89 3.33 +/- 0.15 88.043% * 40.1342% (0.49 1.86 11.41) = 89.219% kept QB ALA 88 - QG2 ILE 89 4.99 +/- 0.18 8.039% * 52.8247% (0.31 3.87 7.16) = 10.722% kept HB3 PRO 93 - QG2 ILE 89 6.34 +/- 0.18 1.915% * 0.3969% (0.45 0.02 0.02) = 0.019% HB3 ASP- 44 - QG2 ILE 89 7.31 +/- 0.43 0.858% * 0.7680% (0.87 0.02 0.02) = 0.017% HB3 LEU 80 - QG2 ILE 89 7.90 +/- 1.02 0.715% * 0.8775% (0.99 0.02 0.02) = 0.016% HG2 LYS+ 111 - QG2 ILE 89 9.91 +/- 0.93 0.168% * 0.8544% (0.97 0.02 0.02) = 0.004% HG LEU 98 - QG2 ILE 89 9.28 +/- 0.34 0.196% * 0.5370% (0.61 0.02 0.02) = 0.003% HB2 LEU 63 - QG2 ILE 89 12.23 +/- 0.34 0.037% * 0.8375% (0.95 0.02 0.02) = 0.001% HB2 LEU 31 - QG2 ILE 89 13.64 +/- 0.31 0.019% * 0.8775% (0.99 0.02 0.02) = 0.000% HG2 LYS+ 99 - QG2 ILE 89 16.33 +/- 0.42 0.007% * 0.6766% (0.76 0.02 0.02) = 0.000% QB ALA 124 - QG2 ILE 89 19.05 +/- 0.52 0.003% * 0.6429% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 38 - QG2 ILE 89 20.26 +/- 0.61 0.002% * 0.5727% (0.65 0.02 0.02) = 0.000% Distance limit 3.42 A violated in 0 structures by 0.01 A, kept. Peak 2971 (-0.07, 0.63, 17.89 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 5.79, residual support = 215.5: O T HG13 ILE 89 - QG2 ILE 89 2.90 +/- 0.16 100.000% *100.0000% (0.98 5.79 215.49) = 100.000% kept Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 2972 (0.10, 0.63, 17.89 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 6.41, residual support = 215.5: T QD1 ILE 89 - QG2 ILE 89 1.72 +/- 0.03 99.932% * 99.6846% (0.92 6.41 215.49) = 100.000% kept T QG2 VAL 83 - QG2 ILE 89 5.88 +/- 0.21 0.064% * 0.2314% (0.69 0.02 0.02) = 0.000% QD2 LEU 31 - QG2 ILE 89 9.48 +/- 0.33 0.004% * 0.0840% (0.25 0.02 0.02) = 0.000% Distance limit 2.95 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 = 5.53, residual support = 215.5: O T QD1 ILE 89 - HG12 ILE 89 2.15 +/- 0.01 99.722% * 99.3417% (0.92 5.53 215.49) = 99.999% kept QG2 VAL 83 - HG12 ILE 89 5.92 +/- 0.38 0.246% * 0.2675% (0.69 0.02 0.02) = 0.001% QD2 LEU 31 - HG3 LYS+ 99 9.22 +/- 1.17 0.022% * 0.0394% (0.10 0.02 0.02) = 0.000% QD2 LEU 31 - HG12 ILE 89 10.51 +/- 0.36 0.007% * 0.0971% (0.25 0.02 0.02) = 0.000% T QD1 ILE 89 - HG3 LYS+ 99 14.10 +/- 0.48 0.001% * 0.1458% (0.37 0.02 0.02) = 0.000% QG2 VAL 83 - HG3 LYS+ 99 14.29 +/- 0.70 0.001% * 0.1085% (0.28 0.02 0.02) = 0.000% Distance limit 3.35 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 = 215.5: O T HG13 ILE 89 - HG12 ILE 89 1.75 +/- 0.00 100.000% * 99.8422% (0.98 5.13 215.49) = 100.000% kept T HG13 ILE 89 - HG3 LYS+ 99 17.61 +/- 0.56 0.000% * 0.1578% (0.40 0.02 0.02) = 0.000% Distance limit 2.87 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 = 215.5: O T QD1 ILE 89 - HG13 ILE 89 2.15 +/- 0.01 99.100% * 99.2755% (0.90 5.27 215.49) = 99.996% kept QG2 VAL 83 - HG13 ILE 89 4.75 +/- 0.23 0.885% * 0.4197% (1.00 0.02 0.02) = 0.004% QD2 LEU 31 - HG13 ILE 89 9.38 +/- 0.38 0.015% * 0.3048% (0.73 0.02 0.02) = 0.000% Distance limit 3.22 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 = 5.79, residual support = 215.5: O T QG2 ILE 89 - HG13 ILE 89 2.90 +/- 0.16 99.586% * 99.9080% (0.84 5.79 215.49) = 100.000% kept QG1 VAL 83 - HG13 ILE 89 7.27 +/- 0.21 0.414% * 0.0920% (0.22 0.02 0.02) = 0.000% Distance limit 3.54 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 = 215.5: O T HB ILE 89 - HG13 ILE 89 2.24 +/- 0.02 99.622% * 98.8347% (0.49 4.97 215.49) = 99.998% kept T HB VAL 43 - HG13 ILE 89 5.84 +/- 0.40 0.358% * 0.3973% (0.49 0.02 0.02) = 0.001% QD LYS+ 81 - HG13 ILE 89 9.83 +/- 1.01 0.018% * 0.3356% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 99 - HG13 ILE 89 15.94 +/- 0.45 0.001% * 0.3064% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG13 ILE 89 16.01 +/- 0.53 0.001% * 0.1260% (0.15 0.02 0.02) = 0.000% Distance limit 3.57 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 = 5.51, residual support = 215.5: HN ILE 89 - HG13 ILE 89 2.72 +/- 0.29 99.979% * 98.7774% (0.76 5.51 215.49) = 100.000% kept HN CYS 21 - HG13 ILE 89 12.12 +/- 0.39 0.017% * 0.4206% (0.90 0.02 0.02) = 0.000% HN ILE 119 - HG13 ILE 89 17.54 +/- 0.26 0.002% * 0.4436% (0.95 0.02 0.02) = 0.000% HN SER 37 - HG13 ILE 89 20.50 +/- 0.45 0.001% * 0.2655% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - HG13 ILE 89 17.49 +/- 0.38 0.002% * 0.0928% (0.20 0.02 0.02) = 0.000% Distance limit 3.84 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 = 5.73, residual support = 215.5: HN ILE 89 - HG12 ILE 89 1.91 +/- 0.10 99.982% * 98.2177% (0.76 5.73 215.49) = 100.000% kept HN SER 37 - HG3 LYS+ 99 8.65 +/- 0.78 0.014% * 0.1030% (0.23 0.02 0.02) = 0.000% HN CYS 21 - HG12 ILE 89 13.76 +/- 0.32 0.001% * 0.4022% (0.90 0.02 0.02) = 0.000% HN LYS+ 33 - HG3 LYS+ 99 11.67 +/- 0.97 0.002% * 0.0360% (0.08 0.02 0.02) = 0.000% HN ILE 119 - HG12 ILE 89 17.45 +/- 0.31 0.000% * 0.4242% (0.95 0.02 0.02) = 0.000% HN ILE 119 - HG3 LYS+ 99 16.64 +/- 0.60 0.000% * 0.1721% (0.38 0.02 0.02) = 0.000% HN CYS 21 - HG3 LYS+ 99 18.70 +/- 1.10 0.000% * 0.1631% (0.36 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 89 21.62 +/- 0.45 0.000% * 0.2539% (0.57 0.02 0.02) = 0.000% HN ILE 89 - HG3 LYS+ 99 19.67 +/- 0.57 0.000% * 0.1390% (0.31 0.02 0.02) = 0.000% HN LYS+ 33 - HG12 ILE 89 18.85 +/- 0.38 0.000% * 0.0888% (0.20 0.02 0.02) = 0.000% Distance limit 3.45 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 = 215.5: O T HG13 ILE 89 - QD1 ILE 89 2.15 +/- 0.01 100.000% *100.0000% (0.98 5.27 215.49) = 100.000% kept Distance limit 2.59 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 = 6.41, residual support = 215.5: T QG2 ILE 89 - QD1 ILE 89 1.72 +/- 0.03 99.986% * 99.9169% (0.84 6.41 215.49) = 100.000% kept T QG1 VAL 83 - QD1 ILE 89 7.54 +/- 0.19 0.014% * 0.0831% (0.22 0.02 0.02) = 0.000% Distance limit 3.00 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 = 5.53, residual support = 215.5: O T HG12 ILE 89 - QD1 ILE 89 2.15 +/- 0.01 99.961% * 98.8035% (1.00 5.53 215.49) = 100.000% kept HG2 LYS+ 74 - QD1 ILE 89 8.72 +/- 0.51 0.024% * 0.1744% (0.49 0.02 0.02) = 0.000% HG3 LYS+ 111 - QD1 ILE 89 10.60 +/- 0.79 0.008% * 0.3513% (0.98 0.02 0.02) = 0.000% HG LEU 71 - QD1 ILE 89 13.87 +/- 0.66 0.001% * 0.1885% (0.53 0.02 0.02) = 0.000% HB3 LEU 71 - QD1 ILE 89 13.36 +/- 0.67 0.002% * 0.1222% (0.34 0.02 0.02) = 0.000% T HG3 LYS+ 99 - QD1 ILE 89 14.10 +/- 0.48 0.001% * 0.1607% (0.45 0.02 0.02) = 0.000% HG13 ILE 19 - QD1 ILE 89 14.66 +/- 0.31 0.001% * 0.0996% (0.28 0.02 0.02) = 0.000% HD2 LYS+ 112 - QD1 ILE 89 14.88 +/- 0.70 0.001% * 0.0996% (0.28 0.02 0.02) = 0.000% Distance limit 2.81 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 = 0.487, support = 5.31, residual support = 215.4: O T HB ILE 89 - QD1 ILE 89 2.98 +/- 0.13 89.860% * 98.9083% (0.49 5.31 215.49) = 99.958% kept T HB VAL 43 - QD1 ILE 89 4.33 +/- 0.26 9.993% * 0.3723% (0.49 0.02 0.02) = 0.042% QD LYS+ 81 - QD1 ILE 89 9.38 +/- 0.96 0.115% * 0.3144% (0.41 0.02 0.02) = 0.000% HB2 LYS+ 99 - QD1 ILE 89 12.58 +/- 0.40 0.016% * 0.2870% (0.38 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD1 ILE 89 12.67 +/- 0.43 0.016% * 0.1180% (0.15 0.02 0.02) = 0.000% Distance limit 3.37 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 = 6.0: T HB3 MET 96 - QD1 ILE 89 2.90 +/- 0.19 99.955% * 93.0193% (0.53 1.50 6.00) = 99.999% kept HB VAL 18 - QD1 ILE 89 12.59 +/- 0.98 0.020% * 1.4298% (0.61 0.02 0.02) = 0.000% HB2 LEU 40 - QD1 ILE 89 13.42 +/- 0.26 0.011% * 2.1141% (0.90 0.02 0.02) = 0.000% HB3 ARG+ 54 - QD1 ILE 89 15.04 +/- 0.49 0.006% * 2.0448% (0.87 0.02 0.02) = 0.000% HB2 LEU 67 - QD1 ILE 89 14.36 +/- 0.77 0.008% * 0.8041% (0.34 0.02 0.02) = 0.000% HB3 GLU- 14 - QD1 ILE 89 19.87 +/- 1.31 0.001% * 0.5878% (0.25 0.02 0.02) = 0.000% Distance limit 3.57 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 = 3.55, residual support = 13.4: T HB3 TRP 87 - QD1 ILE 89 3.38 +/- 0.25 88.408% * 99.0871% (0.76 3.55 13.36) = 99.987% kept HG3 MET 96 - QD1 ILE 89 4.87 +/- 0.35 11.578% * 0.0989% (0.14 0.02 6.00) = 0.013% HG3 GLN 116 - QD1 ILE 89 15.37 +/- 0.47 0.011% * 0.6106% (0.84 0.02 0.02) = 0.000% HG2 GLU- 36 - QD1 ILE 89 18.90 +/- 0.73 0.003% * 0.2033% (0.28 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.483, support = 0.02, residual support = 0.02: HA PHE 60 - QD1 ILE 89 10.39 +/- 0.18 50.855% * 62.4025% (0.57 0.02 0.02) = 63.201% kept HB THR 118 - QD1 ILE 89 10.45 +/- 0.18 49.145% * 37.5975% (0.34 0.02 0.02) = 36.799% kept Distance limit 2.94 A violated in 20 structures by 6.33 A, eliminated. Peak unassigned. Peak 2987 (6.84, 0.09, 9.19 ppm): 4 chemical-shift based assignments, quality = 0.448, support = 1.97, residual support = 12.3: QD PHE 45 - QD1 ILE 89 2.55 +/- 0.18 99.991% * 95.0122% (0.45 1.97 12.34) = 100.000% kept HD2 HIS 122 - QD1 ILE 89 12.82 +/- 0.39 0.007% * 2.1378% (0.99 0.02 0.02) = 0.000% HE22 GLN 116 - QD1 ILE 89 16.82 +/- 0.60 0.001% * 2.1142% (0.98 0.02 0.02) = 0.000% HE22 GLN 17 - QD1 ILE 89 18.61 +/- 1.05 0.001% * 0.7357% (0.34 0.02 0.02) = 0.000% Distance limit 3.85 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 = 0.652, support = 2.04, residual support = 13.4: HN TRP 87 - QD1 ILE 89 5.11 +/- 0.25 20.637% * 80.9850% (0.97 2.30 13.36) = 54.491% kept HE3 TRP 87 - QD1 ILE 89 4.05 +/- 0.12 79.330% * 17.5944% (0.28 1.73 13.36) = 45.508% kept HN GLN 17 - QD1 ILE 89 16.11 +/- 0.36 0.021% * 0.7300% (1.00 0.02 0.02) = 0.000% HD21 ASN 69 - QD1 ILE 89 17.59 +/- 0.79 0.012% * 0.6906% (0.95 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 0 structures by 0.03 A, kept. Peak 2989 (7.92, 0.09, 9.19 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 5.88, residual support = 215.5: HN ILE 89 - QD1 ILE 89 3.57 +/- 0.10 99.759% * 98.8537% (0.76 5.88 215.49) = 99.999% kept HN CYS 21 - QD1 ILE 89 10.47 +/- 0.30 0.165% * 0.3944% (0.90 0.02 0.02) = 0.001% HN ILE 119 - QD1 ILE 89 12.73 +/- 0.17 0.049% * 0.4160% (0.95 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 89 17.20 +/- 0.37 0.008% * 0.2490% (0.57 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 89 15.10 +/- 0.34 0.018% * 0.0870% (0.20 0.02 0.02) = 0.000% Distance limit 3.80 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 2.69 +/- 0.41 99.870% * 99.2284% (0.69 5.68 89.66) = 100.000% kept HN GLY 109 - QG GLN 90 8.50 +/- 1.39 0.126% * 0.3495% (0.69 0.02 0.02) = 0.000% HN ILE 103 - QG GLN 90 15.92 +/- 0.58 0.003% * 0.4221% (0.83 0.02 0.02) = 0.000% Distance limit 3.89 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 3.75 +/- 0.15 99.022% * 99.4169% (0.83 5.58 89.66) = 99.999% kept HN SER 82 - HB3 GLN 90 9.09 +/- 1.13 0.612% * 0.1610% (0.37 0.02 0.02) = 0.001% HN GLY 109 - HB3 GLN 90 9.94 +/- 0.85 0.360% * 0.0999% (0.23 0.02 0.02) = 0.000% HN ILE 103 - HB3 GLN 90 18.98 +/- 0.65 0.006% * 0.3222% (0.75 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 1 structures by 0.12 A, kept. Peak 2992 (8.04, 2.15, 31.73 ppm): 8 chemical-shift based assignments, quality = 0.161, support = 3.95, residual support = 55.1: O HN GLU- 79 - HB3 GLU- 79 3.16 +/- 0.25 95.761% * 92.0620% (0.16 3.95 55.14) = 99.922% kept HN SER 85 - HB2 GLN 90 6.03 +/- 0.94 3.480% * 1.7706% (0.61 0.02 0.02) = 0.070% HN GLU- 79 - HB2 GLN 90 8.51 +/- 1.43 0.424% * 0.6442% (0.22 0.02 0.02) = 0.003% HN THR 94 - HB2 GLN 90 9.66 +/- 0.51 0.140% * 1.5914% (0.55 0.02 0.02) = 0.003% HN SER 85 - HB3 GLU- 79 9.34 +/- 0.63 0.163% * 1.2813% (0.44 0.02 0.02) = 0.002% HN THR 94 - HB3 GLU- 79 12.51 +/- 1.01 0.027% * 1.1517% (0.40 0.02 0.02) = 0.000% HN GLN 32 - HB3 GLU- 79 16.67 +/- 0.66 0.005% * 0.6293% (0.22 0.02 0.02) = 0.000% HN GLN 32 - HB2 GLN 90 22.17 +/- 0.98 0.001% * 0.8695% (0.30 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 0 structures by 0.00 A, kept. Peak 2993 (4.27, 2.15, 31.73 ppm): 18 chemical-shift based assignments, quality = 0.567, support = 4.26, residual support = 55.1: O T HA GLU- 79 - HB3 GLU- 79 2.87 +/- 0.13 80.562% * 92.7574% (0.57 4.27 55.14) = 99.873% kept HB THR 77 - HB2 GLN 90 4.47 +/- 1.39 15.486% * 0.4905% (0.64 0.02 0.02) = 0.102% HA SER 85 - HB2 GLN 90 5.38 +/- 0.82 3.654% * 0.4905% (0.64 0.02 0.02) = 0.024% HB THR 77 - HB3 GLU- 79 8.39 +/- 0.58 0.159% * 0.3550% (0.46 0.02 0.02) = 0.001% T HA GLU- 79 - HB2 GLN 90 9.63 +/- 1.57 0.080% * 0.6004% (0.78 0.02 0.02) = 0.001% HA SER 85 - HB3 GLU- 79 11.69 +/- 0.65 0.020% * 0.3550% (0.46 0.02 0.02) = 0.000% HA ASP- 44 - HB2 GLN 90 12.61 +/- 0.68 0.011% * 0.4448% (0.58 0.02 0.02) = 0.000% HA ASP- 44 - HB3 GLU- 79 12.40 +/- 0.72 0.014% * 0.3219% (0.42 0.02 0.02) = 0.000% HA1 GLY 51 - HB2 GLN 90 14.71 +/- 0.86 0.005% * 0.5313% (0.69 0.02 0.02) = 0.000% HA1 GLY 51 - HB3 GLU- 79 17.38 +/- 0.80 0.002% * 0.3845% (0.50 0.02 0.02) = 0.000% HA ALA 57 - HB2 GLN 90 16.92 +/- 0.79 0.002% * 0.3468% (0.45 0.02 0.02) = 0.000% HA ALA 57 - HB3 GLU- 79 16.26 +/- 0.67 0.003% * 0.2510% (0.33 0.02 0.02) = 0.000% HA ILE 103 - HB2 GLN 90 18.57 +/- 0.55 0.001% * 0.5494% (0.72 0.02 0.02) = 0.000% HA ILE 103 - HB3 GLU- 79 19.97 +/- 0.75 0.001% * 0.3976% (0.52 0.02 0.02) = 0.000% HA THR 39 - HB3 GLU- 79 23.54 +/- 0.61 0.000% * 0.4193% (0.55 0.02 0.02) = 0.000% HA THR 39 - HB2 GLN 90 26.78 +/- 0.54 0.000% * 0.5794% (0.76 0.02 0.02) = 0.000% HA MET 11 - HB3 GLU- 79 28.37 +/- 2.64 0.000% * 0.3045% (0.40 0.02 0.02) = 0.000% HA MET 11 - HB2 GLN 90 36.79 +/- 2.11 0.000% * 0.4208% (0.55 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.817, support = 0.02, residual support = 0.02: QG2 THR 77 - QG GLN 90 4.51 +/- 0.78 69.356% * 37.2292% (0.88 0.02 0.02) = 76.401% kept QB ALA 88 - QG GLN 90 5.43 +/- 0.64 30.483% * 26.0896% (0.62 0.02 0.02) = 23.532% kept QG2 THR 23 - QG GLN 90 12.48 +/- 1.82 0.152% * 14.2548% (0.34 0.02 0.02) = 0.064% HG2 LYS+ 99 - QG GLN 90 21.05 +/- 0.87 0.006% * 9.4707% (0.22 0.02 0.02) = 0.002% HG2 LYS+ 38 - QG GLN 90 24.79 +/- 1.19 0.002% * 12.9557% (0.31 0.02 0.02) = 0.001% Distance limit 3.49 A violated in 17 structures by 0.61 A, eliminated. Peak unassigned. Peak 2995 (1.53, 2.27, 34.07 ppm): 10 chemical-shift based assignments, quality = 0.29, support = 0.0194, residual support = 0.0194: QG LYS+ 81 - QG GLN 90 5.24 +/- 2.00 93.540% * 3.4351% (0.18 0.02 0.02) = 80.463% kept HB3 LYS+ 111 - QG GLN 90 13.43 +/- 1.46 2.959% * 17.3580% (0.90 0.02 0.02) = 12.860% kept HD3 LYS+ 74 - QG GLN 90 12.61 +/- 1.58 0.827% * 17.3194% (0.89 0.02 0.02) = 3.586% kept HG2 LYS+ 106 - QG GLN 90 12.97 +/- 1.22 2.128% * 2.6782% (0.14 0.02 0.02) = 1.427% HG LEU 104 - QG GLN 90 18.34 +/- 0.67 0.163% * 17.0143% (0.88 0.02 0.02) = 0.695% HB3 LYS+ 121 - QG GLN 90 19.91 +/- 0.94 0.150% * 17.0143% (0.88 0.02 0.02) = 0.639% HG2 LYS+ 33 - QG GLN 90 20.98 +/- 1.44 0.048% * 8.4490% (0.44 0.02 0.02) = 0.101% QD LYS+ 66 - QG GLN 90 22.57 +/- 0.72 0.039% * 9.8273% (0.51 0.02 0.02) = 0.097% HD2 LYS+ 121 - QG GLN 90 20.48 +/- 1.29 0.100% * 3.8645% (0.20 0.02 0.02) = 0.096% HG2 LYS+ 65 - QG GLN 90 21.76 +/- 1.38 0.047% * 3.0399% (0.16 0.02 0.02) = 0.036% Distance limit 3.75 A violated in 13 structures by 1.65 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 = 61.8: O HG3 MET 92 - HB2 MET 92 2.59 +/- 0.17 99.505% * 94.9153% (0.73 2.96 61.82) = 99.996% kept T QG GLN 90 - HB2 MET 92 7.44 +/- 1.42 0.475% * 0.7079% (0.80 0.02 0.02) = 0.004% HB2 ASP- 44 - HB2 MET 92 12.66 +/- 0.48 0.008% * 0.5362% (0.61 0.02 0.02) = 0.000% HG12 ILE 119 - HB2 MET 92 16.03 +/- 0.76 0.002% * 0.8821% (1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB2 MET 92 13.03 +/- 0.62 0.007% * 0.1548% (0.18 0.02 0.02) = 0.000% T HB2 ASP- 105 - HB2 MET 92 16.21 +/- 0.63 0.002% * 0.3016% (0.34 0.02 0.02) = 0.000% HB3 PHE 72 - HB2 MET 92 18.49 +/- 1.05 0.001% * 0.6419% (0.73 0.02 0.02) = 0.000% HB2 GLU- 29 - HB2 MET 92 24.96 +/- 0.89 0.000% * 0.7384% (0.84 0.02 0.02) = 0.000% T QG GLU- 14 - HB2 MET 92 25.31 +/- 1.52 0.000% * 0.5719% (0.65 0.02 0.02) = 0.000% T QG GLU- 15 - HB2 MET 92 24.68 +/- 0.93 0.000% * 0.4303% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HB2 MET 92 27.53 +/- 0.59 0.000% * 0.1196% (0.14 0.02 0.02) = 0.000% Distance limit 3.45 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 = 61.8: O HN MET 92 - HB2 MET 92 3.18 +/- 0.33 99.743% * 98.5249% (0.92 3.65 61.82) = 99.999% kept HN THR 46 - HB2 MET 92 9.56 +/- 0.55 0.166% * 0.5829% (1.00 0.02 0.02) = 0.001% HN LYS+ 112 - HB2 MET 92 11.00 +/- 0.81 0.085% * 0.1624% (0.28 0.02 0.02) = 0.000% HN LYS+ 74 - HB2 MET 92 16.67 +/- 0.55 0.006% * 0.4678% (0.80 0.02 0.02) = 0.000% HN MET 11 - HB2 MET 92 38.75 +/- 2.23 0.000% * 0.2619% (0.45 0.02 0.02) = 0.000% Distance limit 3.65 A violated in 0 structures by 0.01 A, kept. Peak 2998 (4.89, 1.89, 34.43 ppm): 3 chemical-shift based assignments, quality = 0.607, support = 3.87, residual support = 61.8: O T HA MET 92 - HB2 MET 92 2.98 +/- 0.06 99.998% * 98.9770% (0.61 3.87 61.82) = 100.000% kept HA VAL 41 - HB2 MET 92 20.27 +/- 0.40 0.001% * 0.3471% (0.41 0.02 0.02) = 0.000% HA HIS 122 - HB2 MET 92 22.92 +/- 0.45 0.000% * 0.6760% (0.80 0.02 0.02) = 0.000% Distance limit 3.93 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 = 3.27, residual support = 61.8: O HG3 MET 92 - HB3 MET 92 2.95 +/- 0.21 99.618% * 95.3739% (0.73 3.27 61.82) = 99.998% kept QG GLN 90 - HB3 MET 92 8.33 +/- 1.13 0.323% * 0.6440% (0.80 0.02 0.02) = 0.002% HB2 ASP- 44 - HB3 MET 92 11.64 +/- 0.48 0.028% * 0.4878% (0.61 0.02 0.02) = 0.000% HG12 ILE 119 - HB3 MET 92 14.64 +/- 0.68 0.008% * 0.8025% (1.00 0.02 0.02) = 0.000% HB3 ASP- 76 - HB3 MET 92 12.94 +/- 0.74 0.015% * 0.1409% (0.18 0.02 0.02) = 0.000% HB3 PHE 72 - HB3 MET 92 17.41 +/- 1.04 0.003% * 0.5840% (0.73 0.02 0.02) = 0.000% HB2 ASP- 105 - HB3 MET 92 15.44 +/- 0.66 0.005% * 0.2744% (0.34 0.02 0.02) = 0.000% HB2 GLU- 29 - HB3 MET 92 24.69 +/- 0.94 0.000% * 0.6718% (0.84 0.02 0.02) = 0.000% QG GLU- 14 - HB3 MET 92 24.46 +/- 1.54 0.000% * 0.5203% (0.65 0.02 0.02) = 0.000% QG GLU- 15 - HB3 MET 92 23.79 +/- 0.95 0.000% * 0.3915% (0.49 0.02 0.02) = 0.000% HG2 GLU- 100 - HB3 MET 92 26.99 +/- 0.55 0.000% * 0.1089% (0.14 0.02 0.02) = 0.000% Distance limit 3.68 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 = 4.2, residual support = 61.8: O T HA MET 92 - HB3 MET 92 2.77 +/- 0.15 99.999% * 99.0567% (0.61 4.20 61.82) = 100.000% kept HA HIS 122 - HB3 MET 92 21.76 +/- 0.44 0.000% * 0.6233% (0.80 0.02 0.02) = 0.000% HA VAL 41 - HB3 MET 92 19.54 +/- 0.31 0.001% * 0.3200% (0.41 0.02 0.02) = 0.000% Distance limit 3.75 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 = 61.8: O T HA MET 92 - HG2 MET 92 2.57 +/- 0.29 99.999% * 98.4188% (0.61 2.49 61.82) = 100.000% kept HA HIS 122 - HG2 MET 92 23.48 +/- 0.86 0.000% * 1.0448% (0.80 0.02 0.02) = 0.000% HA VAL 41 - HG2 MET 92 21.35 +/- 0.60 0.000% * 0.5364% (0.41 0.02 0.02) = 0.000% Distance limit 4.05 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 = 0.335, support = 0.0198, residual support = 2.62: HB2 SER 37 - QG2 THR 39 4.29 +/- 0.63 91.976% * 10.7941% (0.30 0.02 3.07) = 85.342% kept HA1 GLY 16 - QG2 THR 39 7.38 +/- 1.32 7.372% * 21.7367% (0.60 0.02 0.02) = 13.775% kept HA LYS+ 66 - QG2 THR 39 10.48 +/- 0.23 0.579% * 16.6488% (0.46 0.02 0.02) = 0.829% HA1 GLY 16 - QG2 THR 23 18.02 +/- 1.09 0.022% * 12.1974% (0.33 0.02 0.02) = 0.024% HB2 SER 37 - QG2 THR 23 17.68 +/- 1.28 0.031% * 6.0571% (0.17 0.02 0.02) = 0.016% HA1 GLY 16 - QB ALA 91 23.08 +/- 0.66 0.005% * 10.2645% (0.28 0.02 0.02) = 0.005% HA LYS+ 66 - QG2 THR 23 22.61 +/- 0.99 0.006% * 9.3424% (0.26 0.02 0.02) = 0.005% HA LYS+ 66 - QB ALA 91 23.03 +/- 0.57 0.005% * 7.8619% (0.22 0.02 0.02) = 0.004% HB2 SER 37 - QB ALA 91 25.29 +/- 0.68 0.003% * 5.0972% (0.14 0.02 0.02) = 0.001% Distance limit 3.43 A violated in 18 structures by 0.82 A, eliminated. Peak unassigned. Peak 3003 (8.45, 1.69, 34.43 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 3.98, residual support = 61.8: O HN MET 92 - HB3 MET 92 3.98 +/- 0.14 99.003% * 99.2678% (0.92 3.98 61.82) = 99.996% kept HN THR 46 - HB3 MET 92 9.08 +/- 0.67 0.769% * 0.4131% (0.76 0.02 0.02) = 0.003% HN ASP- 113 - HB3 MET 92 11.43 +/- 0.89 0.204% * 0.1348% (0.25 0.02 0.02) = 0.000% HN LYS+ 74 - HB3 MET 92 15.95 +/- 0.60 0.024% * 0.1844% (0.34 0.02 0.02) = 0.000% Distance limit 4.04 A violated in 0 structures by 0.01 A, kept. Peak 3004 (4.43, 1.69, 34.43 ppm): 10 chemical-shift based assignments, quality = 0.728, support = 0.0197, residual support = 0.0197: HA THR 46 - HB3 MET 92 7.13 +/- 0.77 67.072% * 16.4223% (0.80 0.02 0.02) = 88.237% kept HA GLN 90 - HB3 MET 92 8.53 +/- 0.38 25.449% * 3.5917% (0.18 0.02 0.02) = 7.322% kept HA PHE 55 - HB3 MET 92 11.00 +/- 0.75 5.692% * 6.3300% (0.31 0.02 0.02) = 2.886% kept HA VAL 42 - HB3 MET 92 15.53 +/- 0.29 0.678% * 18.3930% (0.90 0.02 0.02) = 0.999% HA PRO 58 - HB3 MET 92 14.83 +/- 0.45 0.864% * 5.1139% (0.25 0.02 0.02) = 0.354% HA GLN 17 - HB3 MET 92 21.25 +/- 0.83 0.099% * 17.7900% (0.87 0.02 0.02) = 0.141% HA LEU 40 - HB3 MET 92 21.95 +/- 0.35 0.085% * 3.1644% (0.15 0.02 0.02) = 0.022% HA SER 37 - HB3 MET 92 30.26 +/- 0.42 0.012% * 17.7900% (0.87 0.02 0.02) = 0.018% HA GLU- 15 - HB3 MET 92 25.03 +/- 0.70 0.037% * 5.7022% (0.28 0.02 0.02) = 0.017% HA SER 13 - HB3 MET 92 30.91 +/- 1.17 0.011% * 5.7022% (0.28 0.02 0.02) = 0.005% Distance limit 4.22 A violated in 19 structures by 2.46 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 = 61.8: O T HA MET 92 - HG3 MET 92 2.67 +/- 0.45 99.993% * 99.5972% (0.99 3.97 61.82) = 100.000% kept HA LYS+ 74 - HG3 MET 92 14.84 +/- 0.76 0.007% * 0.2465% (0.49 0.02 0.02) = 0.000% HA HIS 122 - HG3 MET 92 24.39 +/- 0.44 0.000% * 0.1563% (0.31 0.02 0.02) = 0.000% Distance limit 4.23 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 = 61.8: HN MET 92 - HG3 MET 92 3.31 +/- 0.42 99.611% * 99.2221% (0.92 3.74 61.82) = 99.998% kept HN THR 46 - HG3 MET 92 10.18 +/- 0.84 0.349% * 0.4388% (0.76 0.02 0.02) = 0.002% HN ASP- 113 - HG3 MET 92 13.07 +/- 0.87 0.033% * 0.1432% (0.25 0.02 0.02) = 0.000% HN LYS+ 74 - HG3 MET 92 17.60 +/- 0.84 0.007% * 0.1959% (0.34 0.02 0.02) = 0.000% Distance limit 4.35 A violated in 0 structures by 0.00 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 6.91 +/- 0.34 95.667% * 67.4545% (0.41 0.02 0.02) = 99.363% kept HN LYS+ 65 - HB2 PRO 93 14.77 +/- 0.33 1.039% * 25.3164% (0.15 0.02 0.02) = 0.405% QD PHE 45 - HG3 GLN 30 12.80 +/- 0.60 2.603% * 5.2564% (0.03 0.02 0.02) = 0.211% HN LYS+ 65 - HG3 GLN 30 15.86 +/- 0.76 0.691% * 1.9728% (0.01 0.02 0.02) = 0.021% Distance limit 4.32 A violated in 20 structures by 2.60 A, eliminated. Peak unassigned. Peak 3008 (8.03, 2.06, 34.10 ppm): 6 chemical-shift based assignments, quality = 0.998, support = 4.29, residual support = 15.3: O HN THR 94 - HB2 PRO 93 4.00 +/- 0.06 99.708% * 99.4451% (1.00 4.29 15.34) = 99.999% kept HN GLU- 79 - HB2 PRO 93 11.51 +/- 0.75 0.191% * 0.3377% (0.73 0.02 0.02) = 0.001% HN SER 85 - HB2 PRO 93 14.52 +/- 0.44 0.044% * 0.1435% (0.31 0.02 0.02) = 0.000% HN GLU- 79 - HG3 GLN 30 15.96 +/- 0.74 0.026% * 0.0263% (0.06 0.02 0.02) = 0.000% HN THR 94 - HG3 GLN 30 17.39 +/- 0.59 0.015% * 0.0362% (0.08 0.02 0.02) = 0.000% HN SER 85 - HG3 GLN 30 17.48 +/- 1.00 0.015% * 0.0112% (0.02 0.02 0.02) = 0.000% Distance limit 4.33 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 = 0.407, support = 0.0198, residual support = 0.0198: QD PHE 45 - HG2 PRO 93 8.66 +/- 0.24 97.422% * 72.7108% (0.41 0.02 0.02) = 99.017% kept HN LYS+ 65 - HG2 PRO 93 15.93 +/- 0.58 2.578% * 27.2892% (0.15 0.02 0.02) = 0.983% Distance limit 4.16 A violated in 20 structures by 4.50 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 = 127.3: O HB2 PRO 93 - HG3 PRO 93 2.31 +/- 0.00 99.945% * 97.5184% (0.84 5.30 127.28) = 100.000% kept HB2 ARG+ 54 - HG3 PRO 93 8.45 +/- 0.37 0.043% * 0.4394% (1.00 0.02 0.02) = 0.000% HB VAL 108 - HG3 PRO 93 10.89 +/- 0.60 0.010% * 0.4394% (1.00 0.02 0.02) = 0.000% HB ILE 119 - HG3 PRO 93 15.14 +/- 0.54 0.001% * 0.3950% (0.90 0.02 0.02) = 0.000% HB2 GLN 30 - HG3 PRO 93 20.94 +/- 0.66 0.000% * 0.3950% (0.90 0.02 0.02) = 0.000% T HG3 GLN 30 - HG3 PRO 93 21.32 +/- 0.72 0.000% * 0.2671% (0.61 0.02 0.02) = 0.000% HB3 GLU- 100 - HG3 PRO 93 27.33 +/- 0.63 0.000% * 0.3679% (0.84 0.02 0.02) = 0.000% HB3 PRO 68 - HG3 PRO 93 23.95 +/- 0.98 0.000% * 0.1098% (0.25 0.02 0.02) = 0.000% HG2 MET 11 - HG3 PRO 93 34.16 +/- 2.51 0.000% * 0.0680% (0.15 0.02 0.02) = 0.000% Distance limit 3.65 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 = 127.3: O T HG2 PRO 93 - HG3 PRO 93 1.75 +/- 0.00 99.386% * 97.1713% (0.99 3.97 127.28) = 99.999% kept HB3 PRO 52 - HG3 PRO 93 4.25 +/- 0.47 0.613% * 0.1854% (0.38 0.02 4.69) = 0.001% T QB LYS+ 65 - HG3 PRO 93 15.51 +/- 0.33 0.000% * 0.3776% (0.76 0.02 0.02) = 0.000% QB LYS+ 66 - HG3 PRO 93 16.62 +/- 0.62 0.000% * 0.4674% (0.95 0.02 0.02) = 0.000% T HB VAL 41 - HG3 PRO 93 19.16 +/- 0.60 0.000% * 0.3957% (0.80 0.02 0.02) = 0.000% HG12 ILE 103 - HG3 PRO 93 18.89 +/- 0.46 0.000% * 0.3196% (0.65 0.02 0.02) = 0.000% HB2 LEU 71 - HG3 PRO 93 20.32 +/- 0.51 0.000% * 0.3588% (0.73 0.02 0.02) = 0.000% T QB LYS+ 102 - HG3 PRO 93 21.78 +/- 0.37 0.000% * 0.4286% (0.87 0.02 0.02) = 0.000% T HG LEU 123 - HG3 PRO 93 20.29 +/- 0.74 0.000% * 0.1854% (0.38 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 PRO 93 19.44 +/- 0.87 0.000% * 0.1100% (0.22 0.02 0.02) = 0.000% Distance limit 2.85 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 = 127.3: O T HG3 PRO 93 - HG2 PRO 93 1.75 +/- 0.00 99.490% * 96.5274% (0.95 3.97 127.28) = 99.997% kept HB3 MET 92 - HG2 PRO 93 4.29 +/- 0.29 0.503% * 0.4748% (0.92 0.02 1.75) = 0.002% T HD2 LYS+ 111 - HG2 PRO 93 9.29 +/- 0.83 0.006% * 0.5041% (0.98 0.02 0.02) = 0.000% QD LYS+ 106 - HG2 PRO 93 13.55 +/- 0.73 0.000% * 0.3119% (0.61 0.02 0.02) = 0.000% HB2 LEU 73 - HG2 PRO 93 15.20 +/- 0.46 0.000% * 0.4118% (0.80 0.02 0.02) = 0.000% HB2 LEU 123 - HG2 PRO 93 20.19 +/- 0.70 0.000% * 0.4963% (0.97 0.02 0.02) = 0.000% HB VAL 83 - HG2 PRO 93 17.05 +/- 0.49 0.000% * 0.1430% (0.28 0.02 0.02) = 0.000% T QD LYS+ 65 - HG2 PRO 93 16.55 +/- 0.87 0.000% * 0.1145% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 121 - HG2 PRO 93 16.66 +/- 0.48 0.000% * 0.1018% (0.20 0.02 0.02) = 0.000% T QD LYS+ 102 - HG2 PRO 93 21.73 +/- 1.19 0.000% * 0.4118% (0.80 0.02 0.02) = 0.000% QD LYS+ 99 - HG2 PRO 93 20.35 +/- 0.39 0.000% * 0.2912% (0.57 0.02 0.02) = 0.000% T QD LYS+ 38 - HG2 PRO 93 26.75 +/- 0.34 0.000% * 0.2114% (0.41 0.02 0.02) = 0.000% Distance limit 2.87 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 = 127.3: O HD3 PRO 93 - HG3 PRO 93 2.30 +/- 0.00 97.778% * 97.7036% (0.97 3.97 127.28) = 99.989% kept HB3 CYS 53 - HG3 PRO 93 4.93 +/- 0.62 1.392% * 0.4262% (0.84 0.02 0.02) = 0.006% QB PHE 55 - HG3 PRO 93 5.28 +/- 0.51 0.794% * 0.5091% (1.00 0.02 0.02) = 0.004% HB2 PHE 59 - HG3 PRO 93 9.34 +/- 0.38 0.023% * 0.4710% (0.92 0.02 0.02) = 0.000% HD2 ARG+ 54 - HG3 PRO 93 10.36 +/- 0.75 0.014% * 0.3899% (0.76 0.02 0.02) = 0.000% HD3 PRO 68 - HG3 PRO 93 21.77 +/- 0.66 0.000% * 0.5001% (0.98 0.02 0.02) = 0.000% Distance limit 3.58 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 = 127.3: O HD2 PRO 93 - HG3 PRO 93 2.87 +/- 0.00 99.952% * 97.2575% (0.25 3.97 127.28) = 99.999% kept HA THR 77 - HG3 PRO 93 10.37 +/- 0.46 0.047% * 1.8147% (0.92 0.02 0.02) = 0.001% HB2 TRP 27 - HG3 PRO 93 19.12 +/- 0.60 0.001% * 0.4902% (0.25 0.02 0.02) = 0.000% HA LEU 31 - HG3 PRO 93 22.16 +/- 0.59 0.000% * 0.4377% (0.22 0.02 0.02) = 0.000% Distance limit 3.77 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 16.08 +/- 0.47 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.20 A violated in 20 structures by 11.88 A, eliminated. Peak unassigned. Peak 3018 (8.75, 3.58, 50.24 ppm): 4 chemical-shift based assignments, quality = 0.712, support = 2.96, residual support = 6.68: HN ALA 110 - HD2 PRO 93 2.85 +/- 0.31 99.745% * 99.2027% (0.71 2.96 6.68) = 99.999% kept HN PHE 45 - HD2 PRO 93 8.11 +/- 0.21 0.231% * 0.5718% (0.61 0.02 0.02) = 0.001% HN ASP- 44 - HD2 PRO 93 11.83 +/- 0.29 0.023% * 0.1056% (0.11 0.02 0.02) = 0.000% HN GLU- 25 - HD2 PRO 93 22.76 +/- 0.57 0.000% * 0.1199% (0.13 0.02 0.02) = 0.000% Distance limit 4.26 A violated in 0 structures by 0.00 A, kept. Peak 3019 (4.60, 3.58, 50.24 ppm): 6 chemical-shift based assignments, quality = 0.382, support = 0.986, residual support = 0.986: HA1 GLY 109 - HD2 PRO 93 3.63 +/- 0.62 97.114% * 88.9849% (0.38 0.99 0.99) = 99.943% kept HA CYS 50 - HD2 PRO 93 7.10 +/- 0.43 2.715% * 1.6682% (0.35 0.02 0.02) = 0.052% HA TRP 49 - HD2 PRO 93 11.50 +/- 0.36 0.144% * 2.3542% (0.50 0.02 0.02) = 0.004% HA CYS 21 - HD2 PRO 93 18.84 +/- 0.49 0.007% * 2.9729% (0.63 0.02 0.02) = 0.000% HA ALA 20 - HD2 PRO 93 16.34 +/- 0.51 0.018% * 0.6002% (0.13 0.02 0.02) = 0.000% HA LYS+ 102 - HD2 PRO 93 22.53 +/- 0.21 0.002% * 3.4196% (0.72 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 1 structures by 0.03 A, kept. Peak 3020 (1.43, 3.58, 50.24 ppm): 13 chemical-shift based assignments, quality = 0.687, support = 2.31, residual support = 6.68: QB ALA 110 - HD2 PRO 93 2.59 +/- 0.60 99.892% * 93.8303% (0.69 2.31 6.68) = 100.000% kept QB ALA 61 - HD2 PRO 93 11.94 +/- 0.36 0.018% * 0.8566% (0.72 0.02 0.02) = 0.000% HB3 LEU 115 - HD2 PRO 93 9.48 +/- 0.58 0.065% * 0.1504% (0.13 0.02 0.02) = 0.000% HG LEU 80 - HD2 PRO 93 16.26 +/- 1.05 0.004% * 0.8285% (0.70 0.02 0.02) = 0.000% HB2 LEU 80 - HD2 PRO 93 15.66 +/- 1.37 0.006% * 0.4179% (0.35 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD2 PRO 93 14.22 +/- 0.48 0.007% * 0.2650% (0.22 0.02 0.02) = 0.000% QG LYS+ 66 - HD2 PRO 93 17.82 +/- 0.84 0.002% * 0.6875% (0.58 0.02 0.02) = 0.000% HG LEU 73 - HD2 PRO 93 17.74 +/- 0.45 0.002% * 0.5207% (0.44 0.02 0.02) = 0.000% HB3 LEU 67 - HD2 PRO 93 20.86 +/- 0.60 0.001% * 0.8121% (0.69 0.02 0.02) = 0.000% HG12 ILE 19 - HD2 PRO 93 21.23 +/- 0.65 0.001% * 0.7700% (0.65 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD2 PRO 93 19.15 +/- 1.28 0.002% * 0.2929% (0.25 0.02 0.02) = 0.000% HG LEU 40 - HD2 PRO 93 19.73 +/- 0.87 0.001% * 0.1504% (0.13 0.02 0.02) = 0.000% HG2 LYS+ 102 - HD2 PRO 93 24.75 +/- 1.25 0.000% * 0.4179% (0.35 0.02 0.02) = 0.000% Distance limit 3.80 A violated in 0 structures by 0.00 A, kept. Peak 3021 (1.42, 3.34, 50.24 ppm): 24 chemical-shift based assignments, quality = 0.706, support = 1.02, residual support = 7.81: QB ALA 110 - HD3 PRO 93 3.57 +/- 0.32 71.220% * 58.8016% (0.78 0.75 6.68) = 89.718% kept HB3 LEU 67 - HD3 PRO 68 4.58 +/- 0.23 17.943% * 26.6770% (0.08 3.41 17.73) = 10.255% kept QG LYS+ 66 - HD3 PRO 68 5.44 +/- 0.88 10.451% * 0.0993% (0.05 0.02 0.02) = 0.022% QB ALA 61 - HD3 PRO 93 11.74 +/- 0.31 0.059% * 1.1694% (0.58 0.02 0.02) = 0.001% HB3 LYS+ 74 - HD3 PRO 93 13.42 +/- 0.49 0.027% * 1.4475% (0.72 0.02 0.02) = 0.001% QB ALA 61 - HD3 PRO 68 10.16 +/- 0.58 0.146% * 0.2081% (0.10 0.02 0.02) = 0.001% HB2 LEU 80 - HD3 PRO 93 15.00 +/- 1.36 0.016% * 1.7100% (0.85 0.02 0.02) = 0.001% HG LEU 80 - HD3 PRO 93 15.62 +/- 0.96 0.011% * 1.5099% (0.75 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 68 13.62 +/- 1.01 0.025% * 0.2970% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 68 14.64 +/- 1.48 0.018% * 0.2687% (0.13 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 93 17.75 +/- 0.16 0.005% * 0.9511% (0.47 0.02 0.02) = 0.000% HD3 LYS+ 121 - HD3 PRO 93 20.45 +/- 1.22 0.002% * 1.5099% (0.75 0.02 0.02) = 0.000% HG12 ILE 19 - HD3 PRO 93 20.79 +/- 0.61 0.002% * 1.6687% (0.83 0.02 0.02) = 0.000% QG LYS+ 66 - HD3 PRO 93 18.20 +/- 0.74 0.004% * 0.5579% (0.28 0.02 0.02) = 0.000% QB LEU 98 - HD3 PRO 68 15.16 +/- 0.79 0.014% * 0.1693% (0.08 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 93 17.62 +/- 0.43 0.005% * 0.3166% (0.16 0.02 0.02) = 0.000% HB3 LYS+ 74 - HD3 PRO 68 17.12 +/- 0.77 0.006% * 0.2576% (0.13 0.02 0.02) = 0.000% HB3 LEU 67 - HD3 PRO 93 21.24 +/- 0.54 0.002% * 0.8799% (0.44 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 68 15.60 +/- 2.07 0.015% * 0.0894% (0.04 0.02 0.02) = 0.000% QB ALA 110 - HD3 PRO 68 18.28 +/- 0.59 0.004% * 0.2791% (0.14 0.02 0.02) = 0.000% HG LEU 73 - HD3 PRO 68 14.05 +/- 0.49 0.021% * 0.0563% (0.03 0.02 0.02) = 0.000% HG LEU 80 - HD3 PRO 68 23.84 +/- 1.33 0.001% * 0.2687% (0.13 0.02 0.02) = 0.000% QB ALA 12 - HD3 PRO 93 26.69 +/- 1.57 0.000% * 0.5026% (0.25 0.02 0.02) = 0.000% HB2 LEU 80 - HD3 PRO 68 24.71 +/- 1.54 0.001% * 0.3043% (0.15 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.00 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 2.04 +/- 0.13 100.000% *100.0000% (0.28 2.00 5.50) = 100.000% kept Distance limit 3.33 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 2.41 +/- 0.29 99.935% * 98.9959% (0.77 2.00 5.50) = 100.000% kept QG2 VAL 83 - HB THR 94 8.63 +/- 0.28 0.057% * 0.7366% (0.57 0.02 0.02) = 0.000% QD2 LEU 31 - HB THR 94 11.96 +/- 0.38 0.008% * 0.2674% (0.21 0.02 0.02) = 0.000% Distance limit 3.67 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 = 27.2: T HB2 PHE 45 - HB THR 94 3.02 +/- 0.23 99.923% * 98.9433% (0.81 2.96 27.17) = 100.000% kept QE LYS+ 111 - HB THR 94 10.75 +/- 0.96 0.059% * 0.6919% (0.83 0.02 0.02) = 0.000% HB2 CYS 21 - HB THR 94 12.85 +/- 0.44 0.018% * 0.3648% (0.44 0.02 0.02) = 0.000% Distance limit 3.51 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 13.10 +/- 0.26 100.000% *100.0000% (0.15 0.02 0.02) = 100.000% kept Distance limit 2.99 A violated in 20 structures by 10.11 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 = 25.2: O HN THR 94 - HB THR 94 2.58 +/- 0.12 99.958% * 99.3309% (0.83 3.08 25.25) = 100.000% kept HN GLU- 79 - HB THR 94 11.55 +/- 0.52 0.014% * 0.4695% (0.61 0.02 0.02) = 0.000% HN SER 85 - HB THR 94 10.14 +/- 0.26 0.029% * 0.1996% (0.26 0.02 0.02) = 0.000% Distance limit 3.64 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 = 27.2: HN PHE 45 - HB THR 94 4.02 +/- 0.20 95.504% * 99.4994% (0.81 3.30 27.17) = 99.976% kept HN ALA 110 - HB THR 94 7.08 +/- 0.81 4.496% * 0.5006% (0.67 0.02 0.02) = 0.024% Distance limit 4.23 A violated in 0 structures by 0.00 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 4.53 +/- 0.20 100.000% *100.0000% (0.41 0.02 0.02) = 100.000% kept Distance limit 3.49 A violated in 20 structures by 1.04 A, eliminated. Peak unassigned. Peak 3030 (9.88, 1.19, 21.81 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 3.97, residual support = 13.8: HN PHE 95 - QG2 THR 94 2.40 +/- 0.25 100.000% *100.0000% (0.97 3.97 13.84) = 100.000% kept Distance limit 3.18 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 = 0.607, support = 0.0199, residual support = 0.0199: HA TRP 87 - HA PHE 95 10.75 +/- 0.38 27.773% * 25.3593% (0.76 0.02 0.02) = 45.581% kept HA PHE 59 - HA PHE 95 9.54 +/- 0.26 56.183% * 8.2742% (0.25 0.02 0.02) = 30.085% kept HA LEU 104 - HA PHE 95 12.43 +/- 0.14 11.469% * 27.7167% (0.84 0.02 0.02) = 20.573% kept HA ASP- 86 - HA PHE 95 14.88 +/- 0.32 3.898% * 12.4539% (0.38 0.02 0.02) = 3.142% kept HA GLU- 14 - HA PHE 95 20.80 +/- 0.84 0.540% * 14.8769% (0.45 0.02 0.02) = 0.520% HA ALA 12 - HA PHE 95 26.27 +/- 1.28 0.136% * 11.3190% (0.34 0.02 0.02) = 0.100% Distance limit 3.53 A violated in 20 structures by 5.14 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 2.42 +/- 0.26 99.985% * 99.8140% (0.87 3.44 73.46) = 100.000% kept HN ALA 47 - HA PHE 95 10.95 +/- 0.18 0.015% * 0.1860% (0.28 0.02 0.02) = 0.000% Distance limit 3.67 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 2.19 +/- 0.00 99.995% * 99.8765% (0.80 4.00 11.99) = 100.000% kept HN PHE 72 - HA PHE 95 11.40 +/- 0.22 0.005% * 0.1235% (0.20 0.02 0.02) = 0.000% Distance limit 2.85 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 = 4.32, residual support = 73.5: O HN PHE 95 - HA PHE 95 2.93 +/- 0.00 100.000% *100.0000% (0.53 4.32 73.46) = 100.000% kept Distance limit 3.78 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 2.30 +/- 0.04 99.997% * 99.7868% (0.87 3.00 73.46) = 100.000% kept HN ALA 47 - HB2 PHE 95 12.79 +/- 0.23 0.003% * 0.2132% (0.28 0.02 0.02) = 0.000% Distance limit 3.40 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 2.63 +/- 0.09 99.992% * 99.8068% (0.87 3.31 73.46) = 100.000% kept HN ALA 47 - HB3 PHE 95 12.74 +/- 0.26 0.008% * 0.1932% (0.28 0.02 0.02) = 0.000% Distance limit 3.27 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 = 4.19, residual support = 73.5: O HN PHE 95 - HB3 PHE 95 3.59 +/- 0.03 100.000% *100.0000% (0.53 4.19 73.46) = 100.000% kept Distance limit 3.82 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 = 3.86, residual support = 73.5: O HN PHE 95 - HB2 PHE 95 2.41 +/- 0.06 100.000% *100.0000% (0.53 3.86 73.46) = 100.000% kept Distance limit 3.56 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 = 0.817, support = 0.0198, residual support = 35.2: QG2 VAL 107 - HB3 PHE 95 4.21 +/- 0.29 93.640% * 21.5607% (0.84 0.02 36.50) = 96.538% kept HG13 ILE 119 - HB3 PHE 95 6.92 +/- 0.35 5.235% * 10.6120% (0.41 0.02 0.02) = 2.656% kept HG2 LYS+ 121 - HB3 PHE 95 11.20 +/- 0.47 0.289% * 25.3018% (0.98 0.02 0.02) = 0.350% HG13 ILE 103 - HB3 PHE 95 9.70 +/- 0.46 0.693% * 9.6879% (0.38 0.02 0.02) = 0.321% QB ALA 20 - HB3 PHE 95 13.17 +/- 0.32 0.108% * 23.1498% (0.90 0.02 0.02) = 0.119% HB3 LEU 31 - HB3 PHE 95 15.98 +/- 0.55 0.035% * 9.6879% (0.38 0.02 0.02) = 0.016% Distance limit 3.94 A violated in 9 structures by 0.28 A, eliminated. Peak unassigned. Peak 3040 (0.60, 2.54, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.585, support = 0.85, residual support = 2.21: QD1 LEU 63 - HB3 PHE 95 3.87 +/- 0.21 92.666% * 43.6328% (0.57 0.86 1.96) = 94.138% kept QD2 LEU 115 - HB3 PHE 95 6.48 +/- 0.56 4.969% * 50.3587% (0.90 0.63 6.29) = 5.827% kept QD1 LEU 104 - HB3 PHE 95 9.87 +/- 0.39 0.366% * 1.7831% (1.00 0.02 0.02) = 0.015% QG2 ILE 89 - HB3 PHE 95 7.65 +/- 0.20 1.629% * 0.2751% (0.15 0.02 0.02) = 0.010% QD1 LEU 73 - HB3 PHE 95 10.30 +/- 0.38 0.277% * 1.0095% (0.57 0.02 0.02) = 0.007% QD2 LEU 80 - HB3 PHE 95 13.76 +/- 0.42 0.048% * 1.6460% (0.92 0.02 0.02) = 0.002% QG1 VAL 83 - HB3 PHE 95 13.94 +/- 0.38 0.045% * 1.2948% (0.73 0.02 0.02) = 0.001% Distance limit 3.70 A violated in 5 structures by 0.16 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 3.54 +/- 0.17 99.120% * 93.8162% (0.65 0.75 1.49) = 99.981% kept QB ALA 64 - HB3 PHE 95 8.24 +/- 0.46 0.661% * 2.0347% (0.53 0.02 0.02) = 0.014% QB ALA 47 - HB3 PHE 95 11.91 +/- 0.25 0.072% * 2.9555% (0.76 0.02 0.02) = 0.002% HG2 LYS+ 112 - HB3 PHE 95 10.76 +/- 0.86 0.147% * 1.1936% (0.31 0.02 0.02) = 0.002% Distance limit 3.72 A violated in 0 structures by 0.01 A, kept. Peak 3042 (1.13, 3.20, 40.96 ppm): 7 chemical-shift based assignments, quality = 0.341, support = 3.08, residual support = 36.5: QG2 VAL 107 - HB2 PHE 95 2.83 +/- 0.35 99.449% * 93.3807% (0.34 3.08 36.50) = 99.991% kept HG13 ILE 119 - HB2 PHE 95 7.21 +/- 0.41 0.463% * 1.5918% (0.90 0.02 0.02) = 0.008% HG2 LYS+ 121 - HB2 PHE 95 11.00 +/- 0.51 0.035% * 1.0049% (0.57 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB2 PHE 95 11.05 +/- 1.37 0.039% * 0.4935% (0.28 0.02 0.02) = 0.000% QB ALA 20 - HB2 PHE 95 14.24 +/- 0.31 0.007% * 1.6384% (0.92 0.02 0.02) = 0.000% HB3 LEU 31 - HB2 PHE 95 17.08 +/- 0.56 0.003% * 1.5396% (0.87 0.02 0.02) = 0.000% QG1 VAL 24 - HB2 PHE 95 16.48 +/- 1.31 0.003% * 0.3512% (0.20 0.02 0.02) = 0.000% Distance limit 3.86 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 = 4.0, residual support = 36.5: T HB VAL 107 - HB2 PHE 95 2.02 +/- 0.61 99.865% * 98.4401% (0.80 4.00 36.50) = 100.000% kept QE LYS+ 112 - HB2 PHE 95 9.22 +/- 0.86 0.082% * 0.2307% (0.38 0.02 0.02) = 0.000% HB3 PHE 45 - HB2 PHE 95 9.61 +/- 0.22 0.050% * 0.2307% (0.38 0.02 1.89) = 0.000% QG GLU- 79 - HB2 PHE 95 17.34 +/- 1.06 0.002% * 0.4222% (0.69 0.02 0.02) = 0.000% QG GLN 32 - HB2 PHE 95 19.80 +/- 0.72 0.001% * 0.5815% (0.95 0.02 0.02) = 0.000% HB2 GLU- 100 - HB2 PHE 95 18.38 +/- 0.57 0.001% * 0.0948% (0.15 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 2 structures by 0.07 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 1.88 +/- 0.10 99.970% * 97.3666% (0.92 0.75 5.50) = 99.999% kept QG2 VAL 83 - QG2 THR 94 7.56 +/- 0.31 0.025% * 1.9321% (0.69 0.02 0.02) = 0.000% QD2 LEU 31 - QG2 THR 94 9.84 +/- 0.25 0.005% * 0.7014% (0.25 0.02 0.02) = 0.000% Distance limit 3.12 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 = 1.15, residual support = 2.3: T HA LYS+ 106 - HA MET 96 2.45 +/- 0.18 100.000% *100.0000% (0.97 1.15 2.30) = 100.000% kept Distance limit 3.34 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 = 45.5: O HN PHE 97 - HA MET 96 2.25 +/- 0.03 99.989% * 99.5705% (0.88 6.07 45.50) = 100.000% kept HN LEU 115 - HA MET 96 10.62 +/- 0.42 0.009% * 0.3278% (0.88 0.02 0.02) = 0.000% HN ASP- 113 - HA MET 96 14.08 +/- 0.47 0.002% * 0.1016% (0.27 0.02 0.02) = 0.000% Distance limit 2.83 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 2.92 +/- 0.00 100.000% *100.0000% (0.63 4.09 115.52) = 100.000% kept Distance limit 3.74 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 = 9.69: T QE PHE 45 - HB2 MET 96 3.60 +/- 0.16 99.277% * 97.0562% (0.49 1.97 9.69) = 99.989% kept QD PHE 72 - HB2 MET 96 8.66 +/- 0.55 0.574% * 1.3935% (0.69 0.02 0.02) = 0.008% T HZ PHE 72 - HB2 MET 96 10.93 +/- 0.92 0.149% * 1.5503% (0.76 0.02 0.02) = 0.002% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 3049 (8.39, 2.21, 36.87 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.07, residual support = 45.5: HN PHE 97 - HB2 MET 96 4.07 +/- 0.10 99.837% * 99.4519% (0.92 6.07 45.50) = 100.000% kept HN LEU 115 - HB2 MET 96 13.06 +/- 0.40 0.093% * 0.3274% (0.92 0.02 0.02) = 0.000% HN ASN 35 - HB2 MET 96 13.78 +/- 0.60 0.069% * 0.0480% (0.14 0.02 0.02) = 0.000% HN ALA 12 - HB2 MET 96 26.87 +/- 1.47 0.001% * 0.1727% (0.49 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 1 structures by 0.12 A, kept. Peak 3050 (9.31, 2.21, 36.87 ppm): 1 chemical-shift based assignment, quality = 0.647, support = 4.06, residual support = 115.5: O HN MET 96 - HB2 MET 96 2.64 +/- 0.15 100.000% *100.0000% (0.65 4.06 115.52) = 100.000% kept Distance limit 3.72 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 = 0.653, support = 0.02, residual support = 0.02: HZ PHE 72 - HB3 MET 96 11.90 +/- 1.08 22.209% * 81.6578% (0.99 0.02 0.02) = 55.967% kept QD PHE 72 - HB3 MET 96 9.59 +/- 0.59 77.791% * 18.3422% (0.22 0.02 0.02) = 44.033% kept Distance limit 3.66 A violated in 20 structures by 5.53 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 2.72 +/- 0.14 100.000% *100.0000% (0.65 3.97 115.52) = 100.000% kept Distance limit 3.66 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 2.69 +/- 0.64 99.265% * 94.5898% (0.73 2.00 16.41) = 99.993% kept QG1 VAL 41 - HB2 MET 96 7.28 +/- 0.51 0.469% * 0.6853% (0.53 0.02 0.02) = 0.003% QD2 LEU 104 - HB2 MET 96 8.99 +/- 0.58 0.122% * 1.0431% (0.80 0.02 0.02) = 0.001% QG2 THR 46 - HB2 MET 96 10.65 +/- 0.37 0.059% * 1.2768% (0.98 0.02 0.02) = 0.001% QG2 VAL 18 - HB2 MET 96 10.42 +/- 0.66 0.062% * 1.2025% (0.92 0.02 0.02) = 0.001% QD1 ILE 19 - HB2 MET 96 12.23 +/- 0.87 0.023% * 1.2025% (0.92 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.686, support = 1.5, residual support = 5.99: QD1 ILE 89 - HB2 MET 96 3.95 +/- 0.28 93.712% * 96.5403% (0.69 1.50 6.00) = 99.880% kept QG2 VAL 83 - HB2 MET 96 6.99 +/- 0.39 3.455% * 1.7298% (0.92 0.02 0.02) = 0.066% QD2 LEU 31 - HB2 MET 96 7.27 +/- 0.47 2.833% * 1.7298% (0.92 0.02 0.02) = 0.054% Distance limit 3.92 A violated in 0 structures by 0.09 A, kept. Peak 3055 (0.10, 1.93, 36.87 ppm): 2 chemical-shift based assignments, quality = 0.687, support = 1.5, residual support = 6.0: T QD1 ILE 89 - HB3 MET 96 2.90 +/- 0.19 99.534% * 99.2083% (0.69 1.50 6.00) = 99.996% kept QG2 VAL 83 - HB3 MET 96 7.19 +/- 0.34 0.466% * 0.7917% (0.41 0.02 0.02) = 0.004% Distance limit 3.91 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 = 45.5: HN PHE 97 - HG2 MET 96 3.32 +/- 0.68 99.833% * 99.1286% (0.92 5.60 45.50) = 100.000% kept HN LEU 115 - HG2 MET 96 13.39 +/- 0.68 0.031% * 0.3543% (0.92 0.02 0.02) = 0.000% HN LEU 115 - HB2 PRO 52 11.45 +/- 0.41 0.095% * 0.1041% (0.27 0.02 0.02) = 0.000% HN ASN 35 - HG2 MET 96 14.06 +/- 0.67 0.030% * 0.0519% (0.14 0.02 0.02) = 0.000% HN PHE 97 - HB2 PRO 52 16.87 +/- 0.23 0.009% * 0.1041% (0.27 0.02 0.02) = 0.000% HN ALA 12 - HG2 MET 96 28.59 +/- 1.52 0.000% * 0.1868% (0.49 0.02 0.02) = 0.000% HN ALA 12 - HB2 PRO 52 34.03 +/- 1.58 0.000% * 0.0549% (0.14 0.02 0.02) = 0.000% HN ASN 35 - HB2 PRO 52 28.02 +/- 0.45 0.000% * 0.0153% (0.04 0.02 0.02) = 0.000% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 3057 (8.40, 2.47, 32.67 ppm): 3 chemical-shift based assignments, quality = 0.544, support = 6.03, residual support = 45.5: HN PHE 97 - HG3 MET 96 2.91 +/- 0.63 99.979% * 99.5677% (0.54 6.03 45.50) = 100.000% kept HN LEU 115 - HG3 MET 96 13.40 +/- 0.60 0.017% * 0.3300% (0.54 0.02 0.02) = 0.000% HN ASP- 113 - HG3 MET 96 16.83 +/- 0.69 0.004% * 0.1023% (0.17 0.02 0.02) = 0.000% Distance limit 4.00 A violated in 0 structures by 0.00 A, kept. Peak 3058 (1.19, 2.61, 32.67 ppm): 12 chemical-shift based assignments, quality = 0.306, support = 2.25, residual support = 8.79: HG13 ILE 103 - HG2 MET 96 3.32 +/- 0.34 91.022% * 48.3367% (0.25 2.39 9.41) = 92.358% kept QG2 THR 94 - HG2 MET 96 5.20 +/- 0.39 8.048% * 45.1998% (0.99 0.56 1.30) = 7.636% kept QG2 THR 94 - HB2 PRO 52 9.16 +/- 0.17 0.234% * 0.4716% (0.29 0.02 0.02) = 0.002% HD2 LYS+ 112 - HB2 PRO 52 10.64 +/- 1.01 0.122% * 0.4127% (0.25 0.02 0.02) = 0.001% HB3 LEU 71 - HG2 MET 96 12.91 +/- 1.11 0.038% * 1.2970% (0.80 0.02 0.02) = 0.001% HG3 LYS+ 111 - HB2 PRO 52 8.78 +/- 1.29 0.447% * 0.0734% (0.05 0.02 0.02) = 0.001% HB3 LYS+ 112 - HB2 PRO 52 11.38 +/- 0.51 0.068% * 0.4664% (0.29 0.02 0.02) = 0.001% HB3 LYS+ 112 - HG2 MET 96 18.27 +/- 0.61 0.004% * 1.5877% (0.98 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG2 MET 96 19.32 +/- 0.92 0.003% * 1.4050% (0.87 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG2 MET 96 15.13 +/- 0.62 0.011% * 0.2499% (0.15 0.02 0.02) = 0.000% HB3 LEU 71 - HB2 PRO 52 23.41 +/- 0.68 0.001% * 0.3810% (0.24 0.02 0.02) = 0.000% HG13 ILE 103 - HB2 PRO 52 19.45 +/- 0.32 0.003% * 0.1186% (0.07 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 3059 (0.98, 2.61, 32.67 ppm): 16 chemical-shift based assignments, quality = 0.795, support = 2.6, residual support = 9.41: QG2 ILE 103 - HG2 MET 96 4.23 +/- 0.52 32.782% * 73.0134% (1.00 2.99 9.41) = 60.313% kept QD1 ILE 103 - HG2 MET 96 3.52 +/- 0.83 65.283% * 24.1136% (0.49 2.02 9.41) = 39.667% kept QD2 LEU 40 - HG2 MET 96 6.97 +/- 0.62 1.484% * 0.4638% (0.95 0.02 0.02) = 0.017% HB VAL 75 - HG2 MET 96 9.56 +/- 0.59 0.203% * 0.1840% (0.38 0.02 0.02) = 0.001% QD1 LEU 67 - HG2 MET 96 11.53 +/- 1.25 0.073% * 0.4731% (0.97 0.02 0.02) = 0.001% QD2 LEU 71 - HG2 MET 96 12.72 +/- 0.79 0.035% * 0.2974% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG2 MET 96 14.35 +/- 0.49 0.017% * 0.4859% (0.99 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PRO 52 12.83 +/- 0.61 0.031% * 0.1427% (0.29 0.02 0.02) = 0.000% QG2 ILE 119 - HG2 MET 96 13.57 +/- 0.54 0.023% * 0.1513% (0.31 0.02 0.02) = 0.000% HB VAL 75 - HB2 PRO 52 13.18 +/- 0.46 0.027% * 0.0541% (0.11 0.02 0.02) = 0.000% QG2 ILE 103 - HB2 PRO 52 16.62 +/- 0.32 0.007% * 0.1437% (0.29 0.02 0.02) = 0.000% QD1 LEU 67 - HB2 PRO 52 16.78 +/- 0.97 0.007% * 0.1390% (0.28 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 PRO 52 14.30 +/- 0.36 0.016% * 0.0444% (0.09 0.02 0.02) = 0.000% QD2 LEU 40 - HB2 PRO 52 17.75 +/- 0.30 0.004% * 0.1362% (0.28 0.02 0.02) = 0.000% QD1 ILE 103 - HB2 PRO 52 16.66 +/- 0.92 0.006% * 0.0701% (0.14 0.02 0.02) = 0.000% QD2 LEU 71 - HB2 PRO 52 20.01 +/- 0.37 0.002% * 0.0873% (0.18 0.02 0.02) = 0.000% Distance limit 3.76 A violated in 0 structures by 0.00 A, kept. Peak 3060 (1.37, 2.47, 32.67 ppm): 14 chemical-shift based assignments, quality = 0.242, support = 0.349, residual support = 0.413: HG LEU 98 - HG3 MET 96 3.23 +/- 0.57 72.943% * 20.7470% (0.25 0.24 0.34) = 77.863% kept QB LEU 98 - HG3 MET 96 4.77 +/- 0.39 8.218% * 42.7567% (0.14 0.90 0.34) = 18.079% kept HG3 LYS+ 106 - HG3 MET 96 4.73 +/- 1.18 18.031% * 4.2462% (0.61 0.02 2.30) = 3.939% kept HB VAL 42 - HG3 MET 96 8.39 +/- 0.53 0.282% * 3.8166% (0.54 0.02 0.02) = 0.055% HG3 LYS+ 102 - HG3 MET 96 11.00 +/- 0.87 0.102% * 4.1070% (0.59 0.02 0.02) = 0.022% QB ALA 84 - HG3 MET 96 9.33 +/- 0.41 0.164% * 2.2390% (0.32 0.02 0.02) = 0.019% HB3 LEU 73 - HG3 MET 96 11.43 +/- 0.67 0.043% * 4.0256% (0.57 0.02 0.02) = 0.009% HB3 ASP- 44 - HG3 MET 96 9.16 +/- 0.37 0.170% * 0.8422% (0.12 0.02 0.02) = 0.007% HB3 PRO 93 - HG3 MET 96 12.39 +/- 0.33 0.031% * 2.4093% (0.34 0.02 0.02) = 0.004% HG3 LYS+ 33 - HG3 MET 96 15.83 +/- 0.59 0.006% * 3.5546% (0.51 0.02 0.02) = 0.001% HB2 LYS+ 112 - HG3 MET 96 18.41 +/- 0.67 0.003% * 4.2180% (0.60 0.02 0.02) = 0.001% HG3 LYS+ 65 - HG3 MET 96 19.23 +/- 0.65 0.002% * 3.8166% (0.54 0.02 0.02) = 0.000% QB ALA 124 - HG3 MET 96 17.98 +/- 0.98 0.003% * 1.3135% (0.19 0.02 0.02) = 0.000% QB ALA 12 - HG3 MET 96 22.61 +/- 1.62 0.001% * 1.9079% (0.27 0.02 0.02) = 0.000% 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 3061 (1.19, 2.47, 32.67 ppm): 6 chemical-shift based assignments, quality = 0.19, support = 2.26, residual support = 8.72: HG13 ILE 103 - HG3 MET 96 3.19 +/- 0.39 94.363% * 37.4338% (0.15 2.39 9.41) = 91.458% kept QG2 THR 94 - HG3 MET 96 5.53 +/- 0.41 5.587% * 59.0396% (0.60 0.95 1.30) = 8.541% kept HB3 LEU 71 - HG3 MET 96 12.37 +/- 0.83 0.035% * 1.0076% (0.49 0.02 0.02) = 0.001% HB3 LYS+ 112 - HG3 MET 96 18.26 +/- 0.69 0.003% * 1.2334% (0.59 0.02 0.02) = 0.000% T HD2 LYS+ 112 - HG3 MET 96 19.29 +/- 0.73 0.002% * 1.0915% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 111 - HG3 MET 96 15.41 +/- 0.80 0.009% * 0.1941% (0.09 0.02 0.02) = 0.000% Distance limit 3.75 A violated in 0 structures by 0.00 A, kept. Peak 3062 (0.98, 2.47, 32.67 ppm): 8 chemical-shift based assignments, quality = 0.494, support = 2.63, residual support = 9.41: QG2 ILE 103 - HG3 MET 96 4.16 +/- 0.58 37.110% * 72.7094% (0.61 2.93 9.41) = 64.096% kept QD1 ILE 103 - HG3 MET 96 3.70 +/- 0.83 59.906% * 25.2084% (0.30 2.09 9.41) = 35.873% kept QD2 LEU 40 - HG3 MET 96 6.43 +/- 0.52 2.554% * 0.4698% (0.57 0.02 0.02) = 0.029% QD1 LEU 67 - HG3 MET 96 11.09 +/- 1.14 0.107% * 0.4793% (0.59 0.02 0.02) = 0.001% HB VAL 75 - HG3 MET 96 9.69 +/- 0.51 0.222% * 0.1864% (0.23 0.02 0.02) = 0.001% QD2 LEU 71 - HG3 MET 96 12.29 +/- 0.53 0.052% * 0.3012% (0.37 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG3 MET 96 14.30 +/- 0.35 0.019% * 0.4923% (0.60 0.02 0.02) = 0.000% QG2 ILE 119 - HG3 MET 96 13.30 +/- 0.65 0.030% * 0.1533% (0.19 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 3063 (9.70, 5.36, 56.63 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 3.5, residual support = 11.1: O HN LEU 98 - HA PHE 97 2.20 +/- 0.01 100.000% *100.0000% (0.80 3.50 11.10) = 100.000% kept Distance limit 2.75 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 = 4.73, residual support = 62.6: O HN PHE 97 - HA PHE 97 2.94 +/- 0.00 99.983% * 99.4488% (0.90 4.73 62.57) = 100.000% kept HN LEU 115 - HA PHE 97 12.90 +/- 0.32 0.014% * 0.4208% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HA PHE 97 16.69 +/- 0.32 0.003% * 0.1304% (0.28 0.02 0.02) = 0.000% Distance limit 3.85 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 = 62.6: O T QD PHE 97 - HB2 PHE 97 2.41 +/- 0.07 99.918% * 99.3176% (0.45 2.44 62.57) = 99.999% kept HZ3 TRP 87 - HB2 PHE 97 7.98 +/- 0.42 0.082% * 0.6824% (0.38 0.02 0.02) = 0.001% Distance limit 3.55 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 = 7.76, residual support = 60.9: HN ASP- 105 - HB2 PHE 97 1.96 +/- 0.12 99.999% * 99.8978% (0.95 7.76 60.90) = 100.000% kept HN ALA 88 - HB2 PHE 97 14.30 +/- 0.28 0.001% * 0.1022% (0.38 0.02 0.02) = 0.000% Distance limit 3.49 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 = 4.84, residual support = 62.6: O HN PHE 97 - HB2 PHE 97 2.30 +/- 0.10 99.991% * 99.4610% (0.90 4.84 62.57) = 100.000% kept HN LEU 115 - HB2 PHE 97 11.23 +/- 0.33 0.008% * 0.4114% (0.90 0.02 0.02) = 0.000% HN ASP- 113 - HB2 PHE 97 14.95 +/- 0.35 0.001% * 0.1275% (0.28 0.02 0.02) = 0.000% Distance limit 3.41 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 = 3.83, residual support = 60.9: T HB3 ASP- 105 - HB2 PHE 97 2.15 +/- 0.21 99.150% * 95.8945% (0.99 3.83 60.90) = 99.997% kept T QB LYS+ 106 - HB2 PHE 97 5.16 +/- 0.28 0.586% * 0.4049% (0.80 0.02 12.89) = 0.002% HB ILE 103 - HB2 PHE 97 6.95 +/- 0.30 0.101% * 0.5057% (1.00 0.02 1.84) = 0.001% HG12 ILE 103 - HB2 PHE 97 6.58 +/- 0.53 0.156% * 0.1001% (0.20 0.02 1.84) = 0.000% HG3 PRO 68 - HB2 PHE 97 16.17 +/- 1.72 0.001% * 0.5045% (1.00 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 PHE 97 15.23 +/- 0.30 0.001% * 0.4783% (0.95 0.02 0.02) = 0.000% HG LEU 123 - HB2 PHE 97 13.81 +/- 0.64 0.002% * 0.2079% (0.41 0.02 0.02) = 0.000% HB ILE 56 - HB2 PHE 97 15.04 +/- 0.38 0.001% * 0.1898% (0.38 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 PHE 97 17.97 +/- 0.58 0.000% * 0.4535% (0.90 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 PHE 97 14.71 +/- 0.62 0.001% * 0.1261% (0.25 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 PHE 97 18.83 +/- 0.32 0.000% * 0.4224% (0.84 0.02 0.02) = 0.000% HB3 PRO 52 - HB2 PHE 97 19.36 +/- 0.38 0.000% * 0.2079% (0.41 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 PHE 97 23.35 +/- 0.70 0.000% * 0.5045% (1.00 0.02 0.02) = 0.000% Distance limit 3.83 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 = 0.307, support = 4.19, residual support = 14.0: T HB2 LEU 104 - HB2 PHE 97 3.35 +/- 0.28 59.606% * 52.3627% (0.31 4.75 17.53) = 77.320% kept QG2 ILE 103 - HB2 PHE 97 4.06 +/- 0.32 20.122% * 25.9938% (0.25 2.92 1.84) = 12.957% kept QD2 LEU 40 - HB2 PHE 97 4.07 +/- 0.33 19.592% * 20.0227% (0.38 1.49 1.72) = 9.718% kept QD1 LEU 67 - HB2 PHE 97 8.47 +/- 1.72 0.386% * 0.2439% (0.34 0.02 0.02) = 0.002% QD1 ILE 119 - HB2 PHE 97 10.06 +/- 0.39 0.082% * 0.4337% (0.61 0.02 0.02) = 0.001% QG2 VAL 108 - HB2 PHE 97 8.88 +/- 0.52 0.190% * 0.1415% (0.20 0.02 0.02) = 0.001% HB VAL 75 - HB2 PHE 97 13.16 +/- 0.47 0.017% * 0.6764% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 PHE 97 16.06 +/- 0.44 0.005% * 0.1252% (0.18 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.00 A, kept. Peak 3070 (1.01, 2.36, 40.60 ppm): 8 chemical-shift based assignments, quality = 0.302, support = 2.94, residual support = 14.9: HB2 LEU 104 - HB3 PHE 97 2.21 +/- 0.15 67.705% * 67.7489% (0.29 3.30 17.53) = 83.394% kept T QD2 LEU 40 - HB3 PHE 97 2.61 +/- 0.34 31.594% * 28.9017% (0.36 1.16 1.72) = 16.601% kept QG2 ILE 103 - HB3 PHE 97 4.87 +/- 0.24 0.618% * 0.3320% (0.24 0.02 1.84) = 0.004% QD1 LEU 67 - HB3 PHE 97 7.64 +/- 1.65 0.068% * 0.4541% (0.32 0.02 0.02) = 0.001% QD1 ILE 119 - HB3 PHE 97 10.32 +/- 0.50 0.006% * 0.8074% (0.57 0.02 0.02) = 0.000% QG2 VAL 108 - HB3 PHE 97 10.32 +/- 0.54 0.007% * 0.2635% (0.19 0.02 0.02) = 0.000% HB VAL 75 - HB3 PHE 97 13.67 +/- 0.49 0.001% * 1.2593% (0.89 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 PHE 97 16.25 +/- 0.47 0.000% * 0.2331% (0.17 0.02 0.02) = 0.000% Distance limit 3.45 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 = 62.6: O T QD PHE 97 - HB3 PHE 97 2.40 +/- 0.06 99.948% * 99.1444% (0.87 2.74 62.57) = 100.000% kept HZ3 TRP 87 - HB3 PHE 97 8.55 +/- 0.45 0.052% * 0.6809% (0.82 0.02 0.02) = 0.000% HE3 TRP 49 - HB3 PHE 97 25.76 +/- 0.39 0.000% * 0.1748% (0.21 0.02 0.02) = 0.000% Distance limit 3.49 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 = 60.9: HN ASP- 105 - HB3 PHE 97 2.62 +/- 0.23 99.997% * 99.0785% (0.46 5.49 60.90) = 100.000% kept HN ALA 88 - HB3 PHE 97 15.41 +/- 0.26 0.003% * 0.6432% (0.82 0.02 0.02) = 0.000% HN PHE 55 - HB3 PHE 97 20.40 +/- 0.29 0.001% * 0.2783% (0.36 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3073 (8.40, 2.36, 40.60 ppm): 3 chemical-shift based assignments, quality = 0.848, support = 5.19, residual support = 62.6: O HN PHE 97 - HB3 PHE 97 3.52 +/- 0.08 99.937% * 99.4973% (0.85 5.19 62.57) = 100.000% kept HN LEU 115 - HB3 PHE 97 12.47 +/- 0.31 0.052% * 0.3837% (0.85 0.02 0.02) = 0.000% HN ASP- 113 - HB3 PHE 97 16.25 +/- 0.31 0.011% * 0.1190% (0.26 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.00 A, kept. Peak 3074 (1.87, 2.36, 40.60 ppm): 13 chemical-shift based assignments, quality = 0.723, support = 2.27, residual support = 60.9: HB3 ASP- 105 - HB3 PHE 97 3.13 +/- 0.24 98.164% * 91.0756% (0.72 2.27 60.90) = 99.981% kept QB LYS+ 106 - HB3 PHE 97 6.62 +/- 0.30 1.199% * 1.0275% (0.93 0.02 12.89) = 0.014% HB ILE 103 - HB3 PHE 97 7.50 +/- 0.26 0.550% * 0.7201% (0.65 0.02 1.84) = 0.004% HB3 LYS+ 38 - HB3 PHE 97 13.10 +/- 0.59 0.021% * 0.7612% (0.69 0.02 0.02) = 0.000% QB LYS+ 33 - HB3 PHE 97 14.14 +/- 0.36 0.014% * 0.9093% (0.82 0.02 0.02) = 0.000% HG3 PRO 68 - HB3 PHE 97 14.82 +/- 1.79 0.017% * 0.6781% (0.61 0.02 0.02) = 0.000% HB3 GLN 30 - HB3 PHE 97 13.67 +/- 0.43 0.017% * 0.5515% (0.50 0.02 0.02) = 0.000% HB ILE 56 - HB3 PHE 97 16.11 +/- 0.34 0.006% * 0.9093% (0.82 0.02 0.02) = 0.000% HB3 GLN 90 - HB3 PHE 97 19.23 +/- 0.58 0.002% * 0.9677% (0.87 0.02 0.02) = 0.000% QB LYS+ 81 - HB3 PHE 97 19.59 +/- 0.29 0.002% * 1.0117% (0.91 0.02 0.02) = 0.000% HB2 MET 92 - HB3 PHE 97 17.82 +/- 0.48 0.003% * 0.3934% (0.36 0.02 0.02) = 0.000% T HB3 PRO 58 - HB3 PHE 97 16.77 +/- 0.38 0.005% * 0.2334% (0.21 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB3 PHE 97 24.23 +/- 0.58 0.001% * 0.7612% (0.69 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 3075 (1.80, 5.51, 53.84 ppm): 8 chemical-shift based assignments, quality = 0.335, support = 3.2, residual support = 23.8: HG12 ILE 103 - HA LEU 98 3.95 +/- 0.56 57.733% * 43.2257% (0.25 3.93 23.98) = 67.137% kept HB VAL 41 - HA LEU 98 5.23 +/- 1.38 27.680% * 34.3707% (0.38 2.08 29.91) = 25.594% kept QB LYS+ 102 - HA LEU 98 5.12 +/- 0.51 14.306% * 18.8700% (0.98 0.44 1.14) = 7.263% kept HB2 LEU 71 - HA LEU 98 9.92 +/- 0.45 0.244% * 0.8802% (1.00 0.02 0.02) = 0.006% QB LYS+ 66 - HA LEU 98 14.86 +/- 0.45 0.020% * 0.4994% (0.57 0.02 0.02) = 0.000% QB LYS+ 65 - HA LEU 98 17.23 +/- 0.23 0.008% * 0.8821% (1.00 0.02 0.02) = 0.000% HG2 PRO 93 - HA LEU 98 18.57 +/- 0.14 0.005% * 0.7368% (0.84 0.02 0.02) = 0.000% HB3 GLN 17 - HA LEU 98 19.62 +/- 0.51 0.004% * 0.5350% (0.61 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.00 A, kept. Peak 3076 (4.29, 5.51, 53.84 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 3.06, residual support = 24.0: HA ILE 103 - HA LEU 98 2.15 +/- 0.21 98.770% * 94.2909% (0.73 3.06 23.98) = 99.997% kept HA LEU 104 - HA LEU 98 4.65 +/- 0.18 1.212% * 0.2361% (0.28 0.02 6.98) = 0.003% HA ASP- 44 - HA LEU 98 11.59 +/- 0.25 0.004% * 0.7616% (0.90 0.02 0.02) = 0.000% HA THR 39 - HA LEU 98 9.87 +/- 0.29 0.012% * 0.2361% (0.28 0.02 0.02) = 0.000% HA ASP- 86 - HA LEU 98 14.74 +/- 0.49 0.001% * 0.6167% (0.73 0.02 0.02) = 0.000% HA SER 85 - HA LEU 98 16.73 +/- 0.34 0.000% * 0.7093% (0.84 0.02 0.02) = 0.000% HB THR 77 - HA LEU 98 19.73 +/- 0.36 0.000% * 0.7093% (0.84 0.02 0.02) = 0.000% HA GLU- 14 - HA LEU 98 22.17 +/- 1.28 0.000% * 0.5494% (0.65 0.02 0.02) = 0.000% HA GLU- 79 - HA LEU 98 21.53 +/- 0.42 0.000% * 0.2897% (0.34 0.02 0.02) = 0.000% HA ALA 12 - HA LEU 98 26.34 +/- 1.30 0.000% * 0.6490% (0.76 0.02 0.02) = 0.000% HA MET 11 - HA LEU 98 28.12 +/- 1.99 0.000% * 0.7839% (0.92 0.02 0.02) = 0.000% HA1 GLY 51 - HA LEU 98 26.61 +/- 0.16 0.000% * 0.1681% (0.20 0.02 0.02) = 0.000% Distance limit 3.29 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 = 3.83, residual support = 4.88: HN ASP- 105 - HA LEU 98 4.12 +/- 0.06 99.932% * 99.7934% (0.95 3.83 4.88) = 100.000% kept HN ALA 88 - HA LEU 98 13.93 +/- 0.34 0.068% * 0.2066% (0.38 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 1 structures by 0.18 A, kept. Peak 3078 (8.34, 5.51, 53.84 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 3.84, residual support = 15.0: O HN LYS+ 99 - HA LEU 98 2.34 +/- 0.06 99.940% * 98.9497% (0.80 3.84 15.03) = 100.000% kept HE1 HIS 122 - HA LEU 98 10.79 +/- 3.71 0.048% * 0.4669% (0.73 0.02 0.02) = 0.000% HN ASN 35 - HA LEU 98 10.63 +/- 0.34 0.012% * 0.2193% (0.34 0.02 0.02) = 0.000% HN GLU- 14 - HA LEU 98 21.98 +/- 1.37 0.000% * 0.3640% (0.57 0.02 0.02) = 0.000% Distance limit 2.82 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 = 3.1, residual support = 6.98: HN LEU 104 - HA LEU 98 2.05 +/- 0.14 99.998% * 99.5780% (0.92 3.10 6.98) = 100.000% kept HN PHE 72 - HA LEU 98 12.24 +/- 0.22 0.002% * 0.4220% (0.61 0.02 0.02) = 0.000% Distance limit 3.42 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 = 80.7: O HN LEU 98 - HA LEU 98 2.93 +/- 0.01 100.000% *100.0000% (0.98 5.21 80.70) = 100.000% kept Distance limit 3.61 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 = 0.465, support = 3.98, residual support = 28.1: T HB VAL 41 - QB LEU 98 2.96 +/- 1.32 67.020% * 49.8571% (0.42 4.36 29.91) = 69.244% kept HG12 ILE 103 - QB LEU 98 3.36 +/- 0.44 31.449% * 47.1773% (0.56 3.11 23.98) = 30.746% kept HB ILE 103 - QB LEU 98 5.11 +/- 0.20 1.284% * 0.3225% (0.60 0.02 23.98) = 0.009% HB3 ASP- 105 - QB LEU 98 7.87 +/- 0.11 0.078% * 0.2848% (0.53 0.02 4.88) = 0.000% T QB LYS+ 106 - QB LEU 98 7.38 +/- 0.35 0.137% * 0.1449% (0.27 0.02 0.02) = 0.000% T QB LYS+ 33 - QB LEU 98 9.69 +/- 0.22 0.024% * 0.2285% (0.42 0.02 0.02) = 0.000% HG3 PRO 68 - QB LEU 98 15.84 +/- 1.31 0.002% * 0.3409% (0.63 0.02 0.02) = 0.000% QB LYS+ 66 - QB LEU 98 14.05 +/- 0.42 0.002% * 0.1449% (0.27 0.02 0.02) = 0.000% HG LEU 123 - QB LEU 98 17.32 +/- 0.76 0.001% * 0.4211% (0.78 0.02 0.02) = 0.000% QB LYS+ 81 - QB LEU 98 15.33 +/- 0.37 0.002% * 0.1601% (0.30 0.02 0.02) = 0.000% HB3 GLN 90 - QB LEU 98 16.22 +/- 0.65 0.001% * 0.1930% (0.36 0.02 0.02) = 0.000% HB3 PRO 52 - QB LEU 98 20.65 +/- 0.21 0.000% * 0.4211% (0.78 0.02 0.02) = 0.000% HG2 ARG+ 54 - QB LEU 98 24.22 +/- 0.44 0.000% * 0.3037% (0.56 0.02 0.02) = 0.000% Distance limit 2.91 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 = 3.5, residual support = 15.0: HN LYS+ 99 - QB LEU 98 2.81 +/- 0.13 99.691% * 97.0966% (0.27 3.50 15.03) = 99.996% kept HN ASN 35 - QB LEU 98 7.87 +/- 0.30 0.216% * 1.5023% (0.72 0.02 0.02) = 0.003% HE1 HIS 122 - QB LEU 98 11.00 +/- 3.17 0.092% * 0.4485% (0.22 0.02 0.02) = 0.000% HN GLU- 14 - QB LEU 98 18.56 +/- 1.33 0.001% * 0.2775% (0.13 0.02 0.02) = 0.000% HN ALA 12 - QB LEU 98 22.85 +/- 1.41 0.000% * 0.6750% (0.33 0.02 0.02) = 0.000% Distance limit 3.48 A violated in 0 structures by 0.00 A, kept. Peak 3083 (9.02, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 3.38, residual support = 29.9: HN VAL 41 - QB LEU 98 3.80 +/- 0.25 100.000% *100.0000% (0.85 3.38 29.91) = 100.000% kept Distance limit 4.01 A violated in 0 structures by 0.00 A, kept. Peak 3084 (9.69, 1.41, 47.50 ppm): 1 chemical-shift based assignment, quality = 0.85, support = 5.17, residual support = 80.7: O HN LEU 98 - QB LEU 98 2.92 +/- 0.10 100.000% *100.0000% (0.85 5.17 80.70) = 100.000% kept Distance limit 3.33 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 = 80.7: O HA LEU 98 - HG LEU 98 3.35 +/- 0.53 100.000% *100.0000% (0.69 4.04 80.70) = 100.000% kept Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 3086 (9.69, 1.35, 27.95 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 4.11, residual support = 80.7: HN LEU 98 - HG LEU 98 3.25 +/- 0.59 100.000% *100.0000% (0.98 4.11 80.70) = 100.000% kept Distance limit 3.76 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 = 24.0: T HA ILE 103 - QD1 LEU 98 2.48 +/- 0.48 99.328% * 89.5451% (0.25 3.64 23.98) = 99.989% kept T HA LEU 104 - QD1 LEU 98 6.15 +/- 0.53 0.484% * 1.5096% (0.76 0.02 6.98) = 0.008% HA ASP- 86 - QD1 LEU 98 9.33 +/- 0.31 0.065% * 1.9710% (1.00 0.02 0.02) = 0.001% HA ASP- 44 - QD1 LEU 98 8.37 +/- 0.70 0.094% * 0.8121% (0.41 0.02 0.02) = 0.001% HA SER 85 - QD1 LEU 98 10.96 +/- 0.22 0.023% * 0.6738% (0.34 0.02 0.02) = 0.000% HB THR 77 - QD1 LEU 98 13.94 +/- 0.47 0.005% * 0.6738% (0.34 0.02 0.02) = 0.000% HA GLU- 14 - QD1 LEU 98 18.95 +/- 0.97 0.001% * 1.9710% (1.00 0.02 0.02) = 0.000% HA ALA 12 - QD1 LEU 98 22.58 +/- 1.12 0.000% * 1.9579% (0.99 0.02 0.02) = 0.000% HA MET 11 - QD1 LEU 98 24.25 +/- 1.61 0.000% * 0.8856% (0.45 0.02 0.02) = 0.000% Distance limit 3.15 A violated in 0 structures by 0.01 A, kept. Peak 3088 (7.20, 0.71, 25.69 ppm): 4 chemical-shift based assignments, quality = 0.779, support = 0.02, residual support = 0.02: HD1 TRP 27 - QD1 LEU 98 8.38 +/- 0.67 60.657% * 33.8723% (0.84 0.02 0.02) = 67.613% kept QD PHE 59 - QD1 LEU 98 10.91 +/- 0.81 14.901% * 33.8723% (0.84 0.02 0.02) = 16.610% kept HE21 GLN 30 - QD1 LEU 98 9.76 +/- 0.48 24.019% * 19.7390% (0.49 0.02 0.02) = 15.602% kept HH2 TRP 49 - QD1 LEU 98 19.28 +/- 0.65 0.423% * 12.5164% (0.31 0.02 0.02) = 0.174% Distance limit 3.58 A violated in 20 structures by 4.09 A, eliminated. Peak unassigned. Peak 3089 (0.61, 1.77, 37.34 ppm): 7 chemical-shift based assignments, quality = 0.687, support = 3.43, residual support = 19.9: T QD1 LEU 104 - HB2 LYS+ 99 2.07 +/- 0.23 99.982% * 97.7331% (0.69 3.43 19.89) = 100.000% kept T QD1 LEU 73 - HB2 LYS+ 99 10.49 +/- 0.67 0.008% * 0.1280% (0.15 0.02 0.02) = 0.000% T QD1 LEU 63 - HB2 LYS+ 99 10.44 +/- 0.81 0.007% * 0.1280% (0.15 0.02 0.02) = 0.000% QG1 VAL 83 - HB2 LYS+ 99 15.19 +/- 0.71 0.001% * 0.8279% (1.00 0.02 0.02) = 0.000% T QG2 ILE 89 - HB2 LYS+ 99 14.80 +/- 0.43 0.001% * 0.4698% (0.57 0.02 0.02) = 0.000% QD2 LEU 115 - HB2 LYS+ 99 14.82 +/- 0.80 0.001% * 0.3411% (0.41 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 LYS+ 99 16.75 +/- 0.74 0.000% * 0.3720% (0.45 0.02 0.02) = 0.000% Distance limit 3.45 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 = 1.83, residual support = 14.3: T QD2 LEU 40 - HB2 LYS+ 99 2.84 +/- 0.70 98.565% * 94.8301% (0.95 1.83 14.35) = 99.986% kept QG2 ILE 103 - HB2 LYS+ 99 7.09 +/- 0.22 0.854% * 1.0903% (1.00 0.02 0.02) = 0.010% QD1 ILE 103 - HB2 LYS+ 99 8.12 +/- 0.86 0.350% * 0.5319% (0.49 0.02 0.02) = 0.002% QD1 LEU 67 - HB2 LYS+ 99 9.38 +/- 1.49 0.146% * 1.0545% (0.97 0.02 0.02) = 0.002% QD2 LEU 71 - HB2 LYS+ 99 10.51 +/- 0.73 0.065% * 0.6628% (0.61 0.02 0.02) = 0.000% QG2 ILE 119 - HB2 LYS+ 99 13.45 +/- 0.68 0.016% * 0.3373% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB2 LYS+ 99 19.67 +/- 0.71 0.002% * 1.0830% (0.99 0.02 0.02) = 0.000% HB VAL 75 - HB2 LYS+ 99 16.95 +/- 0.79 0.004% * 0.4101% (0.38 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 3091 (8.35, 1.77, 37.34 ppm): 5 chemical-shift based assignments, quality = 0.309, support = 4.6, residual support = 167.8: O HN LYS+ 99 - HB2 LYS+ 99 3.09 +/- 0.17 99.611% * 97.7787% (0.31 4.60 167.85) = 99.998% kept HN ASN 35 - HB2 LYS+ 99 9.93 +/- 0.61 0.111% * 1.1494% (0.84 0.02 0.02) = 0.001% HE1 HIS 122 - HB2 LYS+ 99 10.24 +/- 3.32 0.277% * 0.3431% (0.25 0.02 0.02) = 0.001% HN GLU- 14 - HB2 LYS+ 99 21.01 +/- 1.45 0.001% * 0.2123% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB2 LYS+ 99 25.33 +/- 1.88 0.000% * 0.5164% (0.38 0.02 0.02) = 0.000% Distance limit 3.94 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 = 4.89, residual support = 167.8: O HN LYS+ 99 - HA LYS+ 99 2.88 +/- 0.02 99.495% * 99.1721% (0.80 4.89 167.85) = 99.999% kept HN ASN 35 - HA LYS+ 99 7.29 +/- 0.48 0.415% * 0.1729% (0.34 0.02 0.02) = 0.001% HE1 HIS 122 - HA LYS+ 99 11.47 +/- 3.50 0.089% * 0.3681% (0.73 0.02 0.02) = 0.000% HN GLU- 14 - HA LYS+ 99 19.31 +/- 1.53 0.001% * 0.2870% (0.57 0.02 0.02) = 0.000% Distance limit 3.36 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 = 6.72, residual support = 39.7: O HN GLU- 100 - HA LYS+ 99 2.19 +/- 0.02 100.000% *100.0000% (0.84 6.72 39.66) = 100.000% kept Distance limit 2.97 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 = 0.872, support = 5.2, residual support = 174.5: O QE LYS+ 99 - HG2 LYS+ 99 2.56 +/- 0.47 53.475% * 80.9171% (0.99 5.32 167.85) = 83.794% kept O QE LYS+ 38 - HG2 LYS+ 38 2.60 +/- 0.49 46.152% * 18.1309% (0.26 4.58 209.01) = 16.204% kept QE LYS+ 38 - HG2 LYS+ 99 7.49 +/- 0.54 0.158% * 0.2905% (0.95 0.02 0.02) = 0.001% QE LYS+ 99 - HG2 LYS+ 38 6.95 +/- 0.80 0.158% * 0.0829% (0.27 0.02 0.02) = 0.000% QE LYS+ 102 - HG2 LYS+ 99 9.28 +/- 0.89 0.032% * 0.2347% (0.76 0.02 1.18) = 0.000% HB2 PHE 97 - HG2 LYS+ 99 9.61 +/- 0.34 0.018% * 0.1047% (0.34 0.02 0.02) = 0.000% QE LYS+ 102 - HG2 LYS+ 38 12.48 +/- 1.12 0.006% * 0.0640% (0.21 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 99 16.48 +/- 0.67 0.001% * 0.1153% (0.38 0.02 0.02) = 0.000% HB2 PHE 97 - HG2 LYS+ 38 15.95 +/- 0.51 0.001% * 0.0285% (0.09 0.02 0.02) = 0.000% HB3 TRP 27 - HG2 LYS+ 38 18.11 +/- 0.43 0.000% * 0.0314% (0.10 0.02 0.02) = 0.000% Distance limit 3.49 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 = 0.827, support = 6.9, residual support = 163.3: O T HA LYS+ 99 - HG2 LYS+ 99 2.63 +/- 0.34 76.141% * 87.1293% (0.84 7.07 167.85) = 97.046% kept HA LEU 40 - HG2 LYS+ 99 3.38 +/- 0.54 18.233% * 11.0475% (0.57 1.32 14.35) = 2.947% kept HA ASN 35 - HG2 LYS+ 38 4.40 +/- 0.43 4.836% * 0.0760% (0.26 0.02 0.02) = 0.005% HA ASN 35 - HG2 LYS+ 99 6.37 +/- 0.66 0.560% * 0.2790% (0.95 0.02 0.02) = 0.002% T HA LYS+ 99 - HG2 LYS+ 38 7.84 +/- 0.47 0.148% * 0.0671% (0.23 0.02 0.02) = 0.000% HA LEU 40 - HG2 LYS+ 38 8.68 +/- 0.21 0.074% * 0.0455% (0.15 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 99 15.80 +/- 1.37 0.002% * 0.2943% (1.00 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 99 16.16 +/- 1.51 0.002% * 0.1107% (0.38 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 99 23.28 +/- 0.46 0.000% * 0.2847% (0.97 0.02 0.02) = 0.000% HA GLU- 15 - HG2 LYS+ 38 16.84 +/- 1.56 0.002% * 0.0302% (0.10 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 99 20.99 +/- 2.15 0.000% * 0.1107% (0.38 0.02 0.02) = 0.000% HA LEU 123 - HG2 LYS+ 38 20.97 +/- 1.19 0.000% * 0.0802% (0.27 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 99 21.98 +/- 0.54 0.000% * 0.1213% (0.41 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 99 23.99 +/- 0.50 0.000% * 0.1436% (0.49 0.02 0.02) = 0.000% HA SER 13 - HG2 LYS+ 38 19.91 +/- 2.53 0.001% * 0.0302% (0.10 0.02 0.02) = 0.000% HA ILE 56 - HG2 LYS+ 38 28.83 +/- 0.26 0.000% * 0.0776% (0.26 0.02 0.02) = 0.000% HA PRO 58 - HG2 LYS+ 38 26.83 +/- 0.28 0.000% * 0.0330% (0.11 0.02 0.02) = 0.000% HA ASP- 113 - HG2 LYS+ 38 30.48 +/- 0.51 0.000% * 0.0391% (0.13 0.02 0.02) = 0.000% Distance limit 3.64 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 = 0.617, support = 0.0197, residual support = 1.4: HA LEU 40 - HA GLU- 100 6.69 +/- 0.37 13.578% * 11.5542% (0.80 0.02 0.02) = 63.446% kept HA SER 37 - HA LYS+ 38 5.18 +/- 0.03 60.488% * 0.6663% (0.05 0.02 8.50) = 16.300% kept HA SER 37 - HA GLU- 100 8.77 +/- 0.64 2.876% * 11.0274% (0.76 0.02 0.02) = 12.826% kept HA LEU 40 - HA LYS+ 38 6.13 +/- 0.06 21.832% * 0.6982% (0.05 0.02 0.02) = 6.164% kept HA VAL 42 - HA GLU- 100 11.42 +/- 0.37 0.534% * 3.2125% (0.22 0.02 0.02) = 0.694% HA GLU- 15 - HA GLU- 100 17.69 +/- 1.50 0.043% * 13.6497% (0.95 0.02 0.02) = 0.239% HA GLN 17 - HA GLU- 100 19.75 +/- 0.85 0.020% * 11.0274% (0.76 0.02 0.02) = 0.090% HA SER 13 - HA GLU- 100 22.00 +/- 2.28 0.013% * 13.6497% (0.95 0.02 0.02) = 0.069% HA GLU- 15 - HA LYS+ 38 15.40 +/- 1.51 0.106% * 0.8248% (0.06 0.02 0.02) = 0.035% HA THR 46 - HA GLU- 100 23.65 +/- 0.49 0.007% * 12.0525% (0.84 0.02 0.02) = 0.033% HA VAL 42 - HA LYS+ 38 12.12 +/- 0.14 0.369% * 0.1941% (0.01 0.02 0.02) = 0.029% T HA PRO 58 - HA GLU- 100 24.96 +/- 0.32 0.005% * 13.3201% (0.92 0.02 0.02) = 0.026% HA LEU 123 - HA GLU- 100 20.33 +/- 1.28 0.018% * 2.8556% (0.20 0.02 0.02) = 0.021% HA SER 13 - HA LYS+ 38 19.20 +/- 2.35 0.031% * 0.8248% (0.06 0.02 0.02) = 0.010% HA GLN 17 - HA LYS+ 38 18.01 +/- 0.83 0.036% * 0.6663% (0.05 0.02 0.02) = 0.010% HA ILE 56 - HA GLU- 100 25.90 +/- 0.27 0.004% * 1.9528% (0.14 0.02 0.02) = 0.003% HA LEU 123 - HA LYS+ 38 19.03 +/- 1.17 0.027% * 0.1726% (0.01 0.02 0.02) = 0.002% T HA PRO 58 - HA LYS+ 38 24.43 +/- 0.29 0.005% * 0.8049% (0.06 0.02 0.02) = 0.002% HA THR 46 - HA LYS+ 38 24.69 +/- 0.31 0.005% * 0.7283% (0.05 0.02 0.02) = 0.002% HA ILE 56 - HA LYS+ 38 26.29 +/- 0.24 0.004% * 0.1180% (0.01 0.02 0.02) = 0.000% Distance limit 3.63 A violated in 20 structures by 1.14 A, eliminated. Peak unassigned. Peak 3098 (8.85, 3.81, 57.72 ppm): 2 chemical-shift based assignments, quality = 1.0, support = 3.73, residual support = 14.7: O HN GLY 101 - HA GLU- 100 2.99 +/- 0.32 98.548% * 99.9676% (1.00 3.73 14.69) = 100.000% kept HN GLY 101 - HA LYS+ 38 6.45 +/- 0.58 1.452% * 0.0324% (0.06 0.02 0.02) = 0.000% Distance limit 3.31 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 = 67.6: O HN GLU- 100 - HA GLU- 100 2.23 +/- 0.10 96.093% * 99.9811% (0.84 6.39 67.62) = 99.999% kept HN GLU- 100 - HA LYS+ 38 3.95 +/- 0.40 3.907% * 0.0189% (0.05 0.02 0.02) = 0.001% Distance limit 2.94 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 = 0.681, support = 0.0194, residual support = 0.0194: T HA LYS+ 33 - HB2 GLU- 100 11.62 +/- 1.43 16.361% * 14.0027% (1.00 0.02 0.02) = 32.614% kept HA VAL 70 - HB2 GLU- 100 11.97 +/- 0.35 14.831% * 11.7220% (0.84 0.02 0.02) = 24.749% kept T HA GLN 32 - HB2 GLU- 100 10.12 +/- 1.39 38.568% * 4.3315% (0.31 0.02 0.02) = 23.782% kept HB2 SER 37 - HB2 GLU- 100 10.83 +/- 1.22 25.232% * 2.7773% (0.20 0.02 0.02) = 9.976% kept T HA GLU- 29 - HB2 GLU- 100 15.47 +/- 1.36 2.903% * 13.7559% (0.98 0.02 0.02) = 5.686% kept HA VAL 18 - HB2 GLU- 100 19.21 +/- 0.58 0.896% * 13.5436% (0.97 0.02 0.02) = 1.727% HB2 SER 82 - HB2 GLU- 100 22.85 +/- 1.15 0.321% * 12.9548% (0.92 0.02 0.02) = 0.593% T HA GLN 116 - HB2 GLU- 100 24.00 +/- 0.83 0.265% * 11.7220% (0.84 0.02 0.02) = 0.443% HA ALA 88 - HB2 GLU- 100 21.35 +/- 0.67 0.514% * 4.7871% (0.34 0.02 0.02) = 0.350% HA SER 48 - HB2 GLU- 100 30.72 +/- 0.44 0.054% * 7.9453% (0.57 0.02 0.02) = 0.061% HD2 PRO 52 - HB2 GLU- 100 30.83 +/- 0.51 0.054% * 2.4578% (0.18 0.02 0.02) = 0.019% Distance limit 3.43 A violated in 20 structures by 5.16 A, eliminated. Peak unassigned. Peak 3103 (1.31, 2.23, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 5.01, residual support = 39.6: HG2 LYS+ 99 - HG2 GLU- 100 3.28 +/- 0.04 78.814% * 97.3695% (0.45 5.02 39.66) = 99.865% kept HG2 LYS+ 38 - HG2 GLU- 100 4.45 +/- 0.89 21.143% * 0.4901% (0.57 0.02 0.02) = 0.135% HB2 LEU 31 - HG2 GLU- 100 11.81 +/- 0.73 0.038% * 0.1516% (0.18 0.02 0.02) = 0.000% QB ALA 88 - HG2 GLU- 100 18.04 +/- 0.46 0.003% * 0.7763% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - HG2 GLU- 100 21.20 +/- 0.37 0.001% * 0.8485% (0.98 0.02 0.02) = 0.000% QG2 THR 23 - HG2 GLU- 100 20.34 +/- 1.07 0.001% * 0.1713% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG2 GLU- 100 26.33 +/- 0.58 0.000% * 0.1927% (0.22 0.02 0.02) = 0.000% Distance limit 3.36 A violated in 0 structures by 0.00 A, kept. Peak 3104 (1.31, 2.12, 38.95 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 4.1, residual support = 39.7: HG2 LYS+ 99 - HG3 GLU- 100 2.60 +/- 0.53 97.367% * 96.7996% (0.45 4.10 39.66) = 99.983% kept HG2 LYS+ 38 - HG3 GLU- 100 5.62 +/- 1.17 2.608% * 0.5963% (0.57 0.02 0.02) = 0.016% HB2 LEU 31 - HG3 GLU- 100 11.59 +/- 1.00 0.021% * 0.1844% (0.18 0.02 0.02) = 0.000% QB ALA 88 - HG3 GLU- 100 17.08 +/- 0.47 0.002% * 0.9445% (0.90 0.02 0.02) = 0.000% QG2 THR 77 - HG3 GLU- 100 20.37 +/- 0.35 0.001% * 1.0323% (0.98 0.02 0.02) = 0.000% QG2 THR 23 - HG3 GLU- 100 20.04 +/- 1.30 0.001% * 0.2084% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 GLU- 100 25.07 +/- 0.66 0.000% * 0.2345% (0.22 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 0 structures by 0.00 A, kept. Peak 3105 (3.81, 2.12, 38.95 ppm): 5 chemical-shift based assignments, quality = 0.997, support = 4.47, residual support = 67.6: O HA GLU- 100 - HG3 GLU- 100 3.18 +/- 0.39 68.140% * 98.8310% (1.00 4.47 67.62) = 99.959% kept HA LYS+ 38 - HG3 GLU- 100 3.94 +/- 1.15 31.858% * 0.0877% (0.20 0.02 0.02) = 0.041% HA VAL 83 - HG3 GLU- 100 19.49 +/- 0.73 0.002% * 0.4432% (1.00 0.02 0.02) = 0.000% HD2 PRO 58 - HG3 GLU- 100 26.21 +/- 0.46 0.000% * 0.4393% (0.99 0.02 0.02) = 0.000% HB2 CYS 53 - HG3 GLU- 100 28.82 +/- 0.48 0.000% * 0.1987% (0.45 0.02 0.02) = 0.000% Distance limit 3.49 A violated in 0 structures by 0.02 A, kept. Peak 3106 (10.11, 2.12, 38.95 ppm): 1 chemical-shift based assignment, quality = 0.965, support = 4.33, residual support = 67.6: HN GLU- 100 - HG3 GLU- 100 2.80 +/- 0.34 100.000% *100.0000% (0.97 4.33 67.62) = 100.000% kept Distance limit 4.07 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 = 6.5, residual support = 67.6: HN GLU- 100 - HG2 GLU- 100 3.41 +/- 0.44 100.000% *100.0000% (0.84 6.50 67.62) = 100.000% kept Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 3108 (7.76, 1.81, 34.65 ppm): 8 chemical-shift based assignments, quality = 0.998, support = 4.64, residual support = 158.4: O HN LYS+ 102 - QB LYS+ 102 2.57 +/- 0.09 99.322% * 98.4421% (1.00 4.64 158.45) = 99.999% kept HN LYS+ 102 - HB VAL 41 7.36 +/- 1.64 0.371% * 0.1906% (0.45 0.02 0.02) = 0.001% HN THR 39 - HB VAL 41 7.45 +/- 0.79 0.213% * 0.1159% (0.27 0.02 0.02) = 0.000% HN GLU- 36 - HB VAL 41 9.69 +/- 0.84 0.040% * 0.1844% (0.43 0.02 0.02) = 0.000% HN THR 39 - QB LYS+ 102 10.69 +/- 1.16 0.023% * 0.2579% (0.61 0.02 0.02) = 0.000% HN GLU- 36 - QB LYS+ 102 12.28 +/- 1.11 0.010% * 0.4104% (0.97 0.02 0.02) = 0.000% HD1 TRP 87 - HB VAL 41 11.04 +/- 0.59 0.017% * 0.1236% (0.29 0.02 0.02) = 0.000% HD1 TRP 87 - QB LYS+ 102 13.46 +/- 0.45 0.005% * 0.2751% (0.65 0.02 0.02) = 0.000% Distance limit 3.23 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 = 5.45, residual support = 22.5: HN ILE 103 - QB LYS+ 102 3.21 +/- 0.33 99.642% * 98.9451% (1.00 5.45 22.54) = 99.999% kept HN ILE 103 - HB VAL 41 8.92 +/- 1.34 0.331% * 0.1631% (0.45 0.02 0.02) = 0.001% HN GLN 90 - QB LYS+ 102 18.07 +/- 0.57 0.003% * 0.3435% (0.95 0.02 0.02) = 0.000% HN GLN 90 - HB VAL 41 16.30 +/- 0.69 0.007% * 0.1543% (0.43 0.02 0.02) = 0.000% HN GLY 109 - QB LYS+ 102 17.14 +/- 0.59 0.005% * 0.1910% (0.53 0.02 0.02) = 0.000% HN GLY 109 - HB VAL 41 16.91 +/- 1.07 0.006% * 0.0858% (0.24 0.02 0.02) = 0.000% HN SER 82 - QB LYS+ 102 20.14 +/- 0.53 0.002% * 0.0808% (0.22 0.02 0.02) = 0.000% HN SER 82 - HB VAL 41 17.73 +/- 0.49 0.004% * 0.0363% (0.10 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3110 (7.78, 1.45, 25.01 ppm): 5 chemical-shift based assignments, quality = 0.726, support = 4.41, residual support = 158.4: HN LYS+ 102 - HG2 LYS+ 102 3.52 +/- 0.33 98.458% * 99.2098% (0.73 4.41 158.45) = 99.996% kept HN ASP- 105 - HG2 LYS+ 102 9.09 +/- 1.46 1.400% * 0.2327% (0.38 0.02 0.02) = 0.003% HN GLU- 36 - HG2 LYS+ 102 13.26 +/- 1.63 0.046% * 0.3262% (0.53 0.02 0.02) = 0.000% HN THR 39 - HG2 LYS+ 102 12.11 +/- 1.32 0.080% * 0.1086% (0.18 0.02 0.02) = 0.000% HD1 TRP 87 - HG2 LYS+ 102 15.37 +/- 0.67 0.016% * 0.1227% (0.20 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.01 A, kept. Peak 3111 (3.95, 4.28, 62.30 ppm): 20 chemical-shift based assignments, quality = 0.588, support = 0.0183, residual support = 0.0183: HB THR 94 - HA ILE 103 12.65 +/- 0.21 19.722% * 8.0503% (0.76 0.02 0.02) = 29.327% kept HA LYS+ 121 - HA ILE 103 13.59 +/- 0.63 13.352% * 7.2359% (0.69 0.02 0.02) = 17.846% kept HA2 GLY 16 - HA THR 39 12.86 +/- 1.78 22.135% * 3.1212% (0.30 0.02 0.02) = 12.762% kept T QB SER 85 - HA ILE 103 15.37 +/- 0.30 6.183% * 9.4472% (0.90 0.02 0.02) = 10.790% kept T QB SER 117 - HA ILE 103 13.98 +/- 0.48 10.773% * 3.5932% (0.34 0.02 0.02) = 7.151% kept HA ALA 120 - HA ILE 103 17.06 +/- 0.59 3.368% * 10.4407% (0.99 0.02 0.02) = 6.496% kept HA LYS+ 65 - HA THR 39 14.68 +/- 0.86 8.310% * 2.9069% (0.28 0.02 0.02) = 4.462% kept HA LYS+ 121 - HA THR 39 15.61 +/- 0.48 5.712% * 2.3906% (0.23 0.02 0.02) = 2.522% kept HA LYS+ 65 - HA ILE 103 20.01 +/- 0.58 1.261% * 8.7987% (0.84 0.02 0.02) = 2.050% HA ALA 120 - HA THR 39 17.47 +/- 0.70 2.960% * 3.4494% (0.33 0.02 0.02) = 1.886% HA2 GLY 16 - HA ILE 103 20.74 +/- 1.27 1.024% * 9.4472% (0.90 0.02 0.02) = 1.787% T QB SER 48 - HA ILE 103 22.77 +/- 0.27 0.579% * 9.1375% (0.87 0.02 0.02) = 0.977% HB THR 94 - HA THR 39 20.44 +/- 0.27 1.108% * 2.6597% (0.25 0.02 0.02) = 0.544% T QB SER 117 - HA THR 39 18.94 +/- 0.36 1.752% * 1.1871% (0.11 0.02 0.02) = 0.384% T QB SER 85 - HA THR 39 22.88 +/- 0.37 0.569% * 3.1212% (0.30 0.02 0.02) = 0.328% T HA2 GLY 51 - HA ILE 103 26.85 +/- 0.21 0.216% * 6.3892% (0.61 0.02 0.02) = 0.254% T HD2 PRO 52 - HA ILE 103 23.32 +/- 0.42 0.509% * 2.6267% (0.25 0.02 0.02) = 0.247% T QB SER 48 - HA THR 39 26.57 +/- 0.24 0.229% * 3.0188% (0.29 0.02 0.02) = 0.128% T HA2 GLY 51 - HA THR 39 31.29 +/- 0.36 0.086% * 2.1109% (0.20 0.02 0.02) = 0.033% T HD2 PRO 52 - HA THR 39 28.52 +/- 0.51 0.152% * 0.8678% (0.08 0.02 0.02) = 0.024% Distance limit 3.19 A violated in 20 structures by 6.61 A, eliminated. Peak unassigned. Peak 3113 (9.38, 4.28, 62.30 ppm): 4 chemical-shift based assignments, quality = 0.923, support = 6.94, residual support = 37.4: O HN LEU 104 - HA ILE 103 2.20 +/- 0.01 99.972% * 99.6542% (0.92 6.94 37.37) = 100.000% kept HN PHE 72 - HA THR 39 9.32 +/- 0.50 0.018% * 0.0623% (0.20 0.02 0.02) = 0.000% HN LEU 104 - HA THR 39 10.70 +/- 0.47 0.008% * 0.0948% (0.30 0.02 0.02) = 0.000% HN PHE 72 - HA ILE 103 14.03 +/- 0.28 0.001% * 0.1886% (0.61 0.02 0.02) = 0.000% Distance limit 2.84 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 = 0.357, support = 3.33, residual support = 32.4: O HN THR 39 - HA THR 39 2.90 +/- 0.02 95.404% * 30.0914% (0.33 3.29 33.37) = 90.817% kept HN LYS+ 102 - HA ILE 103 4.86 +/- 0.14 4.316% * 67.2493% (0.65 3.72 22.54) = 9.181% kept HN GLU- 36 - HA THR 39 8.45 +/- 0.14 0.155% * 0.1542% (0.28 0.02 0.02) = 0.001% HD1 TRP 87 - HA ILE 103 11.23 +/- 0.38 0.029% * 0.5575% (1.00 0.02 0.10) = 0.001% HN THR 39 - HA ILE 103 12.21 +/- 0.45 0.018% * 0.5538% (0.99 0.02 0.02) = 0.000% HN LYS+ 102 - HA THR 39 10.06 +/- 0.73 0.061% * 0.1194% (0.21 0.02 0.02) = 0.000% HN GLU- 36 - HA ILE 103 14.49 +/- 0.39 0.006% * 0.4667% (0.84 0.02 0.02) = 0.000% HN TRP 27 - HA ILE 103 16.44 +/- 0.46 0.003% * 0.2720% (0.49 0.02 0.02) = 0.000% HN ALA 91 - HA ILE 103 16.99 +/- 0.59 0.002% * 0.1106% (0.20 0.02 0.02) = 0.000% HD1 TRP 87 - HA THR 39 18.60 +/- 0.39 0.001% * 0.1842% (0.33 0.02 0.02) = 0.000% HN TRP 27 - HA THR 39 17.33 +/- 0.45 0.002% * 0.0898% (0.16 0.02 0.02) = 0.000% HN ALA 61 - HA ILE 103 17.86 +/- 0.30 0.002% * 0.0862% (0.15 0.02 0.02) = 0.000% HN ALA 61 - HA THR 39 17.85 +/- 0.43 0.002% * 0.0285% (0.05 0.02 0.02) = 0.000% HN ALA 91 - HA THR 39 25.53 +/- 0.48 0.000% * 0.0365% (0.07 0.02 0.02) = 0.000% Distance limit 3.35 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 = 24.0: T QD1 LEU 98 - HA ILE 103 2.48 +/- 0.48 99.955% * 98.0797% (0.41 3.64 23.98) = 100.000% kept QD1 LEU 98 - HA THR 39 10.44 +/- 0.33 0.031% * 0.1782% (0.14 0.02 0.02) = 0.000% QG2 ILE 19 - HA ILE 103 14.86 +/- 0.25 0.004% * 1.3094% (1.00 0.02 0.02) = 0.000% QG2 ILE 19 - HA THR 39 12.33 +/- 0.34 0.011% * 0.4326% (0.33 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 0 structures by 0.00 A, kept. Peak 3116 (7.78, 0.98, 18.17 ppm): 5 chemical-shift based assignments, quality = 0.375, support = 2.91, residual support = 5.31: HN ASP- 105 - QG2 ILE 103 2.68 +/- 0.25 99.333% * 97.1128% (0.38 2.91 5.31) = 99.992% kept HN LYS+ 102 - QG2 ILE 103 6.40 +/- 0.14 0.605% * 1.2899% (0.73 0.02 22.54) = 0.008% HD1 TRP 87 - QG2 ILE 103 9.81 +/- 0.47 0.049% * 0.3515% (0.20 0.02 0.10) = 0.000% HN GLU- 36 - QG2 ILE 103 14.81 +/- 0.35 0.004% * 0.9346% (0.53 0.02 0.02) = 0.000% HN THR 39 - QG2 ILE 103 12.77 +/- 0.41 0.009% * 0.3111% (0.18 0.02 0.02) = 0.000% Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3117 (9.39, 0.98, 18.17 ppm): 2 chemical-shift based assignments, quality = 0.897, support = 6.66, residual support = 37.4: HN LEU 104 - QG2 ILE 103 3.27 +/- 0.10 99.979% * 99.9414% (0.90 6.66 37.37) = 100.000% kept HN PHE 72 - QG2 ILE 103 13.46 +/- 0.39 0.021% * 0.0586% (0.18 0.02 0.02) = 0.000% Distance limit 3.48 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 = 6.73, residual support = 138.0: O HN ILE 103 - HB ILE 103 2.09 +/- 0.06 99.998% * 99.4992% (1.00 6.73 137.99) = 100.000% kept HN GLN 90 - HB ILE 103 15.38 +/- 0.51 0.001% * 0.2795% (0.95 0.02 0.02) = 0.000% HN GLY 109 - HB ILE 103 14.21 +/- 0.62 0.001% * 0.1555% (0.53 0.02 0.02) = 0.000% HN SER 82 - HB ILE 103 19.02 +/- 0.47 0.000% * 0.0658% (0.22 0.02 0.02) = 0.000% Distance limit 3.11 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 = 138.0: O T HA ILE 103 - HG12 ILE 103 2.40 +/- 0.22 99.735% * 93.3707% (0.20 5.98 137.99) = 99.997% kept HA LEU 104 - HG12 ILE 103 6.60 +/- 0.18 0.242% * 0.9572% (0.61 0.02 37.37) = 0.002% HA ASP- 86 - HG12 ILE 103 11.33 +/- 0.44 0.011% * 1.2498% (0.80 0.02 0.02) = 0.000% HA ASP- 44 - HG12 ILE 103 11.70 +/- 0.63 0.008% * 0.5149% (0.33 0.02 0.02) = 0.000% HA SER 85 - HG12 ILE 103 13.61 +/- 0.26 0.003% * 0.4273% (0.27 0.02 0.02) = 0.000% HB THR 77 - HG12 ILE 103 17.92 +/- 0.47 0.001% * 0.4273% (0.27 0.02 0.02) = 0.000% HA GLU- 14 - HG12 ILE 103 24.77 +/- 1.40 0.000% * 1.2498% (0.80 0.02 0.02) = 0.000% HA ALA 12 - HG12 ILE 103 29.07 +/- 1.55 0.000% * 1.2415% (0.79 0.02 0.02) = 0.000% HA MET 11 - HG12 ILE 103 30.97 +/- 2.18 0.000% * 0.5616% (0.36 0.02 0.02) = 0.000% Distance limit 3.82 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 = 6.9, residual support = 138.0: HN ILE 103 - HG12 ILE 103 3.00 +/- 0.22 99.973% * 99.5114% (0.80 6.90 137.99) = 100.000% kept HN GLN 90 - HG12 ILE 103 14.02 +/- 0.48 0.011% * 0.2727% (0.76 0.02 0.02) = 0.000% HN GLY 109 - HG12 ILE 103 13.75 +/- 0.65 0.013% * 0.1517% (0.42 0.02 0.02) = 0.000% HN SER 82 - HG12 ILE 103 17.03 +/- 0.38 0.003% * 0.0642% (0.18 0.02 0.02) = 0.000% Distance limit 3.38 A violated in 0 structures by 0.01 A, kept. Peak 3121 (1.18, 1.82, 28.60 ppm): 6 chemical-shift based assignments, quality = 0.581, support = 4.3, residual support = 138.0: O T HG13 ILE 103 - HG12 ILE 103 1.75 +/- 0.00 99.989% * 98.4069% (0.58 4.30 137.99) = 100.000% kept QG2 THR 94 - HG12 ILE 103 8.38 +/- 0.39 0.009% * 0.4818% (0.61 0.02 0.02) = 0.000% QG2 VAL 107 - HG12 ILE 103 11.03 +/- 0.41 0.002% * 0.1753% (0.22 0.02 0.02) = 0.000% T HB3 LEU 71 - HG12 ILE 103 13.50 +/- 0.54 0.000% * 0.1946% (0.25 0.02 0.02) = 0.000% HB3 LYS+ 112 - HG12 ILE 103 21.40 +/- 0.55 0.000% * 0.5048% (0.64 0.02 0.02) = 0.000% HD2 LYS+ 112 - HG12 ILE 103 22.69 +/- 0.74 0.000% * 0.2366% (0.30 0.02 0.02) = 0.000% Distance limit 2.60 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 = 0.467, support = 4.75, residual support = 138.0: O T QD1 ILE 103 - HG12 ILE 103 2.14 +/- 0.01 90.867% * 29.4456% (0.39 4.61 137.99) = 81.015% kept O T QG2 ILE 103 - HG12 ILE 103 3.16 +/- 0.13 9.027% * 69.4550% (0.80 5.31 137.99) = 18.984% kept QD2 LEU 40 - HG12 ILE 103 6.91 +/- 0.70 0.099% * 0.2480% (0.76 0.02 0.02) = 0.001% QD1 LEU 67 - HG12 ILE 103 12.85 +/- 1.25 0.002% * 0.2531% (0.77 0.02 0.02) = 0.000% T QD2 LEU 71 - HG12 ILE 103 13.51 +/- 0.40 0.001% * 0.1590% (0.49 0.02 0.02) = 0.000% HB VAL 75 - HG12 ILE 103 13.04 +/- 0.49 0.002% * 0.0984% (0.30 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG12 ILE 103 17.99 +/- 0.59 0.000% * 0.2599% (0.79 0.02 0.02) = 0.000% QG2 ILE 119 - HG12 ILE 103 15.46 +/- 0.64 0.001% * 0.0809% (0.25 0.02 0.02) = 0.000% Distance limit 2.80 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 = 4.58, residual support = 24.0: QD1 LEU 98 - HG12 ILE 103 1.93 +/- 0.21 99.999% * 99.6860% (0.72 4.58 23.98) = 100.000% kept QG2 ILE 19 - HG12 ILE 103 14.79 +/- 0.44 0.001% * 0.3140% (0.52 0.02 0.02) = 0.000% Distance limit 3.73 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 = 0.749, support = 4.05, residual support = 138.0: O QD1 ILE 103 - HG13 ILE 103 2.14 +/- 0.01 61.908% * 79.5997% (0.84 3.97 137.99) = 86.920% kept O QG2 ILE 103 - HG13 ILE 103 2.34 +/- 0.19 38.090% * 19.4683% (0.18 4.63 137.99) = 13.080% kept QD2 LEU 71 - HG13 ILE 103 13.73 +/- 0.57 0.001% * 0.3488% (0.73 0.02 0.02) = 0.000% QG2 ILE 119 - HG13 ILE 103 14.64 +/- 0.58 0.001% * 0.4635% (0.97 0.02 0.02) = 0.000% HG3 LYS+ 74 - HG13 ILE 103 17.32 +/- 0.49 0.000% * 0.1198% (0.25 0.02 0.02) = 0.000% Distance limit 2.61 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 = 2.23, residual support = 24.0: QD1 LEU 98 - HG13 ILE 103 2.21 +/- 0.41 99.998% * 99.3582% (0.90 2.23 23.98) = 100.000% kept QG2 ILE 19 - HG13 ILE 103 14.81 +/- 0.45 0.002% * 0.6418% (0.65 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.0195, residual support = 0.0195: HD1 TRP 27 - QD1 ILE 103 10.29 +/- 0.37 54.124% * 17.5479% (0.45 0.02 0.02) = 47.644% kept HE21 GLN 30 - QD1 ILE 103 12.48 +/- 0.74 17.161% * 30.1124% (0.77 0.02 0.02) = 25.923% kept QD PHE 59 - QD1 ILE 103 11.66 +/- 1.00 27.380% * 17.5479% (0.45 0.02 0.02) = 24.102% kept HH2 TRP 49 - QD1 ILE 103 19.14 +/- 0.90 1.335% * 34.7918% (0.89 0.02 0.02) = 2.330% Distance limit 4.05 A violated in 20 structures by 5.22 A, eliminated. Peak unassigned. Peak 3127 (7.70, 0.96, 13.94 ppm): 6 chemical-shift based assignments, quality = 0.527, support = 0.129, residual support = 0.101: HE3 TRP 87 - QD1 ILE 103 3.51 +/- 0.57 98.835% * 21.4829% (0.52 0.12 0.10) = 96.930% kept HN TRP 87 - QD1 ILE 103 7.70 +/- 0.55 1.016% * 65.8804% (0.67 0.30 0.10) = 3.055% kept HN ALA 91 - QD1 ILE 103 11.93 +/- 0.73 0.088% * 1.3690% (0.21 0.02 0.02) = 0.006% HD21 ASN 69 - QD1 ILE 103 16.09 +/- 1.28 0.022% * 4.2239% (0.63 0.02 0.02) = 0.004% HN GLN 17 - QD1 ILE 103 17.69 +/- 1.20 0.013% * 5.3340% (0.80 0.02 0.02) = 0.003% HN ALA 61 - QD1 ILE 103 15.73 +/- 1.01 0.026% * 1.7097% (0.26 0.02 0.02) = 0.002% Distance limit 3.69 A violated in 6 structures by 0.17 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 = 5.68, residual support = 138.0: HN ILE 103 - QD1 ILE 103 3.42 +/- 0.59 99.579% * 99.4071% (0.92 5.68 137.99) = 99.999% kept HN GLN 90 - QD1 ILE 103 10.83 +/- 0.56 0.156% * 0.3309% (0.87 0.02 0.02) = 0.001% HN GLY 109 - QD1 ILE 103 10.45 +/- 1.00 0.235% * 0.1841% (0.49 0.02 0.02) = 0.000% HN SER 82 - QD1 ILE 103 13.86 +/- 0.45 0.030% * 0.0779% (0.21 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 1 structures by 0.03 A, kept. Peak 3129 (4.29, 1.16, 28.60 ppm): 12 chemical-shift based assignments, quality = 0.726, support = 5.4, residual support = 138.0: O HA ILE 103 - HG13 ILE 103 2.78 +/- 0.44 99.255% * 96.6837% (0.73 5.40 137.99) = 99.999% kept HA LEU 104 - HG13 ILE 103 6.61 +/- 0.33 0.639% * 0.1372% (0.28 0.02 37.37) = 0.001% HA ASP- 44 - HG13 ILE 103 10.70 +/- 0.45 0.043% * 0.4424% (0.90 0.02 0.02) = 0.000% HA ASP- 86 - HG13 ILE 103 11.31 +/- 0.50 0.036% * 0.3582% (0.73 0.02 0.02) = 0.000% HA SER 85 - HG13 ILE 103 13.12 +/- 0.43 0.015% * 0.4120% (0.84 0.02 0.02) = 0.000% HB THR 77 - HG13 ILE 103 17.03 +/- 0.38 0.003% * 0.4120% (0.84 0.02 0.02) = 0.000% HA THR 39 - HG13 ILE 103 14.14 +/- 0.57 0.008% * 0.1372% (0.28 0.02 0.02) = 0.000% HA GLU- 79 - HG13 ILE 103 19.68 +/- 0.51 0.001% * 0.1683% (0.34 0.02 0.02) = 0.000% HA GLU- 14 - HG13 ILE 103 24.85 +/- 1.34 0.000% * 0.3191% (0.65 0.02 0.02) = 0.000% HA ALA 12 - HG13 ILE 103 29.33 +/- 1.36 0.000% * 0.3770% (0.76 0.02 0.02) = 0.000% HA MET 11 - HG13 ILE 103 31.34 +/- 1.87 0.000% * 0.4554% (0.92 0.02 0.02) = 0.000% HA1 GLY 51 - HG13 ILE 103 24.50 +/- 0.32 0.000% * 0.0976% (0.20 0.02 0.02) = 0.000% Distance limit 3.66 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 = 138.0: HN ILE 103 - HG13 ILE 103 4.03 +/- 0.10 99.754% * 99.4588% (1.00 6.23 137.99) = 99.999% kept HN GLN 90 - HG13 ILE 103 13.03 +/- 0.47 0.092% * 0.3021% (0.95 0.02 0.02) = 0.000% HN GLY 109 - HG13 ILE 103 12.30 +/- 0.64 0.135% * 0.1680% (0.53 0.02 0.02) = 0.000% HN SER 82 - HG13 ILE 103 16.90 +/- 0.46 0.019% * 0.0711% (0.22 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.07 A, kept. Peak 3131 (8.60, 0.98, 18.17 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 6.3, residual support = 138.0: HN ILE 103 - QG2 ILE 103 3.51 +/- 0.10 99.770% * 99.2326% (0.69 6.30 137.99) = 99.999% kept HN GLY 109 - QG2 ILE 103 10.33 +/- 0.47 0.163% * 0.4423% (0.97 0.02 0.02) = 0.001% HN GLN 90 - QG2 ILE 103 12.07 +/- 0.46 0.064% * 0.2231% (0.49 0.02 0.02) = 0.000% HE1 HIS 22 - QG2 ILE 103 19.93 +/- 1.05 0.003% * 0.1020% (0.22 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 3132 (4.62, 1.86, 38.31 ppm): 3 chemical-shift based assignments, quality = 0.375, support = 4.77, residual support = 22.5: HA LYS+ 102 - HB ILE 103 4.30 +/- 0.08 99.962% * 98.7625% (0.38 4.77 22.54) = 100.000% kept HA ALA 20 - HB ILE 103 20.49 +/- 0.42 0.009% * 1.0190% (0.92 0.02 0.02) = 0.000% HA LEU 71 - HB ILE 103 16.70 +/- 0.24 0.029% * 0.2185% (0.20 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 3 structures by 0.19 A, kept. Peak 3133 (2.98, 1.04, 43.48 ppm): 5 chemical-shift based assignments, quality = 0.821, support = 4.74, residual support = 17.5: T HB2 PHE 97 - HB2 LEU 104 3.35 +/- 0.28 95.734% * 98.7698% (0.82 4.75 17.53) = 99.994% kept QE LYS+ 99 - HB2 LEU 104 6.07 +/- 0.55 3.797% * 0.1097% (0.22 0.02 19.89) = 0.004% QE LYS+ 106 - HB2 LEU 104 8.50 +/- 0.70 0.436% * 0.3947% (0.78 0.02 0.02) = 0.002% HB3 PHE 60 - HB2 LEU 104 13.61 +/- 0.73 0.025% * 0.3196% (0.63 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 LEU 104 16.28 +/- 0.57 0.008% * 0.4063% (0.80 0.02 0.02) = 0.000% Distance limit 3.88 A violated in 0 structures by 0.00 A, kept. Peak 3134 (7.80, 1.04, 43.48 ppm): 2 chemical-shift based assignments, quality = 0.821, support = 6.55, residual support = 35.6: HN ASP- 105 - HB2 LEU 104 2.76 +/- 0.15 99.998% * 99.8790% (0.82 6.55 35.59) = 100.000% kept HN ALA 88 - HB2 LEU 104 16.30 +/- 0.30 0.002% * 0.1210% (0.33 0.02 0.02) = 0.000% Distance limit 3.88 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 = 218.7: O HN LEU 104 - HB2 LEU 104 2.35 +/- 0.05 99.995% * 99.3465% (0.36 7.38 218.67) = 100.000% kept HN PHE 72 - HB2 LEU 104 12.43 +/- 0.31 0.005% * 0.6535% (0.87 0.02 0.02) = 0.000% Distance limit 3.54 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 = 6.84, residual support = 218.7: O HN LEU 104 - HB3 LEU 104 3.54 +/- 0.02 99.969% * 99.8083% (0.71 6.84 218.67) = 100.000% kept HN PHE 72 - HB3 LEU 104 13.65 +/- 0.34 0.031% * 0.1917% (0.46 0.02 0.02) = 0.000% Distance limit 3.95 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 = 7.4, residual support = 218.7: HN LEU 104 - HG LEU 104 2.75 +/- 0.23 99.988% * 99.8228% (0.92 7.40 218.67) = 100.000% kept HN PHE 72 - HG LEU 104 12.51 +/- 0.50 0.012% * 0.1772% (0.61 0.02 0.02) = 0.000% Distance limit 3.45 A violated in 0 structures by 0.00 A, kept. Peak 3138 (8.33, 1.53, 26.82 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 1.5, residual support = 19.9: HN LYS+ 99 - HG LEU 104 2.97 +/- 0.35 99.278% * 96.3289% (0.98 1.50 19.89) = 99.990% kept HE1 HIS 122 - HG LEU 104 9.50 +/- 3.68 0.714% * 1.3074% (1.00 0.02 0.02) = 0.010% HN GLN 30 - HG LEU 104 15.49 +/- 0.66 0.006% * 0.5875% (0.45 0.02 0.02) = 0.000% HN ASP- 86 - HG LEU 104 18.08 +/- 0.45 0.002% * 0.4918% (0.38 0.02 0.02) = 0.000% HN GLU- 14 - HG LEU 104 21.95 +/- 1.57 0.001% * 1.2844% (0.98 0.02 0.02) = 0.000% Distance limit 4.10 A violated in 0 structures by 0.00 A, kept. Peak 3140 (9.36, 0.60, 26.08 ppm): 6 chemical-shift based assignments, quality = 0.387, support = 6.73, residual support = 210.8: HN LEU 104 - QD1 LEU 104 4.05 +/- 0.06 84.242% * 77.6435% (0.40 6.84 218.67) = 95.771% kept HN PHE 72 - QD1 LEU 73 5.53 +/- 0.19 13.343% * 21.6204% (0.18 4.26 32.09) = 4.224% kept HN PHE 72 - QD1 LEU 104 10.60 +/- 0.30 0.264% * 0.5510% (0.96 0.02 0.02) = 0.002% HN PHE 72 - QD1 LEU 63 8.24 +/- 0.54 1.322% * 0.1015% (0.18 0.02 18.73) = 0.002% HN LEU 104 - QD1 LEU 63 9.40 +/- 0.38 0.558% * 0.0418% (0.07 0.02 0.02) = 0.000% HN LEU 104 - QD1 LEU 73 10.61 +/- 0.52 0.271% * 0.0418% (0.07 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.03 A, kept. Peak 3141 (1.75, 0.60, 26.08 ppm): 12 chemical-shift based assignments, quality = 0.397, support = 3.43, residual support = 19.9: T HB2 LYS+ 99 - QD1 LEU 104 2.07 +/- 0.23 99.614% * 97.1095% (0.40 3.43 19.89) = 99.999% kept HB VAL 43 - QD1 LEU 73 5.88 +/- 0.53 0.323% * 0.1335% (0.09 0.02 8.22) = 0.000% T HB VAL 43 - QD1 LEU 104 10.46 +/- 0.29 0.008% * 0.7248% (0.51 0.02 0.02) = 0.000% HB VAL 43 - QD1 LEU 63 8.32 +/- 0.51 0.027% * 0.1335% (0.09 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 73 10.61 +/- 0.56 0.008% * 0.1137% (0.08 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QD1 LEU 73 10.49 +/- 0.67 0.008% * 0.1043% (0.07 0.02 0.02) = 0.000% T HB2 LYS+ 99 - QD1 LEU 63 10.44 +/- 0.81 0.007% * 0.1043% (0.07 0.02 0.02) = 0.000% T HB ILE 89 - QD1 LEU 104 15.62 +/- 0.25 0.001% * 0.6176% (0.43 0.02 0.02) = 0.000% HB ILE 89 - QD1 LEU 63 12.67 +/- 0.40 0.002% * 0.1137% (0.08 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 73 13.00 +/- 0.38 0.002% * 0.1137% (0.08 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 104 20.23 +/- 0.74 0.000% * 0.6176% (0.43 0.02 0.02) = 0.000% QD LYS+ 81 - QD1 LEU 63 16.91 +/- 0.84 0.000% * 0.1137% (0.08 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.00 A, kept. Peak 3142 (1.76, 0.73, 22.45 ppm): 12 chemical-shift based assignments, quality = 0.897, support = 2.11, residual support = 19.9: HB2 LYS+ 99 - QD2 LEU 104 2.39 +/- 0.44 93.072% * 97.1635% (0.90 2.11 19.89) = 99.996% kept HB2 LYS+ 99 - QG1 VAL 41 4.58 +/- 0.64 5.058% * 0.0494% (0.05 0.02 0.02) = 0.003% HB3 GLN 17 - QG2 VAL 18 5.10 +/- 0.52 1.622% * 0.0393% (0.04 0.02 51.09) = 0.001% T HB VAL 43 - QD2 LEU 104 10.40 +/- 0.46 0.022% * 0.9894% (0.97 0.02 0.02) = 0.000% T HB VAL 43 - QG1 VAL 41 7.35 +/- 0.44 0.167% * 0.0531% (0.05 0.02 1.83) = 0.000% T HB VAL 43 - QG2 VAL 18 9.19 +/- 0.56 0.046% * 0.1520% (0.15 0.02 0.02) = 0.000% HB2 LYS+ 99 - QG2 VAL 18 14.14 +/- 0.81 0.004% * 0.1413% (0.14 0.02 0.02) = 0.000% QD LYS+ 81 - QD2 LEU 104 19.67 +/- 0.95 0.000% * 0.9464% (0.92 0.02 0.02) = 0.000% QD LYS+ 81 - QG2 VAL 18 15.26 +/- 0.89 0.002% * 0.1454% (0.14 0.02 0.02) = 0.000% HB3 GLN 17 - QD2 LEU 104 18.15 +/- 0.59 0.001% * 0.2556% (0.25 0.02 0.02) = 0.000% QD LYS+ 81 - QG1 VAL 41 16.67 +/- 0.58 0.001% * 0.0508% (0.05 0.02 0.02) = 0.000% HB3 GLN 17 - QG1 VAL 41 13.56 +/- 0.56 0.004% * 0.0137% (0.01 0.02 0.02) = 0.000% Distance limit 2.83 A violated in 0 structures by 0.02 A, kept. Peak 3144 (1.87, 2.23, 47.73 ppm): 13 chemical-shift based assignments, quality = 0.723, support = 3.0, residual support = 39.8: O T HB3 ASP- 105 - HB2 ASP- 105 1.75 +/- 0.00 99.834% * 93.0868% (0.72 3.00 39.79) = 99.999% kept QB LYS+ 106 - HB2 ASP- 105 5.17 +/- 0.21 0.156% * 0.7960% (0.93 0.02 20.40) = 0.001% HB ILE 103 - HB2 ASP- 105 8.39 +/- 0.22 0.008% * 0.5578% (0.65 0.02 5.31) = 0.000% HB ILE 56 - HB2 ASP- 105 14.58 +/- 0.53 0.000% * 0.7044% (0.82 0.02 0.02) = 0.000% HG3 PRO 68 - HB2 ASP- 105 17.55 +/- 1.81 0.000% * 0.5253% (0.61 0.02 0.02) = 0.000% HB3 LYS+ 38 - HB2 ASP- 105 17.25 +/- 0.59 0.000% * 0.5897% (0.69 0.02 0.02) = 0.000% QB LYS+ 33 - HB2 ASP- 105 18.30 +/- 0.37 0.000% * 0.7044% (0.82 0.02 0.02) = 0.000% T HB2 MET 92 - HB2 ASP- 105 16.21 +/- 0.63 0.000% * 0.3048% (0.36 0.02 0.02) = 0.000% HB3 GLN 90 - HB2 ASP- 105 18.96 +/- 0.71 0.000% * 0.7496% (0.87 0.02 0.02) = 0.000% HB3 GLN 30 - HB2 ASP- 105 17.88 +/- 0.45 0.000% * 0.4272% (0.50 0.02 0.02) = 0.000% QB LYS+ 81 - HB2 ASP- 105 20.53 +/- 0.44 0.000% * 0.7837% (0.91 0.02 0.02) = 0.000% HB3 PRO 58 - HB2 ASP- 105 16.14 +/- 0.48 0.000% * 0.1808% (0.21 0.02 0.02) = 0.000% HG2 ARG+ 54 - HB2 ASP- 105 23.21 +/- 0.84 0.000% * 0.5897% (0.69 0.02 0.02) = 0.000% Distance limit 2.53 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 = 1.5, residual support = 5.42: T QG2 THR 118 - HB2 ASP- 105 2.87 +/- 0.33 100.000% *100.0000% (0.54 1.50 5.42) = 100.000% kept Distance limit 3.31 A violated in 0 structures by 0.00 A, kept. Peak 3146 (0.25, 1.86, 47.73 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 1.5, residual support = 5.42: T QG2 THR 118 - HB3 ASP- 105 3.09 +/- 0.21 100.000% *100.0000% (0.57 1.50 5.42) = 100.000% kept Distance limit 3.53 A violated in 0 structures by 0.00 A, kept. Peak 3147 (2.98, 2.23, 47.73 ppm): 5 chemical-shift based assignments, quality = 0.895, support = 4.75, residual support = 60.9: HB2 PHE 97 - HB2 ASP- 105 3.57 +/- 0.15 97.219% * 98.7717% (0.89 4.75 60.90) = 99.989% kept QE LYS+ 106 - HB2 ASP- 105 6.62 +/- 0.36 2.554% * 0.3941% (0.85 0.02 20.40) = 0.010% HB3 PHE 60 - HB2 ASP- 105 12.22 +/- 0.87 0.067% * 0.3191% (0.69 0.02 0.02) = 0.000% QE LYS+ 99 - HB2 ASP- 105 10.56 +/- 0.59 0.155% * 0.1096% (0.24 0.02 0.02) = 0.000% HB3 TRP 27 - HB2 ASP- 105 18.51 +/- 0.51 0.005% * 0.4056% (0.87 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 3148 (3.00, 1.86, 47.73 ppm): 7 chemical-shift based assignments, quality = 0.867, support = 3.83, residual support = 60.9: T HB2 PHE 97 - HB3 ASP- 105 2.15 +/- 0.21 99.878% * 98.2355% (0.87 3.83 60.90) = 100.000% kept T QE LYS+ 106 - HB3 ASP- 105 7.14 +/- 0.33 0.085% * 0.2433% (0.41 0.02 20.40) = 0.000% QE LYS+ 99 - HB3 ASP- 105 9.25 +/- 0.68 0.022% * 0.4298% (0.73 0.02 0.02) = 0.000% QE LYS+ 102 - HB3 ASP- 105 10.81 +/- 0.78 0.008% * 0.1476% (0.25 0.02 0.02) = 0.000% HB3 PHE 60 - HB3 ASP- 105 11.49 +/- 0.92 0.005% * 0.1476% (0.25 0.02 0.02) = 0.000% HB3 TRP 27 - HB3 ASP- 105 17.31 +/- 0.48 0.000% * 0.5308% (0.90 0.02 0.02) = 0.000% QE LYS+ 38 - HB3 ASP- 105 16.96 +/- 0.52 0.001% * 0.2654% (0.45 0.02 0.02) = 0.000% Distance limit 3.99 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 = 3.0, residual support = 39.8: O T HA ASP- 105 - HB3 ASP- 105 3.04 +/- 0.02 99.998% * 99.0793% (0.87 3.00 39.79) = 100.000% kept HA LEU 80 - HB3 ASP- 105 21.18 +/- 0.82 0.001% * 0.3414% (0.45 0.02 0.02) = 0.000% HB THR 23 - HB3 ASP- 105 23.81 +/- 0.58 0.000% * 0.4619% (0.61 0.02 0.02) = 0.000% HA THR 23 - HB3 ASP- 105 22.68 +/- 0.47 0.001% * 0.1175% (0.15 0.02 0.02) = 0.000% Distance limit 3.55 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 = 4.39, residual support = 39.8: O HN ASP- 105 - HB3 ASP- 105 2.99 +/- 0.10 99.995% * 99.8196% (0.95 4.39 39.79) = 100.000% kept HN ALA 88 - HB3 ASP- 105 15.60 +/- 0.39 0.005% * 0.1804% (0.38 0.02 0.02) = 0.000% Distance limit 3.99 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 = 3.61, residual support = 20.4: HN LYS+ 106 - HB3 ASP- 105 3.60 +/- 0.18 99.419% * 99.5138% (0.18 3.61 20.40) = 99.997% kept HN VAL 41 - HB3 ASP- 105 8.56 +/- 0.36 0.581% * 0.4862% (0.15 0.02 0.02) = 0.003% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 3152 (7.13, 2.23, 47.73 ppm): 3 chemical-shift based assignments, quality = 0.873, support = 3.46, residual support = 60.9: QD PHE 97 - HB2 ASP- 105 3.63 +/- 0.28 99.800% * 99.3222% (0.87 3.46 60.90) = 99.999% kept HZ3 TRP 87 - HB2 ASP- 105 10.41 +/- 0.35 0.199% * 0.5394% (0.82 0.02 0.02) = 0.001% HE3 TRP 49 - HB2 ASP- 105 24.81 +/- 0.43 0.001% * 0.1384% (0.21 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 3153 (7.80, 2.23, 47.73 ppm): 2 chemical-shift based assignments, quality = 0.895, support = 4.5, residual support = 39.8: O HN ASP- 105 - HB2 ASP- 105 3.93 +/- 0.04 99.976% * 99.8242% (0.89 4.50 39.79) = 100.000% kept HN ALA 88 - HB2 ASP- 105 15.75 +/- 0.42 0.024% * 0.1758% (0.36 0.02 0.02) = 0.000% Distance limit 4.12 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 = 3.62, residual support = 20.4: HN LYS+ 106 - HB2 ASP- 105 2.55 +/- 0.11 99.974% * 99.5151% (0.17 3.62 20.40) = 100.000% kept HN VAL 41 - HB2 ASP- 105 10.17 +/- 0.32 0.026% * 0.4849% (0.15 0.02 0.02) = 0.000% Distance limit 3.46 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 = 1.15, residual support = 2.3: T HA MET 96 - HA LYS+ 106 2.45 +/- 0.18 99.991% * 99.2541% (0.87 1.15 2.30) = 100.000% kept HA PHE 72 - HA LYS+ 106 11.68 +/- 0.28 0.009% * 0.7459% (0.38 0.02 0.02) = 0.000% Distance limit 3.45 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 = 4.37, residual support = 12.9: QD PHE 97 - HA LYS+ 106 3.34 +/- 0.29 99.093% * 99.6182% (0.45 4.37 12.89) = 99.996% kept HZ3 TRP 87 - HA LYS+ 106 7.51 +/- 0.41 0.907% * 0.3818% (0.38 0.02 0.02) = 0.004% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 3157 (8.40, 5.63, 56.31 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 3.4, residual support = 12.9: HN PHE 97 - HA LYS+ 106 3.01 +/- 0.14 99.844% * 99.2344% (0.90 3.40 12.89) = 99.999% kept HN LEU 115 - HA LYS+ 106 9.25 +/- 0.43 0.136% * 0.5844% (0.90 0.02 0.02) = 0.001% HN ASP- 113 - HA LYS+ 106 12.63 +/- 0.47 0.020% * 0.1812% (0.28 0.02 0.02) = 0.000% Distance limit 3.74 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 = 5.15, residual support = 130.0: O HN LYS+ 106 - HA LYS+ 106 2.89 +/- 0.02 100.000% *100.0000% (0.61 5.15 130.04) = 100.000% kept Distance limit 3.57 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 = 4.24, residual support = 19.8: O HN VAL 107 - HA LYS+ 106 2.21 +/- 0.02 100.000% * 99.5261% (0.99 4.24 19.84) = 100.000% kept HN GLY 51 - HA LYS+ 106 19.72 +/- 0.33 0.000% * 0.4739% (1.00 0.02 0.02) = 0.000% Distance limit 2.79 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 = 5.13, residual support = 130.0: O HN LYS+ 106 - QB LYS+ 106 3.11 +/- 0.24 99.908% * 99.6574% (0.18 5.13 130.04) = 100.000% kept HN VAL 41 - QB LYS+ 106 10.28 +/- 0.40 0.092% * 0.3426% (0.15 0.02 0.02) = 0.000% Distance limit 3.56 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 = 4.27, residual support = 19.8: HN VAL 107 - QB LYS+ 106 3.21 +/- 0.11 99.997% * 99.5299% (0.99 4.27 19.84) = 100.000% kept HN GLY 51 - QB LYS+ 106 18.09 +/- 0.41 0.003% * 0.4701% (1.00 0.02 0.02) = 0.000% Distance limit 3.78 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 = 5.75, residual support = 130.0: O T HG3 LYS+ 106 - QB LYS+ 106 2.41 +/- 0.06 99.781% * 95.5925% (0.61 5.75 130.04) = 99.999% kept T QB LEU 98 - QB LYS+ 106 7.38 +/- 0.35 0.126% * 0.3977% (0.73 0.02 0.02) = 0.001% HB VAL 42 - QB LYS+ 106 10.30 +/- 0.40 0.017% * 0.4912% (0.90 0.02 0.02) = 0.000% HD3 LYS+ 121 - QB LYS+ 106 9.44 +/- 1.16 0.036% * 0.2252% (0.41 0.02 0.02) = 0.000% T HG3 LYS+ 102 - QB LYS+ 106 11.18 +/- 1.21 0.014% * 0.4386% (0.80 0.02 0.02) = 0.000% HB3 LEU 73 - QB LYS+ 106 13.99 +/- 0.47 0.003% * 0.4575% (0.84 0.02 0.02) = 0.000% HB2 LYS+ 112 - QB LYS+ 106 13.86 +/- 0.38 0.003% * 0.3977% (0.73 0.02 0.02) = 0.000% HB3 PRO 93 - QB LYS+ 106 10.57 +/- 0.43 0.015% * 0.0741% (0.14 0.02 0.02) = 0.000% HB3 LYS+ 74 - QB LYS+ 106 15.17 +/- 0.47 0.002% * 0.2456% (0.45 0.02 0.02) = 0.000% HB2 LEU 80 - QB LYS+ 106 14.26 +/- 0.93 0.002% * 0.1523% (0.28 0.02 0.02) = 0.000% T HG3 LYS+ 33 - QB LYS+ 106 18.30 +/- 0.39 0.001% * 0.5181% (0.95 0.02 0.02) = 0.000% T HG3 LYS+ 65 - QB LYS+ 106 18.87 +/- 0.65 0.000% * 0.4912% (0.90 0.02 0.02) = 0.000% QB ALA 12 - QB LYS+ 106 23.31 +/- 1.29 0.000% * 0.5181% (0.95 0.02 0.02) = 0.000% Distance limit 3.25 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 = 0.994, support = 0.0199, residual support = 0.0199: QG2 VAL 108 - QB LYS+ 106 4.03 +/- 0.58 96.577% * 32.3606% (1.00 0.02 0.02) = 96.748% kept HB2 LEU 104 - QB LYS+ 106 7.47 +/- 0.17 3.020% * 31.7904% (0.98 0.02 0.02) = 2.972% kept QD1 ILE 119 - QB LYS+ 106 10.75 +/- 0.27 0.333% * 24.7859% (0.76 0.02 0.02) = 0.256% HG3 LYS+ 112 - QB LYS+ 106 14.33 +/- 0.62 0.070% * 11.0630% (0.34 0.02 0.02) = 0.024% Distance limit 3.45 A violated in 13 structures by 0.62 A, eliminated. Peak unassigned. Peak 3164 (1.16, 1.87, 37.27 ppm): 6 chemical-shift based assignments, quality = 0.776, support = 0.02, residual support = 2.07: HG13 ILE 103 - QB LYS+ 106 4.44 +/- 0.58 35.788% * 32.4723% (1.00 0.02 0.02) = 62.228% kept QG2 THR 94 - QB LYS+ 106 4.01 +/- 0.37 56.211% * 9.0486% (0.28 0.02 0.02) = 27.235% kept QG2 VAL 107 - QB LYS+ 106 5.48 +/- 0.14 7.761% * 24.8714% (0.76 0.02 19.84) = 10.336% kept HG2 LYS+ 121 - QB LYS+ 106 10.27 +/- 0.56 0.197% * 17.1224% (0.53 0.02 0.02) = 0.181% HB3 LYS+ 112 - QB LYS+ 106 13.92 +/- 0.40 0.029% * 10.0448% (0.31 0.02 0.02) = 0.016% QB ALA 20 - QB LYS+ 106 15.57 +/- 0.47 0.015% * 6.4405% (0.20 0.02 0.02) = 0.005% Distance limit 3.62 A violated in 0 structures by 0.03 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3165 (7.32, 1.55, 25.23 ppm): 18 chemical-shift based assignments, quality = 0.133, support = 4.82, residual support = 100.8: HN LYS+ 81 - QG LYS+ 81 2.31 +/- 0.23 99.913% * 81.7736% (0.13 4.82 100.85) = 99.999% kept HE3 TRP 27 - HG2 LYS+ 33 9.26 +/- 0.30 0.027% * 2.4974% (0.98 0.02 0.02) = 0.001% HN THR 23 - QG LYS+ 81 9.27 +/- 0.53 0.029% * 0.6418% (0.25 0.02 0.02) = 0.000% QE PHE 95 - HG2 LYS+ 106 10.99 +/- 0.67 0.011% * 0.8748% (0.34 0.02 0.02) = 0.000% HE3 TRP 27 - QG LYS+ 81 12.00 +/- 0.57 0.006% * 1.1957% (0.47 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 33 13.46 +/- 0.59 0.003% * 1.3405% (0.53 0.02 0.02) = 0.000% HE3 TRP 27 - HG2 LYS+ 106 14.99 +/- 1.80 0.002% * 1.5146% (0.59 0.02 0.02) = 0.000% QE PHE 95 - QG LYS+ 81 13.83 +/- 0.39 0.003% * 0.6906% (0.27 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 106 16.90 +/- 0.67 0.001% * 1.4617% (0.57 0.02 0.02) = 0.000% QE PHE 95 - HG2 LYS+ 33 17.95 +/- 0.93 0.001% * 1.4425% (0.57 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 33 15.35 +/- 1.34 0.002% * 0.5042% (0.20 0.02 0.02) = 0.000% QD PHE 55 - QG LYS+ 81 17.80 +/- 0.64 0.001% * 1.1540% (0.45 0.02 0.02) = 0.000% HN THR 23 - HG2 LYS+ 106 20.28 +/- 1.66 0.000% * 0.8130% (0.32 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 33 20.55 +/- 0.73 0.000% * 0.7084% (0.28 0.02 0.02) = 0.000% HN LEU 67 - HG2 LYS+ 106 17.98 +/- 0.92 0.001% * 0.3058% (0.12 0.02 0.02) = 0.000% HN LYS+ 81 - HG2 LYS+ 106 19.40 +/- 1.42 0.000% * 0.4296% (0.17 0.02 0.02) = 0.000% QD PHE 55 - HG2 LYS+ 33 26.75 +/- 0.89 0.000% * 2.4102% (0.95 0.02 0.02) = 0.000% HN LEU 67 - QG LYS+ 81 23.23 +/- 0.45 0.000% * 0.2414% (0.09 0.02 0.02) = 0.000% Distance limit 3.58 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 = 0.769, residual support = 1.54: HN GLU- 79 - QG LYS+ 81 3.72 +/- 0.14 99.430% * 81.6861% (0.27 0.77 1.54) = 99.986% kept HN VAL 70 - HG2 LYS+ 33 11.03 +/- 1.54 0.206% * 3.8141% (0.49 0.02 0.02) = 0.010% HN THR 94 - HG2 LYS+ 106 11.24 +/- 1.08 0.169% * 0.9405% (0.12 0.02 0.02) = 0.002% HN THR 94 - QG LYS+ 81 10.80 +/- 0.53 0.172% * 0.7424% (0.09 0.02 0.02) = 0.002% HN VAL 70 - HG2 LYS+ 106 17.63 +/- 0.89 0.010% * 2.3132% (0.30 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 33 20.57 +/- 0.44 0.004% * 4.4363% (0.57 0.02 0.02) = 0.000% HN GLU- 79 - HG2 LYS+ 106 19.75 +/- 1.41 0.005% * 2.6905% (0.34 0.02 0.02) = 0.000% HN THR 94 - HG2 LYS+ 33 20.36 +/- 0.84 0.004% * 1.5507% (0.20 0.02 0.02) = 0.000% HN VAL 70 - QG LYS+ 81 23.23 +/- 0.45 0.002% * 1.8261% (0.23 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.01 A, kept. Peak 3167 (5.66, 1.37, 25.37 ppm): 4 chemical-shift based assignments, quality = 0.175, support = 5.66, residual support = 130.0: O HA LYS+ 106 - HG3 LYS+ 106 3.12 +/- 0.38 99.958% * 99.5647% (0.18 5.66 130.04) = 100.000% kept HA LYS+ 106 - HG3 LYS+ 102 12.92 +/- 1.20 0.037% * 0.0641% (0.03 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 33 19.34 +/- 0.41 0.002% * 0.2235% (0.11 0.02 0.02) = 0.000% HA LYS+ 106 - HG3 LYS+ 65 18.83 +/- 0.61 0.003% * 0.1476% (0.07 0.02 0.02) = 0.000% Distance limit 4.18 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 = 4.0, residual support = 36.5: T HB2 PHE 95 - HB VAL 107 2.02 +/- 0.61 100.000% *100.0000% (0.69 4.00 36.50) = 100.000% kept Distance limit 3.23 A violated in 2 structures by 0.06 A, kept. Peak 3169 (1.15, 2.40, 36.05 ppm): 6 chemical-shift based assignments, quality = 0.72, support = 2.89, residual support = 53.5: O T QG2 VAL 107 - HB VAL 107 2.13 +/- 0.01 99.927% * 98.1982% (0.72 2.89 53.48) = 100.000% kept HG13 ILE 119 - HB VAL 107 7.62 +/- 0.53 0.053% * 0.1355% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 121 - HB VAL 107 10.32 +/- 0.57 0.008% * 0.6607% (0.70 0.02 0.02) = 0.000% HG13 ILE 103 - HB VAL 107 9.85 +/- 0.65 0.011% * 0.4429% (0.47 0.02 0.02) = 0.000% QB ALA 20 - HB VAL 107 15.81 +/- 0.59 0.001% * 0.4429% (0.47 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 18.28 +/- 0.96 0.000% * 0.1199% (0.13 0.02 0.02) = 0.000% Distance limit 2.90 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 = 53.5: O T QG1 VAL 107 - HB VAL 107 2.13 +/- 0.01 99.938% * 98.5399% (0.71 3.31 53.48) = 100.000% kept HG13 ILE 119 - HB VAL 107 7.62 +/- 0.53 0.053% * 0.1351% (0.16 0.02 0.02) = 0.000% HD3 LYS+ 112 - HB VAL 107 10.65 +/- 1.30 0.009% * 0.5070% (0.61 0.02 0.02) = 0.000% QG1 VAL 24 - HB VAL 107 17.49 +/- 1.44 0.000% * 0.5603% (0.67 0.02 0.02) = 0.000% T QG2 VAL 24 - HB VAL 107 17.10 +/- 0.68 0.000% * 0.1063% (0.13 0.02 0.02) = 0.000% HB3 LEU 31 - HB VAL 107 18.28 +/- 0.96 0.000% * 0.1514% (0.18 0.02 0.02) = 0.000% Distance limit 2.86 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 = 0.666, support = 0.0197, residual support = 1.01: QD1 LEU 63 - HB VAL 107 5.84 +/- 0.40 50.468% * 18.9779% (0.71 0.02 0.02) = 54.862% kept QD2 LEU 115 - HB VAL 107 6.16 +/- 0.44 37.770% * 17.8728% (0.67 0.02 2.59) = 38.668% kept QD2 LEU 63 - HB VAL 107 7.67 +/- 0.47 9.794% * 8.6803% (0.33 0.02 0.02) = 4.870% kept QD1 LEU 104 - HB VAL 107 10.83 +/- 0.46 1.224% * 13.2994% (0.50 0.02 0.02) = 0.933% QD1 LEU 73 - HB VAL 107 12.89 +/- 0.71 0.438% * 18.9779% (0.71 0.02 0.02) = 0.476% QD2 LEU 80 - HB VAL 107 15.48 +/- 0.68 0.150% * 17.3638% (0.65 0.02 0.02) = 0.149% QG1 VAL 83 - HB VAL 107 15.28 +/- 0.58 0.156% * 4.8278% (0.18 0.02 0.02) = 0.043% Distance limit 3.99 A violated in 20 structures by 1.19 A, eliminated. Peak unassigned. Peak 3173 (7.03, 2.40, 36.05 ppm): 2 chemical-shift based assignments, quality = 0.63, support = 2.96, residual support = 36.5: QD PHE 95 - HB VAL 107 2.78 +/- 0.41 99.992% * 99.7837% (0.63 2.96 36.50) = 100.000% kept HN ALA 47 - HB VAL 107 13.88 +/- 0.42 0.008% * 0.2163% (0.20 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.324, support = 0.0199, residual support = 2.47: QD PHE 97 - HB VAL 107 4.73 +/- 0.62 99.401% * 54.4328% (0.33 0.02 2.49) = 99.498% kept HZ3 TRP 87 - HB VAL 107 11.32 +/- 0.75 0.599% * 45.5672% (0.27 0.02 0.02) = 0.502% Distance limit 3.81 A violated in 20 structures by 0.92 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 = 53.5: O HN VAL 107 - HB VAL 107 2.50 +/- 0.40 99.998% * 99.3983% (0.72 3.33 53.48) = 100.000% kept HN GLY 51 - HB VAL 107 16.86 +/- 0.32 0.002% * 0.6017% (0.73 0.02 0.02) = 0.000% Distance limit 3.35 A violated in 2 structures by 0.03 A, kept. Peak 3176 (9.86, 2.40, 36.05 ppm): 1 chemical-shift based assignment, quality = 0.47, support = 3.45, residual support = 36.5: HN PHE 95 - HB VAL 107 2.97 +/- 0.54 100.000% *100.0000% (0.47 3.45 36.50) = 100.000% kept Distance limit 4.19 A violated in 0 structures by 0.03 A, kept. Peak 3177 (1.15, 1.09, 22.46 ppm): 12 chemical-shift based assignments, quality = 0.991, support = 3.21, residual support = 53.5: O QG2 VAL 107 - QG1 VAL 107 2.08 +/- 0.03 99.556% * 97.8493% (0.99 3.21 53.48) = 99.999% kept HG2 LYS+ 121 - QG1 VAL 107 7.04 +/- 0.56 0.076% * 0.5942% (0.97 0.02 0.02) = 0.000% T HG13 ILE 119 - QG1 VAL 107 5.58 +/- 0.47 0.309% * 0.1219% (0.20 0.02 0.02) = 0.000% HG13 ILE 103 - QG1 VAL 107 8.62 +/- 0.46 0.021% * 0.3983% (0.65 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 VAL 24 8.16 +/- 0.33 0.028% * 0.0256% (0.04 0.02 0.02) = 0.000% QB ALA 20 - QG2 VAL 24 10.50 +/- 0.16 0.006% * 0.0947% (0.15 0.02 0.02) = 0.000% QB ALA 20 - QG1 VAL 107 14.32 +/- 0.50 0.001% * 0.3983% (0.65 0.02 0.02) = 0.000% HG13 ILE 103 - QG2 VAL 24 12.58 +/- 0.53 0.002% * 0.0947% (0.15 0.02 0.02) = 0.000% QG2 VAL 107 - QG2 VAL 24 15.11 +/- 0.38 0.001% * 0.1450% (0.24 0.02 0.02) = 0.000% T HB3 LEU 31 - QG1 VAL 107 16.06 +/- 0.45 0.000% * 0.1078% (0.18 0.02 0.02) = 0.000% HG2 LYS+ 121 - QG2 VAL 24 22.62 +/- 0.68 0.000% * 0.1412% (0.23 0.02 0.02) = 0.000% HG13 ILE 119 - QG2 VAL 24 20.97 +/- 0.46 0.000% * 0.0290% (0.05 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 = 53.5: O T HB VAL 107 - QG1 VAL 107 2.13 +/- 0.01 99.719% * 96.7798% (0.65 3.31 53.48) = 99.999% kept HB2 GLN 116 - QG1 VAL 107 6.65 +/- 0.23 0.110% * 0.1582% (0.18 0.02 0.02) = 0.000% QE LYS+ 112 - QG1 VAL 107 7.47 +/- 0.53 0.058% * 0.2252% (0.25 0.02 0.02) = 0.000% QG GLU- 79 - QG2 VAL 24 7.53 +/- 0.84 0.066% * 0.1793% (0.20 0.02 0.02) = 0.000% QG GLN 32 - QG2 VAL 24 8.53 +/- 1.20 0.033% * 0.2142% (0.24 0.02 0.02) = 0.000% HB3 PHE 45 - QG1 VAL 107 10.67 +/- 0.47 0.007% * 0.2252% (0.25 0.02 0.02) = 0.000% QG GLU- 79 - QG1 VAL 107 17.00 +/- 1.02 0.000% * 0.7545% (0.84 0.02 0.02) = 0.000% HB3 PHE 45 - QG2 VAL 24 11.27 +/- 0.34 0.005% * 0.0535% (0.06 0.02 0.02) = 0.000% QG GLN 32 - QG1 VAL 107 18.24 +/- 0.64 0.000% * 0.9013% (1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG1 VAL 107 15.75 +/- 0.72 0.001% * 0.2252% (0.25 0.02 0.02) = 0.000% T HB VAL 107 - QG2 VAL 24 17.10 +/- 0.68 0.000% * 0.1389% (0.15 0.02 0.02) = 0.000% HB2 GLU- 100 - QG2 VAL 24 15.59 +/- 0.70 0.001% * 0.0535% (0.06 0.02 0.02) = 0.000% T QE LYS+ 112 - QG2 VAL 24 20.86 +/- 0.79 0.000% * 0.0535% (0.06 0.02 0.02) = 0.000% HB2 GLN 116 - QG2 VAL 24 24.86 +/- 0.45 0.000% * 0.0376% (0.04 0.02 0.02) = 0.000% Distance limit 2.93 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 = 2.89, residual support = 53.5: O T HB VAL 107 - QG2 VAL 107 2.13 +/- 0.01 99.760% * 97.1402% (0.65 2.89 53.48) = 99.999% kept T QE LYS+ 112 - QG2 VAL 107 6.47 +/- 0.40 0.135% * 0.2587% (0.25 0.02 0.02) = 0.000% HB2 GLN 116 - QG2 VAL 107 6.95 +/- 0.21 0.084% * 0.1817% (0.18 0.02 0.02) = 0.000% HB3 PHE 45 - QG2 VAL 107 8.91 +/- 0.40 0.020% * 0.2587% (0.25 0.02 0.02) = 0.000% QG GLU- 79 - QG2 VAL 107 15.77 +/- 0.95 0.001% * 0.8667% (0.84 0.02 0.02) = 0.000% QG GLN 32 - QG2 VAL 107 18.91 +/- 0.67 0.000% * 1.0353% (1.00 0.02 0.02) = 0.000% HB2 GLU- 100 - QG2 VAL 107 17.62 +/- 0.67 0.000% * 0.2587% (0.25 0.02 0.02) = 0.000% Distance limit 2.88 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 = 0.697, support = 0.748, residual support = 3.27: T QB GLU- 114 - QG2 VAL 107 2.78 +/- 0.47 89.600% * 36.5227% (0.65 0.75 3.75) = 85.569% kept HB2 LYS+ 111 - QG2 VAL 107 4.24 +/- 0.65 10.074% * 54.7699% (0.99 0.73 0.38) = 14.428% kept T HB ILE 119 - QG2 VAL 107 7.64 +/- 0.45 0.304% * 0.2637% (0.18 0.02 0.02) = 0.002% HB2 GLN 17 - QG2 VAL 107 16.02 +/- 0.65 0.004% * 1.5055% (1.00 0.02 0.02) = 0.000% HB ILE 19 - QG2 VAL 107 15.11 +/- 0.34 0.005% * 0.8524% (0.57 0.02 0.02) = 0.000% QB GLU- 15 - QG2 VAL 107 17.23 +/- 0.68 0.002% * 1.5055% (1.00 0.02 0.02) = 0.000% HB3 PRO 68 - QG2 VAL 107 17.58 +/- 0.69 0.002% * 1.2055% (0.80 0.02 0.02) = 0.000% HG2 PRO 68 - QG2 VAL 107 16.86 +/- 1.06 0.003% * 0.7328% (0.49 0.02 0.02) = 0.000% HG3 GLN 30 - QG2 VAL 107 17.62 +/- 0.57 0.002% * 0.6189% (0.41 0.02 0.02) = 0.000% HB3 GLU- 25 - QG2 VAL 107 21.66 +/- 0.48 0.001% * 1.4242% (0.95 0.02 0.02) = 0.000% HB2 GLN 30 - QG2 VAL 107 16.57 +/- 0.48 0.003% * 0.2637% (0.18 0.02 0.02) = 0.000% HB3 GLU- 100 - QG2 VAL 107 18.16 +/- 0.37 0.002% * 0.3352% (0.22 0.02 0.02) = 0.000% Distance limit 2.97 A violated in 2 structures by 0.04 A, kept. Peak 3181 (0.59, 1.09, 22.46 ppm): 14 chemical-shift based assignments, quality = 0.145, support = 1.23, residual support = 3.71: T QG1 VAL 83 - QG2 VAL 24 1.82 +/- 0.14 96.449% * 3.9146% (0.06 1.12 2.89) = 79.521% kept QD2 LEU 80 - QG2 VAL 24 3.63 +/- 0.52 2.461% * 24.4087% (0.21 1.95 9.57) = 12.653% kept QD2 LEU 115 - QG1 VAL 107 4.45 +/- 0.38 0.559% * 65.5619% (0.92 1.21 2.59) = 7.715% kept T QD1 LEU 63 - QG1 VAL 107 4.80 +/- 0.41 0.399% * 1.1533% (0.98 0.02 0.02) = 0.097% T QD2 LEU 63 - QG1 VAL 107 6.02 +/- 0.40 0.092% * 0.5275% (0.45 0.02 0.02) = 0.010% T QD1 LEU 104 - QG1 VAL 107 8.60 +/- 0.28 0.009% * 0.8082% (0.69 0.02 0.02) = 0.002% T QD1 LEU 73 - QG2 VAL 24 7.20 +/- 0.36 0.027% * 0.2741% (0.23 0.02 0.02) = 0.002% T QD1 LEU 73 - QG1 VAL 107 11.67 +/- 0.52 0.002% * 1.1533% (0.98 0.02 0.02) = 0.000% QD2 LEU 80 - QG1 VAL 107 14.23 +/- 0.55 0.000% * 1.0552% (0.90 0.02 0.02) = 0.000% T QG1 VAL 83 - QG1 VAL 107 13.95 +/- 0.45 0.001% * 0.2934% (0.25 0.02 0.02) = 0.000% T QD1 LEU 63 - QG2 VAL 24 14.99 +/- 0.65 0.000% * 0.2741% (0.23 0.02 0.02) = 0.000% T QD1 LEU 104 - QG2 VAL 24 14.62 +/- 0.42 0.000% * 0.1921% (0.16 0.02 0.02) = 0.000% QD2 LEU 115 - QG2 VAL 24 18.29 +/- 0.51 0.000% * 0.2581% (0.22 0.02 0.02) = 0.000% T QD2 LEU 63 - QG2 VAL 24 16.42 +/- 0.79 0.000% * 0.1254% (0.11 0.02 0.02) = 0.000% Distance limit 2.88 A violated in 0 structures by 0.00 A, kept. Not enough quality. Peak unassigned. Peak 3182 (0.46, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.372, support = 0.0198, residual support = 2.57: QD1 LEU 115 - QG2 VAL 107 3.97 +/- 0.18 99.478% * 39.8646% (0.38 0.02 2.59) = 99.214% kept QG1 VAL 75 - QG2 VAL 107 9.70 +/- 0.66 0.522% * 60.1354% (0.57 0.02 0.02) = 0.786% Distance limit 3.65 A violated in 11 structures by 0.31 A, eliminated. Peak unassigned. Peak 3183 (0.70, 1.15, 21.16 ppm): 2 chemical-shift based assignments, quality = 0.883, support = 0.02, residual support = 0.02: QD1 LEU 98 - QG2 VAL 107 8.89 +/- 0.71 92.509% * 58.0948% (0.90 0.02 0.02) = 94.481% kept QG2 ILE 19 - QG2 VAL 107 13.75 +/- 0.28 7.491% * 41.9052% (0.65 0.02 0.02) = 5.519% kept Distance limit 3.33 A violated in 20 structures by 5.45 A, eliminated. Peak unassigned. Peak 3184 (4.50, 1.15, 21.16 ppm): 5 chemical-shift based assignments, quality = 0.448, support = 3.31, residual support = 53.5: O T HA VAL 107 - QG2 VAL 107 2.67 +/- 0.13 97.496% * 96.5537% (0.45 3.31 53.48) = 99.988% kept HA LYS+ 111 - QG2 VAL 107 5.03 +/- 0.23 2.440% * 0.4435% (0.34 0.02 0.38) = 0.011% HA PRO 52 - QG2 VAL 107 10.32 +/- 0.30 0.032% * 1.1279% (0.87 0.02 0.02) = 0.000% HA ALA 91 - QG2 VAL 107 10.52 +/- 0.54 0.030% * 0.7887% (0.61 0.02 0.02) = 0.000% HA TRP 27 - QG2 VAL 107 15.91 +/- 0.41 0.002% * 1.0861% (0.84 0.02 0.02) = 0.000% Distance limit 3.06 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 = 0.44, support = 0.0195, residual support = 6.42: HB VAL 108 - QG1 VAL 107 5.74 +/- 0.31 61.336% * 6.8470% (0.45 0.02 9.35) = 68.540% kept T HB ILE 119 - QG1 VAL 107 6.57 +/- 0.35 28.076% * 3.8082% (0.25 0.02 0.02) = 17.449% kept HB2 PRO 93 - QG1 VAL 107 9.27 +/- 0.33 3.656% * 12.7564% (0.84 0.02 0.02) = 7.612% kept HG2 PRO 58 - QG1 VAL 107 9.84 +/- 0.33 2.476% * 9.8797% (0.65 0.02 0.02) = 3.992% kept HG3 PRO 52 - QG1 VAL 107 11.82 +/- 0.37 0.830% * 9.8797% (0.65 0.02 0.02) = 1.339% HB2 GLN 30 - QG2 VAL 24 9.79 +/- 0.29 2.549% * 0.9050% (0.06 0.02 0.02) = 0.377% HB2 ARG+ 54 - QG1 VAL 107 14.48 +/- 0.27 0.239% * 8.0351% (0.53 0.02 0.02) = 0.314% HB2 GLN 30 - QG1 VAL 107 16.09 +/- 0.57 0.132% * 3.8082% (0.25 0.02 0.02) = 0.082% HB2 PRO 93 - QG2 VAL 24 16.04 +/- 0.51 0.130% * 3.0316% (0.20 0.02 0.02) = 0.064% HB3 GLU- 100 - QG1 VAL 107 16.34 +/- 0.40 0.119% * 3.0224% (0.20 0.02 0.02) = 0.058% HB2 GLU- 14 - QG1 VAL 107 20.81 +/- 1.12 0.029% * 11.0899% (0.73 0.02 0.02) = 0.052% HB2 GLU- 14 - QG2 VAL 24 17.54 +/- 1.21 0.082% * 2.6356% (0.17 0.02 0.02) = 0.035% HG3 PRO 52 - QG2 VAL 24 18.07 +/- 0.37 0.063% * 2.3479% (0.15 0.02 0.02) = 0.024% HB3 GLU- 100 - QG2 VAL 24 15.54 +/- 0.91 0.166% * 0.7183% (0.05 0.02 0.02) = 0.019% HB VAL 108 - QG2 VAL 24 18.75 +/- 1.08 0.057% * 1.6272% (0.11 0.02 0.02) = 0.015% HG2 MET 11 - QG1 VAL 107 28.36 +/- 1.42 0.004% * 11.6715% (0.76 0.02 0.02) = 0.008% HG2 MET 11 - QG2 VAL 24 24.39 +/- 2.66 0.014% * 2.7738% (0.18 0.02 0.02) = 0.006% HG2 PRO 58 - QG2 VAL 24 22.73 +/- 0.35 0.016% * 2.3479% (0.15 0.02 0.02) = 0.006% HB2 ARG+ 54 - QG2 VAL 24 24.23 +/- 0.50 0.011% * 1.9096% (0.13 0.02 0.02) = 0.003% HB ILE 119 - QG2 VAL 24 23.16 +/- 0.49 0.014% * 0.9050% (0.06 0.02 0.02) = 0.002% Distance limit 3.34 A violated in 20 structures by 1.98 A, eliminated. Peak unassigned. Peak 3186 (4.14, 1.09, 22.46 ppm): 16 chemical-shift based assignments, quality = 0.898, support = 1.11, residual support = 2.66: HA LEU 115 - QG1 VAL 107 2.21 +/- 0.27 95.503% * 34.8811% (0.90 1.06 2.59) = 93.608% kept HA GLU- 114 - QG1 VAL 107 4.01 +/- 0.35 3.719% * 61.1429% (0.92 1.81 3.75) = 6.389% kept HA ASN 28 - QG2 VAL 24 5.30 +/- 0.18 0.618% * 0.1510% (0.21 0.02 12.94) = 0.003% HA THR 26 - QG2 VAL 24 6.71 +/- 0.16 0.145% * 0.1056% (0.14 0.02 2.66) = 0.000% HA1 GLY 101 - QG1 VAL 107 14.46 +/- 0.71 0.002% * 0.7261% (0.99 0.02 0.02) = 0.000% HA1 GLY 101 - QG2 VAL 24 12.34 +/- 1.83 0.006% * 0.1726% (0.24 0.02 0.02) = 0.000% HA ALA 34 - QG1 VAL 107 16.18 +/- 0.33 0.001% * 0.7181% (0.98 0.02 0.02) = 0.000% HA ARG+ 54 - QG1 VAL 107 14.03 +/- 0.33 0.002% * 0.2499% (0.34 0.02 0.02) = 0.000% HA ALA 34 - QG2 VAL 24 13.52 +/- 0.26 0.002% * 0.1707% (0.23 0.02 0.02) = 0.000% HA ALA 124 - QG1 VAL 107 13.79 +/- 0.56 0.002% * 0.1827% (0.25 0.02 0.02) = 0.000% HA ASN 28 - QG1 VAL 107 17.10 +/- 0.48 0.001% * 0.6355% (0.87 0.02 0.02) = 0.000% HA THR 26 - QG1 VAL 107 19.98 +/- 0.51 0.000% * 0.4443% (0.61 0.02 0.02) = 0.000% HA LEU 115 - QG2 VAL 24 20.18 +/- 0.44 0.000% * 0.1561% (0.21 0.02 0.02) = 0.000% HA GLU- 114 - QG2 VAL 24 22.48 +/- 0.57 0.000% * 0.1607% (0.22 0.02 0.02) = 0.000% HA ARG+ 54 - QG2 VAL 24 22.87 +/- 0.48 0.000% * 0.0594% (0.08 0.02 0.02) = 0.000% HA ALA 124 - QG2 VAL 24 27.25 +/- 1.10 0.000% * 0.0434% (0.06 0.02 0.02) = 0.000% Distance limit 3.29 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 = 53.5: O T HA VAL 107 - QG1 VAL 107 2.22 +/- 0.20 99.508% * 96.0068% (0.45 3.63 53.48) = 99.999% kept HA TRP 27 - QG2 VAL 24 5.87 +/- 0.18 0.353% * 0.2340% (0.20 0.02 24.54) = 0.001% HA LYS+ 111 - QG1 VAL 107 6.87 +/- 0.25 0.130% * 0.4022% (0.34 0.02 0.38) = 0.001% HA PRO 52 - QG1 VAL 107 12.75 +/- 0.31 0.003% * 1.0227% (0.87 0.02 0.02) = 0.000% HA ALA 91 - QG1 VAL 107 12.82 +/- 0.54 0.003% * 0.7151% (0.61 0.02 0.02) = 0.000% HA TRP 27 - QG1 VAL 107 16.02 +/- 0.50 0.001% * 0.9848% (0.84 0.02 0.02) = 0.000% HA ALA 91 - QG2 VAL 24 14.77 +/- 0.58 0.001% * 0.1700% (0.14 0.02 0.02) = 0.000% T HA VAL 107 - QG2 VAL 24 17.94 +/- 0.47 0.000% * 0.1256% (0.11 0.02 0.02) = 0.000% HA PRO 52 - QG2 VAL 24 21.31 +/- 0.37 0.000% * 0.2431% (0.21 0.02 0.02) = 0.000% HA LYS+ 111 - QG2 VAL 24 22.08 +/- 0.45 0.000% * 0.0956% (0.08 0.02 0.02) = 0.000% Distance limit 2.91 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 = 0.127, support = 2.54, residual support = 23.8: HD1 TRP 27 - QG2 VAL 24 2.66 +/- 0.30 93.570% * 59.7577% (0.12 2.61 24.54) = 96.855% kept QD PHE 59 - QG1 VAL 107 4.33 +/- 0.31 6.245% * 29.0509% (0.49 0.30 0.55) = 3.142% kept HE21 GLN 30 - QG2 VAL 24 8.18 +/- 1.28 0.174% * 0.7848% (0.20 0.02 0.02) = 0.002% HH2 TRP 49 - QG1 VAL 107 14.55 +/- 0.39 0.004% * 3.8156% (0.97 0.02 0.02) = 0.000% HE21 GLN 30 - QG1 VAL 107 15.56 +/- 0.70 0.003% * 3.3024% (0.84 0.02 0.02) = 0.000% HD1 TRP 27 - QG1 VAL 107 16.02 +/- 0.48 0.002% * 1.9245% (0.49 0.02 0.02) = 0.000% QD PHE 59 - QG2 VAL 24 17.02 +/- 0.46 0.002% * 0.4574% (0.12 0.02 0.02) = 0.000% HH2 TRP 49 - QG2 VAL 24 20.58 +/- 0.81 0.001% * 0.9068% (0.23 0.02 0.02) = 0.000% Distance limit 3.18 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 = 3.38, residual support = 36.5: QD PHE 95 - QG2 VAL 107 1.91 +/- 0.11 99.984% * 99.4152% (0.95 3.38 36.50) = 100.000% kept HN ALA 47 - QG2 VAL 107 10.99 +/- 0.29 0.003% * 0.4757% (0.76 0.02 0.02) = 0.000% QE PHE 72 - QG2 VAL 107 8.88 +/- 0.74 0.013% * 0.1090% (0.18 0.02 0.02) = 0.000% Distance limit 3.50 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 = 0.896, support = 0.75, residual support = 2.59: HN LEU 115 - QG2 VAL 107 3.14 +/- 0.25 96.587% * 96.6245% (0.90 0.75 2.59) = 99.957% kept HN ASP- 113 - QG2 VAL 107 5.77 +/- 0.19 2.678% * 0.7988% (0.28 0.02 0.02) = 0.023% HN PHE 97 - QG2 VAL 107 7.22 +/- 0.16 0.735% * 2.5767% (0.90 0.02 2.49) = 0.020% Distance limit 3.87 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 2.71 +/- 0.35 99.826% * 99.1884% (0.57 2.97 9.35) = 99.999% kept HN VAL 43 - QG2 VAL 107 8.27 +/- 0.39 0.174% * 0.8116% (0.69 0.02 0.02) = 0.001% Distance limit 3.43 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 = 53.5: HN VAL 107 - QG1 VAL 107 3.01 +/- 0.40 99.986% * 99.1635% (0.99 3.52 53.48) = 100.000% kept HN GLY 51 - QG1 VAL 107 15.41 +/- 0.33 0.006% * 0.5678% (1.00 0.02 0.02) = 0.000% HN VAL 107 - QG2 VAL 24 15.70 +/- 0.44 0.006% * 0.1338% (0.24 0.02 0.02) = 0.000% HN GLY 51 - QG2 VAL 24 19.46 +/- 0.42 0.002% * 0.1349% (0.24 0.02 0.02) = 0.000% Distance limit 3.35 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 = 0.673, support = 0.0196, residual support = 0.0196: HN VAL 43 - QG1 VAL 107 7.79 +/- 0.47 91.795% * 80.7980% (0.69 0.02 0.02) = 97.920% kept HN VAL 43 - QG2 VAL 24 11.80 +/- 0.43 8.205% * 19.2020% (0.16 0.02 0.02) = 2.080% Distance limit 3.51 A violated in 20 structures by 4.28 A, eliminated. Peak unassigned. Peak 3194 (8.75, 3.67, 43.34 ppm): 2 chemical-shift based assignments, quality = 0.991, support = 2.2, residual support = 6.47: O HN ALA 110 - HA2 GLY 109 2.63 +/- 0.34 99.930% * 99.1246% (0.99 2.20 6.47) = 99.999% kept HN PHE 45 - HA2 GLY 109 9.16 +/- 0.76 0.070% * 0.8754% (0.97 0.02 0.02) = 0.001% Distance limit 3.50 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 = 9.36: O HN GLY 109 - HA2 GLY 109 2.66 +/- 0.16 99.873% * 96.3960% (0.53 2.20 9.36) = 99.998% kept HN GLN 90 - HA2 GLY 109 8.50 +/- 1.26 0.125% * 1.5721% (0.95 0.02 0.02) = 0.002% HN ILE 103 - HA2 GLY 109 18.33 +/- 0.47 0.001% * 1.6619% (1.00 0.02 0.02) = 0.000% HN SER 82 - HA2 GLY 109 18.42 +/- 0.99 0.001% * 0.3700% (0.22 0.02 0.02) = 0.000% Distance limit 3.48 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 = 60.5: O HN VAL 108 - HB VAL 108 2.43 +/- 0.11 99.996% * 99.3590% (0.57 3.76 60.49) = 100.000% kept HN VAL 43 - HB VAL 108 13.23 +/- 0.56 0.004% * 0.6410% (0.69 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 3197 (8.63, 0.89, 21.81 ppm): 5 chemical-shift based assignments, quality = 0.135, support = 3.09, residual support = 7.4: HN GLY 109 - QG1 VAL 108 2.44 +/- 0.36 99.612% * 89.7984% (0.14 3.09 7.40) = 99.984% kept HN GLN 90 - QG1 VAL 108 7.38 +/- 1.36 0.381% * 3.7235% (0.87 0.02 0.02) = 0.016% HN ILE 103 - QG1 VAL 108 13.59 +/- 0.53 0.004% * 2.9486% (0.69 0.02 0.02) = 0.000% HN SER 82 - QG1 VAL 108 15.39 +/- 1.24 0.002% * 2.9486% (0.69 0.02 0.02) = 0.000% HN GLY 16 - QG1 VAL 108 21.76 +/- 0.77 0.000% * 0.5809% (0.14 0.02 0.02) = 0.000% Distance limit 3.62 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 = 60.5: HN VAL 108 - QG1 VAL 108 3.73 +/- 0.04 99.859% * 99.4251% (0.57 4.20 60.49) = 99.999% kept HN VAL 43 - QG1 VAL 108 11.35 +/- 0.71 0.141% * 0.5749% (0.69 0.02 0.02) = 0.001% Distance limit 4.13 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 = 60.5: HN VAL 108 - QG2 VAL 108 2.33 +/- 0.24 99.977% * 99.3590% (0.57 3.76 60.49) = 100.000% kept HN VAL 43 - QG2 VAL 108 10.25 +/- 1.01 0.023% * 0.6410% (0.69 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 3200 (8.65, 1.03, 20.80 ppm): 3 chemical-shift based assignments, quality = 0.783, support = 0.0197, residual support = 0.0197: HN SER 117 - QG2 VAL 108 9.48 +/- 1.04 91.722% * 32.6470% (0.80 0.02 0.02) = 92.473% kept HN SER 82 - QG2 VAL 108 15.92 +/- 1.51 7.227% * 28.0060% (0.69 0.02 0.02) = 6.250% kept HN GLY 16 - QG2 VAL 108 20.90 +/- 0.98 1.051% * 39.3470% (0.97 0.02 0.02) = 1.277% Distance limit 4.33 A violated in 20 structures by 5.01 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 16.26 +/- 0.87 100.000% *100.0000% (0.76 0.02 0.02) = 100.000% kept Distance limit 3.88 A violated in 20 structures by 12.38 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 = 0.02: HA LYS+ 106 - QG2 VAL 108 5.60 +/- 0.61 100.000% *100.0000% (0.28 0.02 0.02) = 100.000% kept Distance limit 4.03 A violated in 20 structures by 1.56 A, eliminated. Peak unassigned. Peak 3203 (1.35, 1.53, 33.52 ppm): 14 chemical-shift based assignments, quality = 0.687, support = 6.2, residual support = 313.3: O HG2 LYS+ 111 - HB3 LYS+ 111 2.30 +/- 0.06 99.731% * 96.1849% (0.69 6.20 313.33) = 100.000% kept HB2 LYS+ 112 - HB3 LYS+ 111 6.55 +/- 0.26 0.207% * 0.0791% (0.18 0.02 25.63) = 0.000% HB3 PRO 93 - HB3 LYS+ 111 8.46 +/- 0.64 0.044% * 0.3618% (0.80 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 111 12.24 +/- 0.80 0.005% * 0.4509% (1.00 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 111 13.75 +/- 0.57 0.002% * 0.4361% (0.97 0.02 0.02) = 0.000% QB ALA 84 - HB3 LYS+ 111 13.94 +/- 0.53 0.002% * 0.3774% (0.84 0.02 0.02) = 0.000% T HG3 LYS+ 106 - HB3 LYS+ 111 11.66 +/- 0.57 0.006% * 0.1127% (0.25 0.02 0.02) = 0.000% HG LEU 98 - HB3 LYS+ 111 16.25 +/- 0.84 0.001% * 0.4171% (0.92 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 111 18.51 +/- 0.71 0.000% * 0.4429% (0.98 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 111 20.85 +/- 1.26 0.000% * 0.4053% (0.90 0.02 0.02) = 0.000% HG2 LYS+ 99 - HB3 LYS+ 111 22.14 +/- 0.42 0.000% * 0.1858% (0.41 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 111 24.70 +/- 0.54 0.000% * 0.3453% (0.76 0.02 0.02) = 0.000% T HG3 LYS+ 102 - HB3 LYS+ 111 21.92 +/- 1.35 0.000% * 0.0612% (0.14 0.02 0.02) = 0.000% HG2 LYS+ 38 - HB3 LYS+ 111 28.43 +/- 0.55 0.000% * 0.1395% (0.31 0.02 0.02) = 0.000% Distance limit 2.98 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 = 0.745, support = 0.43, residual support = 1.44: QG2 VAL 107 - HB3 LYS+ 111 3.23 +/- 0.23 97.969% * 15.6432% (0.76 0.29 0.38) = 95.792% kept HB3 LYS+ 112 - HB3 LYS+ 111 7.31 +/- 0.26 0.820% * 81.5043% (0.31 3.70 25.63) = 4.177% kept QG2 THR 94 - HB3 LYS+ 111 6.85 +/- 0.54 1.177% * 0.3966% (0.28 0.02 0.02) = 0.029% T HG2 LYS+ 121 - HB3 LYS+ 111 13.42 +/- 0.77 0.021% * 0.7504% (0.53 0.02 0.02) = 0.001% HG13 ILE 103 - HB3 LYS+ 111 14.80 +/- 0.62 0.011% * 1.4232% (1.00 0.02 0.02) = 0.001% QB ALA 20 - HB3 LYS+ 111 19.00 +/- 0.52 0.002% * 0.2823% (0.20 0.02 0.02) = 0.000% Distance limit 3.14 A violated in 3 structures by 0.14 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 3205 (4.53, 1.53, 33.52 ppm): 3 chemical-shift based assignments, quality = 0.965, support = 6.62, residual support = 313.3: O HA LYS+ 111 - HB3 LYS+ 111 2.98 +/- 0.09 96.476% * 99.7996% (0.97 6.62 313.33) = 99.998% kept HA VAL 108 - HB3 LYS+ 111 5.52 +/- 0.68 3.493% * 0.0482% (0.15 0.02 0.02) = 0.002% HA PRO 52 - HB3 LYS+ 111 11.54 +/- 0.47 0.031% * 0.1522% (0.49 0.02 0.02) = 0.000% Distance limit 3.69 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 = 5.17, residual support = 313.3: O HN LYS+ 111 - HB3 LYS+ 111 2.48 +/- 0.33 99.961% * 98.7829% (0.73 5.17 313.33) = 100.000% kept HN ILE 56 - HB3 LYS+ 111 9.67 +/- 0.43 0.035% * 0.1794% (0.34 0.02 2.27) = 0.000% HN LEU 63 - HB3 LYS+ 111 14.38 +/- 0.32 0.004% * 0.1311% (0.25 0.02 0.02) = 0.000% HN ALA 84 - HB3 LYS+ 111 18.94 +/- 0.63 0.001% * 0.3819% (0.73 0.02 0.02) = 0.000% HE21 GLN 32 - HB3 LYS+ 111 30.33 +/- 1.42 0.000% * 0.5247% (1.00 0.02 0.02) = 0.000% Distance limit 3.45 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 = 313.3: O HN LYS+ 111 - HB2 LYS+ 111 3.35 +/- 0.47 99.307% * 98.7850% (1.00 7.06 313.33) = 99.999% kept HN ILE 56 - HB2 LYS+ 111 10.00 +/- 0.41 0.162% * 0.2343% (0.84 0.02 2.27) = 0.000% HE21 GLN 32 - HG3 GLN 30 10.38 +/- 0.96 0.161% * 0.0409% (0.15 0.02 1.58) = 0.000% HN LEU 63 - HB2 LYS+ 111 15.06 +/- 0.58 0.015% * 0.2037% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 GLN 30 9.36 +/- 0.77 0.325% * 0.0087% (0.03 0.02 7.65) = 0.000% HN ALA 84 - HG3 GLN 30 14.86 +/- 1.00 0.017% * 0.0563% (0.20 0.02 0.02) = 0.000% HN ALA 84 - HB2 LYS+ 111 20.14 +/- 0.93 0.002% * 0.2799% (1.00 0.02 0.02) = 0.000% HN LEU 63 - HG3 GLN 30 17.23 +/- 0.56 0.007% * 0.0409% (0.15 0.02 0.02) = 0.000% HN LYS+ 111 - HG3 GLN 30 23.60 +/- 0.65 0.001% * 0.0563% (0.20 0.02 0.02) = 0.000% HN ILE 56 - HG3 GLN 30 23.34 +/- 0.57 0.001% * 0.0471% (0.17 0.02 0.02) = 0.000% HE21 GLN 32 - HB2 LYS+ 111 31.56 +/- 1.56 0.000% * 0.2037% (0.73 0.02 0.02) = 0.000% HD21 ASN 28 - HB2 LYS+ 111 25.39 +/- 1.00 0.001% * 0.0433% (0.15 0.02 0.02) = 0.000% Distance limit 3.98 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 = 6.51, residual support = 313.3: HN LYS+ 111 - HG2 LYS+ 111 3.90 +/- 0.30 99.662% * 94.2706% (0.18 6.51 313.33) = 99.997% kept HN ILE 56 - HG2 LYS+ 111 10.58 +/- 0.53 0.260% * 0.8048% (0.49 0.02 2.27) = 0.002% HN LEU 63 - HG2 LYS+ 111 16.31 +/- 0.38 0.022% * 1.0029% (0.61 0.02 0.02) = 0.000% QE PHE 60 - HG2 LYS+ 111 14.66 +/- 1.04 0.041% * 0.5103% (0.31 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 111 20.04 +/- 0.79 0.006% * 1.4829% (0.90 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 111 24.86 +/- 0.89 0.002% * 1.6389% (0.99 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 111 19.19 +/- 1.05 0.008% * 0.2896% (0.18 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 4 structures by 0.10 A, kept. Peak 3209 (7.59, 1.22, 24.92 ppm): 14 chemical-shift based assignments, quality = 0.647, support = 6.54, residual support = 313.3: HN LYS+ 111 - HG3 LYS+ 111 3.48 +/- 0.42 99.328% * 98.0186% (0.65 6.54 313.33) = 99.998% kept HN ILE 56 - HG3 LYS+ 111 9.26 +/- 0.65 0.292% * 0.4472% (0.97 0.02 2.27) = 0.001% HN LEU 63 - HG3 LYS+ 111 15.89 +/- 0.51 0.016% * 0.4624% (1.00 0.02 0.02) = 0.000% HN LEU 63 - HG2 LYS+ 74 12.00 +/- 0.86 0.077% * 0.0494% (0.11 0.02 0.02) = 0.000% HN ILE 56 - HG2 LYS+ 74 12.32 +/- 0.58 0.073% * 0.0478% (0.10 0.02 0.02) = 0.000% HN ALA 84 - HG2 LYS+ 74 11.54 +/- 0.81 0.107% * 0.0320% (0.07 0.02 0.02) = 0.000% HN ALA 84 - HG3 LYS+ 111 19.71 +/- 1.10 0.003% * 0.2998% (0.65 0.02 0.02) = 0.000% HD21 ASN 28 - HG2 LYS+ 74 13.90 +/- 0.52 0.033% * 0.0280% (0.06 0.02 0.02) = 0.000% HN LYS+ 111 - HG2 LYS+ 74 14.58 +/- 0.65 0.026% * 0.0320% (0.07 0.02 0.02) = 0.000% HZ2 TRP 87 - HG2 LYS+ 74 13.88 +/- 0.69 0.039% * 0.0186% (0.04 0.02 0.02) = 0.000% HZ2 TRP 87 - HG3 LYS+ 111 20.93 +/- 0.72 0.002% * 0.1739% (0.38 0.02 0.02) = 0.000% HD21 ASN 28 - HG3 LYS+ 111 25.48 +/- 0.87 0.001% * 0.2623% (0.57 0.02 0.02) = 0.000% HE21 GLN 32 - HG2 LYS+ 74 20.63 +/- 1.24 0.003% * 0.0123% (0.03 0.02 0.02) = 0.000% HE21 GLN 32 - HG3 LYS+ 111 32.14 +/- 1.54 0.000% * 0.1155% (0.25 0.02 0.02) = 0.000% Distance limit 4.13 A violated in 0 structures by 0.02 A, kept. Peak 3210 (8.52, 1.22, 24.92 ppm): 4 chemical-shift based assignments, quality = 0.0856, support = 5.53, residual support = 27.0: HN VAL 75 - HG2 LYS+ 74 2.48 +/- 0.61 99.928% * 92.5792% (0.09 5.53 27.05) = 99.999% kept HN ASP- 78 - HG2 LYS+ 74 8.74 +/- 1.05 0.065% * 0.4142% (0.11 0.02 0.02) = 0.000% HN VAL 75 - HG3 LYS+ 111 16.85 +/- 0.89 0.004% * 3.1310% (0.80 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 111 18.62 +/- 1.30 0.002% * 3.8756% (0.99 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 2 structures by 0.03 A, kept. Peak 3211 (1.99, 3.46, 61.33 ppm): 11 chemical-shift based assignments, quality = 0.745, support = 0.961, residual support = 2.95: T HB2 LEU 115 - HA LYS+ 112 2.38 +/- 0.45 97.284% * 29.1574% (0.76 0.75 2.21) = 96.808% kept HB2 LYS+ 111 - HA LYS+ 112 5.33 +/- 0.37 1.398% * 66.1971% (0.18 7.43 25.63) = 3.158% kept QB GLU- 114 - HA LYS+ 112 5.97 +/- 0.39 1.232% * 0.7388% (0.73 0.02 0.58) = 0.031% HG3 PRO 58 - HA LYS+ 112 8.75 +/- 0.53 0.082% * 0.8147% (0.80 0.02 0.02) = 0.002% HB2 LEU 67 - HA LYS+ 112 16.37 +/- 1.03 0.002% * 0.3818% (0.38 0.02 0.02) = 0.000% HG2 PRO 68 - HA LYS+ 112 20.64 +/- 1.24 0.000% * 0.8825% (0.87 0.02 0.02) = 0.000% HB ILE 19 - HA LYS+ 112 21.31 +/- 0.34 0.000% * 0.8147% (0.80 0.02 0.02) = 0.000% HB VAL 18 - HA LYS+ 112 17.00 +/- 0.86 0.001% * 0.1782% (0.18 0.02 0.02) = 0.000% HB2 GLN 17 - HA LYS+ 112 20.32 +/- 0.82 0.000% * 0.2265% (0.22 0.02 0.02) = 0.000% QB GLU- 15 - HA LYS+ 112 22.47 +/- 0.67 0.000% * 0.2265% (0.22 0.02 0.02) = 0.000% HB3 GLU- 25 - HA LYS+ 112 30.82 +/- 0.47 0.000% * 0.3818% (0.38 0.02 0.02) = 0.000% Distance limit 3.46 A violated in 0 structures by 0.01 A, kept. Peak 3212 (0.80, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.835, support = 1.22, residual support = 7.38: T QD1 ILE 56 - HA LYS+ 112 3.02 +/- 0.18 99.948% * 95.9137% (0.84 1.22 7.38) = 99.999% kept HG3 LYS+ 121 - HA LYS+ 112 13.12 +/- 0.54 0.016% * 1.7316% (0.92 0.02 0.02) = 0.000% QD2 LEU 123 - HA LYS+ 112 11.89 +/- 0.58 0.031% * 0.5215% (0.28 0.02 0.02) = 0.000% QD2 LEU 73 - HA LYS+ 112 16.57 +/- 1.01 0.004% * 1.0620% (0.57 0.02 0.02) = 0.000% HG LEU 31 - HA LYS+ 112 24.20 +/- 0.68 0.000% * 0.7712% (0.41 0.02 0.02) = 0.000% Distance limit 3.26 A violated in 0 structures by 0.00 A, kept. Peak 3213 (7.32, 3.46, 61.33 ppm): 6 chemical-shift based assignments, quality = 0.822, support = 0.02, residual support = 0.165: QD PHE 55 - HA LYS+ 112 5.09 +/- 0.69 55.411% * 27.0710% (0.95 0.02 0.24) = 67.508% kept QE PHE 95 - HA LYS+ 112 5.27 +/- 0.18 44.522% * 16.2019% (0.57 0.02 0.02) = 32.463% kept HN LEU 67 - HA LYS+ 112 16.36 +/- 0.41 0.050% * 5.6634% (0.20 0.02 0.02) = 0.013% HE3 TRP 27 - HA LYS+ 112 21.66 +/- 0.36 0.009% * 28.0508% (0.98 0.02 0.02) = 0.012% HN THR 23 - HA LYS+ 112 24.99 +/- 0.52 0.004% * 15.0563% (0.53 0.02 0.02) = 0.003% HN LYS+ 81 - HA LYS+ 112 24.32 +/- 0.39 0.005% * 7.9567% (0.28 0.02 0.02) = 0.002% Distance limit 3.70 A violated in 19 structures by 0.85 A, eliminated. Peak unassigned. Peak 3214 (8.48, 3.46, 61.33 ppm): 5 chemical-shift based assignments, quality = 0.923, support = 5.74, residual support = 234.3: O HN LYS+ 112 - HA LYS+ 112 2.80 +/- 0.03 99.991% * 99.0316% (0.92 5.74 234.28) = 100.000% kept HN THR 46 - HA LYS+ 112 15.74 +/- 0.32 0.003% * 0.1675% (0.45 0.02 0.02) = 0.000% HN MET 92 - HA LYS+ 112 14.57 +/- 0.46 0.005% * 0.1039% (0.28 0.02 0.02) = 0.000% HN LYS+ 74 - HA LYS+ 112 19.00 +/- 0.26 0.001% * 0.3241% (0.87 0.02 0.02) = 0.000% HN MET 11 - HA LYS+ 112 37.28 +/- 1.63 0.000% * 0.3729% (1.00 0.02 0.02) = 0.000% Distance limit 3.26 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 = 6.27, residual support = 234.3: HN LYS+ 112 - HG2 LYS+ 112 3.09 +/- 0.54 99.993% * 98.9839% (0.41 6.27 234.28) = 100.000% kept HN VAL 75 - HG2 LYS+ 112 16.72 +/- 1.20 0.005% * 0.2372% (0.31 0.02 0.02) = 0.000% HN ASP- 78 - HG2 LYS+ 112 20.09 +/- 1.37 0.002% * 0.5873% (0.76 0.02 0.02) = 0.000% HN MET 11 - HG2 LYS+ 112 37.51 +/- 2.07 0.000% * 0.1916% (0.25 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.03 A, kept. Peak 3216 (7.27, 0.36, 25.56 ppm): 5 chemical-shift based assignments, quality = 0.684, support = 0.0194, residual support = 0.0194: HN PHE 59 - HG2 LYS+ 112 6.90 +/- 1.00 62.086% * 17.7173% (0.53 0.02 0.02) = 50.145% kept QE PHE 59 - HG2 LYS+ 112 7.62 +/- 0.55 34.054% * 30.2011% (0.90 0.02 0.02) = 46.884% kept QD PHE 60 - HG2 LYS+ 112 11.15 +/- 1.06 3.383% * 15.0977% (0.45 0.02 0.02) = 2.328% HN LYS+ 66 - HG2 LYS+ 112 15.63 +/- 0.82 0.448% * 31.0863% (0.92 0.02 0.02) = 0.635% HN LYS+ 81 - HG2 LYS+ 112 24.57 +/- 1.22 0.030% * 5.8976% (0.18 0.02 0.02) = 0.008% Distance limit 4.12 A violated in 20 structures by 2.22 A, eliminated. Peak unassigned. Peak 3217 (2.45, 0.36, 25.56 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 4.58, residual support = 234.3: O T QE LYS+ 112 - HG2 LYS+ 112 2.31 +/- 0.36 99.986% * 92.1820% (0.20 4.58 234.28) = 100.000% kept T HB3 ASP- 62 - HG2 LYS+ 112 10.74 +/- 0.86 0.012% * 2.0145% (0.99 0.02 0.02) = 0.000% HG3 MET 96 - HG2 LYS+ 112 17.26 +/- 0.79 0.001% * 1.3961% (0.69 0.02 0.02) = 0.000% HB3 PHE 45 - HG2 LYS+ 112 15.37 +/- 1.28 0.001% * 0.4022% (0.20 0.02 0.02) = 0.000% HB3 ASP- 86 - HG2 LYS+ 112 25.47 +/- 0.89 0.000% * 1.6977% (0.84 0.02 0.02) = 0.000% HG2 GLU- 29 - HG2 LYS+ 112 31.80 +/- 1.22 0.000% * 1.3961% (0.69 0.02 0.02) = 0.000% HG2 GLU- 36 - HG2 LYS+ 112 32.20 +/- 1.69 0.000% * 0.9112% (0.45 0.02 0.02) = 0.000% Distance limit 3.83 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 = 4.65, residual support = 234.3: O T QE LYS+ 112 - HG3 LYS+ 112 2.82 +/- 0.30 99.973% * 92.2793% (0.20 4.65 234.28) = 99.999% kept T HB3 ASP- 62 - HG3 LYS+ 112 11.63 +/- 0.83 0.023% * 1.9895% (0.99 0.02 0.02) = 0.000% HG3 MET 96 - HG3 LYS+ 112 18.47 +/- 0.80 0.002% * 1.3788% (0.69 0.02 0.02) = 0.000% HB3 PHE 45 - HG3 LYS+ 112 16.22 +/- 0.99 0.003% * 0.3972% (0.20 0.02 0.02) = 0.000% HB3 ASP- 86 - HG3 LYS+ 112 26.45 +/- 0.73 0.000% * 1.6766% (0.84 0.02 0.02) = 0.000% HG2 GLU- 29 - HG3 LYS+ 112 32.98 +/- 0.95 0.000% * 1.3788% (0.69 0.02 0.02) = 0.000% HG2 GLU- 36 - HG3 LYS+ 112 33.52 +/- 1.57 0.000% * 0.8999% (0.45 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.27, support = 0.0194, residual support = 0.0194: QE PHE 95 - HG3 LYS+ 112 7.07 +/- 0.68 99.022% * 6.9459% (0.28 0.02 0.02) = 97.111% kept HD1 TRP 49 - HG3 LYS+ 112 17.21 +/- 1.05 0.499% * 24.1093% (0.97 0.02 0.02) = 1.700% HN LEU 67 - HG3 LYS+ 112 18.21 +/- 0.73 0.356% * 17.1603% (0.69 0.02 0.02) = 0.863% HD2 HIS 22 - HG3 LYS+ 112 23.97 +/- 2.15 0.070% * 24.9820% (1.00 0.02 0.02) = 0.247% HN THR 23 - HG3 LYS+ 112 26.28 +/- 1.23 0.039% * 7.7106% (0.31 0.02 0.02) = 0.042% HD21 ASN 35 - HG3 LYS+ 112 31.65 +/- 1.16 0.014% * 19.0919% (0.76 0.02 0.02) = 0.038% Distance limit 4.26 A violated in 20 structures by 2.81 A, eliminated. Peak unassigned. Peak 3220 (8.51, 1.05, 25.56 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 5.98, residual support = 234.3: HN LYS+ 112 - HG3 LYS+ 112 3.20 +/- 0.22 99.995% * 98.9352% (0.41 5.98 234.28) = 100.000% kept HN VAL 75 - HG3 LYS+ 112 17.71 +/- 0.95 0.004% * 0.2486% (0.31 0.02 0.02) = 0.000% HN ASP- 78 - HG3 LYS+ 112 20.68 +/- 1.12 0.001% * 0.6155% (0.76 0.02 0.02) = 0.000% HN MET 11 - HG3 LYS+ 112 38.56 +/- 1.90 0.000% * 0.2008% (0.25 0.02 0.02) = 0.000% Distance limit 3.59 A violated in 0 structures by 0.00 A, kept. Peak 3221 (2.45, 1.20, 29.98 ppm): 7 chemical-shift based assignments, quality = 0.198, support = 3.74, residual support = 234.3: O QE LYS+ 112 - HD2 LYS+ 112 2.49 +/- 0.12 99.976% * 90.5801% (0.20 3.74 234.28) = 99.999% kept HB3 ASP- 62 - HD2 LYS+ 112 10.72 +/- 1.42 0.022% * 2.4273% (0.99 0.02 0.02) = 0.001% T HG3 MET 96 - HD2 LYS+ 112 19.29 +/- 0.73 0.000% * 1.6822% (0.69 0.02 0.02) = 0.000% HB3 PHE 45 - HD2 LYS+ 112 17.32 +/- 0.97 0.001% * 0.4847% (0.20 0.02 0.02) = 0.000% HB3 ASP- 86 - HD2 LYS+ 112 27.64 +/- 0.84 0.000% * 2.0456% (0.84 0.02 0.02) = 0.000% HG2 GLU- 29 - HD2 LYS+ 112 33.45 +/- 1.12 0.000% * 1.6822% (0.69 0.02 0.02) = 0.000% HG2 GLU- 36 - HD2 LYS+ 112 33.67 +/- 1.78 0.000% * 1.0980% (0.45 0.02 0.02) = 0.000% Distance limit 3.66 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 = 234.3: O HG2 LYS+ 112 - HD3 LYS+ 112 2.65 +/- 0.17 99.984% * 99.2484% (0.85 5.70 234.28) = 100.000% kept QG1 VAL 42 - HD3 LYS+ 112 12.35 +/- 1.28 0.012% * 0.3846% (0.94 0.02 0.02) = 0.000% QB ALA 47 - HD3 LYS+ 112 14.40 +/- 0.98 0.004% * 0.3670% (0.89 0.02 0.02) = 0.000% Distance limit 3.42 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 = 234.3: O QE LYS+ 112 - HD3 LYS+ 112 2.26 +/- 0.11 99.983% * 89.4571% (0.19 3.30 234.28) = 100.000% kept HB3 ASP- 62 - HD3 LYS+ 112 10.21 +/- 1.51 0.016% * 2.7167% (0.94 0.02 0.02) = 0.000% HG3 MET 96 - HD3 LYS+ 112 18.43 +/- 1.22 0.000% * 1.8828% (0.65 0.02 0.02) = 0.000% HB3 PHE 45 - HD3 LYS+ 112 17.17 +/- 1.37 0.001% * 0.5424% (0.19 0.02 0.02) = 0.000% HB3 ASP- 86 - HD3 LYS+ 112 27.15 +/- 1.17 0.000% * 2.2894% (0.79 0.02 0.02) = 0.000% HG2 GLU- 29 - HD3 LYS+ 112 32.89 +/- 1.70 0.000% * 1.8828% (0.65 0.02 0.02) = 0.000% HG2 GLU- 36 - HD3 LYS+ 112 32.74 +/- 2.17 0.000% * 1.2288% (0.42 0.02 0.02) = 0.000% Distance limit 3.95 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 = 4.58, residual support = 234.3: O T HG2 LYS+ 112 - QE LYS+ 112 2.31 +/- 0.36 99.876% * 98.7902% (0.75 4.58 234.28) = 100.000% kept QG1 VAL 42 - QE LYS+ 112 10.21 +/- 0.87 0.018% * 0.4764% (0.83 0.02 0.02) = 0.000% QG1 VAL 42 - HB3 ASP- 62 8.68 +/- 0.51 0.083% * 0.0975% (0.17 0.02 0.02) = 0.000% QB ALA 47 - QE LYS+ 112 11.53 +/- 0.82 0.009% * 0.4547% (0.79 0.02 0.02) = 0.000% T HG2 LYS+ 112 - HB3 ASP- 62 10.74 +/- 0.86 0.012% * 0.0882% (0.15 0.02 0.02) = 0.000% QB ALA 47 - HB3 ASP- 62 15.55 +/- 0.42 0.002% * 0.0930% (0.16 0.02 0.02) = 0.000% Distance limit 3.45 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 = 7.38: QD1 ILE 56 - QE LYS+ 112 2.33 +/- 0.62 99.368% * 88.7675% (0.44 1.45 7.38) = 99.998% kept QG2 VAL 18 - HB3 ASP- 62 7.44 +/- 0.39 0.360% * 0.1953% (0.07 0.02 0.02) = 0.001% QD1 ILE 56 - HB3 ASP- 62 7.91 +/- 0.18 0.206% * 0.2500% (0.09 0.02 0.02) = 0.001% QG2 VAL 18 - QE LYS+ 112 10.92 +/- 0.99 0.014% * 0.9548% (0.34 0.02 0.02) = 0.000% QG2 THR 46 - QE LYS+ 112 11.86 +/- 0.79 0.009% * 0.7168% (0.26 0.02 0.02) = 0.000% QG1 VAL 43 - QE LYS+ 112 13.80 +/- 0.83 0.004% * 1.5024% (0.54 0.02 0.02) = 0.000% QD2 LEU 73 - QE LYS+ 112 14.83 +/- 1.02 0.003% * 1.8596% (0.67 0.02 0.02) = 0.000% QD2 LEU 73 - HB3 ASP- 62 12.68 +/- 0.53 0.013% * 0.3805% (0.14 0.02 0.02) = 0.000% QG1 VAL 41 - QE LYS+ 112 16.81 +/- 0.82 0.001% * 1.9398% (0.70 0.02 0.02) = 0.000% QG1 VAL 43 - HB3 ASP- 62 13.61 +/- 0.40 0.008% * 0.3074% (0.11 0.02 0.02) = 0.000% QG1 VAL 41 - HB3 ASP- 62 15.57 +/- 0.51 0.004% * 0.3969% (0.14 0.02 0.02) = 0.000% QG2 THR 46 - HB3 ASP- 62 13.24 +/- 0.38 0.009% * 0.1467% (0.05 0.02 0.02) = 0.000% HG LEU 31 - QE LYS+ 112 22.44 +/- 1.00 0.000% * 2.1438% (0.77 0.02 0.02) = 0.000% HG LEU 31 - HB3 ASP- 62 21.98 +/- 0.74 0.001% * 0.4386% (0.16 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.02 A, kept. Peak 3226 (1.06, 2.43, 41.54 ppm): 10 chemical-shift based assignments, quality = 0.806, support = 4.65, residual support = 234.3: O T HG3 LYS+ 112 - QE LYS+ 112 2.82 +/- 0.30 96.095% * 98.8167% (0.81 4.65 234.28) = 99.996% kept HG LEU 63 - HB3 ASP- 62 5.47 +/- 1.12 3.689% * 0.0809% (0.15 0.02 42.54) = 0.003% HG LEU 63 - QE LYS+ 112 9.14 +/- 1.46 0.141% * 0.3953% (0.75 0.02 0.02) = 0.001% QG2 VAL 108 - QE LYS+ 112 10.58 +/- 0.56 0.042% * 0.1099% (0.21 0.02 0.02) = 0.000% T HG3 LYS+ 112 - HB3 ASP- 62 11.63 +/- 0.83 0.022% * 0.0870% (0.16 0.02 0.02) = 0.000% T QG2 VAL 24 - QE LYS+ 112 20.86 +/- 0.79 0.001% * 0.3368% (0.64 0.02 0.02) = 0.000% HB2 LEU 104 - QE LYS+ 112 16.70 +/- 0.87 0.003% * 0.0680% (0.13 0.02 0.02) = 0.000% QG2 VAL 108 - HB3 ASP- 62 15.53 +/- 0.54 0.004% * 0.0225% (0.04 0.02 0.02) = 0.000% HB2 LEU 104 - HB3 ASP- 62 16.54 +/- 0.75 0.003% * 0.0139% (0.03 0.02 0.02) = 0.000% QG2 VAL 24 - HB3 ASP- 62 22.14 +/- 0.33 0.000% * 0.0689% (0.13 0.02 0.02) = 0.000% Distance limit 3.31 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 = 0.456, support = 0.0196, residual support = 0.0196: T QG2 VAL 107 - QE LYS+ 112 6.47 +/- 0.40 34.828% * 12.9407% (0.51 0.02 0.02) = 51.006% kept HG13 ILE 119 - QE LYS+ 112 7.19 +/- 1.02 21.787% * 13.8021% (0.54 0.02 0.02) = 34.032% kept HG13 ILE 119 - HB3 ASP- 62 6.42 +/- 0.81 40.116% * 2.8239% (0.11 0.02 0.02) = 12.821% kept HG2 LYS+ 121 - QE LYS+ 112 13.72 +/- 1.07 0.390% * 17.8210% (0.70 0.02 0.02) = 0.787% QG2 VAL 107 - HB3 ASP- 62 10.39 +/- 0.36 2.005% * 2.6477% (0.10 0.02 0.02) = 0.601% QB ALA 20 - QE LYS+ 112 15.60 +/- 0.91 0.182% * 21.2883% (0.83 0.02 0.02) = 0.439% QB ALA 20 - HB3 ASP- 62 14.22 +/- 0.47 0.314% * 4.3556% (0.17 0.02 0.02) = 0.155% HG2 LYS+ 121 - HB3 ASP- 62 14.87 +/- 0.75 0.225% * 3.6462% (0.14 0.02 0.02) = 0.093% HG13 ILE 103 - QE LYS+ 112 17.77 +/- 0.89 0.081% * 4.2223% (0.17 0.02 0.02) = 0.039% HB3 LEU 31 - QE LYS+ 112 23.70 +/- 0.90 0.014% * 12.9407% (0.51 0.02 0.02) = 0.020% HB3 LEU 31 - HB3 ASP- 62 23.14 +/- 0.75 0.016% * 2.6477% (0.10 0.02 0.02) = 0.005% HG13 ILE 103 - HB3 ASP- 62 19.70 +/- 0.64 0.042% * 0.8639% (0.03 0.02 0.02) = 0.004% Distance limit 3.16 A violated in 20 structures by 2.22 A, eliminated. Peak unassigned. Peak 3228 (7.33, 2.43, 41.54 ppm): 14 chemical-shift based assignments, quality = 0.714, support = 0.234, residual support = 0.232: QD PHE 55 - QE LYS+ 112 3.54 +/- 0.65 84.880% * 67.8445% (0.72 0.24 0.24) = 98.527% kept QE PHE 95 - QE LYS+ 112 5.35 +/- 0.81 12.930% * 6.4657% (0.82 0.02 0.02) = 1.430% QE PHE 95 - HB3 ASP- 62 8.03 +/- 0.25 0.846% * 1.3229% (0.17 0.02 0.02) = 0.019% HN LEU 67 - HB3 ASP- 62 7.77 +/- 0.42 1.189% * 0.8731% (0.11 0.02 0.02) = 0.018% HN LEU 67 - QE LYS+ 112 13.97 +/- 1.28 0.036% * 4.2672% (0.54 0.02 0.02) = 0.003% QD PHE 55 - HB3 ASP- 62 11.79 +/- 0.47 0.080% * 1.1707% (0.15 0.02 0.02) = 0.002% HD1 TRP 49 - QE LYS+ 112 15.27 +/- 0.90 0.015% * 2.0359% (0.26 0.02 0.02) = 0.001% HE3 TRP 27 - QE LYS+ 112 19.76 +/- 1.10 0.004% * 5.2819% (0.67 0.02 0.02) = 0.000% HN THR 23 - QE LYS+ 112 22.22 +/- 1.19 0.002% * 6.3659% (0.81 0.02 0.02) = 0.000% HE3 TRP 27 - HB3 ASP- 62 19.09 +/- 0.32 0.005% * 1.0807% (0.14 0.02 0.02) = 0.000% HD2 HIS 22 - QE LYS+ 112 19.99 +/- 1.77 0.004% * 1.3054% (0.17 0.02 0.02) = 0.000% HN THR 23 - HB3 ASP- 62 22.41 +/- 0.30 0.002% * 1.3025% (0.16 0.02 0.02) = 0.000% HD1 TRP 49 - HB3 ASP- 62 20.49 +/- 0.44 0.003% * 0.4166% (0.05 0.02 0.02) = 0.000% HD2 HIS 22 - HB3 ASP- 62 19.71 +/- 1.10 0.004% * 0.2671% (0.03 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 4 structures by 0.12 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 = 3.41, residual support = 21.5: HN GLU- 114 - QB ASP- 113 2.37 +/- 0.18 98.812% * 98.0768% (0.84 3.41 21.45) = 99.992% kept HN GLN 116 - QB ASP- 113 5.19 +/- 0.10 0.998% * 0.6743% (0.98 0.02 1.50) = 0.007% HN THR 118 - QB ASP- 113 6.95 +/- 0.26 0.185% * 0.5509% (0.80 0.02 0.02) = 0.001% HN PHE 60 - QB ASP- 113 12.64 +/- 0.21 0.005% * 0.3895% (0.57 0.02 0.02) = 0.000% HN LEU 71 - QB ASP- 113 21.21 +/- 0.44 0.000% * 0.3084% (0.45 0.02 0.02) = 0.000% Distance limit 3.85 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 = 3.19, residual support = 13.6: O HN ASP- 113 - QB ASP- 113 2.12 +/- 0.07 99.999% * 99.8881% (0.98 3.19 13.57) = 100.000% kept HN MET 92 - QB ASP- 113 14.51 +/- 0.54 0.001% * 0.1119% (0.18 0.02 0.02) = 0.000% Distance limit 3.54 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 = 0.401, support = 0.0195, residual support = 0.0195: T QG1 ILE 56 - HA ASP- 113 8.81 +/- 0.23 97.831% * 20.6001% (0.41 0.02 0.02) = 97.477% kept HB ILE 89 - HA ASP- 113 20.01 +/- 0.47 0.731% * 46.2556% (0.92 0.02 0.02) = 1.635% T HB3 LYS+ 99 - HA ASP- 113 21.79 +/- 0.66 0.440% * 26.3630% (0.53 0.02 0.02) = 0.561% HB VAL 43 - HA ASP- 113 18.98 +/- 0.34 0.999% * 6.7814% (0.14 0.02 0.02) = 0.328% Distance limit 3.70 A violated in 20 structures by 5.11 A, eliminated. Peak unassigned. Peak 3233 (8.17, 4.14, 59.59 ppm): 10 chemical-shift based assignments, quality = 0.727, support = 4.28, residual support = 46.4: O HN GLU- 114 - HA GLU- 114 2.84 +/- 0.01 51.064% * 26.1792% (0.84 3.87 40.63) = 72.930% kept O HN GLN 116 - HA LEU 115 3.63 +/- 0.02 11.790% * 27.5940% (0.45 7.55 94.14) = 17.749% kept HN GLN 116 - HA GLU- 114 4.61 +/- 0.17 2.876% * 24.4387% (0.98 3.08 0.35) = 3.834% kept HN THR 118 - HA GLU- 114 3.98 +/- 0.24 7.545% * 5.3089% (0.80 0.82 0.39) = 2.185% HN THR 118 - HA LEU 115 3.22 +/- 0.15 24.893% * 1.4174% (0.37 0.47 0.02) = 1.925% HN GLU- 114 - HA LEU 115 5.01 +/- 0.07 1.703% * 14.8218% (0.38 4.76 18.04) = 1.377% HN PHE 60 - HA LEU 115 7.83 +/- 0.32 0.121% * 0.0422% (0.26 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 12.56 +/- 0.32 0.007% * 0.0918% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 16.27 +/- 0.40 0.001% * 0.0334% (0.21 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 19.95 +/- 0.54 0.000% * 0.0727% (0.45 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.533, support = 6.91, residual support = 175.9: O HN LEU 115 - HA LEU 115 2.78 +/- 0.02 80.233% * 39.5882% (0.41 7.48 227.99) = 75.191% kept O HN LEU 115 - HA GLU- 114 3.59 +/- 0.03 17.472% * 59.9716% (0.90 5.21 18.04) = 24.806% kept HN ASP- 113 - HA GLU- 114 5.26 +/- 0.10 1.768% * 0.0713% (0.28 0.02 21.45) = 0.003% HN ASP- 113 - HA LEU 115 6.58 +/- 0.16 0.463% * 0.0328% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 9.58 +/- 0.23 0.049% * 0.1059% (0.41 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 11.65 +/- 0.44 0.015% * 0.2301% (0.90 0.02 0.02) = 0.000% Distance limit 3.32 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 = 0.797, support = 3.83, residual support = 38.9: O HN GLU- 114 - QB GLU- 114 2.75 +/- 0.18 92.536% * 38.7384% (0.81 3.88 40.63) = 95.680% kept HN GLN 116 - QB GLU- 114 5.21 +/- 0.22 2.041% * 49.8967% (0.95 4.26 0.35) = 2.718% kept HN THR 118 - QB GLU- 114 4.51 +/- 0.19 5.393% * 11.1224% (0.77 1.16 0.39) = 1.601% HN PHE 60 - QB GLU- 114 10.70 +/- 0.54 0.028% * 0.1353% (0.55 0.02 0.02) = 0.000% HN LEU 71 - QB GLU- 114 17.14 +/- 0.58 0.002% * 0.1071% (0.43 0.02 0.02) = 0.000% Distance limit 3.08 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 = 0.865, support = 5.07, residual support = 18.0: HN LEU 115 - QB GLU- 114 3.23 +/- 0.33 93.968% * 99.4856% (0.87 5.07 18.04) = 99.991% kept HN ASP- 113 - QB GLU- 114 5.18 +/- 0.29 5.807% * 0.1217% (0.27 0.02 21.45) = 0.008% HN PHE 97 - QB GLU- 114 9.00 +/- 0.46 0.225% * 0.3927% (0.87 0.02 0.02) = 0.001% Distance limit 3.34 A violated in 0 structures by 0.05 A, kept. Peak 3237 (8.17, 2.31, 37.32 ppm): 5 chemical-shift based assignments, quality = 0.833, support = 4.66, residual support = 40.6: HN GLU- 114 - QG GLU- 114 1.83 +/- 0.25 99.478% * 98.5837% (0.83 4.66 40.63) = 99.998% kept HN GLN 116 - QG GLU- 114 4.87 +/- 0.49 0.323% * 0.4966% (0.98 0.02 0.35) = 0.002% HN THR 118 - QG GLU- 114 5.46 +/- 0.35 0.195% * 0.4057% (0.80 0.02 0.39) = 0.001% HN PHE 60 - QG GLU- 114 10.24 +/- 0.70 0.004% * 0.2868% (0.56 0.02 0.02) = 0.000% HN LEU 71 - QG GLU- 114 17.83 +/- 0.56 0.000% * 0.2272% (0.45 0.02 0.02) = 0.000% Distance limit 3.48 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 = 5.77, residual support = 18.0: HN LEU 115 - QG GLU- 114 2.47 +/- 0.72 99.920% * 98.5367% (0.45 5.77 18.04) = 100.000% kept HN PHE 97 - QG GLU- 114 9.84 +/- 0.43 0.079% * 0.3416% (0.45 0.02 0.02) = 0.000% HN ASN 35 - QG GLU- 114 22.47 +/- 0.48 0.001% * 0.4009% (0.52 0.02 0.02) = 0.000% HN ALA 12 - QG GLU- 114 31.52 +/- 1.23 0.000% * 0.7208% (0.94 0.02 0.02) = 0.000% Distance limit 4.03 A violated in 0 structures by 0.01 A, kept. Peak 3239 (1.10, 2.31, 37.32 ppm): 6 chemical-shift based assignments, quality = 0.978, support = 1.28, residual support = 3.75: QG1 VAL 107 - QG GLU- 114 3.23 +/- 0.21 98.918% * 96.3053% (0.98 1.28 3.75) = 99.989% kept HD3 LYS+ 112 - QG GLU- 114 7.55 +/- 0.87 0.729% * 1.2829% (0.83 0.02 0.58) = 0.010% HG13 ILE 119 - QG GLU- 114 8.40 +/- 0.73 0.345% * 0.3420% (0.22 0.02 0.02) = 0.001% QG1 VAL 24 - QG GLU- 114 18.73 +/- 1.47 0.003% * 1.4179% (0.92 0.02 0.02) = 0.000% QG2 VAL 24 - QG GLU- 114 18.50 +/- 0.52 0.003% * 0.2690% (0.17 0.02 0.02) = 0.000% HB3 LEU 31 - QG GLU- 114 20.71 +/- 0.56 0.002% * 0.3830% (0.25 0.02 0.02) = 0.000% Distance limit 3.23 A violated in 3 structures by 0.09 A, kept. Peak 3240 (1.14, 2.00, 29.90 ppm): 6 chemical-shift based assignments, quality = 0.585, support = 0.75, residual support = 3.75: T QG2 VAL 107 - QB GLU- 114 2.78 +/- 0.47 99.542% * 87.3820% (0.59 0.75 3.75) = 99.986% kept HG2 LYS+ 121 - QB GLU- 114 8.55 +/- 0.77 0.192% * 3.2090% (0.81 0.02 0.02) = 0.007% HG13 ILE 119 - QB GLU- 114 8.12 +/- 0.66 0.230% * 2.4853% (0.62 0.02 0.02) = 0.007% HG13 ILE 103 - QB GLU- 114 11.40 +/- 0.60 0.033% * 0.7603% (0.19 0.02 0.02) = 0.000% QB ALA 20 - QB GLU- 114 17.65 +/- 0.54 0.002% * 3.8333% (0.96 0.02 0.02) = 0.000% HB3 LEU 31 - QB GLU- 114 20.12 +/- 0.59 0.001% * 2.3302% (0.59 0.02 0.02) = 0.000% Distance limit 3.06 A violated in 2 structures by 0.04 A, kept. Peak 3243 (4.12, 1.46, 42.01 ppm): 20 chemical-shift based assignments, quality = 0.923, support = 6.34, residual support = 228.0: O T HA LEU 115 - HB3 LEU 115 2.27 +/- 0.18 99.609% * 98.0645% (0.92 6.34 227.99) = 100.000% kept T HA GLU- 114 - HB3 LEU 115 6.31 +/- 0.23 0.293% * 0.1503% (0.45 0.02 18.04) = 0.000% HA ALA 34 - HB3 LEU 40 7.77 +/- 0.23 0.071% * 0.0315% (0.09 0.02 0.02) = 0.000% T HA ARG+ 54 - HB3 LEU 115 12.83 +/- 0.29 0.004% * 0.2801% (0.84 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 40 10.94 +/- 1.04 0.012% * 0.0239% (0.07 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 115 17.33 +/- 0.58 0.001% * 0.2435% (0.73 0.02 0.02) = 0.000% HA ALA 124 - HB3 LEU 40 13.61 +/- 1.26 0.003% * 0.0286% (0.09 0.02 0.02) = 0.000% T HA LEU 115 - HB3 LEU 40 14.41 +/- 0.40 0.002% * 0.0363% (0.11 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 40 14.64 +/- 0.43 0.002% * 0.0372% (0.11 0.02 0.02) = 0.000% HA ALA 34 - HB3 LEU 115 21.44 +/- 0.69 0.000% * 0.2685% (0.80 0.02 0.02) = 0.000% HA1 GLY 101 - HB3 LEU 115 21.01 +/- 1.06 0.000% * 0.2034% (0.61 0.02 0.02) = 0.000% HA ASN 28 - HB3 LEU 115 22.64 +/- 0.79 0.000% * 0.3172% (0.95 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 40 13.01 +/- 0.25 0.003% * 0.0088% (0.03 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 115 20.07 +/- 0.74 0.000% * 0.1035% (0.31 0.02 0.02) = 0.000% T HA GLU- 114 - HB3 LEU 40 17.36 +/- 0.43 0.001% * 0.0176% (0.05 0.02 0.02) = 0.000% HA THR 26 - HB3 LEU 115 25.00 +/- 0.76 0.000% * 0.0587% (0.18 0.02 0.02) = 0.000% T HA THR 26 - HB3 LEU 40 18.04 +/- 0.61 0.000% * 0.0069% (0.02 0.02 0.02) = 0.000% HA GLU- 36 - HB3 LEU 115 27.42 +/- 0.70 0.000% * 0.0747% (0.22 0.02 0.02) = 0.000% T HA ARG+ 54 - HB3 LEU 40 24.81 +/- 0.78 0.000% * 0.0329% (0.10 0.02 0.02) = 0.000% HA LYS+ 81 - HB3 LEU 40 22.56 +/- 0.46 0.000% * 0.0121% (0.04 0.02 0.02) = 0.000% Distance limit 3.44 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 = 6.15, residual support = 228.0: O T QD1 LEU 115 - HB3 LEU 115 2.37 +/- 0.28 99.990% * 99.5529% (0.87 6.15 227.99) = 100.000% kept QG1 VAL 75 - HB3 LEU 115 13.23 +/- 0.66 0.004% * 0.3661% (0.98 0.02 0.02) = 0.000% QG1 VAL 75 - HB3 LEU 40 14.37 +/- 0.99 0.003% * 0.0430% (0.12 0.02 0.02) = 0.000% T QD1 LEU 115 - HB3 LEU 40 14.35 +/- 0.59 0.002% * 0.0380% (0.10 0.02 0.02) = 0.000% Distance limit 3.31 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 = 7.35, residual support = 228.0: O T QD2 LEU 115 - HB3 LEU 115 2.61 +/- 0.36 78.355% * 97.3417% (0.45 7.35 227.99) = 99.984% kept QD1 LEU 63 - HB3 LEU 115 5.32 +/- 0.77 1.439% * 0.4732% (0.80 0.02 0.02) = 0.009% QD1 LEU 104 - HB3 LEU 40 4.04 +/- 1.03 18.598% * 0.0154% (0.03 0.02 0.02) = 0.004% QD2 LEU 63 - HB3 LEU 115 6.94 +/- 0.96 0.332% * 0.5455% (0.92 0.02 0.02) = 0.002% QD2 LEU 63 - HB3 LEU 40 7.46 +/- 1.35 0.382% * 0.0640% (0.11 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 40 6.49 +/- 0.24 0.428% * 0.0260% (0.04 0.02 18.21) = 0.000% QD1 LEU 63 - HB3 LEU 40 8.03 +/- 0.80 0.145% * 0.0555% (0.09 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 40 7.14 +/- 0.44 0.233% * 0.0154% (0.03 0.02 9.97) = 0.000% QD1 LEU 73 - HB3 LEU 40 9.20 +/- 0.51 0.054% * 0.0555% (0.09 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 115 12.04 +/- 0.83 0.010% * 0.1316% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HB3 LEU 115 14.99 +/- 0.67 0.002% * 0.4732% (0.80 0.02 0.02) = 0.000% QG2 VAL 41 - HB3 LEU 115 13.83 +/- 0.73 0.004% * 0.2218% (0.38 0.02 0.02) = 0.000% QD1 LEU 104 - HB3 LEU 115 13.13 +/- 0.69 0.006% * 0.1316% (0.22 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 115 17.82 +/- 0.74 0.001% * 0.2429% (0.41 0.02 0.02) = 0.000% T QD2 LEU 115 - HB3 LEU 40 13.02 +/- 0.64 0.006% * 0.0311% (0.05 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 115 16.96 +/- 1.48 0.001% * 0.1316% (0.22 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LEU 40 16.46 +/- 0.59 0.002% * 0.0285% (0.05 0.02 0.02) = 0.000% QD1 LEU 80 - HB3 LEU 40 15.99 +/- 1.54 0.002% * 0.0154% (0.03 0.02 0.02) = 0.000% Distance limit 3.29 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 = 0.967, support = 7.81, residual support = 87.1: HN GLN 116 - HB3 LEU 115 3.96 +/- 0.39 45.338% * 63.9539% (0.98 8.26 94.14) = 91.451% kept HN GLU- 114 - HB3 LEU 115 5.48 +/- 0.39 6.969% * 24.4517% (0.84 3.71 18.04) = 5.374% kept HN THR 118 - HB3 LEU 115 5.24 +/- 0.13 8.805% * 11.3669% (0.80 1.80 0.02) = 3.157% kept HN LEU 71 - HB3 LEU 40 4.44 +/- 0.99 35.881% * 0.0083% (0.05 0.02 0.02) = 0.009% HN PHE 60 - HB3 LEU 115 6.54 +/- 0.69 2.946% * 0.0894% (0.57 0.02 0.02) = 0.008% HN LEU 71 - HB3 LEU 115 16.81 +/- 0.66 0.008% * 0.0708% (0.45 0.02 0.02) = 0.000% HN THR 118 - HB3 LEU 40 14.28 +/- 0.28 0.021% * 0.0148% (0.09 0.02 0.02) = 0.000% HN PHE 60 - HB3 LEU 40 14.01 +/- 0.80 0.022% * 0.0105% (0.07 0.02 0.02) = 0.000% HN GLN 116 - HB3 LEU 40 17.29 +/- 0.40 0.006% * 0.0182% (0.12 0.02 0.02) = 0.000% HN GLU- 114 - HB3 LEU 40 18.91 +/- 0.36 0.004% * 0.0155% (0.10 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 3247 (8.40, 1.46, 42.01 ppm): 6 chemical-shift based assignments, quality = 0.897, support = 7.27, residual support = 228.0: O HN LEU 115 - HB3 LEU 115 3.12 +/- 0.28 98.200% * 99.5667% (0.90 7.27 227.99) = 99.998% kept HN ASP- 113 - HB3 LEU 115 6.27 +/- 0.57 1.543% * 0.0850% (0.28 0.02 0.02) = 0.001% HN PHE 97 - HB3 LEU 115 10.65 +/- 0.60 0.076% * 0.2741% (0.90 0.02 0.02) = 0.000% HN PHE 97 - HB3 LEU 40 9.18 +/- 0.40 0.175% * 0.0322% (0.11 0.02 1.72) = 0.000% HN LEU 115 - HB3 LEU 40 17.09 +/- 0.37 0.004% * 0.0322% (0.11 0.02 0.02) = 0.000% HN ASP- 113 - HB3 LEU 40 20.91 +/- 0.36 0.001% * 0.0100% (0.03 0.02 0.02) = 0.000% Distance limit 3.25 A violated in 0 structures by 0.04 A, kept. Peak 3248 (3.47, 1.98, 42.01 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 0.75, residual support = 2.21: T HA LYS+ 112 - HB2 LEU 115 2.38 +/- 0.45 99.985% * 96.1906% (0.69 0.75 2.21) = 100.000% kept HB2 HIS 122 - HB2 LEU 115 13.25 +/- 0.31 0.007% * 1.5352% (0.41 0.02 0.02) = 0.000% HB THR 46 - HB2 LEU 115 13.35 +/- 0.46 0.008% * 0.7390% (0.20 0.02 0.02) = 0.000% HB2 HIS 22 - HB2 LEU 115 23.46 +/- 1.12 0.000% * 1.5352% (0.41 0.02 0.02) = 0.000% Distance limit 3.71 A violated in 0 structures by 0.00 A, kept. Peak 3249 (7.33, 1.98, 42.01 ppm): 7 chemical-shift based assignments, quality = 0.98, support = 1.5, residual support = 6.29: QE PHE 95 - HB2 LEU 115 3.67 +/- 0.38 96.277% * 95.1014% (0.98 1.50 6.29) = 99.955% kept QD PHE 55 - HB2 LEU 115 6.58 +/- 0.66 3.683% * 1.1221% (0.87 0.02 0.02) = 0.045% HN LEU 67 - HB2 LEU 115 15.07 +/- 0.50 0.022% * 0.8369% (0.65 0.02 0.02) = 0.000% HE3 TRP 27 - HB2 LEU 115 19.52 +/- 0.59 0.005% * 1.0359% (0.80 0.02 0.02) = 0.000% HD1 TRP 49 - HB2 LEU 115 17.40 +/- 0.47 0.009% * 0.3993% (0.31 0.02 0.02) = 0.000% HN THR 23 - HB2 LEU 115 23.15 +/- 0.68 0.002% * 1.2484% (0.97 0.02 0.02) = 0.000% HD2 HIS 22 - HB2 LEU 115 21.49 +/- 1.76 0.003% * 0.2560% (0.20 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 2 structures by 0.10 A, kept. Peak 3250 (8.18, 1.98, 42.01 ppm): 5 chemical-shift based assignments, quality = 0.78, support = 7.39, residual support = 90.8: HN GLN 116 - HB2 LEU 115 3.19 +/- 0.31 80.532% * 79.8391% (0.80 7.54 94.14) = 95.581% kept HN GLU- 114 - HB2 LEU 115 4.27 +/- 0.14 15.153% * 19.5428% (0.34 4.33 18.04) = 4.402% kept HN THR 118 - HB2 LEU 115 5.36 +/- 0.12 3.809% * 0.2594% (0.98 0.02 0.02) = 0.015% HN PHE 60 - HB2 LEU 115 7.72 +/- 0.39 0.506% * 0.2594% (0.98 0.02 0.02) = 0.002% HN GLU- 15 - HB2 LEU 115 24.39 +/- 0.78 0.000% * 0.0993% (0.38 0.02 0.02) = 0.000% Distance limit 3.33 A violated in 0 structures by 0.02 A, kept. Peak 3251 (8.40, 1.98, 42.01 ppm): 3 chemical-shift based assignments, quality = 0.897, support = 7.15, residual support = 228.0: O HN LEU 115 - HB2 LEU 115 2.07 +/- 0.11 99.212% * 99.6347% (0.90 7.15 227.99) = 99.999% kept HN ASP- 113 - HB2 LEU 115 4.77 +/- 0.35 0.785% * 0.0865% (0.28 0.02 0.02) = 0.001% HN PHE 97 - HB2 LEU 115 11.67 +/- 0.46 0.003% * 0.2789% (0.90 0.02 0.02) = 0.000% Distance limit 3.12 A violated in 0 structures by 0.00 A, kept. Peak 3252 (8.17, 4.12, 59.41 ppm): 15 chemical-shift based assignments, quality = 0.598, support = 5.71, residual support = 66.8: O HN GLN 116 - HA LEU 115 3.63 +/- 0.02 11.788% * 53.9751% (0.82 7.55 94.14) = 57.269% kept O HN GLU- 114 - HA GLU- 114 2.84 +/- 0.01 51.053% * 6.4479% (0.19 3.87 40.63) = 29.630% kept HN THR 118 - HA LEU 115 3.22 +/- 0.15 24.888% * 2.7726% (0.67 0.47 0.02) = 6.211% kept HN GLU- 114 - HA LEU 115 5.01 +/- 0.07 1.703% * 28.9921% (0.70 4.76 18.04) = 4.443% kept HN GLN 116 - HA GLU- 114 4.61 +/- 0.17 2.875% * 6.0192% (0.22 3.08 0.35) = 1.558% HN THR 118 - HA GLU- 114 3.98 +/- 0.24 7.543% * 1.3076% (0.18 0.82 0.39) = 0.888% HN PHE 60 - HA LEU 115 7.83 +/- 0.32 0.121% * 0.0826% (0.47 0.02 0.02) = 0.001% HN PHE 60 - HA ARG+ 54 10.92 +/- 0.15 0.016% * 0.0463% (0.27 0.02 0.02) = 0.000% HN GLN 116 - HA ARG+ 54 14.69 +/- 0.36 0.003% * 0.0802% (0.46 0.02 0.02) = 0.000% HN PHE 60 - HA GLU- 114 12.56 +/- 0.32 0.007% * 0.0226% (0.13 0.02 0.02) = 0.000% HN GLU- 114 - HA ARG+ 54 15.76 +/- 0.56 0.002% * 0.0683% (0.39 0.02 0.02) = 0.000% HN LEU 71 - HA LEU 115 16.27 +/- 0.40 0.001% * 0.0654% (0.37 0.02 0.02) = 0.000% HN THR 118 - HA ARG+ 54 17.68 +/- 0.31 0.001% * 0.0655% (0.37 0.02 0.02) = 0.000% HN LEU 71 - HA GLU- 114 19.95 +/- 0.54 0.000% * 0.0179% (0.10 0.02 0.02) = 0.000% HN LEU 71 - HA ARG+ 54 24.09 +/- 0.33 0.000% * 0.0367% (0.21 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.727, support = 7.39, residual support = 219.6: O HN LEU 115 - HA LEU 115 2.78 +/- 0.02 80.225% * 83.4253% (0.75 7.48 227.99) = 96.011% kept O HN LEU 115 - HA GLU- 114 3.59 +/- 0.03 17.471% * 15.9133% (0.20 5.21 18.04) = 3.988% kept HN ASP- 113 - HA GLU- 114 5.26 +/- 0.10 1.767% * 0.0189% (0.06 0.02 21.45) = 0.000% HN ASP- 113 - HA LEU 115 6.58 +/- 0.16 0.463% * 0.0692% (0.23 0.02 0.02) = 0.000% HN PHE 97 - HA LEU 115 9.58 +/- 0.23 0.049% * 0.2232% (0.75 0.02 0.02) = 0.000% HN PHE 97 - HA GLU- 114 11.65 +/- 0.44 0.015% * 0.0611% (0.20 0.02 0.02) = 0.000% HN LEU 115 - HA ARG+ 54 14.51 +/- 0.47 0.004% * 0.1251% (0.42 0.02 0.02) = 0.000% HN ASP- 113 - HA ARG+ 54 14.28 +/- 0.39 0.004% * 0.0388% (0.13 0.02 0.02) = 0.000% HN PHE 97 - HA ARG+ 54 20.98 +/- 0.28 0.000% * 0.1251% (0.42 0.02 0.02) = 0.000% Distance limit 3.34 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 = 7.38, residual support = 228.0: HN LEU 115 - HG LEU 115 3.74 +/- 0.58 90.581% * 99.4354% (0.78 7.38 227.99) = 99.991% kept HN ASP- 113 - HG LEU 115 5.82 +/- 1.20 7.036% * 0.0836% (0.24 0.02 0.02) = 0.007% HN PHE 97 - HG LEU 40 7.48 +/- 0.48 2.211% * 0.0915% (0.26 0.02 1.72) = 0.002% HN PHE 97 - HG LEU 115 12.48 +/- 0.91 0.142% * 0.2695% (0.78 0.02 0.02) = 0.000% HN LEU 115 - HG LEU 40 15.68 +/- 0.41 0.023% * 0.0915% (0.26 0.02 0.02) = 0.000% HN ASP- 113 - HG LEU 40 19.52 +/- 0.42 0.006% * 0.0284% (0.08 0.02 0.02) = 0.000% Distance limit 3.83 A violated in 7 structures by 0.23 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 10.26 +/- 0.51 100.000% *100.0000% (0.87 0.02 0.02) = 100.000% kept Distance limit 3.85 A violated in 20 structures by 6.41 A, eliminated. Peak unassigned. Peak 3256 (7.32, 0.43, 25.13 ppm): 6 chemical-shift based assignments, quality = 0.565, support = 1.5, residual support = 6.28: QE PHE 95 - QD1 LEU 115 2.55 +/- 0.64 91.569% * 93.5487% (0.57 1.50 6.29) = 99.796% kept QD PHE 55 - QD1 LEU 115 4.48 +/- 0.48 8.412% * 2.0841% (0.95 0.02 0.02) = 0.204% HN LEU 67 - QD1 LEU 115 11.68 +/- 0.43 0.015% * 0.4360% (0.20 0.02 0.02) = 0.000% HE3 TRP 27 - QD1 LEU 115 16.29 +/- 0.62 0.002% * 2.1595% (0.98 0.02 0.02) = 0.000% HN THR 23 - QD1 LEU 115 18.98 +/- 0.76 0.001% * 1.1591% (0.53 0.02 0.02) = 0.000% HN LYS+ 81 - QD1 LEU 115 19.01 +/- 0.63 0.001% * 0.6126% (0.28 0.02 0.02) = 0.000% Distance limit 3.13 A violated in 2 structures by 0.09 A, kept. Peak 3257 (7.19, 0.43, 25.13 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 3.39, residual support = 21.0: QD PHE 59 - QD1 LEU 115 2.59 +/- 0.52 99.982% * 98.3150% (0.95 3.39 20.98) = 100.000% kept HH2 TRP 49 - QD1 LEU 115 12.01 +/- 0.55 0.016% * 0.5125% (0.84 0.02 0.02) = 0.000% HE21 GLN 30 - QD1 LEU 115 17.40 +/- 0.92 0.002% * 0.5921% (0.97 0.02 0.02) = 0.000% HD1 TRP 27 - QD1 LEU 115 18.91 +/- 0.63 0.001% * 0.5804% (0.95 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 1 structures by 0.02 A, kept. Peak 3258 (7.03, 0.59, 23.43 ppm): 2 chemical-shift based assignments, quality = 0.836, support = 0.02, residual support = 6.29: QD PHE 95 - QD2 LEU 115 4.78 +/- 0.38 99.748% * 75.7271% (0.84 0.02 6.29) = 99.919% kept HN ALA 47 - QD2 LEU 115 13.14 +/- 0.40 0.252% * 24.2729% (0.27 0.02 0.02) = 0.081% Distance limit 3.46 A violated in 20 structures by 1.33 A, eliminated. Peak unassigned. Peak 3259 (7.25, 0.59, 23.43 ppm): 5 chemical-shift based assignments, quality = 0.893, support = 2.75, residual support = 21.0: QE PHE 59 - QD2 LEU 115 3.22 +/- 0.37 78.555% * 83.9967% (0.89 2.86 20.98) = 95.436% kept HN PHE 59 - QD2 LEU 115 4.14 +/- 0.49 20.757% * 15.1929% (0.93 0.49 20.98) = 4.561% kept HN HIS 122 - QD2 LEU 115 7.38 +/- 0.27 0.550% * 0.2856% (0.43 0.02 0.02) = 0.002% HN LYS+ 66 - QD2 LEU 115 9.40 +/- 0.69 0.133% * 0.2856% (0.43 0.02 0.02) = 0.001% HH2 TRP 87 - QD2 LEU 115 16.24 +/- 0.63 0.005% * 0.2391% (0.36 0.02 0.02) = 0.000% Distance limit 2.89 A violated in 6 structures by 0.21 A, kept. Peak 3260 (1.01, 4.01, 60.31 ppm): 8 chemical-shift based assignments, quality = 0.607, support = 4.0, residual support = 14.6: T QD1 ILE 119 - HA GLN 116 3.22 +/- 0.17 99.743% * 97.9060% (0.61 4.00 14.56) = 99.999% kept QD1 LEU 67 - HA GLN 116 10.51 +/- 1.99 0.134% * 0.2754% (0.34 0.02 0.02) = 0.000% QG2 VAL 108 - HA GLN 116 11.26 +/- 0.79 0.061% * 0.1598% (0.20 0.02 0.02) = 0.000% QD2 LEU 40 - HA GLN 116 12.75 +/- 0.30 0.027% * 0.3030% (0.38 0.02 0.02) = 0.000% QG2 ILE 103 - HA GLN 116 13.67 +/- 0.37 0.018% * 0.2013% (0.25 0.02 0.02) = 0.000% HB2 LEU 104 - HA GLN 116 14.82 +/- 0.43 0.011% * 0.2492% (0.31 0.02 0.02) = 0.000% HB VAL 75 - HA GLN 116 19.15 +/- 0.69 0.002% * 0.7638% (0.95 0.02 0.02) = 0.000% HG3 LYS+ 74 - HA GLN 116 18.52 +/- 0.63 0.003% * 0.1414% (0.18 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.02 A, kept. Peak 3261 (0.59, 4.01, 60.31 ppm): 7 chemical-shift based assignments, quality = 0.923, support = 6.31, residual support = 94.1: QD2 LEU 115 - HA GLN 116 2.01 +/- 0.19 99.782% * 98.5634% (0.92 6.31 94.14) = 99.999% kept QD1 LEU 63 - HA GLN 116 6.62 +/- 0.68 0.114% * 0.3320% (0.98 0.02 0.02) = 0.000% QD2 LEU 63 - HA GLN 116 6.74 +/- 0.84 0.103% * 0.1518% (0.45 0.02 0.02) = 0.000% QD1 LEU 104 - HA GLN 116 13.68 +/- 0.61 0.001% * 0.2326% (0.69 0.02 0.02) = 0.000% QD1 LEU 73 - HA GLN 116 17.81 +/- 0.44 0.000% * 0.3320% (0.98 0.02 0.02) = 0.000% QD2 LEU 80 - HA GLN 116 21.68 +/- 0.46 0.000% * 0.3037% (0.90 0.02 0.02) = 0.000% QG1 VAL 83 - HA GLN 116 22.07 +/- 0.37 0.000% * 0.0844% (0.25 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 3262 (7.93, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.566, support = 2.73, residual support = 14.6: HN ILE 119 - HA GLN 116 3.40 +/- 0.10 99.996% * 97.3955% (0.57 2.73 14.56) = 100.000% kept HN CYS 21 - HA GLN 116 21.95 +/- 0.49 0.001% * 1.2141% (0.97 0.02 0.02) = 0.000% HN ILE 89 - HA GLN 116 20.70 +/- 0.35 0.002% * 0.4291% (0.34 0.02 0.02) = 0.000% HN LYS+ 33 - HA GLN 116 26.67 +/- 0.36 0.000% * 0.7123% (0.57 0.02 0.02) = 0.000% HN SER 37 - HA GLN 116 26.26 +/- 0.35 0.000% * 0.2490% (0.20 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 A, kept. Peak 3263 (8.17, 4.01, 60.31 ppm): 5 chemical-shift based assignments, quality = 0.956, support = 6.82, residual support = 109.2: O HN GLN 116 - HA GLN 116 2.72 +/- 0.01 93.080% * 73.4573% (0.98 6.99 111.86) = 97.578% kept HN THR 118 - HA GLN 116 4.25 +/- 0.14 6.489% * 26.1458% (0.80 3.04 0.02) = 2.421% HN GLU- 114 - HA GLN 116 6.86 +/- 0.14 0.365% * 0.1792% (0.84 0.02 0.35) = 0.001% HN PHE 60 - HA GLN 116 9.20 +/- 0.45 0.065% * 0.1215% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HA GLN 116 18.31 +/- 0.45 0.001% * 0.0962% (0.45 0.02 0.02) = 0.000% Distance limit 3.46 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 = 0.487, support = 0.75, residual support = 1.5: HA ASP- 113 - HB2 GLN 116 3.27 +/- 0.30 99.801% * 76.9360% (0.49 0.75 1.50) = 99.990% kept HA ILE 56 - HB2 GLN 116 10.04 +/- 0.38 0.132% * 4.0677% (0.97 0.02 0.02) = 0.007% HA LEU 123 - HB2 GLN 116 12.96 +/- 0.29 0.030% * 4.2056% (1.00 0.02 0.02) = 0.002% T HA PRO 58 - HB2 GLN 116 12.75 +/- 0.52 0.033% * 1.7328% (0.41 0.02 0.02) = 0.001% HA LEU 40 - HB2 GLN 116 20.15 +/- 0.30 0.002% * 2.3863% (0.57 0.02 0.02) = 0.000% HA LYS+ 99 - HB2 GLN 116 21.57 +/- 0.40 0.001% * 3.5206% (0.84 0.02 0.02) = 0.000% HA ASN 35 - HB2 GLN 116 27.27 +/- 0.36 0.000% * 3.9872% (0.95 0.02 0.02) = 0.000% HA GLU- 15 - HB2 GLN 116 25.26 +/- 0.65 0.001% * 1.5819% (0.38 0.02 0.02) = 0.000% HA SER 13 - HB2 GLN 116 31.31 +/- 1.24 0.000% * 1.5819% (0.38 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 3265 (0.57, 2.37, 29.51 ppm): 9 chemical-shift based assignments, quality = 0.448, support = 6.3, residual support = 94.1: QD2 LEU 115 - HB2 GLN 116 3.83 +/- 0.20 98.496% * 97.2620% (0.45 6.31 94.14) = 99.991% kept QD1 LEU 63 - HB2 GLN 116 8.72 +/- 0.65 0.794% * 0.5510% (0.80 0.02 0.02) = 0.005% QD2 LEU 63 - HB2 GLN 116 9.07 +/- 0.80 0.642% * 0.6352% (0.92 0.02 0.02) = 0.004% QD1 LEU 104 - HB2 GLN 116 15.08 +/- 0.54 0.028% * 0.1532% (0.22 0.02 0.02) = 0.000% QD1 LEU 73 - HB2 GLN 116 19.55 +/- 0.42 0.006% * 0.5510% (0.80 0.02 0.02) = 0.000% QD2 LEU 98 - HB2 GLN 116 16.03 +/- 0.60 0.019% * 0.1532% (0.22 0.02 0.02) = 0.000% QG2 VAL 41 - HB2 GLN 116 17.94 +/- 0.37 0.010% * 0.2583% (0.38 0.02 0.02) = 0.000% QD2 LEU 80 - HB2 GLN 116 22.83 +/- 0.46 0.002% * 0.2829% (0.41 0.02 0.02) = 0.000% QD1 LEU 80 - HB2 GLN 116 21.97 +/- 1.39 0.003% * 0.1532% (0.22 0.02 0.02) = 0.000% Distance limit 3.95 A violated in 0 structures by 0.02 A, kept. Peak 3266 (0.59, 2.54, 34.75 ppm): 7 chemical-shift based assignments, quality = 1.0, support = 6.66, residual support = 94.1: QD2 LEU 115 - HG2 GLN 116 2.42 +/- 0.22 99.821% * 98.7353% (1.00 6.66 94.14) = 100.000% kept QD1 LEU 63 - HG2 GLN 116 7.87 +/- 0.65 0.096% * 0.2478% (0.84 0.02 0.02) = 0.000% QD2 LEU 63 - HG2 GLN 116 8.25 +/- 0.89 0.080% * 0.0740% (0.25 0.02 0.02) = 0.000% QD1 LEU 104 - HG2 GLN 116 15.46 +/- 0.60 0.002% * 0.2661% (0.90 0.02 0.02) = 0.000% QD1 LEU 73 - HG2 GLN 116 18.85 +/- 0.48 0.001% * 0.2478% (0.84 0.02 0.02) = 0.000% QD2 LEU 80 - HG2 GLN 116 22.21 +/- 0.52 0.000% * 0.2960% (1.00 0.02 0.02) = 0.000% QG1 VAL 83 - HG2 GLN 116 22.79 +/- 0.35 0.000% * 0.1330% (0.45 0.02 0.02) = 0.000% Distance limit 3.78 A violated in 0 structures by 0.00 A, kept. Peak 3267 (7.40, 2.54, 34.75 ppm): 5 chemical-shift based assignments, quality = 0.647, support = 4.39, residual support = 111.9: O HE21 GLN 116 - HG2 GLN 116 2.31 +/- 0.25 99.690% * 98.5034% (0.65 4.39 111.86) = 99.999% kept HN ALA 120 - HG2 GLN 116 6.48 +/- 0.42 0.273% * 0.1927% (0.28 0.02 0.02) = 0.001% HN ALA 57 - HG2 GLN 116 9.03 +/- 0.50 0.037% * 0.5032% (0.73 0.02 0.02) = 0.000% HE21 GLN 90 - HG2 GLN 116 23.48 +/- 1.99 0.000% * 0.6793% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HG2 GLN 116 29.69 +/- 0.91 0.000% * 0.1214% (0.18 0.02 0.02) = 0.000% Distance limit 3.93 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 = 0.801, support = 7.05, residual support = 111.9: HN GLN 116 - HG2 GLN 116 2.82 +/- 0.25 98.235% * 99.0602% (0.80 7.05 111.86) = 99.995% kept HN THR 118 - HG2 GLN 116 6.02 +/- 0.15 1.118% * 0.3441% (0.98 0.02 0.02) = 0.004% HN GLU- 114 - HG2 GLN 116 6.69 +/- 0.47 0.572% * 0.1198% (0.34 0.02 0.35) = 0.001% HN PHE 60 - HG2 GLN 116 9.57 +/- 0.60 0.075% * 0.3441% (0.98 0.02 0.02) = 0.000% HN GLU- 15 - HG2 GLN 116 25.39 +/- 0.89 0.000% * 0.1318% (0.38 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3269 (7.34, 2.37, 29.51 ppm): 8 chemical-shift based assignments, quality = 0.635, support = 0.0195, residual support = 0.0195: QE PHE 95 - HB2 GLN 116 8.57 +/- 0.30 54.009% * 15.3326% (0.76 0.02 0.02) = 71.360% kept QD PHE 55 - HB2 GLN 116 8.88 +/- 0.58 44.404% * 6.8436% (0.34 0.02 0.02) = 26.187% kept HN LEU 67 - HB2 GLN 116 16.42 +/- 0.65 1.146% * 20.0629% (1.00 0.02 0.02) = 1.981% HD1 TRP 49 - HB2 GLN 116 22.29 +/- 0.49 0.177% * 16.7579% (0.84 0.02 0.02) = 0.256% HD2 HIS 22 - HB2 GLN 116 26.37 +/- 1.60 0.070% * 13.7814% (0.69 0.02 0.02) = 0.083% HN THR 23 - HB2 GLN 116 28.06 +/- 0.58 0.045% * 16.0651% (0.80 0.02 0.02) = 0.062% HE3 TRP 27 - HB2 GLN 116 23.93 +/- 0.45 0.116% * 5.5782% (0.28 0.02 0.02) = 0.056% HD21 ASN 35 - HB2 GLN 116 29.72 +/- 0.89 0.032% * 5.5782% (0.28 0.02 0.02) = 0.016% Distance limit 3.81 A violated in 20 structures by 3.94 A, eliminated. Peak unassigned. Peak 3270 (8.17, 2.37, 29.51 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 6.99, residual support = 111.9: O HN GLN 116 - HB2 GLN 116 2.22 +/- 0.07 98.429% * 99.2318% (0.98 6.99 111.86) = 99.996% kept HN THR 118 - HB2 GLN 116 4.89 +/- 0.12 0.899% * 0.2321% (0.80 0.02 0.02) = 0.002% HN GLU- 114 - HB2 GLN 116 5.15 +/- 0.23 0.666% * 0.2421% (0.84 0.02 0.35) = 0.002% HN PHE 60 - HB2 GLN 116 11.41 +/- 0.43 0.006% * 0.1641% (0.57 0.02 0.02) = 0.000% HN LEU 71 - HB2 GLN 116 20.81 +/- 0.40 0.000% * 0.1299% (0.45 0.02 0.02) = 0.000% Distance limit 3.31 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 = 4.88, residual support = 28.4: HN SER 117 - HB2 GLN 116 2.73 +/- 0.07 100.000% * 99.5596% (0.98 4.88 28.45) = 100.000% kept HN GLY 16 - HB2 GLN 116 23.33 +/- 0.72 0.000% * 0.3477% (0.84 0.02 0.02) = 0.000% HN SER 82 - HB2 GLN 116 28.82 +/- 0.38 0.000% * 0.0927% (0.22 0.02 0.02) = 0.000% Distance limit 3.52 A violated in 0 structures by 0.00 A, kept. Peak 3272 (8.67, 4.01, 60.31 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 4.88, residual support = 28.4: O HN SER 117 - HA GLN 116 3.62 +/- 0.01 99.996% * 99.5596% (0.98 4.88 28.45) = 100.000% kept HN GLY 16 - HA GLN 116 20.47 +/- 0.75 0.003% * 0.3477% (0.84 0.02 0.02) = 0.000% HN SER 82 - HA GLN 116 27.99 +/- 0.33 0.000% * 0.0927% (0.22 0.02 0.02) = 0.000% Distance limit 3.92 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 = 1.71, residual support = 5.51: T QB ALA 120 - HA SER 117 2.85 +/- 0.14 97.490% * 94.7496% (0.92 1.71 5.51) = 99.991% kept HD2 LYS+ 121 - HA SER 117 6.86 +/- 1.65 1.983% * 0.2108% (0.18 0.02 0.02) = 0.005% HG LEU 115 - HA SER 117 7.58 +/- 0.55 0.327% * 1.1110% (0.92 0.02 2.13) = 0.004% HB3 LEU 115 - HA SER 117 8.19 +/- 0.21 0.182% * 0.4517% (0.38 0.02 2.13) = 0.001% HG LEU 67 - HA SER 117 14.75 +/- 2.54 0.007% * 0.5858% (0.49 0.02 0.02) = 0.000% HB3 LEU 40 - HA SER 117 16.12 +/- 0.35 0.003% * 1.2035% (1.00 0.02 0.02) = 0.000% HG LEU 40 - HA SER 117 15.17 +/- 0.49 0.005% * 0.4517% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA SER 117 17.99 +/- 0.83 0.002% * 0.2680% (0.22 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA SER 117 21.12 +/- 0.39 0.001% * 0.6332% (0.53 0.02 0.02) = 0.000% T QG2 THR 26 - HA SER 117 23.68 +/- 0.54 0.000% * 0.3346% (0.28 0.02 0.02) = 0.000% Distance limit 3.21 A violated in 0 structures by 0.00 A, kept. Peak 3274 (7.40, 4.24, 61.69 ppm): 5 chemical-shift based assignments, quality = 0.341, support = 1.19, residual support = 9.43: HN ALA 120 - HA SER 117 3.54 +/- 0.08 95.918% * 16.6292% (0.28 1.00 5.51) = 82.909% kept HE21 GLN 116 - HA SER 117 6.40 +/- 0.89 4.053% * 81.1223% (0.65 2.10 28.45) = 17.089% kept HN ALA 57 - HA SER 117 13.74 +/- 0.22 0.028% * 0.8678% (0.73 0.02 0.02) = 0.001% HE21 GLN 90 - HA SER 117 24.66 +/- 2.25 0.001% * 1.1714% (0.98 0.02 0.02) = 0.000% HD21 ASN 35 - HA SER 117 27.53 +/- 0.83 0.000% * 0.2093% (0.18 0.02 0.02) = 0.000% Distance limit 3.74 A violated in 0 structures by 0.00 A, kept. Peak 3275 (8.68, 4.24, 61.69 ppm): 3 chemical-shift based assignments, quality = 0.566, support = 3.49, residual support = 16.2: O HN SER 117 - HA SER 117 2.79 +/- 0.02 99.999% * 99.4570% (0.57 3.49 16.22) = 100.000% kept HN GLY 16 - HA SER 117 22.46 +/- 0.67 0.000% * 0.3436% (0.34 0.02 0.02) = 0.000% HN ALA 20 - HA SER 117 25.64 +/- 0.36 0.000% * 0.1993% (0.20 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.168, support = 0.0194, residual support = 0.0194: HN LYS+ 81 - QB SER 85 6.15 +/- 0.23 79.166% * 3.4992% (0.12 0.02 0.02) = 68.269% kept QE PHE 95 - QB SER 117 9.13 +/- 0.26 7.566% * 4.5788% (0.15 0.02 0.02) = 8.537% kept QD PHE 55 - QB SER 117 11.14 +/- 0.55 2.339% * 14.4446% (0.49 0.02 0.02) = 8.327% kept HN LYS+ 81 - QB SER 48 10.02 +/- 0.71 5.026% * 5.8981% (0.20 0.02 0.02) = 7.306% kept QD PHE 60 - QB SER 117 12.01 +/- 0.57 1.550% * 12.2000% (0.41 0.02 0.02) = 4.661% kept HE3 TRP 27 - QB SER 85 12.67 +/- 0.59 1.060% * 2.5923% (0.09 0.02 0.02) = 0.677% QD PHE 60 - QB SER 48 13.30 +/- 0.50 0.800% * 3.1728% (0.11 0.02 0.02) = 0.626% QD PHE 55 - QB SER 48 14.36 +/- 0.41 0.507% * 3.7566% (0.13 0.02 0.02) = 0.470% HE3 TRP 27 - QB SER 48 16.02 +/- 0.60 0.266% * 4.3694% (0.15 0.02 0.02) = 0.287% QE PHE 95 - QB SER 48 12.94 +/- 0.25 0.930% * 1.1908% (0.04 0.02 0.02) = 0.273% HE3 TRP 27 - QB SER 117 20.75 +/- 0.48 0.055% * 16.8009% (0.57 0.02 0.02) = 0.228% QD PHE 60 - QB SER 85 15.68 +/- 0.24 0.290% * 1.8824% (0.06 0.02 0.02) = 0.135% HN LYS+ 81 - QB SER 117 24.91 +/- 0.41 0.018% * 22.6789% (0.76 0.02 0.02) = 0.102% QE PHE 95 - QB SER 85 15.22 +/- 0.21 0.347% * 0.7065% (0.02 0.02 0.02) = 0.060% QD PHE 55 - QB SER 85 19.57 +/- 0.60 0.078% * 2.2287% (0.08 0.02 0.02) = 0.043% Distance limit 3.87 A violated in 20 structures by 2.09 A, eliminated. Peak unassigned. Peak 3280 (0.23, 3.88, 68.07 ppm): 1 chemical-shift based assignment, quality = 0.98, support = 3.64, residual support = 36.1: O T QG2 THR 118 - HB THR 118 2.17 +/- 0.01 100.000% *100.0000% (0.98 3.64 36.07) = 100.000% kept Distance limit 3.13 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 = 0.927, support = 1.02, residual support = 4.82: QG1 VAL 107 - HB THR 118 2.38 +/- 0.19 94.860% * 40.6209% (0.98 0.75 2.60) = 93.000% kept HG13 ILE 119 - HB THR 118 4.26 +/- 0.64 5.091% * 56.9668% (0.22 4.63 34.32) = 6.999% kept HD3 LYS+ 112 - HB THR 118 9.00 +/- 1.17 0.048% * 0.9231% (0.84 0.02 0.02) = 0.001% QG1 VAL 24 - HB THR 118 20.57 +/- 1.32 0.000% * 1.0201% (0.92 0.02 0.02) = 0.000% HB3 LEU 31 - HB THR 118 20.38 +/- 0.47 0.000% * 0.2756% (0.25 0.02 0.02) = 0.000% QG2 VAL 24 - HB THR 118 20.07 +/- 0.46 0.000% * 0.1935% (0.18 0.02 0.02) = 0.000% Distance limit 3.79 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 = 0.448, support = 1.9, residual support = 5.9: QE PHE 59 - HB THR 118 2.53 +/- 0.42 99.505% * 94.2066% (0.45 1.90 5.90) = 99.989% kept HN HIS 122 - HB THR 118 6.82 +/- 0.23 0.410% * 2.0367% (0.92 0.02 0.38) = 0.009% HN PHE 59 - HB THR 118 8.75 +/- 0.19 0.083% * 1.8429% (0.84 0.02 5.90) = 0.002% HH2 TRP 87 - HB THR 118 15.87 +/- 0.42 0.002% * 1.9138% (0.87 0.02 0.02) = 0.000% Distance limit 3.98 A violated in 0 structures by 0.00 A, kept. Peak 3283 (8.18, 3.88, 68.07 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 3.81, residual support = 36.1: O HN THR 118 - HB THR 118 2.29 +/- 0.07 98.635% * 98.6788% (0.98 3.81 36.07) = 99.995% kept HN GLN 116 - HB THR 118 4.85 +/- 0.13 1.107% * 0.4236% (0.80 0.02 0.02) = 0.005% HN GLU- 114 - HB THR 118 6.36 +/- 0.22 0.219% * 0.1805% (0.34 0.02 0.39) = 0.000% HN PHE 60 - HB THR 118 8.57 +/- 0.29 0.038% * 0.5186% (0.98 0.02 0.02) = 0.000% HN GLU- 15 - HB THR 118 22.71 +/- 0.61 0.000% * 0.1985% (0.38 0.02 0.02) = 0.000% Distance limit 3.47 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 = 3.51, residual support = 36.1: O T QG2 THR 118 - HA THR 118 2.48 +/- 0.05 100.000% *100.0000% (0.14 3.51 36.07) = 100.000% kept Distance limit 3.08 A violated in 0 structures by 0.00 A, kept. Peak 3286 (1.10, 3.69, 67.42 ppm): 6 chemical-shift based assignments, quality = 0.858, support = 0.02, residual support = 3.5: QG1 VAL 107 - HA THR 118 4.04 +/- 0.18 88.342% * 28.9511% (0.88 0.02 2.60) = 96.947% kept T HG13 ILE 119 - HA THR 118 5.84 +/- 0.50 11.434% * 6.5757% (0.20 0.02 34.32) = 2.850% kept HD3 LYS+ 112 - HA THR 118 11.30 +/- 1.07 0.210% * 24.6705% (0.75 0.02 0.02) = 0.196% QG1 VAL 24 - HA THR 118 21.73 +/- 1.34 0.004% * 27.2651% (0.83 0.02 0.02) = 0.004% HB3 LEU 31 - HA THR 118 20.49 +/- 0.49 0.005% * 7.3649% (0.22 0.02 0.02) = 0.001% QG2 VAL 24 - HA THR 118 21.00 +/- 0.50 0.005% * 5.1727% (0.16 0.02 0.02) = 0.001% Distance limit 3.48 A violated in 19 structures by 0.47 A, eliminated. Peak unassigned. Peak 3287 (1.50, 3.69, 67.42 ppm): 10 chemical-shift based assignments, quality = 0.677, support = 2.17, residual support = 8.17: HD2 LYS+ 121 - HA THR 118 4.01 +/- 1.60 38.709% * 74.7833% (0.89 2.06 8.17) = 68.217% kept T HB3 LYS+ 121 - HA THR 118 2.85 +/- 0.64 61.233% * 22.0255% (0.22 2.41 8.17) = 31.782% kept HB3 LYS+ 111 - HA THR 118 9.89 +/- 0.28 0.026% * 0.1284% (0.16 0.02 0.02) = 0.000% QD LYS+ 66 - HA THR 118 12.79 +/- 0.89 0.006% * 0.5322% (0.65 0.02 0.02) = 0.000% HG LEU 104 - HA THR 118 11.08 +/- 0.45 0.013% * 0.1828% (0.22 0.02 0.02) = 0.000% HB3 LEU 40 - HA THR 118 12.00 +/- 0.31 0.009% * 0.1632% (0.20 0.02 0.02) = 0.000% HG2 LYS+ 65 - HA THR 118 16.36 +/- 0.65 0.001% * 0.7329% (0.90 0.02 0.02) = 0.000% HB2 LYS+ 74 - HA THR 118 17.91 +/- 0.34 0.001% * 0.6122% (0.75 0.02 0.02) = 0.000% QG2 THR 26 - HA THR 118 20.25 +/- 0.52 0.000% * 0.7265% (0.89 0.02 0.02) = 0.000% HD3 LYS+ 74 - HA THR 118 17.20 +/- 0.85 0.001% * 0.1131% (0.14 0.02 0.02) = 0.000% Distance limit 3.39 A violated in 0 structures by 0.00 A, kept. Peak 3288 (2.05, 3.69, 67.42 ppm): 12 chemical-shift based assignments, quality = 0.664, support = 0.0194, residual support = 33.3: T HB ILE 119 - HA THR 118 5.74 +/- 0.08 96.745% * 11.7350% (0.69 0.02 34.32) = 96.940% kept HB VAL 108 - HA THR 118 11.17 +/- 0.49 1.855% * 14.5256% (0.85 0.02 0.02) = 2.301% HB2 PRO 93 - HA THR 118 15.19 +/- 0.31 0.284% * 14.5256% (0.85 0.02 0.02) = 0.352% HG2 PRO 58 - HA THR 118 13.17 +/- 0.28 0.670% * 2.6892% (0.16 0.02 0.02) = 0.154% HB3 GLU- 100 - HA THR 118 18.83 +/- 0.60 0.080% * 10.5478% (0.62 0.02 0.02) = 0.072% HB2 ARG+ 54 - HA THR 118 20.37 +/- 0.22 0.048% * 15.0514% (0.88 0.02 0.02) = 0.062% HB2 GLN 30 - HA THR 118 20.42 +/- 0.62 0.049% * 11.7350% (0.69 0.02 0.02) = 0.049% HB3 PRO 68 - HA THR 118 17.65 +/- 1.32 0.133% * 2.3693% (0.14 0.02 0.02) = 0.027% HG3 PRO 52 - HA THR 118 18.42 +/- 0.29 0.089% * 2.6892% (0.16 0.02 0.02) = 0.020% HG3 GLN 30 - HA THR 118 22.16 +/- 0.72 0.030% * 6.8843% (0.40 0.02 0.02) = 0.018% HB2 GLU- 14 - HA THR 118 25.34 +/- 1.27 0.014% * 3.4187% (0.20 0.02 0.02) = 0.004% HG2 MET 11 - HA THR 118 33.59 +/- 1.82 0.003% * 3.8289% (0.22 0.02 0.02) = 0.001% Distance limit 3.87 A violated in 20 structures by 1.87 A, eliminated. Peak unassigned. Peak 3289 (2.28, 3.69, 67.42 ppm): 8 chemical-shift based assignments, quality = 0.393, support = 0.0196, residual support = 33.6: T HG12 ILE 119 - HA THR 118 5.69 +/- 0.15 98.874% * 7.5582% (0.40 0.02 34.32) = 97.767% kept HB2 ASP- 44 - HA THR 118 13.65 +/- 0.46 0.532% * 15.9474% (0.85 0.02 0.02) = 1.110% HB3 PHE 72 - HA THR 118 14.47 +/- 0.80 0.387% * 14.6235% (0.78 0.02 0.02) = 0.740% QG GLN 90 - HA THR 118 18.30 +/- 0.86 0.099% * 13.4992% (0.72 0.02 0.02) = 0.175% QG GLU- 15 - HA THR 118 19.52 +/- 0.97 0.065% * 16.7092% (0.89 0.02 0.02) = 0.143% QG GLU- 14 - HA THR 118 22.87 +/- 1.14 0.025% * 15.5623% (0.83 0.02 0.02) = 0.051% QB MET 11 - HA THR 118 29.50 +/- 1.64 0.005% * 13.4992% (0.72 0.02 0.02) = 0.010% HB2 GLU- 29 - HA THR 118 25.62 +/- 0.56 0.012% * 2.6012% (0.14 0.02 0.02) = 0.004% Distance limit 3.88 A violated in 20 structures by 1.82 A, eliminated. Peak unassigned. Peak 3290 (3.89, 3.69, 67.42 ppm): 6 chemical-shift based assignments, quality = 0.718, support = 3.13, residual support = 36.1: O T HB THR 118 - HA THR 118 3.06 +/- 0.01 99.916% * 98.7995% (0.72 3.13 36.07) = 100.000% kept HA PHE 60 - HA THR 118 10.19 +/- 0.41 0.076% * 0.1379% (0.16 0.02 0.02) = 0.000% HA ILE 89 - HA THR 118 16.83 +/- 0.47 0.004% * 0.3237% (0.37 0.02 0.02) = 0.000% HB THR 39 - HA THR 118 17.55 +/- 0.34 0.003% * 0.2189% (0.25 0.02 0.02) = 0.000% HB3 SER 37 - HA THR 118 20.51 +/- 0.32 0.001% * 0.3237% (0.37 0.02 0.02) = 0.000% QB SER 13 - HA THR 118 25.01 +/- 1.57 0.000% * 0.1963% (0.22 0.02 0.02) = 0.000% Distance limit 2.96 A violated in 0 structures by 0.10 A, kept. Peak 3291 (7.19, 3.69, 67.42 ppm): 4 chemical-shift based assignments, quality = 0.846, support = 0.0199, residual support = 5.88: QD PHE 59 - HA THR 118 6.77 +/- 0.29 99.672% * 25.6201% (0.85 0.02 5.90) = 99.680% kept HE21 GLN 30 - HA THR 118 20.38 +/- 1.11 0.145% * 26.1376% (0.87 0.02 0.02) = 0.148% HD1 TRP 27 - HA THR 118 21.92 +/- 0.51 0.090% * 25.6201% (0.85 0.02 0.02) = 0.090% HH2 TRP 49 - HA THR 118 21.80 +/- 0.41 0.093% * 22.6222% (0.75 0.02 0.02) = 0.082% Distance limit 3.50 A violated in 20 structures by 3.27 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 6.95 +/- 0.22 99.763% * 43.4534% (0.47 0.02 0.02) = 99.837% kept HZ2 TRP 49 - HA THR 118 20.98 +/- 0.48 0.134% * 40.2018% (0.44 0.02 0.02) = 0.124% HE21 GLN 17 - HA THR 118 22.13 +/- 1.09 0.103% * 16.3448% (0.18 0.02 0.02) = 0.039% Distance limit 3.89 A violated in 20 structures by 3.06 A, eliminated. Peak unassigned. Peak 3293 (7.93, 3.69, 67.42 ppm): 5 chemical-shift based assignments, quality = 0.508, support = 5.88, residual support = 34.3: O HN ILE 119 - HA THR 118 3.56 +/- 0.02 99.988% * 98.7711% (0.51 5.88 34.32) = 100.000% kept HN CYS 21 - HA THR 118 20.87 +/- 0.39 0.002% * 0.5729% (0.87 0.02 0.02) = 0.000% HN ILE 89 - HA THR 118 17.97 +/- 0.35 0.006% * 0.2025% (0.31 0.02 0.02) = 0.000% HN LYS+ 33 - HA THR 118 22.75 +/- 0.30 0.001% * 0.3361% (0.51 0.02 0.02) = 0.000% HN SER 37 - HA THR 118 21.83 +/- 0.31 0.002% * 0.1175% (0.18 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.02 A, kept. Peak 3294 (8.20, 3.69, 67.42 ppm): 4 chemical-shift based assignments, quality = 0.508, support = 3.68, residual support = 36.1: O HN THR 118 - HA THR 118 2.85 +/- 0.01 99.410% * 98.1378% (0.51 3.68 36.07) = 99.998% kept HN GLN 116 - HA THR 118 6.76 +/- 0.06 0.561% * 0.2908% (0.28 0.02 0.02) = 0.002% HN PHE 60 - HA THR 118 11.11 +/- 0.23 0.029% * 0.7543% (0.72 0.02 0.02) = 0.000% HN GLU- 15 - HA THR 118 23.51 +/- 0.66 0.000% * 0.8171% (0.78 0.02 0.02) = 0.000% Distance limit 3.79 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 = 0.403, support = 3.44, residual support = 35.8: O T HA THR 118 - HB THR 118 3.06 +/- 0.01 90.677% * 31.1848% (0.38 3.13 36.07) = 81.928% kept HA ILE 119 - HB THR 118 4.49 +/- 0.09 9.215% * 67.6849% (0.53 4.85 34.32) = 18.071% kept HD3 PRO 58 - HB THR 118 10.31 +/- 0.23 0.063% * 0.2581% (0.49 0.02 0.02) = 0.000% HA2 GLY 109 - HB THR 118 11.11 +/- 0.32 0.040% * 0.0818% (0.15 0.02 0.02) = 0.000% HA VAL 75 - HB THR 118 17.85 +/- 0.28 0.002% * 0.4052% (0.76 0.02 0.02) = 0.000% HA ALA 84 - HB THR 118 17.54 +/- 0.27 0.003% * 0.1474% (0.28 0.02 0.02) = 0.000% HB2 TRP 49 - HB THR 118 22.51 +/- 0.29 0.001% * 0.2377% (0.45 0.02 0.02) = 0.000% Distance limit 2.84 A violated in 0 structures by 0.17 A, kept. Peak 3296 (1.11, 0.24, 20.84 ppm): 6 chemical-shift based assignments, quality = 0.513, support = 2.17, residual support = 4.19: QG1 VAL 107 - QG2 THR 118 1.99 +/- 0.18 98.388% * 23.2953% (0.51 2.00 2.60) = 94.993% kept HG13 ILE 119 - QG2 THR 118 4.17 +/- 0.37 1.599% * 75.5482% (0.62 5.35 34.32) = 5.007% kept HD3 LYS+ 112 - QG2 THR 118 9.41 +/- 1.02 0.011% * 0.3971% (0.87 0.02 0.02) = 0.000% HB3 LEU 31 - QG2 THR 118 15.10 +/- 0.40 0.001% * 0.2988% (0.65 0.02 0.02) = 0.000% QG1 VAL 24 - QG2 THR 118 16.07 +/- 1.10 0.000% * 0.3690% (0.80 0.02 0.02) = 0.000% QB ALA 20 - QG2 THR 118 13.95 +/- 0.39 0.001% * 0.0916% (0.20 0.02 0.02) = 0.000% Distance limit 3.22 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 = 0.263, support = 1.51, residual support = 5.26: T HB3 ASP- 105 - QG2 THR 118 3.09 +/- 0.21 97.140% * 28.5020% (0.25 1.50 5.42) = 94.693% kept QB LYS+ 106 - QG2 THR 118 5.74 +/- 0.22 2.472% * 62.6373% (0.51 1.62 2.23) = 5.295% kept HB ILE 56 - QG2 THR 118 9.68 +/- 0.40 0.114% * 1.2930% (0.85 0.02 0.02) = 0.005% HB3 PRO 58 - QG2 THR 118 10.20 +/- 0.19 0.080% * 0.9389% (0.62 0.02 0.02) = 0.003% HB ILE 103 - QG2 THR 118 9.60 +/- 0.31 0.112% * 0.3043% (0.20 0.02 0.02) = 0.001% HB2 MET 92 - QG2 THR 118 12.51 +/- 0.51 0.025% * 1.1856% (0.78 0.02 0.02) = 0.001% HB3 GLN 30 - QG2 THR 118 14.84 +/- 0.42 0.009% * 1.3191% (0.87 0.02 0.02) = 0.000% HB3 LYS+ 38 - QG2 THR 118 15.40 +/- 0.45 0.007% * 1.3638% (0.89 0.02 0.02) = 0.000% HG3 PRO 68 - QG2 THR 118 13.10 +/- 1.26 0.020% * 0.2705% (0.18 0.02 0.02) = 0.000% HB3 GLN 90 - QG2 THR 118 15.74 +/- 0.62 0.006% * 0.6128% (0.40 0.02 0.02) = 0.000% QB LYS+ 33 - QG2 THR 118 15.34 +/- 0.34 0.007% * 0.5130% (0.34 0.02 0.02) = 0.000% QB LYS+ 81 - QG2 THR 118 17.10 +/- 0.37 0.004% * 0.7191% (0.47 0.02 0.02) = 0.000% HG2 ARG+ 54 - QG2 THR 118 16.72 +/- 0.64 0.004% * 0.3408% (0.22 0.02 0.02) = 0.000% Distance limit 3.47 A violated in 0 structures by 0.00 A, kept. Peak 3298 (2.25, 0.24, 20.84 ppm): 11 chemical-shift based assignments, quality = 0.607, support = 2.72, residual support = 15.1: T HB2 ASP- 105 - QG2 THR 118 2.87 +/- 0.33 91.332% * 15.2461% (0.51 1.50 5.42) = 66.545% kept HG12 ILE 119 - QG2 THR 118 4.51 +/- 0.46 8.425% * 83.0880% (0.80 5.16 34.32) = 33.453% kept HB2 ASP- 44 - QG2 THR 118 8.86 +/- 0.43 0.128% * 0.1348% (0.34 0.02 0.02) = 0.001% HB3 PHE 72 - QG2 THR 118 9.90 +/- 0.75 0.076% * 0.1748% (0.44 0.02 0.02) = 0.001% HG3 MET 92 - QG2 THR 118 13.85 +/- 0.38 0.009% * 0.3314% (0.83 0.02 0.02) = 0.000% QG GLN 90 - QG2 THR 118 13.37 +/- 0.60 0.010% * 0.2033% (0.51 0.02 0.02) = 0.000% HG2 GLU- 100 - QG2 THR 118 13.95 +/- 0.43 0.008% * 0.0998% (0.25 0.02 0.02) = 0.000% QG GLU- 15 - QG2 THR 118 14.78 +/- 0.81 0.006% * 0.0998% (0.25 0.02 0.02) = 0.000% HB2 GLU- 29 - QG2 THR 118 19.05 +/- 0.50 0.001% * 0.3519% (0.88 0.02 0.02) = 0.000% QG GLU- 14 - QG2 THR 118 17.34 +/- 1.02 0.003% * 0.1476% (0.37 0.02 0.02) = 0.000% HB3 ASP- 76 - QG2 THR 118 16.82 +/- 0.42 0.003% * 0.1225% (0.31 0.02 0.02) = 0.000% Distance limit 3.34 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 = 0.358, support = 3.72, residual support = 35.8: O T HA THR 118 - QG2 THR 118 2.48 +/- 0.05 90.877% * 33.9760% (0.34 3.51 36.07) = 83.991% kept T HA ILE 119 - QG2 THR 118 3.68 +/- 0.13 9.065% * 64.9248% (0.47 4.79 34.32) = 16.009% kept HD3 PRO 58 - QG2 THR 118 9.62 +/- 0.23 0.028% * 0.2510% (0.44 0.02 0.02) = 0.000% HA2 GLY 109 - QG2 THR 118 9.87 +/- 0.29 0.024% * 0.0796% (0.14 0.02 0.02) = 0.000% HA VAL 75 - QG2 THR 118 14.01 +/- 0.27 0.003% * 0.3941% (0.69 0.02 0.02) = 0.000% HA ALA 84 - QG2 THR 118 13.61 +/- 0.27 0.003% * 0.1434% (0.25 0.02 0.02) = 0.000% HB2 TRP 49 - QG2 THR 118 19.35 +/- 0.25 0.000% * 0.2312% (0.40 0.02 0.02) = 0.000% Distance limit 3.04 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 = 3.64, residual support = 36.1: O T HB THR 118 - QG2 THR 118 2.17 +/- 0.01 99.839% * 98.9640% (0.72 3.64 36.07) = 100.000% kept HA PHE 60 - QG2 THR 118 6.46 +/- 0.41 0.155% * 0.1190% (0.16 0.02 0.02) = 0.000% HA ILE 89 - QG2 THR 118 11.95 +/- 0.40 0.004% * 0.2793% (0.37 0.02 0.02) = 0.000% HB THR 39 - QG2 THR 118 13.13 +/- 0.24 0.002% * 0.1889% (0.25 0.02 0.02) = 0.000% HB3 SER 37 - QG2 THR 118 15.64 +/- 0.27 0.001% * 0.2793% (0.37 0.02 0.02) = 0.000% QB SER 13 - QG2 THR 118 19.36 +/- 1.27 0.000% * 0.1694% (0.22 0.02 0.02) = 0.000% Distance limit 3.03 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 = 0.892, support = 0.0199, residual support = 0.377: HD2 HIS 122 - QG2 THR 118 3.59 +/- 0.23 99.162% * 35.9169% (0.90 0.02 0.38) = 99.412% kept HE22 GLN 116 - QG2 THR 118 9.06 +/- 0.44 0.437% * 35.8372% (0.89 0.02 0.02) = 0.437% QD PHE 45 - QG2 THR 118 9.13 +/- 0.20 0.394% * 13.4800% (0.34 0.02 0.02) = 0.148% HE22 GLN 17 - QG2 THR 118 17.71 +/- 0.89 0.008% * 14.7659% (0.37 0.02 0.02) = 0.003% Distance limit 3.05 A violated in 18 structures by 0.54 A, eliminated. Peak unassigned. Peak 3302 (7.19, 0.24, 20.84 ppm): 4 chemical-shift based assignments, quality = 0.847, support = 0.02, residual support = 5.89: QD PHE 59 - QG2 THR 118 4.40 +/- 0.22 99.833% * 25.6201% (0.85 0.02 5.90) = 99.836% kept HE21 GLN 30 - QG2 THR 118 14.65 +/- 0.87 0.083% * 26.1376% (0.87 0.02 0.02) = 0.085% HD1 TRP 27 - QG2 THR 118 15.91 +/- 0.42 0.047% * 25.6201% (0.85 0.02 0.02) = 0.047% HH2 TRP 49 - QG2 THR 118 16.61 +/- 0.32 0.037% * 22.6222% (0.75 0.02 0.02) = 0.032% Distance limit 3.47 A violated in 20 structures by 0.93 A, eliminated. Peak unassigned. Peak 3303 (0.25, 3.69, 66.88 ppm): 1 chemical-shift based assignment, quality = 0.566, support = 4.79, residual support = 34.3: T QG2 THR 118 - HA ILE 119 3.68 +/- 0.13 100.000% *100.0000% (0.57 4.79 34.32) = 100.000% kept Distance limit 3.75 A violated in 0 structures by 0.01 A, kept. Peak 3304 (1.49, 3.69, 66.88 ppm): 8 chemical-shift based assignments, quality = 0.456, support = 0.0193, residual support = 35.2: QB ALA 120 - HA ILE 119 5.02 +/- 0.01 69.892% * 9.2332% (0.45 0.02 49.01) = 67.767% kept HG LEU 115 - HA ILE 119 6.81 +/- 0.87 15.454% * 9.2332% (0.45 0.02 11.53) = 14.984% kept HD2 LYS+ 121 - HA ILE 119 7.12 +/- 0.74 10.663% * 12.4912% (0.61 0.02 1.68) = 13.987% kept QD LYS+ 66 - HA ILE 119 8.76 +/- 0.84 2.870% * 5.1353% (0.25 0.02 0.02) = 1.548% HB3 LEU 40 - HA ILE 119 11.12 +/- 0.57 0.625% * 14.1465% (0.69 0.02 0.02) = 0.928% HG2 LYS+ 65 - HA ILE 119 12.01 +/- 0.66 0.397% * 14.1465% (0.69 0.02 0.02) = 0.589% HB2 LYS+ 74 - HA ILE 119 15.69 +/- 0.44 0.075% * 19.8751% (0.97 0.02 0.02) = 0.157% QG2 THR 26 - HA ILE 119 19.08 +/- 0.56 0.024% * 15.7389% (0.76 0.02 0.02) = 0.039% Distance limit 3.89 A violated in 20 structures by 0.86 A, eliminated. Peak unassigned. Peak 3305 (7.19, 3.69, 66.88 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 0.02, residual support = 19.6: QD PHE 59 - HA ILE 119 4.33 +/- 0.23 99.972% * 25.6201% (0.95 0.02 19.62) = 99.973% kept HE21 GLN 30 - HA ILE 119 19.18 +/- 1.37 0.015% * 26.1376% (0.97 0.02 0.02) = 0.016% HD1 TRP 27 - HA ILE 119 22.14 +/- 0.55 0.006% * 25.6201% (0.95 0.02 0.02) = 0.006% HH2 TRP 49 - HA ILE 119 21.77 +/- 0.48 0.006% * 22.6222% (0.84 0.02 0.02) = 0.006% Distance limit 3.29 A violated in 20 structures by 1.04 A, eliminated. Peak unassigned. Peak 3306 (7.92, 3.69, 66.88 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 8.32, residual support = 246.7: O HN ILE 119 - HA ILE 119 2.81 +/- 0.02 99.997% * 99.3975% (0.98 8.32 246.69) = 100.000% kept HN CYS 21 - HA ILE 119 19.16 +/- 0.35 0.001% * 0.2036% (0.84 0.02 0.02) = 0.000% HN ILE 89 - HA ILE 119 19.59 +/- 0.33 0.001% * 0.2036% (0.84 0.02 0.02) = 0.000% HN SER 37 - HA ILE 119 21.07 +/- 0.46 0.001% * 0.1577% (0.65 0.02 0.02) = 0.000% HN LYS+ 33 - HA ILE 119 21.93 +/- 0.49 0.000% * 0.0376% (0.15 0.02 0.02) = 0.000% Distance limit 3.42 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 = 4.59, residual support = 41.3: O HN ALA 120 - HA ILE 119 3.63 +/- 0.01 88.599% * 39.4416% (0.18 5.14 49.01) = 84.262% kept HN LEU 123 - HA ILE 119 5.19 +/- 0.31 11.091% * 58.8231% (0.80 1.68 0.27) = 15.732% kept HN ALA 124 - HA ILE 119 9.37 +/- 0.31 0.303% * 0.8590% (0.98 0.02 0.02) = 0.006% HE21 GLN 17 - HA ILE 119 18.38 +/- 1.20 0.006% * 0.8763% (1.00 0.02 0.02) = 0.000% Distance limit 4.02 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 = 2.37, residual support = 14.6: HA GLN 116 - HB ILE 119 2.91 +/- 0.24 99.986% * 96.3421% (0.84 2.37 14.56) = 100.000% kept HA VAL 70 - HB ILE 119 15.41 +/- 0.56 0.005% * 0.8131% (0.84 0.02 0.02) = 0.000% HA VAL 18 - HB ILE 119 15.97 +/- 0.36 0.004% * 0.4433% (0.46 0.02 0.02) = 0.000% HA1 GLY 16 - HB ILE 119 16.86 +/- 0.66 0.003% * 0.2600% (0.27 0.02 0.02) = 0.000% HB2 SER 37 - HB ILE 119 22.97 +/- 0.78 0.000% * 0.5450% (0.56 0.02 0.02) = 0.000% HA LYS+ 33 - HB ILE 119 25.65 +/- 0.51 0.000% * 0.6118% (0.63 0.02 0.02) = 0.000% HA GLU- 29 - HB ILE 119 27.89 +/- 0.51 0.000% * 0.4770% (0.49 0.02 0.02) = 0.000% HA SER 48 - HB ILE 119 23.85 +/- 0.44 0.000% * 0.1300% (0.13 0.02 0.02) = 0.000% HB2 SER 82 - HB ILE 119 29.44 +/- 0.57 0.000% * 0.3777% (0.39 0.02 0.02) = 0.000% Distance limit 3.51 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 = 0.526, support = 5.1, residual support = 49.0: HN ALA 120 - HB ILE 119 2.55 +/- 0.13 91.475% * 98.5696% (0.53 5.10 49.01) = 99.985% kept HE21 GLN 116 - HB ILE 119 4.10 +/- 0.62 8.028% * 0.1590% (0.22 0.02 14.56) = 0.014% HN LEU 123 - HB ILE 119 6.27 +/- 0.33 0.444% * 0.1968% (0.27 0.02 0.27) = 0.001% HN ALA 124 - HB ILE 119 10.00 +/- 0.31 0.026% * 0.5105% (0.69 0.02 0.02) = 0.000% HN ALA 57 - HB ILE 119 10.11 +/- 0.39 0.026% * 0.1262% (0.17 0.02 0.02) = 0.000% HE21 GLN 17 - HB ILE 119 19.97 +/- 1.46 0.000% * 0.4379% (0.60 0.02 0.02) = 0.000% Distance limit 3.22 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 = 7.53, residual support = 246.7: O HN ILE 119 - HB ILE 119 2.34 +/- 0.15 99.999% * 99.3345% (0.85 7.53 246.69) = 100.000% kept HN CYS 21 - HB ILE 119 21.09 +/- 0.36 0.000% * 0.2249% (0.72 0.02 0.02) = 0.000% HN ILE 89 - HB ILE 119 21.02 +/- 0.39 0.000% * 0.2249% (0.72 0.02 0.02) = 0.000% HN SER 37 - HB ILE 119 24.04 +/- 0.46 0.000% * 0.1742% (0.56 0.02 0.02) = 0.000% HN LYS+ 33 - HB ILE 119 24.80 +/- 0.47 0.000% * 0.0415% (0.13 0.02 0.02) = 0.000% Distance limit 3.07 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 = 49.0: HA ALA 120 - QG2 ILE 119 3.33 +/- 0.25 97.963% * 94.8999% (0.57 3.84 49.01) = 99.994% kept HA LYS+ 121 - QG2 ILE 119 6.56 +/- 0.18 1.701% * 0.1726% (0.20 0.02 1.68) = 0.003% HA LYS+ 65 - QG2 ILE 119 9.35 +/- 0.67 0.261% * 0.8251% (0.95 0.02 0.02) = 0.002% HA2 GLY 16 - QG2 ILE 119 13.22 +/- 0.83 0.032% * 0.7822% (0.90 0.02 0.02) = 0.000% HB THR 94 - QG2 ILE 119 13.80 +/- 0.24 0.021% * 0.2175% (0.25 0.02 0.02) = 0.000% HD2 PRO 52 - QG2 ILE 119 16.65 +/- 0.40 0.007% * 0.6666% (0.76 0.02 0.02) = 0.000% QB SER 85 - QG2 ILE 119 20.64 +/- 0.31 0.002% * 0.7822% (0.90 0.02 0.02) = 0.000% HA ALA 88 - QG2 ILE 119 20.09 +/- 0.37 0.002% * 0.4589% (0.53 0.02 0.02) = 0.000% QB SER 48 - QG2 ILE 119 19.27 +/- 0.22 0.003% * 0.2975% (0.34 0.02 0.02) = 0.000% HA GLN 32 - QG2 ILE 119 21.45 +/- 0.53 0.002% * 0.4938% (0.57 0.02 0.02) = 0.000% HA SER 48 - QG2 ILE 119 19.91 +/- 0.26 0.002% * 0.2692% (0.31 0.02 0.02) = 0.000% HA2 GLY 51 - QG2 ILE 119 18.06 +/- 0.16 0.004% * 0.1346% (0.15 0.02 0.02) = 0.000% Distance limit 3.58 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 = 0.599, support = 5.66, residual support = 47.7: HN ALA 120 - QG2 ILE 119 3.17 +/- 0.27 74.545% * 82.0620% (0.61 5.75 49.01) = 97.345% kept HN LEU 123 - QG2 ILE 119 4.55 +/- 0.33 9.680% * 17.0276% (0.31 2.35 0.27) = 2.623% kept HE21 GLN 116 - QG2 ILE 119 4.25 +/- 0.48 14.976% * 0.1173% (0.25 0.02 14.56) = 0.028% HN ALA 124 - QG2 ILE 119 7.24 +/- 0.37 0.562% * 0.3767% (0.80 0.02 0.02) = 0.003% HN ALA 57 - QG2 ILE 119 8.45 +/- 0.14 0.226% * 0.0931% (0.20 0.02 0.02) = 0.000% HE21 GLN 17 - QG2 ILE 119 15.14 +/- 1.40 0.010% * 0.3232% (0.69 0.02 0.02) = 0.000% Distance limit 3.49 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 = 7.86, residual support = 246.7: HN ILE 119 - QG2 ILE 119 3.67 +/- 0.06 99.978% * 99.2732% (0.80 7.86 246.69) = 100.000% kept HN ILE 89 - QG2 ILE 119 18.29 +/- 0.28 0.007% * 0.3044% (0.97 0.02 0.02) = 0.000% HN SER 37 - QG2 ILE 119 19.17 +/- 0.60 0.005% * 0.3147% (1.00 0.02 0.02) = 0.000% HN CYS 21 - QG2 ILE 119 17.00 +/- 0.53 0.010% * 0.1076% (0.34 0.02 0.02) = 0.000% Distance limit 3.89 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 = 0.897, support = 2.25, residual support = 11.5: QD2 LEU 115 - HG12 ILE 119 1.98 +/- 0.39 96.709% * 96.2454% (0.90 2.25 11.53) = 99.981% kept QD1 LEU 63 - HG12 ILE 119 4.15 +/- 0.81 3.282% * 0.5401% (0.57 0.02 0.02) = 0.019% QD1 LEU 104 - HG12 ILE 119 11.94 +/- 0.68 0.005% * 0.9539% (1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG12 ILE 119 15.45 +/- 0.64 0.001% * 0.5401% (0.57 0.02 0.02) = 0.000% QG2 ILE 89 - HG12 ILE 119 13.20 +/- 0.53 0.003% * 0.1472% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HG12 ILE 119 19.67 +/- 0.71 0.000% * 0.8806% (0.92 0.02 0.02) = 0.000% QG1 VAL 83 - HG12 ILE 119 20.11 +/- 0.71 0.000% * 0.6927% (0.73 0.02 0.02) = 0.000% Distance limit 3.72 A violated in 0 structures by 0.00 A, kept. Peak 3315 (0.60, 1.12, 30.83 ppm): 7 chemical-shift based assignments, quality = 0.893, support = 2.24, residual support = 11.5: QD2 LEU 115 - HG13 ILE 119 2.94 +/- 0.60 53.801% * 96.2454% (0.90 2.25 11.53) = 99.520% kept QD1 LEU 63 - HG13 ILE 119 3.06 +/- 0.76 46.167% * 0.5401% (0.57 0.02 0.02) = 0.479% QD1 LEU 104 - HG13 ILE 119 11.12 +/- 0.66 0.019% * 0.9539% (1.00 0.02 0.02) = 0.000% QD1 LEU 73 - HG13 ILE 119 14.42 +/- 0.49 0.004% * 0.5401% (0.57 0.02 0.02) = 0.000% QG2 ILE 89 - HG13 ILE 119 13.05 +/- 0.30 0.007% * 0.1472% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - HG13 ILE 119 19.00 +/- 0.47 0.001% * 0.8806% (0.92 0.02 0.02) = 0.000% QG1 VAL 83 - HG13 ILE 119 19.47 +/- 0.50 0.001% * 0.6927% (0.73 0.02 0.02) = 0.000% Distance limit 3.93 A violated in 0 structures by 0.03 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 9.05 +/- 0.55 100.000% *100.0000% (0.69 0.02 0.02) = 100.000% kept Distance limit 3.64 A violated in 20 structures by 5.41 A, eliminated. Peak unassigned. Peak 3317 (7.19, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.946, support = 2.86, residual support = 19.6: QD PHE 59 - HG13 ILE 119 2.47 +/- 0.32 99.999% * 98.0123% (0.95 2.86 19.62) = 100.000% kept HE21 GLN 30 - HG13 ILE 119 19.04 +/- 1.26 0.001% * 0.6985% (0.97 0.02 0.02) = 0.000% HH2 TRP 49 - HG13 ILE 119 19.78 +/- 0.47 0.000% * 0.6045% (0.84 0.02 0.02) = 0.000% HD1 TRP 27 - HG13 ILE 119 21.91 +/- 0.47 0.000% * 0.6847% (0.95 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 3318 (7.91, 1.12, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 6.94, residual support = 246.7: HN ILE 119 - HG13 ILE 119 3.06 +/- 0.55 99.993% * 99.1779% (0.80 6.94 246.69) = 100.000% kept HN ILE 89 - HG13 ILE 119 18.86 +/- 0.38 0.003% * 0.3444% (0.97 0.02 0.02) = 0.000% HN CYS 21 - HG13 ILE 119 18.28 +/- 0.45 0.003% * 0.1217% (0.34 0.02 0.02) = 0.000% HN SER 37 - HG13 ILE 119 22.11 +/- 0.51 0.001% * 0.3560% (1.00 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 0 structures by 0.00 A, kept. Peak 3319 (7.20, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 2.95, residual support = 19.6: QD PHE 59 - HG12 ILE 119 2.84 +/- 0.66 99.996% * 98.6947% (0.84 2.95 19.62) = 100.000% kept HE21 GLN 30 - HG12 ILE 119 20.28 +/- 1.20 0.001% * 0.3896% (0.49 0.02 0.02) = 0.000% HH2 TRP 49 - HG12 ILE 119 19.22 +/- 0.54 0.002% * 0.2471% (0.31 0.02 0.02) = 0.000% HD1 TRP 27 - HG12 ILE 119 22.84 +/- 0.72 0.001% * 0.6686% (0.84 0.02 0.02) = 0.000% Distance limit 3.50 A violated in 2 structures by 0.05 A, kept. Peak 3320 (7.91, 2.26, 30.83 ppm): 4 chemical-shift based assignments, quality = 0.801, support = 7.44, residual support = 246.7: HN ILE 119 - HG12 ILE 119 2.46 +/- 0.16 99.999% * 99.2322% (0.80 7.44 246.69) = 100.000% kept HN ILE 89 - HG12 ILE 119 19.07 +/- 0.55 0.001% * 0.3216% (0.97 0.02 0.02) = 0.000% HN CYS 21 - HG12 ILE 119 19.32 +/- 0.63 0.000% * 0.1137% (0.34 0.02 0.02) = 0.000% HN SER 37 - HG12 ILE 119 23.52 +/- 0.67 0.000% * 0.3325% (1.00 0.02 0.02) = 0.000% Distance limit 3.56 A violated in 0 structures by 0.00 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 8.60 +/- 0.50 100.000% *100.0000% (0.66 0.02 0.02) = 100.000% kept Distance limit 3.10 A violated in 20 structures by 5.50 A, eliminated. Peak unassigned. Peak 3322 (0.61, 1.02, 16.06 ppm): 7 chemical-shift based assignments, quality = 0.397, support = 4.77, residual support = 11.5: QD2 LEU 115 - QD1 ILE 119 1.85 +/- 0.17 95.690% * 97.0251% (0.40 4.77 11.53) = 99.993% kept T QD1 LEU 63 - QD1 ILE 119 3.50 +/- 0.63 4.304% * 0.1526% (0.15 0.02 0.02) = 0.007% T QD1 LEU 104 - QD1 ILE 119 10.80 +/- 0.62 0.003% * 0.6794% (0.66 0.02 0.02) = 0.000% QG2 ILE 89 - QD1 ILE 119 11.51 +/- 0.22 0.002% * 0.5600% (0.55 0.02 0.02) = 0.000% QG1 VAL 83 - QD1 ILE 119 17.13 +/- 0.41 0.000% * 0.9869% (0.96 0.02 0.02) = 0.000% T QD1 LEU 73 - QD1 ILE 119 12.86 +/- 0.41 0.001% * 0.1526% (0.15 0.02 0.02) = 0.000% QD2 LEU 80 - QD1 ILE 119 16.48 +/- 0.35 0.000% * 0.4434% (0.43 0.02 0.02) = 0.000% Distance limit 2.58 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 = 4.0, residual support = 14.6: T HA GLN 116 - QD1 ILE 119 3.22 +/- 0.17 99.878% * 97.3496% (0.51 4.00 14.56) = 100.000% kept HA1 GLY 16 - QD1 ILE 119 12.71 +/- 0.66 0.030% * 0.7411% (0.77 0.02 0.02) = 0.000% HA VAL 70 - QD1 ILE 119 12.49 +/- 0.56 0.033% * 0.4869% (0.51 0.02 0.02) = 0.000% HA VAL 18 - QD1 ILE 119 11.43 +/- 0.40 0.054% * 0.1253% (0.13 0.02 0.02) = 0.000% HB2 SER 37 - QD1 ILE 119 18.83 +/- 0.67 0.003% * 0.9235% (0.96 0.02 0.02) = 0.000% HA LYS+ 33 - QD1 ILE 119 20.78 +/- 0.54 0.001% * 0.2308% (0.24 0.02 0.02) = 0.000% HA GLU- 29 - QD1 ILE 119 22.23 +/- 0.52 0.001% * 0.1428% (0.15 0.02 0.02) = 0.000% Distance limit 3.28 A violated in 0 structures by 0.03 A, kept. Peak 3324 (6.72, 1.02, 16.06 ppm): 2 chemical-shift based assignments, quality = 0.853, support = 0.02, residual support = 0.02: T HZ PHE 72 - QD1 ILE 119 7.53 +/- 0.74 57.951% * 81.6578% (0.96 0.02 0.02) = 85.986% kept T QD PHE 72 - QD1 ILE 119 7.94 +/- 0.47 42.049% * 18.3422% (0.21 0.02 0.02) = 14.014% kept Distance limit 3.33 A violated in 20 structures by 3.51 A, eliminated. Peak unassigned. Peak 3325 (7.00, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.507, support = 0.0199, residual support = 0.0199: QD PHE 95 - QD1 ILE 119 5.77 +/- 0.30 69.160% * 23.3518% (0.47 0.02 0.02) = 64.105% kept QE PHE 72 - QD1 ILE 119 6.67 +/- 0.56 30.465% * 29.0981% (0.59 0.02 0.02) = 35.187% kept HN ALA 47 - QD1 ILE 119 13.83 +/- 0.25 0.375% * 47.5501% (0.96 0.02 0.02) = 0.708% Distance limit 3.39 A violated in 20 structures by 2.03 A, eliminated. Peak unassigned. Peak 3326 (7.23, 1.02, 16.06 ppm): 3 chemical-shift based assignments, quality = 0.408, support = 0.02, residual support = 17.8: HN PHE 59 - QD1 ILE 119 4.00 +/- 0.14 93.810% * 15.6192% (0.33 0.02 19.62) = 85.214% kept HN HIS 122 - QD1 ILE 119 6.34 +/- 0.14 6.170% * 41.0656% (0.87 0.02 7.37) = 14.736% kept HH2 TRP 87 - QD1 ILE 119 16.49 +/- 0.49 0.020% * 43.3152% (0.91 0.02 0.02) = 0.051% Distance limit 3.53 A violated in 18 structures by 0.43 A, eliminated. Peak unassigned. Peak 3327 (7.92, 1.02, 16.06 ppm): 5 chemical-shift based assignments, quality = 0.946, support = 6.94, residual support = 246.7: HN ILE 119 - QD1 ILE 119 3.80 +/- 0.06 99.955% * 99.2788% (0.95 6.94 246.69) = 100.000% kept HN CYS 21 - QD1 ILE 119 15.67 +/- 0.38 0.021% * 0.2437% (0.81 0.02 0.02) = 0.000% HN ILE 89 - QD1 ILE 119 16.74 +/- 0.24 0.014% * 0.2437% (0.81 0.02 0.02) = 0.000% HN SER 37 - QD1 ILE 119 19.80 +/- 0.49 0.005% * 0.1888% (0.62 0.02 0.02) = 0.000% HN LYS+ 33 - QD1 ILE 119 19.95 +/- 0.51 0.005% * 0.0450% (0.15 0.02 0.02) = 0.000% Distance limit 3.68 A violated in 0 structures by 0.13 A, kept. Peak 3328 (0.88, 3.95, 55.35 ppm): 7 chemical-shift based assignments, quality = 0.448, support = 5.35, residual support = 27.8: T QD1 LEU 123 - HA ALA 120 2.22 +/- 0.46 99.922% * 97.0741% (0.45 5.35 27.76) = 99.999% kept HB3 LEU 63 - HA ALA 120 9.60 +/- 0.85 0.052% * 0.7928% (0.98 0.02 0.02) = 0.000% QG1 VAL 70 - HA ALA 120 10.11 +/- 0.69 0.016% * 0.5556% (0.69 0.02 0.02) = 0.000% QG1 VAL 18 - HA ALA 120 15.59 +/- 0.59 0.002% * 0.6477% (0.80 0.02 0.02) = 0.000% HB3 LEU 104 - HA ALA 120 12.42 +/- 0.84 0.006% * 0.1417% (0.18 0.02 0.02) = 0.000% QG1 VAL 108 - HA ALA 120 15.92 +/- 0.38 0.001% * 0.4255% (0.53 0.02 0.02) = 0.000% QD1 LEU 71 - HA ALA 120 17.23 +/- 0.77 0.001% * 0.3626% (0.45 0.02 0.02) = 0.000% Distance limit 3.41 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 = 0.705, support = 4.13, residual support = 25.3: HN LEU 123 - HA ALA 120 2.78 +/- 0.24 50.320% * 83.5340% (0.80 4.23 27.76) = 84.650% kept O HN ALA 120 - HA ALA 120 2.78 +/- 0.03 49.191% * 15.4901% (0.18 3.59 12.04) = 15.345% kept HN ALA 124 - HA ALA 120 6.01 +/- 0.18 0.489% * 0.4831% (0.98 0.02 0.02) = 0.005% HE21 GLN 17 - HA ALA 120 21.61 +/- 1.30 0.000% * 0.4928% (1.00 0.02 0.02) = 0.000% Distance limit 3.22 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 = 6.27, residual support = 308.2: O HN LYS+ 121 - HA LYS+ 121 2.76 +/- 0.01 99.996% * 99.2696% (0.45 6.27 308.16) = 100.000% kept HZ2 TRP 49 - HA LYS+ 121 25.67 +/- 0.50 0.000% * 0.6686% (0.95 0.02 0.02) = 0.000% HN LYS+ 121 - HA LYS+ 65 15.24 +/- 0.60 0.004% * 0.0199% (0.03 0.02 0.02) = 0.000% HZ2 TRP 49 - HA LYS+ 65 24.37 +/- 0.40 0.000% * 0.0420% (0.06 0.02 0.02) = 0.000% Distance limit 3.16 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 = 0.877, support = 2.7, residual support = 7.53: HA THR 118 - HB2 LYS+ 121 2.85 +/- 0.79 92.432% * 42.5076% (0.87 2.65 8.17) = 90.186% kept HA ILE 119 - HB2 LYS+ 121 4.87 +/- 0.24 7.560% * 56.5567% (0.97 3.17 1.68) = 9.814% kept HA2 GLY 109 - HB2 LYS+ 121 16.09 +/- 0.61 0.005% * 0.2093% (0.57 0.02 0.02) = 0.000% HA ALA 84 - HB2 LYS+ 121 20.38 +/- 0.51 0.001% * 0.2825% (0.76 0.02 0.02) = 0.000% HA VAL 75 - HB2 LYS+ 121 20.77 +/- 0.41 0.001% * 0.1028% (0.28 0.02 0.02) = 0.000% HB2 TRP 49 - HB2 LYS+ 121 27.57 +/- 0.48 0.000% * 0.3412% (0.92 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.73, support = 2.48, residual support = 7.71: T HA THR 118 - HB3 LYS+ 121 2.85 +/- 0.64 95.470% * 38.0891% (0.72 2.41 8.17) = 92.949% kept HA ILE 119 - HB3 LYS+ 121 4.97 +/- 0.34 4.523% * 60.9886% (0.81 3.47 1.68) = 7.051% kept HA2 GLY 109 - HB3 LYS+ 121 16.13 +/- 0.58 0.004% * 0.2063% (0.47 0.02 0.02) = 0.000% HA ALA 84 - HB3 LYS+ 121 20.37 +/- 0.52 0.001% * 0.2784% (0.64 0.02 0.02) = 0.000% HA VAL 75 - HB3 LYS+ 121 20.83 +/- 0.34 0.001% * 0.1013% (0.23 0.02 0.02) = 0.000% HB2 TRP 49 - HB3 LYS+ 121 27.67 +/- 0.41 0.000% * 0.3363% (0.77 0.02 0.02) = 0.000% Distance limit 3.67 A violated in 0 structures by 0.00 A, kept. Peak 3334 (7.51, 1.52, 32.89 ppm): 2 chemical-shift based assignments, quality = 0.749, support = 6.36, residual support = 308.2: O HN LYS+ 121 - HB3 LYS+ 121 2.60 +/- 0.58 100.000% * 99.8686% (0.75 6.36 308.16) = 100.000% kept HZ2 TRP 49 - HB3 LYS+ 121 23.36 +/- 0.54 0.000% * 0.1314% (0.31 0.02 0.02) = 0.000% Distance limit 3.29 A violated in 0 structures by 0.00 A, kept. Peak 3335 (7.23, 1.52, 32.89 ppm): 3 chemical-shift based assignments, quality = 0.749, support = 6.53, residual support = 49.5: HN HIS 122 - HB3 LYS+ 121 3.45 +/- 0.22 99.949% * 99.5624% (0.75 6.53 49.54) = 100.000% kept HN PHE 59 - HB3 LYS+ 121 12.90 +/- 0.44 0.041% * 0.1160% (0.28 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 LYS+ 121 16.11 +/- 0.68 0.010% * 0.3216% (0.79 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3336 (7.21, 1.66, 32.89 ppm): 4 chemical-shift based assignments, quality = 0.411, support = 7.37, residual support = 49.5: HN HIS 122 - HB2 LYS+ 121 3.35 +/- 0.31 99.386% * 99.2347% (0.41 7.37 49.54) = 99.999% kept QD PHE 59 - HB2 LYS+ 121 8.03 +/- 0.39 0.604% * 0.2233% (0.34 0.02 0.02) = 0.001% HH2 TRP 87 - HB2 LYS+ 121 16.16 +/- 0.78 0.009% * 0.3187% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 LYS+ 121 22.19 +/- 0.89 0.001% * 0.2233% (0.34 0.02 0.02) = 0.000% Distance limit 3.73 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 = 6.82, residual support = 308.2: O HN LYS+ 121 - HB2 LYS+ 121 2.55 +/- 0.55 100.000% * 99.7253% (0.92 6.82 308.16) = 100.000% kept HZ2 TRP 49 - HB2 LYS+ 121 23.30 +/- 0.74 0.000% * 0.2747% (0.87 0.02 0.02) = 0.000% Distance limit 3.28 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 = 0.417, support = 0.782, residual support = 1.57: QD2 LEU 67 - HB2 HIS 122 3.88 +/- 2.64 72.846% * 30.8172% (0.41 0.75 1.16) = 93.038% kept QG2 ILE 119 - HB2 HIS 122 5.56 +/- 0.31 2.339% * 67.6069% (0.53 1.29 7.37) = 6.555% kept QD1 LEU 40 - HB2 HIS 122 4.72 +/- 0.93 24.767% * 0.3956% (0.20 0.02 0.02) = 0.406% QD2 LEU 71 - HB2 HIS 122 11.59 +/- 0.61 0.031% * 0.4984% (0.25 0.02 0.02) = 0.001% QD1 ILE 103 - HB2 HIS 122 13.82 +/- 1.36 0.017% * 0.6819% (0.34 0.02 0.02) = 0.000% Distance limit 3.55 A violated in 5 structures by 0.52 A, kept. Peak 3341 (0.61, 3.45, 31.73 ppm): 7 chemical-shift based assignments, quality = 0.467, support = 0.0198, residual support = 0.0198: QD1 LEU 104 - HB2 HIS 122 7.45 +/- 1.22 23.864% * 20.0916% (0.69 0.02 0.02) = 54.881% kept QD1 LEU 63 - HB2 HIS 122 6.00 +/- 0.39 69.131% * 4.5130% (0.15 0.02 0.02) = 35.711% kept QD2 LEU 115 - HB2 HIS 122 9.12 +/- 0.39 6.253% * 12.0248% (0.41 0.02 0.02) = 8.606% kept QG2 ILE 89 - HB2 HIS 122 16.41 +/- 0.62 0.169% * 16.5597% (0.57 0.02 0.02) = 0.321% QD1 LEU 73 - HB2 HIS 122 13.79 +/- 0.72 0.488% * 4.5130% (0.15 0.02 0.02) = 0.252% QG1 VAL 83 - HB2 HIS 122 20.28 +/- 1.01 0.047% * 29.1845% (1.00 0.02 0.02) = 0.157% QD2 LEU 80 - HB2 HIS 122 20.32 +/- 0.76 0.048% * 13.1134% (0.45 0.02 0.02) = 0.072% Distance limit 4.11 A violated in 20 structures by 1.53 A, eliminated. Peak unassigned. Peak 3342 (6.83, 3.45, 31.73 ppm): 4 chemical-shift based assignments, quality = 1.0, support = 3.37, residual support = 67.9: O HD2 HIS 122 - HB2 HIS 122 3.92 +/- 0.02 99.859% * 98.9523% (1.00 3.37 67.91) = 99.999% kept HE22 GLN 116 - HB2 HIS 122 12.33 +/- 0.66 0.110% * 0.5859% (1.00 0.02 0.02) = 0.001% QD PHE 45 - HB2 HIS 122 16.12 +/- 0.66 0.022% * 0.2204% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB2 HIS 122 18.89 +/- 0.96 0.008% * 0.2414% (0.41 0.02 0.02) = 0.000% Distance limit 4.25 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 = 5.15, residual support = 67.9: O HN HIS 122 - HB2 HIS 122 3.62 +/- 0.03 99.352% * 98.9073% (0.41 5.15 67.91) = 99.998% kept QD PHE 59 - HB2 HIS 122 8.60 +/- 0.65 0.637% * 0.3189% (0.34 0.02 0.02) = 0.002% HH2 TRP 87 - HB2 HIS 122 17.38 +/- 1.14 0.009% * 0.4550% (0.49 0.02 0.02) = 0.000% HD1 TRP 27 - HB2 HIS 122 22.09 +/- 1.10 0.002% * 0.3189% (0.34 0.02 0.02) = 0.000% Distance limit 3.81 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 = 3.82, residual support = 67.9: O HD2 HIS 122 - HB3 HIS 122 2.85 +/- 0.05 99.961% * 99.0744% (1.00 3.82 67.91) = 100.000% kept HE22 GLN 116 - HB3 HIS 122 11.14 +/- 1.10 0.033% * 0.5176% (1.00 0.02 0.02) = 0.000% QD PHE 45 - HB3 HIS 122 15.56 +/- 0.80 0.004% * 0.1947% (0.38 0.02 0.02) = 0.000% HE22 GLN 17 - HB3 HIS 122 19.15 +/- 0.92 0.001% * 0.2133% (0.41 0.02 0.02) = 0.000% Distance limit 3.99 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 = 6.0, residual support = 67.9: O HN HIS 122 - HB3 HIS 122 2.65 +/- 0.18 99.984% * 99.5239% (0.90 6.00 67.91) = 100.000% kept HN PHE 59 - HB3 HIS 122 11.73 +/- 0.51 0.014% * 0.1262% (0.34 0.02 0.02) = 0.000% HH2 TRP 87 - HB3 HIS 122 17.29 +/- 1.35 0.002% * 0.3500% (0.95 0.02 0.02) = 0.000% Distance limit 3.52 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 = 0.452, support = 0.747, residual support = 3.46: QD2 LEU 67 - HB3 HIS 122 4.65 +/- 2.59 53.030% * 42.9021% (0.41 0.75 1.16) = 62.579% kept QG2 ILE 119 - HB3 HIS 122 4.60 +/- 0.80 24.553% * 54.9040% (0.53 0.75 7.37) = 37.081% kept T QD1 LEU 40 - HB3 HIS 122 5.09 +/- 1.05 22.335% * 0.5507% (0.20 0.02 0.02) = 0.338% QD1 ILE 103 - HB3 HIS 122 13.54 +/- 1.73 0.038% * 0.9492% (0.34 0.02 0.02) = 0.001% QD2 LEU 71 - HB3 HIS 122 12.16 +/- 0.66 0.043% * 0.6939% (0.25 0.02 0.02) = 0.001% Distance limit 3.62 A violated in 3 structures by 0.31 A, kept. Peak 3347 (3.95, 1.85, 26.16 ppm): 10 chemical-shift based assignments, quality = 0.681, support = 3.17, residual support = 27.8: HA ALA 120 - HG LEU 123 2.53 +/- 0.88 99.225% * 96.2318% (0.68 3.17 27.76) = 99.997% kept HA LYS+ 121 - HG LEU 123 6.77 +/- 0.47 0.643% * 0.4213% (0.47 0.02 2.30) = 0.003% HA LYS+ 65 - HG LEU 123 13.03 +/- 1.19 0.040% * 0.5122% (0.57 0.02 0.02) = 0.000% QB SER 117 - HG LEU 123 9.22 +/- 0.88 0.081% * 0.2092% (0.23 0.02 0.02) = 0.000% HA2 GLY 16 - HG LEU 123 17.05 +/- 1.48 0.008% * 0.5500% (0.62 0.02 0.02) = 0.000% HB THR 94 - HG LEU 123 20.30 +/- 0.61 0.001% * 0.4687% (0.52 0.02 0.02) = 0.000% QB SER 48 - HG LEU 123 27.00 +/- 0.48 0.000% * 0.5320% (0.60 0.02 0.02) = 0.000% QB SER 85 - HG LEU 123 27.76 +/- 0.54 0.000% * 0.5500% (0.62 0.02 0.02) = 0.000% HA2 GLY 51 - HG LEU 123 26.13 +/- 0.71 0.000% * 0.3720% (0.42 0.02 0.02) = 0.000% T HD2 PRO 52 - HG LEU 123 24.45 +/- 0.45 0.000% * 0.1529% (0.17 0.02 0.02) = 0.000% Distance limit 4.11 A violated in 0 structures by 0.00 A, kept. Peak 3348 (7.48, 1.85, 26.16 ppm): 3 chemical-shift based assignments, quality = 0.361, support = 5.52, residual support = 193.9: HN LEU 123 - HG LEU 123 3.46 +/- 0.20 99.997% * 99.5304% (0.36 5.52 193.94) = 100.000% kept HE21 GLN 17 - HG LEU 123 20.51 +/- 1.52 0.003% * 0.1357% (0.14 0.02 0.02) = 0.000% HZ2 TRP 49 - HG LEU 123 26.06 +/- 0.77 0.001% * 0.3339% (0.33 0.02 0.02) = 0.000% Distance limit 3.77 A violated in 0 structures by 0.01 A, kept. Peak 3349 (3.95, 1.63, 43.16 ppm): 10 chemical-shift based assignments, quality = 0.991, support = 3.17, residual support = 27.8: HA ALA 120 - HB3 LEU 123 3.31 +/- 0.64 97.709% * 96.2318% (0.99 3.17 27.76) = 99.990% kept HA LYS+ 121 - HB3 LEU 123 6.45 +/- 0.51 2.088% * 0.4213% (0.69 0.02 2.30) = 0.009% QB SER 117 - HB3 LEU 123 9.82 +/- 0.61 0.177% * 0.2092% (0.34 0.02 0.02) = 0.000% HA LYS+ 65 - HB3 LEU 123 14.54 +/- 0.90 0.019% * 0.5122% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HB3 LEU 123 18.21 +/- 1.01 0.005% * 0.5500% (0.90 0.02 0.02) = 0.000% HB THR 94 - HB3 LEU 123 21.85 +/- 1.05 0.001% * 0.4687% (0.76 0.02 0.02) = 0.000% QB SER 48 - HB3 LEU 123 28.78 +/- 0.95 0.000% * 0.5320% (0.87 0.02 0.02) = 0.000% QB SER 85 - HB3 LEU 123 28.96 +/- 1.04 0.000% * 0.5500% (0.90 0.02 0.02) = 0.000% HA2 GLY 51 - HB3 LEU 123 28.20 +/- 1.00 0.000% * 0.3720% (0.61 0.02 0.02) = 0.000% HD2 PRO 52 - HB3 LEU 123 26.46 +/- 1.09 0.000% * 0.1529% (0.25 0.02 0.02) = 0.000% Distance limit 3.91 A violated in 0 structures by 0.00 A, kept. Peak 3350 (7.46, 1.63, 43.16 ppm): 3 chemical-shift based assignments, quality = 0.793, support = 5.01, residual support = 113.0: O HN LEU 123 - HB3 LEU 123 3.31 +/- 0.53 35.914% * 68.3114% (0.98 5.51 193.94) = 54.848% kept HN ALA 124 - HB3 LEU 123 3.15 +/- 0.53 64.085% * 31.5150% (0.57 4.40 14.61) = 45.152% kept HE21 GLN 17 - HB3 LEU 123 22.12 +/- 1.42 0.000% * 0.1736% (0.69 0.02 0.02) = 0.000% Distance limit 3.20 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 = 3.17, residual support = 27.8: HA ALA 120 - HB2 LEU 123 2.28 +/- 0.53 99.186% * 96.2318% (0.99 3.17 27.76) = 99.997% kept T HA LYS+ 121 - HB2 LEU 123 5.34 +/- 0.66 0.758% * 0.4213% (0.69 0.02 2.30) = 0.003% QB SER 117 - HB2 LEU 123 8.81 +/- 0.52 0.048% * 0.2092% (0.34 0.02 0.02) = 0.000% T HA LYS+ 65 - HB2 LEU 123 14.56 +/- 0.85 0.005% * 0.5122% (0.84 0.02 0.02) = 0.000% HA2 GLY 16 - HB2 LEU 123 18.27 +/- 1.03 0.001% * 0.5500% (0.90 0.02 0.02) = 0.000% HB THR 94 - HB2 LEU 123 20.81 +/- 0.63 0.000% * 0.4687% (0.76 0.02 0.02) = 0.000% QB SER 48 - HB2 LEU 123 28.09 +/- 0.65 0.000% * 0.5320% (0.87 0.02 0.02) = 0.000% QB SER 85 - HB2 LEU 123 28.02 +/- 0.66 0.000% * 0.5500% (0.90 0.02 0.02) = 0.000% HA2 GLY 51 - HB2 LEU 123 27.51 +/- 0.73 0.000% * 0.3720% (0.61 0.02 0.02) = 0.000% HD2 PRO 52 - HB2 LEU 123 25.66 +/- 0.68 0.000% * 0.1529% (0.25 0.02 0.02) = 0.000% Distance limit 4.29 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 = 185.6: O HN LEU 123 - HB2 LEU 123 2.46 +/- 0.38 90.226% * 68.7842% (0.98 5.85 193.94) = 95.338% kept HN ALA 124 - HB2 LEU 123 4.00 +/- 0.26 9.774% * 31.0509% (0.57 4.57 14.61) = 4.662% kept HE21 GLN 17 - HB2 LEU 123 22.00 +/- 1.34 0.000% * 0.1649% (0.69 0.02 0.02) = 0.000% Distance limit 3.24 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 = 5.35, residual support = 27.8: T HA ALA 120 - QD1 LEU 123 2.22 +/- 0.46 98.863% * 96.2851% (0.57 5.35 27.76) = 99.998% kept HA LYS+ 121 - QD1 LEU 123 5.26 +/- 0.24 1.093% * 0.1257% (0.20 0.02 2.30) = 0.001% HA LYS+ 65 - QD1 LEU 123 9.95 +/- 1.07 0.035% * 0.6010% (0.95 0.02 0.02) = 0.000% HA2 GLY 16 - QD1 LEU 123 13.30 +/- 1.11 0.006% * 0.5698% (0.90 0.02 0.02) = 0.000% HB THR 94 - QD1 LEU 123 16.13 +/- 0.38 0.001% * 0.1584% (0.25 0.02 0.02) = 0.000% HD2 PRO 52 - QD1 LEU 123 19.77 +/- 0.57 0.000% * 0.4855% (0.76 0.02 0.02) = 0.000% QB SER 85 - QD1 LEU 123 22.36 +/- 0.44 0.000% * 0.5698% (0.90 0.02 0.02) = 0.000% HA GLN 32 - QD1 LEU 123 21.46 +/- 0.83 0.000% * 0.3597% (0.57 0.02 0.02) = 0.000% HA ALA 88 - QD1 LEU 123 21.96 +/- 0.49 0.000% * 0.3342% (0.53 0.02 0.02) = 0.000% QB SER 48 - QD1 LEU 123 21.79 +/- 0.49 0.000% * 0.2167% (0.34 0.02 0.02) = 0.000% T HA SER 48 - QD1 LEU 123 22.73 +/- 0.55 0.000% * 0.1961% (0.31 0.02 0.02) = 0.000% HA2 GLY 51 - QD1 LEU 123 21.22 +/- 0.54 0.000% * 0.0980% (0.15 0.02 0.02) = 0.000% Distance limit 3.44 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 = 0.581, support = 1.92, residual support = 9.64: O HN ALA 124 - QB ALA 124 2.33 +/- 0.35 98.564% * 28.5589% (0.57 1.89 9.46) = 96.503% kept HN LEU 123 - QB ALA 124 5.45 +/- 0.45 1.435% * 71.0742% (0.98 2.72 14.61) = 3.497% kept HE21 GLN 17 - QB ALA 124 19.98 +/- 1.16 0.000% * 0.3669% (0.69 0.02 0.02) = 0.000% Distance limit 3.37 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 = 0.98, support = 1.89, residual support = 9.46: O HN ALA 124 - HA ALA 124 2.67 +/- 0.27 98.443% * 97.5572% (0.98 1.89 9.46) = 99.987% kept HN LEU 123 - HA ALA 124 5.66 +/- 0.40 1.505% * 0.8438% (0.80 0.02 14.61) = 0.013% HN ALA 120 - HA ALA 124 9.90 +/- 0.40 0.047% * 0.1845% (0.18 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 34 16.40 +/- 1.73 0.003% * 0.1220% (0.12 0.02 0.02) = 0.000% HE21 GLN 17 - HA ALA 124 23.75 +/- 1.12 0.000% * 1.0538% (1.00 0.02 0.02) = 0.000% HN LEU 123 - HA ALA 34 18.84 +/- 0.79 0.001% * 0.0977% (0.09 0.02 0.02) = 0.000% HN ALA 124 - HA ALA 34 20.41 +/- 1.20 0.001% * 0.1196% (0.11 0.02 0.02) = 0.000% HN ALA 120 - HA ALA 34 21.23 +/- 0.48 0.000% * 0.0214% (0.02 0.02 0.02) = 0.000% Distance limit 3.90 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 = 0.939, support = 4.82, residual support = 55.4: O HN ALA 124 - HA LEU 123 2.29 +/- 0.03 78.571% * 47.8740% (0.98 4.48 14.61) = 77.272% kept O HN LEU 123 - HA LEU 123 2.85 +/- 0.05 21.330% * 51.8700% (0.80 5.95 193.94) = 22.728% kept HN ALA 120 - HA LEU 123 6.99 +/- 0.13 0.098% * 0.0382% (0.18 0.02 27.76) = 0.000% HE21 GLN 17 - HA LEU 123 20.35 +/- 1.23 0.000% * 0.2179% (1.00 0.02 0.02) = 0.000% Distance limit 3.19 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 15.25 +/- 1.08 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 3.31 A violated in 20 structures by 11.95 A, eliminated. Peak unassigned. Peak 3358 (8.63, 4.60, 54.68 ppm): 5 chemical-shift based assignments, quality = 0.687, support = 5.98, residual support = 22.5: O HN ILE 103 - HA LYS+ 102 2.24 +/- 0.09 99.999% * 99.1192% (0.69 5.98 22.54) = 100.000% kept HN GLN 90 - HA LYS+ 102 18.47 +/- 0.47 0.000% * 0.4187% (0.87 0.02 0.02) = 0.000% HN SER 82 - HA LYS+ 102 20.30 +/- 0.55 0.000% * 0.3315% (0.69 0.02 0.02) = 0.000% HN GLY 109 - HA LYS+ 102 18.13 +/- 0.61 0.000% * 0.0653% (0.14 0.02 0.02) = 0.000% HN GLY 16 - HA LYS+ 102 21.17 +/- 1.34 0.000% * 0.0653% (0.14 0.02 0.02) = 0.000% Distance limit 2.79 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 = 13.8: O HN PHE 95 - HA THR 94 2.22 +/- 0.05 100.000% *100.0000% (0.73 3.16 13.84) = 100.000% kept Distance limit 2.47 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 = 6.28, residual support = 81.7: O HN LEU 80 - HB2 LEU 80 3.57 +/- 0.18 99.948% * 99.3059% (1.00 6.28 81.74) = 100.000% kept HN ALA 34 - HB2 LEU 80 16.08 +/- 0.77 0.014% * 0.3060% (0.97 0.02 0.02) = 0.000% HN CYS 53 - HB2 LEU 80 17.16 +/- 1.51 0.009% * 0.2999% (0.95 0.02 0.02) = 0.000% HN GLN 32 - HB2 LEU 80 14.15 +/- 0.64 0.030% * 0.0882% (0.28 0.02 0.02) = 0.000% Distance limit 3.62 A violated in 0 structures by 0.05 A, kept. Peak 3361 (8.08, 1.34, 40.36 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 6.25, residual support = 81.7: O HN LEU 80 - HB3 LEU 80 2.96 +/- 0.40 99.978% * 99.3023% (1.00 6.25 81.74) = 100.000% kept HN ALA 34 - HB3 LEU 80 16.15 +/- 0.60 0.006% * 0.3076% (0.97 0.02 0.02) = 0.000% HN CYS 53 - HB3 LEU 80 16.92 +/- 1.12 0.004% * 0.3015% (0.95 0.02 0.02) = 0.000% HN GLN 32 - HB3 LEU 80 14.28 +/- 0.57 0.012% * 0.0886% (0.28 0.02 0.02) = 0.000% Distance limit 3.34 A violated in 1 structures by 0.05 A, kept. Peak 3362 (4.81, 1.34, 40.36 ppm): 5 chemical-shift based assignments, quality = 0.98, support = 5.12, residual support = 81.7: O HA LEU 80 - HB3 LEU 80 2.73 +/- 0.26 94.876% * 98.8000% (0.98 5.12 81.74) = 99.981% kept HA THR 23 - HB3 LEU 80 4.97 +/- 1.14 4.618% * 0.3532% (0.90 0.02 7.45) = 0.017% HB THR 23 - HB3 LEU 80 7.29 +/- 1.11 0.323% * 0.3532% (0.90 0.02 7.45) = 0.001% HA ASP- 78 - HB3 LEU 80 8.22 +/- 0.55 0.181% * 0.2389% (0.61 0.02 1.57) = 0.000% HA ASP- 105 - HB3 LEU 80 20.21 +/- 1.04 0.001% * 0.2548% (0.65 0.02 0.02) = 0.000% Distance limit 3.40 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 = 0.464, support = 4.12, residual support = 81.7: O QD2 LEU 80 - HB3 LEU 80 2.63 +/- 0.44 47.244% * 76.0017% (0.57 3.95 81.74) = 76.189% kept O QD1 LEU 80 - HB3 LEU 80 2.64 +/- 0.47 52.693% * 21.2959% (0.14 4.63 81.74) = 23.811% kept T QD1 LEU 73 - HB3 LEU 80 8.41 +/- 0.66 0.039% * 0.6269% (0.92 0.02 0.02) = 0.001% QG2 VAL 41 - HB3 LEU 80 10.71 +/- 0.75 0.010% * 0.1693% (0.25 0.02 0.02) = 0.000% QD2 LEU 98 - HB3 LEU 80 10.71 +/- 0.91 0.011% * 0.0919% (0.14 0.02 0.02) = 0.000% T QD1 LEU 63 - HB3 LEU 80 15.44 +/- 0.88 0.001% * 0.6269% (0.92 0.02 0.02) = 0.000% T QD2 LEU 63 - HB3 LEU 80 17.52 +/- 0.87 0.000% * 0.5438% (0.80 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LEU 80 18.65 +/- 0.99 0.000% * 0.4119% (0.61 0.02 0.02) = 0.000% T QD1 LEU 104 - HB3 LEU 80 18.04 +/- 0.79 0.000% * 0.2317% (0.34 0.02 0.02) = 0.000% Distance limit 2.98 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 = 0.63, support = 4.66, residual support = 76.6: O HA LEU 80 - HG LEU 80 3.60 +/- 0.26 73.986% * 78.8136% (0.63 4.91 81.74) = 93.043% kept HA THR 23 - HG LEU 80 4.78 +/- 1.01 23.508% * 18.5191% (0.58 1.26 7.45) = 6.946% kept HB THR 23 - HG LEU 80 6.79 +/- 0.96 1.782% * 0.2935% (0.58 0.02 7.45) = 0.008% HA ASP- 78 - HG LEU 80 9.46 +/- 0.64 0.255% * 0.1985% (0.39 0.02 1.57) = 0.001% HA ASP- 105 - HG LEU 40 9.36 +/- 0.59 0.250% * 0.1593% (0.31 0.02 0.02) = 0.001% HA THR 23 - HG LEU 73 12.31 +/- 0.35 0.047% * 0.1165% (0.23 0.02 0.02) = 0.000% HB THR 23 - HG LEU 73 12.55 +/- 0.50 0.043% * 0.1165% (0.23 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 73 13.42 +/- 1.05 0.031% * 0.1273% (0.25 0.02 0.02) = 0.000% HB THR 23 - HG12 ILE 19 13.25 +/- 0.53 0.031% * 0.0999% (0.20 0.02 0.02) = 0.000% HA THR 23 - HG12 ILE 19 13.77 +/- 0.30 0.024% * 0.0999% (0.20 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 73 15.01 +/- 0.67 0.014% * 0.0840% (0.17 0.02 0.02) = 0.000% HA LEU 80 - HG12 ILE 19 16.37 +/- 0.99 0.009% * 0.1092% (0.22 0.02 0.02) = 0.000% HA ASP- 105 - HG LEU 80 19.58 +/- 1.31 0.003% * 0.2117% (0.42 0.02 0.02) = 0.000% HA LEU 80 - HG LEU 40 20.61 +/- 1.67 0.002% * 0.2414% (0.48 0.02 0.02) = 0.000% HA THR 23 - HG LEU 40 20.60 +/- 1.31 0.002% * 0.2209% (0.44 0.02 0.02) = 0.000% HB THR 23 - HG LEU 40 20.99 +/- 1.31 0.002% * 0.2209% (0.44 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 73 17.67 +/- 0.29 0.005% * 0.0788% (0.16 0.02 0.02) = 0.000% HA ASP- 105 - HG12 ILE 19 20.34 +/- 0.69 0.002% * 0.0721% (0.14 0.02 0.02) = 0.000% HA ASP- 78 - HG12 ILE 19 20.13 +/- 0.30 0.002% * 0.0676% (0.13 0.02 0.02) = 0.000% HA ASP- 78 - HG LEU 40 24.18 +/- 1.12 0.001% * 0.1494% (0.30 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.207, support = 5.41, residual support = 148.8: HN LEU 73 - HG LEU 73 2.85 +/- 0.26 66.945% * 50.0354% (0.20 5.73 164.70) = 87.909% kept HN VAL 42 - HG LEU 40 4.76 +/- 1.40 8.873% * 38.7880% (0.37 2.34 1.47) = 9.033% kept HN ILE 19 - HG12 ILE 19 3.74 +/- 0.29 14.226% * 8.1036% (0.03 5.36 129.25) = 3.025% kept HN VAL 42 - HG LEU 73 4.36 +/- 0.47 5.743% * 0.1746% (0.20 0.02 2.82) = 0.026% HN ILE 19 - HG LEU 73 5.13 +/- 0.60 3.545% * 0.0353% (0.04 0.02 4.59) = 0.003% HN LEU 73 - HG12 ILE 19 6.88 +/- 0.60 0.387% * 0.1497% (0.17 0.02 4.59) = 0.002% HN LEU 73 - HG LEU 40 8.68 +/- 1.39 0.119% * 0.3310% (0.37 0.02 0.02) = 0.001% HN VAL 42 - HG12 ILE 19 9.01 +/- 0.70 0.073% * 0.1497% (0.17 0.02 0.02) = 0.000% HN LEU 73 - HG LEU 80 11.09 +/- 1.19 0.024% * 0.4399% (0.49 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 40 10.58 +/- 0.41 0.025% * 0.3618% (0.41 0.02 0.02) = 0.000% HN VAL 42 - HG LEU 80 13.53 +/- 1.02 0.007% * 0.4399% (0.49 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 40 11.80 +/- 1.44 0.017% * 0.0668% (0.08 0.02 0.02) = 0.000% HN ILE 19 - HG LEU 80 12.51 +/- 1.13 0.011% * 0.0888% (0.10 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 73 15.09 +/- 0.67 0.003% * 0.1908% (0.21 0.02 0.02) = 0.000% HN LYS+ 106 - HG LEU 80 18.80 +/- 1.31 0.001% * 0.4808% (0.54 0.02 0.02) = 0.000% HN LYS+ 106 - HG12 ILE 19 20.43 +/- 0.67 0.000% * 0.1636% (0.18 0.02 0.02) = 0.000% Distance limit 3.66 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 = 0.754, support = 5.44, residual support = 154.6: O T HA LYS+ 99 - HB3 LYS+ 99 2.76 +/- 0.27 74.761% * 76.7943% (0.76 5.77 167.85) = 91.380% kept HA LEU 40 - HB3 LYS+ 99 3.51 +/- 0.84 25.064% * 21.6060% (0.65 1.92 14.35) = 8.619% kept HA ASN 35 - HB3 LYS+ 99 8.12 +/- 0.58 0.169% * 0.3122% (0.90 0.02 0.02) = 0.001% HA LEU 123 - HB3 LYS+ 99 14.94 +/- 1.43 0.004% * 0.3413% (0.98 0.02 0.02) = 0.000% HA GLU- 15 - HB3 LYS+ 99 17.02 +/- 1.59 0.002% * 0.1561% (0.45 0.02 0.02) = 0.000% T HA ILE 56 - HB3 LYS+ 99 21.59 +/- 0.85 0.000% * 0.3214% (0.92 0.02 0.02) = 0.000% HA PRO 58 - HB3 LYS+ 99 20.84 +/- 0.98 0.000% * 0.1695% (0.49 0.02 0.02) = 0.000% T HA ASP- 113 - HB3 LYS+ 99 21.79 +/- 0.66 0.000% * 0.1431% (0.41 0.02 0.02) = 0.000% HA SER 13 - HB3 LYS+ 99 22.32 +/- 2.12 0.000% * 0.1561% (0.45 0.02 0.02) = 0.000% Distance limit 3.51 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 = 3.65, residual support = 167.8: O HN LYS+ 99 - HB3 LYS+ 99 3.18 +/- 0.15 98.959% * 97.2151% (0.31 3.65 167.85) = 99.994% kept HE1 HIS 122 - HB3 LYS+ 99 10.35 +/- 4.07 0.905% * 0.4302% (0.25 0.02 0.02) = 0.004% HN ASN 35 - HB3 LYS+ 99 9.75 +/- 0.48 0.134% * 1.4410% (0.84 0.02 0.02) = 0.002% HN GLU- 14 - HB3 LYS+ 99 20.88 +/- 1.69 0.002% * 0.2662% (0.15 0.02 0.02) = 0.000% HN ALA 12 - HB3 LYS+ 99 25.20 +/- 1.89 0.000% * 0.6475% (0.38 0.02 0.02) = 0.000% Distance limit 4.02 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 = 1.86, residual support = 19.9: T QD1 LEU 104 - HB3 LYS+ 99 2.08 +/- 0.15 99.997% * 94.7470% (0.41 1.86 19.89) = 100.000% kept T QG2 ILE 89 - HB3 LYS+ 99 14.87 +/- 0.55 0.001% * 2.0665% (0.84 0.02 0.02) = 0.000% QG1 VAL 83 - HB3 LYS+ 99 15.19 +/- 0.77 0.001% * 2.1461% (0.87 0.02 0.02) = 0.000% QD2 LEU 115 - HB3 LYS+ 99 14.94 +/- 0.74 0.001% * 0.4896% (0.20 0.02 0.02) = 0.000% QD2 LEU 80 - HB3 LYS+ 99 16.74 +/- 0.84 0.000% * 0.5508% (0.22 0.02 0.02) = 0.000% Distance limit 3.50 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 = 2.03, residual support = 14.3: T QD2 LEU 40 - HB3 LYS+ 99 2.88 +/- 0.82 98.890% * 96.2550% (0.76 2.03 14.35) = 99.991% kept QG2 ILE 103 - HB3 LYS+ 99 7.19 +/- 0.22 0.900% * 0.7534% (0.61 0.02 0.02) = 0.007% QD1 LEU 67 - HB3 LYS+ 99 9.40 +/- 1.40 0.193% * 0.9020% (0.73 0.02 0.02) = 0.002% HB VAL 75 - HB3 LYS+ 99 16.99 +/- 0.72 0.005% * 1.1751% (0.95 0.02 0.02) = 0.000% QD1 ILE 119 - HB3 LYS+ 99 14.37 +/- 0.93 0.011% * 0.3097% (0.25 0.02 0.02) = 0.000% HG3 LYS+ 74 - HB3 LYS+ 99 19.68 +/- 1.05 0.002% * 0.6047% (0.49 0.02 0.02) = 0.000% Distance limit 3.81 A violated in 0 structures by 0.00 A, kept. Peak 3377 (1.32, 1.72, 37.34 ppm): 10 chemical-shift based assignments, quality = 0.965, support = 5.59, residual support = 167.8: O HG2 LYS+ 99 - HB3 LYS+ 99 2.57 +/- 0.12 99.917% * 98.0935% (0.97 5.59 167.85) = 100.000% kept HG2 LYS+ 38 - HB3 LYS+ 99 9.08 +/- 0.58 0.055% * 0.3626% (1.00 0.02 0.02) = 0.000% HB2 LEU 31 - HB3 LYS+ 99 12.29 +/- 0.54 0.009% * 0.2496% (0.69 0.02 0.02) = 0.000% QB ALA 88 - HB3 LYS+ 99 15.10 +/- 0.42 0.003% * 0.3152% (0.87 0.02 0.02) = 0.000% HB2 LEU 63 - HB3 LYS+ 99 13.75 +/- 0.95 0.005% * 0.1494% (0.41 0.02 0.02) = 0.000% QB ALA 124 - HB3 LYS+ 99 13.84 +/- 1.45 0.006% * 0.0719% (0.20 0.02 0.02) = 0.000% HB3 ASP- 44 - HB3 LYS+ 99 14.58 +/- 0.91 0.004% * 0.1122% (0.31 0.02 0.02) = 0.000% QG2 THR 77 - HB3 LYS+ 99 18.09 +/- 0.54 0.001% * 0.1769% (0.49 0.02 0.02) = 0.000% HG2 LYS+ 111 - HB3 LYS+ 99 21.28 +/- 0.61 0.000% * 0.2777% (0.76 0.02 0.02) = 0.000% HB3 LEU 80 - HB3 LYS+ 99 20.29 +/- 1.12 0.000% * 0.1912% (0.53 0.02 0.02) = 0.000% Distance limit 3.27 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 = 167.8: O T HB2 LYS+ 99 - HA LYS+ 99 2.80 +/- 0.24 99.965% * 99.2867% (0.99 7.00 167.85) = 100.000% kept HB VAL 43 - HA LYS+ 99 10.80 +/- 0.26 0.033% * 0.2707% (0.95 0.02 0.02) = 0.000% HB3 GLN 17 - HA LYS+ 99 18.28 +/- 0.69 0.001% * 0.1620% (0.57 0.02 0.02) = 0.000% QD LYS+ 81 - HA LYS+ 99 22.18 +/- 0.73 0.000% * 0.2805% (0.98 0.02 0.02) = 0.000% Distance limit 3.11 A violated in 0 structures by 0.00 A, kept. Peak 3379 (1.72, 1.24, 26.01 ppm): 18 chemical-shift based assignments, quality = 0.553, support = 5.21, residual support = 176.6: O T QD LYS+ 99 - HG3 LYS+ 99 2.38 +/- 0.15 61.440% * 20.6316% (0.34 5.27 167.85) = 48.875% kept O HB3 LYS+ 99 - HG3 LYS+ 99 3.04 +/- 0.02 14.524% * 58.4392% (0.99 5.14 167.85) = 32.727% kept O T HB ILE 89 - HG12 ILE 89 2.80 +/- 0.11 23.778% * 20.0667% (0.34 5.17 215.49) = 18.398% kept T QD LYS+ 106 - HG12 ILE 89 7.52 +/- 1.33 0.131% * 0.0287% (0.13 0.02 0.02) = 0.000% T QD LYS+ 99 - HG3 LYS+ 38 7.49 +/- 0.85 0.086% * 0.0082% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG3 LYS+ 38 9.16 +/- 0.82 0.025% * 0.0237% (0.10 0.02 0.02) = 0.000% QG1 ILE 56 - HG12 ILE 89 11.99 +/- 0.31 0.004% * 0.0880% (0.38 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 99 12.28 +/- 0.57 0.004% * 0.0708% (0.31 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 99 14.03 +/- 1.01 0.002% * 0.0402% (0.18 0.02 0.02) = 0.000% HB2 LEU 73 - HG12 ILE 89 11.83 +/- 0.40 0.004% * 0.0163% (0.07 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 99 18.70 +/- 0.64 0.000% * 0.2170% (0.95 0.02 0.02) = 0.000% HB3 LYS+ 99 - HG12 ILE 89 16.47 +/- 0.42 0.001% * 0.0922% (0.40 0.02 0.02) = 0.000% T HB ILE 89 - HG3 LYS+ 99 19.64 +/- 0.63 0.000% * 0.1916% (0.84 0.02 0.02) = 0.000% T QD LYS+ 99 - HG12 ILE 89 16.64 +/- 0.28 0.001% * 0.0317% (0.14 0.02 0.02) = 0.000% T QD LYS+ 106 - HG3 LYS+ 38 17.69 +/- 0.98 0.000% * 0.0074% (0.03 0.02 0.02) = 0.000% HB2 LEU 73 - HG3 LYS+ 38 17.43 +/- 0.66 0.000% * 0.0042% (0.02 0.02 0.02) = 0.000% T QG1 ILE 56 - HG3 LYS+ 38 24.29 +/- 0.55 0.000% * 0.0226% (0.10 0.02 0.02) = 0.000% HB ILE 89 - HG3 LYS+ 38 24.49 +/- 0.54 0.000% * 0.0200% (0.09 0.02 0.02) = 0.000% Distance limit 2.85 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 = 167.8: O T HB2 LYS+ 99 - HG3 LYS+ 99 2.46 +/- 0.11 99.738% * 98.6805% (0.99 6.44 167.85) = 100.000% kept T HB VAL 43 - HG12 ILE 89 7.04 +/- 0.32 0.191% * 0.1186% (0.38 0.02 0.02) = 0.000% QD LYS+ 81 - HG12 ILE 89 10.30 +/- 1.02 0.025% * 0.1229% (0.40 0.02 0.02) = 0.000% T HB VAL 43 - HG3 LYS+ 99 13.12 +/- 0.76 0.005% * 0.2924% (0.95 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG3 LYS+ 38 9.35 +/- 0.77 0.038% * 0.0320% (0.10 0.02 0.02) = 0.000% T HB2 LYS+ 99 - HG12 ILE 89 16.37 +/- 0.43 0.001% * 0.1243% (0.40 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 99 18.94 +/- 1.18 0.001% * 0.1750% (0.57 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 99 24.47 +/- 1.00 0.000% * 0.3030% (0.98 0.02 0.02) = 0.000% HB VAL 43 - HG3 LYS+ 38 18.11 +/- 0.65 0.001% * 0.0305% (0.10 0.02 0.02) = 0.000% HB3 GLN 17 - HG12 ILE 89 22.42 +/- 0.37 0.000% * 0.0710% (0.23 0.02 0.02) = 0.000% HB3 GLN 17 - HG3 LYS+ 38 21.29 +/- 0.90 0.000% * 0.0183% (0.06 0.02 0.02) = 0.000% QD LYS+ 81 - HG3 LYS+ 38 27.79 +/- 0.80 0.000% * 0.0316% (0.10 0.02 0.02) = 0.000% Distance limit 2.85 A violated in 0 structures by 0.00 A, kept. Peak 3381 (4.01, 2.50, 34.75 ppm): 9 chemical-shift based assignments, quality = 1.0, support = 5.25, residual support = 111.9: * O HA GLN 116 - HG3 GLN 116 3.53 +/- 0.09 99.991% * 98.1957% (1.00 5.25 111.86) = 100.000% kept HA VAL 70 - HG3 GLN 116 21.25 +/- 0.50 0.002% * 0.3743% (1.00 0.02 0.02) = 0.000% HA VAL 18 - HG3 GLN 116 20.13 +/- 0.61 0.003% * 0.2571% (0.69 0.02 0.02) = 0.000% HA1 GLY 16 - HG3 GLN 116 22.06 +/- 0.85 0.002% * 0.0741% (0.20 0.02 0.02) = 0.000% HA SER 48 - HG3 GLN 116 23.68 +/- 0.66 0.001% * 0.0933% (0.25 0.02 0.02) = 0.000% HA LYS+ 33 - HG3 GLN 116 30.98 +/- 0.44 0.000% * 0.3246% (0.87 0.02 0.02) = 0.000% HB2 SER 37 - HG3 GLN 116 28.76 +/- 0.64 0.000% * 0.1822% (0.49 0.02 0.02) = 0.000% HB2 SER 82 - HG3 GLN 116 31.25 +/- 0.55 0.000% * 0.2270% (0.61 0.02 0.02) = 0.000% HA GLU- 29 - HG3 GLN 116 32.29 +/- 0.51 0.000% * 0.2718% (0.73 0.02 0.02) = 0.000% Distance limit 3.79 A violated in 0 structures by 0.00 A, kept. Peak 3382 (2.37, 2.50, 34.75 ppm): 6 chemical-shift based assignments, quality = 0.98, support = 5.44, residual support = 111.9: O HB2 GLN 116 - HG3 GLN 116 2.31 +/- 0.04 99.990% * 98.8184% (0.98 5.44 111.86) = 100.000% kept HB2 PRO 58 - HG3 GLN 116 10.97 +/- 0.78 0.009% * 0.1661% (0.45 0.02 0.02) = 0.000% HB3 PHE 97 - HG3 GLN 116 16.44 +/- 0.38 0.001% * 0.3322% (0.90 0.02 0.02) = 0.000% HB2 GLU- 100 - HG3 GLN 116 27.24 +/- 0.87 0.000% * 0.3705% (1.00 0.02 0.02) = 0.000% QG GLU- 79 - HG3 GLN 116 25.87 +/- 1.15 0.000% * 0.2097% (0.57 0.02 0.02) = 0.000% QG GLN 32 - HG3 GLN 116 29.24 +/- 0.56 0.000% * 0.1030% (0.28 0.02 0.02) = 0.000% Distance limit 2.53 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 = 94.1: QD2 LEU 115 - HG3 GLN 116 3.83 +/- 0.14 98.938% * 98.7666% (0.97 6.80 94.14) = 99.999% kept QD1 LEU 63 - HG3 GLN 116 9.21 +/- 0.64 0.558% * 0.2069% (0.69 0.02 0.02) = 0.001% QD2 LEU 63 - HG3 GLN 116 9.58 +/- 0.87 0.478% * 0.0465% (0.15 0.02 0.02) = 0.000% QD1 LEU 104 - HG3 GLN 116 16.45 +/- 0.58 0.016% * 0.2952% (0.98 0.02 0.02) = 0.000% QD1 LEU 73 - HG3 GLN 116 20.12 +/- 0.55 0.005% * 0.2069% (0.69 0.02 0.02) = 0.000% QD2 LEU 80 - HG3 GLN 116 23.27 +/- 0.57 0.002% * 0.2952% (0.98 0.02 0.02) = 0.000% QG1 VAL 83 - HG3 GLN 116 23.80 +/- 0.46 0.002% * 0.1827% (0.61 0.02 0.02) = 0.000% Distance limit 3.85 A violated in 1 structures by 0.03 A, kept. Peak 3384 (2.55, 2.50, 34.75 ppm): 3 chemical-shift based assignments, quality = 0.98, support = 5.48, residual support = 111.9: O HG2 GLN 116 - HG3 GLN 116 1.75 +/- 0.00 99.999% * 99.5757% (0.98 5.48 111.86) = 100.000% kept HB3 PHE 95 - HG3 GLN 116 12.28 +/- 0.45 0.001% * 0.3509% (0.95 0.02 0.02) = 0.000% T HG2 GLU- 25 - HG3 GLN 116 34.88 +/- 0.64 0.000% * 0.0734% (0.20 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 = 4.07, residual support = 111.9: O HE21 GLN 116 - HG3 GLN 116 3.41 +/- 0.14 98.856% * 98.4560% (0.69 4.07 111.86) = 99.997% kept HN ALA 120 - HG3 GLN 116 7.41 +/- 0.30 0.995% * 0.2174% (0.31 0.02 0.02) = 0.002% HN ALA 57 - HG3 GLN 116 10.27 +/- 0.61 0.149% * 0.5382% (0.76 0.02 0.02) = 0.001% HE21 GLN 90 - HG3 GLN 116 24.10 +/- 2.21 0.001% * 0.6797% (0.97 0.02 0.02) = 0.000% HD21 ASN 35 - HG3 GLN 116 31.06 +/- 0.90 0.000% * 0.1087% (0.15 0.02 0.02) = 0.000% Distance limit 3.96 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 = 7.45, residual support = 111.9: HN GLN 116 - HG3 GLN 116 3.39 +/- 0.20 96.398% * 98.9713% (0.69 7.45 111.86) = 99.992% kept HN THR 118 - HG3 GLN 116 6.78 +/- 0.16 1.526% * 0.3571% (0.92 0.02 0.02) = 0.006% HN GLU- 114 - HG3 GLN 116 6.54 +/- 0.29 1.996% * 0.0965% (0.25 0.02 0.35) = 0.002% HN PHE 60 - HG3 GLN 116 11.11 +/- 0.68 0.079% * 0.3868% (1.00 0.02 0.02) = 0.000% HN GLU- 15 - HG3 GLN 116 27.05 +/- 0.88 0.000% * 0.1883% (0.49 0.02 0.02) = 0.000% Distance limit 3.82 A violated in 0 structures by 0.00 A, kept. Peak 3388 (1.33, 1.24, 26.01 ppm): 39 chemical-shift based assignments, quality = 0.918, support = 6.6, residual support = 171.5: O T HG2 LYS+ 99 - HG3 LYS+ 99 1.75 +/- 0.00 49.518% * 88.5843% (1.00 6.62 167.85) = 91.078% kept O T HG2 LYS+ 38 - HG3 LYS+ 38 1.75 +/- 0.00 49.518% * 8.6764% (0.10 6.42 209.01) = 8.921% kept QB ALA 88 - HG12 ILE 89 3.66 +/- 0.28 0.667% * 0.0748% (0.28 0.02 7.16) = 0.001% QB ALA 84 - HG12 ILE 89 4.34 +/- 0.27 0.235% * 0.0191% (0.07 0.02 11.41) = 0.000% T HG2 LYS+ 38 - HG3 LYS+ 99 7.16 +/- 0.53 0.012% * 0.2590% (0.97 0.02 0.02) = 0.000% QG2 THR 77 - HG12 ILE 89 6.60 +/- 0.35 0.019% * 0.0336% (0.13 0.02 0.02) = 0.000% T HG2 LYS+ 99 - HG3 LYS+ 38 6.74 +/- 0.76 0.020% * 0.0279% (0.10 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 99 8.88 +/- 0.48 0.003% * 0.0669% (0.25 0.02 15.03) = 0.000% HB3 LEU 80 - HG12 ILE 89 10.07 +/- 1.35 0.002% * 0.0790% (0.29 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 99 12.07 +/- 0.93 0.001% * 0.2328% (0.87 0.02 0.02) = 0.000% HG LEU 98 - HG12 ILE 89 9.49 +/- 0.38 0.002% * 0.0271% (0.10 0.02 0.02) = 0.000% HB3 ASP- 44 - HG12 ILE 89 10.82 +/- 0.30 0.001% * 0.0530% (0.20 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG12 ILE 89 13.29 +/- 1.17 0.000% * 0.1005% (0.37 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 99 14.61 +/- 0.98 0.000% * 0.1628% (0.61 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 99 14.06 +/- 1.53 0.000% * 0.0915% (0.34 0.02 0.02) = 0.000% HB3 PRO 93 - HG12 ILE 89 10.71 +/- 0.29 0.001% * 0.0168% (0.06 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 99 15.74 +/- 0.97 0.000% * 0.1306% (0.49 0.02 0.02) = 0.000% HB2 LEU 31 - HG12 ILE 89 14.90 +/- 0.38 0.000% * 0.0944% (0.35 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 99 16.68 +/- 0.46 0.000% * 0.1843% (0.69 0.02 0.02) = 0.000% HB2 LEU 31 - HG3 LYS+ 38 12.47 +/- 0.58 0.000% * 0.0243% (0.09 0.02 0.02) = 0.000% HB2 LEU 63 - HG12 ILE 89 16.23 +/- 0.21 0.000% * 0.0660% (0.25 0.02 0.02) = 0.000% HG2 LYS+ 99 - HG12 ILE 89 18.25 +/- 0.36 0.000% * 0.1086% (0.40 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 99 21.10 +/- 1.13 0.000% * 0.1949% (0.73 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 99 19.29 +/- 0.73 0.000% * 0.0828% (0.31 0.02 0.02) = 0.000% T HG2 LYS+ 111 - HG3 LYS+ 99 23.32 +/- 0.53 0.000% * 0.2477% (0.92 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 99 17.71 +/- 0.54 0.000% * 0.0470% (0.18 0.02 0.02) = 0.000% HG LEU 98 - HG3 LYS+ 38 14.16 +/- 0.72 0.000% * 0.0070% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 38 - HG12 ILE 89 22.78 +/- 0.76 0.000% * 0.1050% (0.39 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 99 21.28 +/- 0.75 0.000% * 0.0414% (0.15 0.02 0.02) = 0.000% QB ALA 124 - HG3 LYS+ 38 17.77 +/- 1.54 0.000% * 0.0096% (0.04 0.02 0.02) = 0.000% HB2 LEU 63 - HG3 LYS+ 38 20.19 +/- 0.53 0.000% * 0.0170% (0.06 0.02 0.02) = 0.000% QB ALA 124 - HG12 ILE 89 23.10 +/- 0.72 0.000% * 0.0371% (0.14 0.02 0.02) = 0.000% QB ALA 88 - HG3 LYS+ 38 20.97 +/- 0.85 0.000% * 0.0192% (0.07 0.02 0.02) = 0.000% HB3 ASP- 44 - HG3 LYS+ 38 21.17 +/- 0.66 0.000% * 0.0136% (0.05 0.02 0.02) = 0.000% HB3 LEU 80 - HG3 LYS+ 38 24.08 +/- 0.75 0.000% * 0.0203% (0.08 0.02 0.02) = 0.000% QB ALA 84 - HG3 LYS+ 38 21.21 +/- 0.49 0.000% * 0.0049% (0.02 0.02 0.02) = 0.000% QG2 THR 77 - HG3 LYS+ 38 23.40 +/- 0.60 0.000% * 0.0086% (0.03 0.02 0.02) = 0.000% HG2 LYS+ 111 - HG3 LYS+ 38 30.09 +/- 0.77 0.000% * 0.0258% (0.10 0.02 0.02) = 0.000% HB3 PRO 93 - HG3 LYS+ 38 27.20 +/- 0.63 0.000% * 0.0043% (0.02 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 : 1826 with multiple volume contributions : 394 eliminated by violation filter : 151 Peaks: selected : 2699 without assignment : 186 with assignment : 2513 with unique assignment : 2063 with multiple assignment : 450 with reference assignment : 1605 with identical reference assignment : 1287 with compatible reference assignment : 298 with incompatible reference assignment : 8 with additional reference assignment : 12 with additional assignment : 920 Atoms with eliminated volume contribution > 2.5: QD1 ILE 19 2.7 HA HIS 22 3.0 HN GLN 30 2.5 QB LYS+ 33 2.7 QD2 LEU 40 4.0 QD PHE 45 5.0 HD2 PRO 52 3.9 QG2 ILE 56 4.0 QD1 ILE 56 3.1 QD PHE 59 5.5 QD PHE 60 2.7 HN LYS+ 65 6.0 HZ PHE 72 2.6 HA LEU 73 3.0 QB ALA 84 2.9 HA LYS+ 106 3.0 QB LYS+ 106 2.9 QG1 VAL 107 3.0 QG2 VAL 107 4.5 QG2 VAL 108 3.6 QE LYS+ 112 2.7 HA THR 118 4.9 HA ILE 119 3.0 QD1 ILE 119 5.0 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 = 3.94, residual support = 70.2: T HA PHE 60 - QD PHE 60 2.57 +/- 0.46 99.859% * 98.1769% (0.87 3.94 70.20) = 100.000% kept HB THR 94 - QD PHE 60 8.87 +/- 0.43 0.096% * 0.2799% (0.49 0.02 0.02) = 0.000% T QB SER 117 - QD PHE 60 12.01 +/- 0.57 0.014% * 0.5158% (0.90 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 60 13.10 +/- 0.50 0.008% * 0.3256% (0.57 0.02 0.02) = 0.000% HA2 GLY 51 - QD PHE 60 14.40 +/- 0.48 0.005% * 0.3721% (0.65 0.02 0.02) = 0.000% T QB SER 48 - QD PHE 60 13.30 +/- 0.50 0.007% * 0.2159% (0.38 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 60 12.46 +/- 0.47 0.010% * 0.1138% (0.20 0.02 0.02) = 0.000% Distance limit 3.83 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 99.856% * 92.9101% (0.69 1.00 65.65) = 99.997% kept HN TRP 87 - HZ3 TRP 87 7.47 +/- 0.11 0.138% * 1.6408% (0.61 0.02 65.65) = 0.002% HN ALA 91 - HZ3 TRP 87 13.41 +/- 0.46 0.004% * 0.8349% (0.31 0.02 0.02) = 0.000% HD21 ASN 69 - HZ3 TRP 87 19.00 +/- 1.68 0.001% * 1.5315% (0.57 0.02 0.02) = 0.000% HN GLN 17 - HZ3 TRP 87 19.79 +/- 0.97 0.000% * 2.0674% (0.76 0.02 0.02) = 0.000% HN ALA 61 - HZ3 TRP 87 18.12 +/- 0.69 0.001% * 1.0153% (0.38 0.02 0.02) = 0.000% Distance limit 3.66 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 20.89 +/- 1.73 100.000% *100.0000% (0.98 0.02 0.02) = 100.000% kept Distance limit 4.45 A violated in 20 structures by 16.43 A, eliminated. Peak unassigned. Peak 47 (1.15, 8.58, 136.90 ppm): 6 chemical-shift based assignments, quality = 0.764, support = 1.04, residual support = 5.21: QB ALA 20 - HE1 HIS 22 3.48 +/- 0.22 99.983% * 92.9616% (0.76 1.04 5.21) = 100.000% kept QG2 VAL 107 - HE1 HIS 22 17.09 +/- 1.29 0.008% * 2.2214% (0.95 0.02 0.02) = 0.000% HB3 LEU 31 - HE1 HIS 22 18.76 +/- 0.74 0.004% * 0.5855% (0.25 0.02 0.02) = 0.000% HG13 ILE 103 - HE1 HIS 22 21.72 +/- 1.17 0.002% * 1.2355% (0.53 0.02 0.02) = 0.000% HG13 ILE 119 - HE1 HIS 22 21.69 +/- 1.24 0.002% * 0.6529% (0.28 0.02 0.02) = 0.000% HG2 LYS+ 121 - HE1 HIS 22 28.16 +/- 1.23 0.000% * 2.3431% (1.00 0.02 0.02) = 0.000% Distance limit 3.70 A violated in 0 structures by 0.00 A, kept. Peak 48 (8.78, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.299, support = 4.88, residual support = 40.9: HN ASN 28 - HD1 TRP 27 3.55 +/- 0.09 96.023% * 35.3673% (0.25 5.06 43.84) = 93.246% kept HN GLU- 25 - HD1 TRP 27 6.11 +/- 0.26 3.843% * 63.9972% (0.99 2.31 0.16) = 6.752% kept HN ASP- 44 - HD1 TRP 27 10.82 +/- 0.58 0.132% * 0.5491% (0.98 0.02 0.02) = 0.002% HN ALA 110 - HD1 TRP 27 20.48 +/- 0.83 0.003% * 0.0864% (0.15 0.02 0.02) = 0.000% Distance limit 4.39 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 = 1.99, residual support = 96.7: O HE1 TRP 27 - HD1 TRP 27 2.64 +/- 0.00 100.000% *100.0000% (0.92 1.99 96.70) = 100.000% kept Distance limit 3.39 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 = 1.23, residual support = 96.7: O HZ3 TRP 27 - HE3 TRP 27 2.49 +/- 0.00 99.997% * 99.7483% (0.89 1.23 96.70) = 100.000% kept HZ3 TRP 27 - HN LEU 67 14.46 +/- 0.51 0.003% * 0.2517% (0.14 0.02 0.02) = 0.000% Distance limit 3.71 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 = 3.44, residual support = 96.7: HA TRP 27 - HE3 TRP 27 2.34 +/- 0.09 99.996% * 98.2413% (0.96 3.44 96.70) = 100.000% kept HA ALA 91 - HE3 TRP 27 17.10 +/- 0.77 0.001% * 0.5861% (0.98 0.02 0.02) = 0.000% HA VAL 107 - HE3 TRP 27 17.17 +/- 0.38 0.001% * 0.5458% (0.91 0.02 0.02) = 0.000% HA VAL 107 - HN LEU 67 17.08 +/- 0.37 0.001% * 0.0849% (0.14 0.02 0.02) = 0.000% HA TRP 27 - HN LEU 67 17.81 +/- 0.49 0.001% * 0.0888% (0.15 0.02 0.02) = 0.000% HA ALA 110 - HE3 TRP 27 18.27 +/- 0.50 0.000% * 0.0912% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HE3 TRP 27 21.93 +/- 0.45 0.000% * 0.2219% (0.37 0.02 0.02) = 0.000% HA ALA 110 - HN LEU 67 17.41 +/- 0.42 0.001% * 0.0142% (0.02 0.02 0.02) = 0.000% HA ALA 91 - HN LEU 67 24.45 +/- 0.36 0.000% * 0.0912% (0.15 0.02 0.02) = 0.000% HA PRO 52 - HN LEU 67 22.09 +/- 0.27 0.000% * 0.0345% (0.06 0.02 0.02) = 0.000% Distance limit 3.81 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 = 4.07, residual support = 96.7: O HB3 TRP 27 - HE3 TRP 27 2.92 +/- 0.03 99.903% * 91.2157% (0.17 4.07 96.70) = 99.999% kept QE LYS+ 99 - HE3 TRP 27 12.92 +/- 0.44 0.014% * 2.1383% (0.83 0.02 0.02) = 0.000% QE LYS+ 99 - HN LEU 67 10.58 +/- 0.45 0.046% * 0.3327% (0.13 0.02 0.02) = 0.000% QE LYS+ 102 - HE3 TRP 27 15.43 +/- 0.91 0.005% * 2.4706% (0.96 0.02 0.02) = 0.000% QE LYS+ 38 - HE3 TRP 27 16.46 +/- 0.48 0.003% * 2.5373% (0.98 0.02 0.02) = 0.000% HB2 PHE 97 - HE3 TRP 27 13.10 +/- 0.44 0.012% * 0.3950% (0.15 0.02 0.02) = 0.000% QE LYS+ 38 - HN LEU 67 17.64 +/- 0.84 0.002% * 0.3948% (0.15 0.02 0.02) = 0.000% HB2 PHE 97 - HN LEU 67 13.13 +/- 0.27 0.012% * 0.0615% (0.02 0.02 0.02) = 0.000% QE LYS+ 102 - HN LEU 67 20.03 +/- 0.63 0.001% * 0.3844% (0.15 0.02 0.02) = 0.000% HB3 TRP 27 - HN LEU 67 18.86 +/- 0.55 0.001% * 0.0698% (0.03 0.02 0.02) = 0.000% Distance limit 4.06 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 = 0.853, support = 1.46, residual support = 9.94: QG1 VAL 43 - HE3 TRP 27 4.26 +/- 0.65 39.821% * 71.3802% (0.99 1.50 8.91) = 80.118% kept QD2 LEU 73 - HE3 TRP 27 4.42 +/- 0.51 29.971% * 19.8463% (0.28 1.50 14.27) = 16.766% kept HG LEU 31 - HE3 TRP 27 4.69 +/- 0.38 23.176% * 4.6385% (0.41 0.24 13.50) = 3.030% kept QG1 VAL 41 - HE3 TRP 27 7.01 +/- 0.45 1.859% * 0.9003% (0.94 0.02 0.02) = 0.047% QD1 ILE 19 - HE3 TRP 27 7.72 +/- 0.41 1.127% * 0.4633% (0.48 0.02 0.02) = 0.015% QG2 VAL 18 - HN LEU 67 6.88 +/- 0.73 2.588% * 0.1367% (0.14 0.02 0.02) = 0.010% QG2 VAL 18 - HE3 TRP 27 9.80 +/- 0.50 0.263% * 0.8786% (0.91 0.02 0.02) = 0.007% QG2 THR 46 - HE3 TRP 27 10.22 +/- 0.59 0.217% * 0.7950% (0.83 0.02 0.02) = 0.005% QD1 ILE 19 - HN LEU 67 10.12 +/- 1.38 0.360% * 0.0721% (0.08 0.02 0.02) = 0.001% QD2 LEU 104 - HE3 TRP 27 12.80 +/- 0.63 0.051% * 0.3246% (0.34 0.02 0.02) = 0.000% QG1 VAL 41 - HN LEU 67 11.45 +/- 0.22 0.098% * 0.1401% (0.15 0.02 0.02) = 0.000% QD2 LEU 73 - HN LEU 67 9.53 +/- 0.38 0.318% * 0.0412% (0.04 0.02 0.02) = 0.000% QG1 VAL 43 - HN LEU 67 11.68 +/- 0.23 0.086% * 0.1481% (0.15 0.02 0.02) = 0.000% QG2 THR 46 - HN LEU 67 15.17 +/- 0.43 0.018% * 0.1237% (0.13 0.02 0.02) = 0.000% QD2 LEU 104 - HN LEU 67 13.40 +/- 0.43 0.038% * 0.0505% (0.05 0.02 0.02) = 0.000% HG LEU 31 - HN LEU 67 18.05 +/- 0.91 0.007% * 0.0609% (0.06 0.02 0.02) = 0.000% Distance limit 4.45 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 = 5.18, residual support = 14.3: QD1 LEU 73 - HE3 TRP 27 2.02 +/- 0.23 99.463% * 95.4202% (0.37 5.18 14.27) = 99.996% kept QD2 LEU 80 - HE3 TRP 27 6.00 +/- 0.52 0.230% * 0.7502% (0.76 0.02 3.83) = 0.002% QG1 VAL 83 - HE3 TRP 27 6.29 +/- 0.72 0.170% * 0.8804% (0.89 0.02 5.45) = 0.002% QD1 LEU 63 - HN LEU 67 6.52 +/- 0.27 0.107% * 0.0573% (0.06 0.02 0.02) = 0.000% QG2 ILE 89 - HE3 TRP 27 9.72 +/- 0.41 0.011% * 0.2729% (0.28 0.02 0.02) = 0.000% QD1 LEU 104 - HE3 TRP 27 12.72 +/- 0.51 0.002% * 0.9286% (0.94 0.02 0.02) = 0.000% QD1 LEU 63 - HE3 TRP 27 11.99 +/- 0.74 0.003% * 0.3684% (0.37 0.02 0.02) = 0.000% QD2 LEU 115 - HN LEU 67 10.40 +/- 0.70 0.007% * 0.1109% (0.11 0.02 0.02) = 0.000% QD1 LEU 104 - HN LEU 67 11.05 +/- 0.40 0.004% * 0.1445% (0.15 0.02 0.02) = 0.000% QD2 LEU 115 - HE3 TRP 27 16.61 +/- 0.66 0.000% * 0.7128% (0.72 0.02 0.02) = 0.000% QD1 LEU 73 - HN LEU 67 11.84 +/- 0.28 0.003% * 0.0573% (0.06 0.02 0.02) = 0.000% QD2 LEU 80 - HN LEU 67 18.57 +/- 0.56 0.000% * 0.1167% (0.12 0.02 0.02) = 0.000% QG1 VAL 83 - HN LEU 67 19.49 +/- 0.59 0.000% * 0.1370% (0.14 0.02 0.02) = 0.000% QG2 ILE 89 - HN LEU 67 16.46 +/- 0.32 0.000% * 0.0425% (0.04 0.02 0.02) = 0.000% Distance limit 4.06 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 = 0.708, support = 0.0197, residual support = 0.0197: QG2 VAL 75 - HE3 TRP 27 4.00 +/- 0.43 93.991% * 48.6244% (0.72 0.02 0.02) = 98.351% kept QG2 VAL 42 - HE3 TRP 27 8.88 +/- 0.66 1.284% * 37.9108% (0.56 0.02 0.02) = 1.048% QG2 VAL 42 - HN LEU 67 6.75 +/- 0.24 4.669% * 5.8989% (0.09 0.02 0.02) = 0.593% QG2 VAL 75 - HN LEU 67 14.08 +/- 0.46 0.056% * 7.5659% (0.11 0.02 0.02) = 0.009% Distance limit 3.82 A violated in 8 structures by 0.29 A, eliminated. Peak unassigned. Peak 56 (3.48, 7.36, 120.68 ppm): 3 chemical-shift based assignments, quality = 0.923, support = 2.5, residual support = 33.6: O T HB2 HIS 22 - HD2 HIS 22 3.77 +/- 0.16 99.992% * 99.3777% (0.92 2.50 33.64) = 100.000% kept HA LEU 63 - HD2 HIS 22 19.25 +/- 1.15 0.006% * 0.4522% (0.53 0.02 0.02) = 0.000% HA LYS+ 112 - HD2 HIS 22 23.08 +/- 1.61 0.002% * 0.1701% (0.20 0.02 0.02) = 0.000% Distance limit 3.99 A violated in 0 structures by 0.00 A, kept. Peak 57 (3.25, 7.36, 120.68 ppm): 2 chemical-shift based assignments, quality = 0.448, support = 3.12, residual support = 33.6: O T HB3 HIS 22 - HD2 HIS 22 3.45 +/- 0.43 99.998% * 98.8681% (0.45 3.12 33.64) = 100.000% kept HD3 ARG+ 54 - HD2 HIS 22 21.68 +/- 1.49 0.002% * 1.1319% (0.80 0.02 0.02) = 0.000% Distance limit 3.89 A violated in 0 structures by 0.00 A, kept. Peak 58 (2.79, 7.36, 120.68 ppm): 5 chemical-shift based assignments, quality = 0.871, support = 0.0198, residual support = 0.0198: QE LYS+ 74 - HD2 HIS 22 7.84 +/- 1.33 69.959% * 29.7119% (0.92 0.02 0.02) = 78.436% kept HB3 ASP- 78 - HD2 HIS 22 10.07 +/- 1.42 17.036% * 19.5221% (0.61 0.02 0.02) = 12.550% kept QB CYS 50 - HD2 HIS 22 11.60 +/- 1.30 7.206% * 28.8658% (0.90 0.02 0.02) = 7.849% kept HB2 PHE 72 - HD2 HIS 22 12.25 +/- 1.09 5.625% * 4.9662% (0.15 0.02 0.02) = 1.054% HB3 ASN 69 - HD2 HIS 22 22.43 +/- 0.74 0.174% * 16.9340% (0.53 0.02 0.02) = 0.111% Distance limit 4.49 A violated in 20 structures by 2.93 A, eliminated. Peak unassigned. Peak 59 (1.16, 7.36, 120.68 ppm): 6 chemical-shift based assignments, quality = 0.278, support = 2.1, residual support = 5.21: T QB ALA 20 - HD2 HIS 22 3.49 +/- 0.38 99.934% * 90.9572% (0.28 2.10 5.21) = 99.999% kept QG2 VAL 107 - HD2 HIS 22 16.42 +/- 1.44 0.014% * 2.7049% (0.87 0.02 0.02) = 0.000% QG2 THR 94 - HD2 HIS 22 13.70 +/- 1.51 0.046% * 0.6171% (0.20 0.02 0.02) = 0.000% HG13 ILE 103 - HD2 HIS 22 19.18 +/- 1.44 0.005% * 3.0094% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 121 - HD2 HIS 22 26.67 +/- 1.42 0.001% * 2.0172% (0.65 0.02 0.02) = 0.000% HB3 LYS+ 112 - HD2 HIS 22 25.10 +/- 1.50 0.001% * 0.6942% (0.22 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 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 19.82 +/- 1.55 100.000% *100.0000% (0.57 0.02 0.02) = 100.000% kept Distance limit 4.44 A violated in 20 structures by 15.38 A, eliminated. Peak unassigned. Peak 61 (4.58, 7.36, 120.68 ppm): 7 chemical-shift based assignments, quality = 0.946, support = 3.01, residual support = 6.47: HA CYS 21 - HD2 HIS 22 3.70 +/- 0.49 99.647% * 97.2425% (0.95 3.01 6.47) = 99.999% kept HA ALA 47 - HD2 HIS 22 11.18 +/- 1.76 0.251% * 0.1901% (0.28 0.02 0.02) = 0.000% HA CYS 50 - HD2 HIS 22 13.99 +/- 1.67 0.055% * 0.6467% (0.95 0.02 0.02) = 0.000% HA TRP 49 - HD2 HIS 22 15.60 +/- 1.55 0.027% * 0.6836% (1.00 0.02 0.02) = 0.000% HA1 GLY 109 - HD2 HIS 22 18.29 +/- 1.97 0.011% * 0.6597% (0.97 0.02 0.02) = 0.000% HA LYS+ 102 - HD2 HIS 22 22.62 +/- 1.16 0.002% * 0.4422% (0.65 0.02 0.02) = 0.000% HA VAL 108 - HD2 HIS 22 19.73 +/- 2.08 0.006% * 0.1353% (0.20 0.02 0.02) = 0.000% Distance limit 4.23 A violated in 0 structures by 0.00 A, kept. Peak 62 (4.13, 7.19, 127.61 ppm): 10 chemical-shift based assignments, quality = 0.998, support = 3.22, residual support = 43.8: HA ASN 28 - HD1 TRP 27 4.26 +/- 0.10 96.048% * 96.8978% (1.00 3.22 43.84) = 99.992% kept HA THR 26 - HD1 TRP 27 7.67 +/- 0.12 2.877% * 0.1675% (0.28 0.02 20.05) = 0.005% HA1 GLY 101 - HD1 TRP 27 12.06 +/- 2.37 0.307% * 0.4604% (0.76 0.02 0.02) = 0.002% HA LYS+ 81 - HD1 TRP 27 9.96 +/- 0.49 0.619% * 0.1192% (0.20 0.02 0.02) = 0.001% HA ALA 34 - HD1 TRP 27 13.26 +/- 0.28 0.106% * 0.5561% (0.92 0.02 0.02) = 0.001% HA LEU 115 - HD1 TRP 27 21.19 +/- 0.54 0.007% * 0.5971% (0.99 0.02 0.02) = 0.000% HA GLU- 36 - HD1 TRP 27 16.41 +/- 0.48 0.030% * 0.0815% (0.14 0.02 0.02) = 0.000% HA GLU- 114 - HD1 TRP 27 24.08 +/- 0.63 0.003% * 0.3654% (0.61 0.02 0.02) = 0.000% HA ARG+ 54 - HD1 TRP 27 25.55 +/- 0.68 0.002% * 0.4138% (0.69 0.02 0.02) = 0.000% HA ALA 124 - HD1 TRP 27 29.15 +/- 1.28 0.001% * 0.3411% (0.57 0.02 0.02) = 0.000% Distance limit 4.12 A violated in 1 structures by 0.14 A, kept. Peak 63 (3.77, 7.19, 127.61 ppm): 4 chemical-shift based assignments, quality = 0.998, support = 4.26, residual support = 24.5: HA VAL 24 - HD1 TRP 27 3.31 +/- 0.29 99.987% * 99.4270% (1.00 4.26 24.54) = 100.000% kept HA LYS+ 38 - HD1 TRP 27 15.96 +/- 0.44 0.009% * 0.3211% (0.69 0.02 0.02) = 0.000% HA ALA 61 - HD1 TRP 27 19.33 +/- 0.58 0.003% * 0.0925% (0.20 0.02 0.02) = 0.000% HD2 PRO 68 - HD1 TRP 27 22.49 +/- 1.04 0.001% * 0.1594% (0.34 0.02 0.02) = 0.000% Distance limit 3.92 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 = 96.7: O T HB2 TRP 27 - HD1 TRP 27 2.60 +/- 0.00 99.987% * 98.6710% (0.65 3.66 96.70) = 100.000% kept HA THR 77 - HD1 TRP 27 11.80 +/- 0.59 0.012% * 0.7892% (0.95 0.02 0.02) = 0.000% HD2 PRO 93 - HD1 TRP 27 19.39 +/- 0.49 0.001% * 0.5397% (0.65 0.02 0.02) = 0.000% Distance limit 3.57 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 = 96.7: O T HB3 TRP 27 - HD1 TRP 27 3.63 +/- 0.02 99.930% * 98.2225% (0.73 4.09 96.70) = 100.000% kept QE LYS+ 106 - HD1 TRP 27 14.08 +/- 1.76 0.042% * 0.6605% (1.00 0.02 0.02) = 0.000% HB2 PHE 97 - HD1 TRP 27 15.32 +/- 0.43 0.018% * 0.5059% (0.76 0.02 0.02) = 0.000% HB3 PHE 60 - HD1 TRP 27 16.92 +/- 0.58 0.010% * 0.6111% (0.92 0.02 0.02) = 0.000% Distance limit 3.99 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 = 0.749, support = 2.6, residual support = 24.5: T QG2 VAL 24 - HD1 TRP 27 2.66 +/- 0.30 91.223% * 72.8742% (0.76 2.61 24.54) = 96.696% kept QG1 VAL 24 - HD1 TRP 27 4.51 +/- 0.85 8.774% * 25.8860% (0.31 2.30 24.54) = 3.304% kept T QG1 VAL 107 - HD1 TRP 27 16.02 +/- 0.48 0.002% * 0.4721% (0.65 0.02 0.02) = 0.000% HG LEU 63 - HD1 TRP 27 20.11 +/- 1.17 0.001% * 0.4427% (0.61 0.02 0.02) = 0.000% HG3 LYS+ 112 - HD1 TRP 27 26.43 +/- 0.82 0.000% * 0.1625% (0.22 0.02 0.02) = 0.000% HD3 LYS+ 112 - HD1 TRP 27 26.72 +/- 1.48 0.000% * 0.1625% (0.22 0.02 0.02) = 0.000% Distance limit 3.94 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 = 3.52, residual support = 5.39: QG1 VAL 83 - HD1 TRP 27 2.62 +/- 0.60 92.741% * 59.4487% (0.80 3.58 5.45) = 95.888% kept QD2 LEU 80 - HD1 TRP 27 4.56 +/- 0.71 6.008% * 39.3063% (0.87 2.18 3.83) = 4.107% kept QD1 LEU 73 - HD1 TRP 27 6.15 +/- 0.24 1.178% * 0.2022% (0.49 0.02 14.27) = 0.004% QG2 ILE 89 - HD1 TRP 27 10.01 +/- 0.40 0.061% * 0.0822% (0.20 0.02 0.02) = 0.000% QD1 LEU 104 - HD1 TRP 27 14.69 +/- 0.41 0.006% * 0.4116% (0.99 0.02 0.02) = 0.000% QD1 LEU 63 - HD1 TRP 27 15.24 +/- 0.81 0.006% * 0.2022% (0.49 0.02 0.02) = 0.000% QD2 LEU 115 - HD1 TRP 27 19.41 +/- 0.62 0.001% * 0.3469% (0.84 0.02 0.02) = 0.000% Distance limit 3.65 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 = 0.968, support = 0.844, residual support = 6.38: QG2 VAL 83 - HD1 TRP 27 2.87 +/- 0.38 92.003% * 39.3230% (1.00 0.75 5.45) = 88.472% kept QD2 LEU 31 - HD1 TRP 27 4.68 +/- 0.56 7.889% * 59.7365% (0.73 1.57 13.50) = 11.525% kept QD1 ILE 89 - HD1 TRP 27 9.19 +/- 0.36 0.108% * 0.9404% (0.90 0.02 0.02) = 0.002% Distance limit 4.03 A violated in 0 structures by 0.00 A, kept. Peak 69 (6.73, 6.31, 122.21 ppm): 2 chemical-shift based assignments, quality = 0.278, support = 1.09, residual support = 96.7: O T HZ2 TRP 27 - HH2 TRP 27 2.52 +/- 0.00 99.989% * 95.6459% (0.28 1.09 96.70) = 99.999% kept HZ PHE 72 - HH2 TRP 27 11.64 +/- 0.75 0.011% * 4.3541% (0.69 0.02 0.02) = 0.001% Distance limit 4.27 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 = 96.7: O HZ2 TRP 27 - HZ3 TRP 27 4.30 +/- 0.00 100.000% *100.0000% (0.92 1.82 96.70) = 100.000% kept Distance limit 4.49 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 = 1.23, residual support = 96.7: O HE3 TRP 27 - HZ3 TRP 27 2.49 +/- 0.00 99.936% * 95.7875% (1.00 1.23 96.70) = 99.999% kept HN THR 23 - HZ3 TRP 27 9.06 +/- 0.54 0.046% * 0.9443% (0.61 0.02 2.00) = 0.000% QE PHE 95 - HZ3 TRP 27 11.55 +/- 0.39 0.010% * 1.0072% (0.65 0.02 0.02) = 0.000% HN LYS+ 81 - HZ3 TRP 27 13.41 +/- 0.72 0.004% * 0.3466% (0.22 0.02 0.02) = 0.000% HN LEU 67 - HZ3 TRP 27 14.46 +/- 0.51 0.003% * 0.3882% (0.25 0.02 0.02) = 0.000% QD PHE 55 - HZ3 TRP 27 20.28 +/- 0.47 0.000% * 1.5261% (0.98 0.02 0.02) = 0.000% Distance limit 4.52 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 = 0.923, support = 1.36, residual support = 8.9: T QG1 VAL 43 - HH2 TRP 27 1.97 +/- 0.25 96.874% * 93.7669% (0.92 1.36 8.91) = 99.963% kept HG LEU 31 - HH2 TRP 27 4.79 +/- 0.62 1.516% * 0.9677% (0.65 0.02 13.50) = 0.016% QG1 VAL 41 - HH2 TRP 27 4.62 +/- 0.46 0.957% * 1.4926% (1.00 0.02 0.02) = 0.016% QD2 LEU 73 - HH2 TRP 27 5.19 +/- 0.92 0.624% * 0.7282% (0.49 0.02 14.27) = 0.005% QG2 VAL 18 - HH2 TRP 27 10.45 +/- 0.71 0.005% * 1.0863% (0.73 0.02 0.02) = 0.000% QD2 LEU 104 - HH2 TRP 27 9.38 +/- 0.65 0.013% * 0.2620% (0.18 0.02 0.02) = 0.000% QD1 ILE 19 - HH2 TRP 27 9.71 +/- 0.73 0.008% * 0.4159% (0.28 0.02 0.02) = 0.000% QG2 THR 46 - HH2 TRP 27 11.64 +/- 0.70 0.003% * 0.9073% (0.61 0.02 0.02) = 0.000% QD1 ILE 56 - HH2 TRP 27 15.27 +/- 0.49 0.001% * 0.3730% (0.25 0.02 0.02) = 0.000% Distance limit 3.92 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 = 0.888, support = 2.86, residual support = 9.33: T QG1 VAL 43 - HZ3 TRP 27 2.54 +/- 0.61 74.539% * 75.2913% (0.92 2.96 8.91) = 91.983% kept QD2 LEU 73 - HZ3 TRP 27 3.61 +/- 0.81 21.498% * 22.6788% (0.49 1.69 14.27) = 7.991% kept HG LEU 31 - HZ3 TRP 27 4.90 +/- 0.46 2.578% * 0.3569% (0.65 0.02 13.50) = 0.015% QG1 VAL 41 - HZ3 TRP 27 5.43 +/- 0.54 1.028% * 0.5504% (1.00 0.02 0.02) = 0.009% QD1 ILE 19 - HZ3 TRP 27 7.86 +/- 0.63 0.227% * 0.1534% (0.28 0.02 0.02) = 0.001% QG2 VAL 18 - HZ3 TRP 27 9.10 +/- 0.59 0.077% * 0.4006% (0.73 0.02 0.02) = 0.001% QG2 THR 46 - HZ3 TRP 27 10.58 +/- 0.69 0.030% * 0.3346% (0.61 0.02 0.02) = 0.000% QD2 LEU 104 - HZ3 TRP 27 10.94 +/- 0.66 0.020% * 0.0966% (0.18 0.02 0.02) = 0.000% QD1 ILE 56 - HZ3 TRP 27 15.27 +/- 0.34 0.003% * 0.1376% (0.25 0.02 0.02) = 0.000% Distance limit 4.10 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 = 0.896, support = 1.91, residual support = 14.3: T QD1 LEU 73 - HZ3 TRP 27 1.99 +/- 0.30 82.557% * 95.8332% (0.90 1.91 14.27) = 99.933% kept QG2 VAL 41 - HZ3 TRP 27 2.93 +/- 0.52 16.328% * 0.3115% (0.28 0.02 0.02) = 0.064% QD2 LEU 98 - HZ3 TRP 27 4.57 +/- 0.91 1.012% * 0.1728% (0.15 0.02 0.02) = 0.002% QD2 LEU 80 - HZ3 TRP 27 7.73 +/- 0.56 0.023% * 0.5894% (0.53 0.02 3.83) = 0.000% QD1 LEU 80 - HZ3 TRP 27 7.37 +/- 1.66 0.068% * 0.1728% (0.15 0.02 3.83) = 0.000% T QD1 LEU 63 - HZ3 TRP 27 10.27 +/- 0.71 0.005% * 1.0046% (0.90 0.02 0.02) = 0.000% QD2 LEU 63 - HZ3 TRP 27 11.69 +/- 1.00 0.002% * 0.9357% (0.84 0.02 0.02) = 0.000% T QD1 LEU 104 - HZ3 TRP 27 10.74 +/- 0.56 0.003% * 0.3457% (0.31 0.02 0.02) = 0.000% QD2 LEU 115 - HZ3 TRP 27 15.05 +/- 0.63 0.000% * 0.6342% (0.57 0.02 0.02) = 0.000% Distance limit 4.36 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 = 1.76, residual support = 13.5: T QD2 LEU 31 - HZ3 TRP 27 2.80 +/- 0.13 98.587% * 97.3021% (0.76 1.76 13.50) = 99.979% kept QG2 VAL 83 - HZ3 TRP 27 6.12 +/- 0.62 1.235% * 1.4432% (1.00 0.02 5.45) = 0.019% QD1 ILE 89 - HZ3 TRP 27 8.16 +/- 0.40 0.178% * 1.2547% (0.87 0.02 0.02) = 0.002% Distance limit 3.96 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 = 1.76, residual support = 13.5: QD2 LEU 31 - HH2 TRP 27 2.79 +/- 0.19 97.890% * 97.3039% (0.76 1.76 13.50) = 99.969% kept QG2 VAL 83 - HH2 TRP 27 5.80 +/- 0.56 1.773% * 1.4422% (1.00 0.02 5.45) = 0.027% QD1 ILE 89 - HH2 TRP 27 7.29 +/- 0.36 0.337% * 1.2538% (0.87 0.02 0.02) = 0.004% Distance limit 3.94 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 = 0.985, support = 1.89, residual support = 14.1: QD1 LEU 73 - HH2 TRP 27 3.86 +/- 0.43 9.748% * 95.9918% (1.00 1.91 14.27) = 98.695% kept QG2 VAL 41 - HH2 TRP 27 2.42 +/- 0.37 89.959% * 0.1361% (0.14 0.02 0.02) = 1.292% QD2 LEU 80 - HH2 TRP 27 8.50 +/- 0.62 0.075% * 0.7687% (0.76 0.02 3.83) = 0.006% QG1 VAL 83 - HH2 TRP 27 7.52 +/- 0.65 0.154% * 0.1552% (0.15 0.02 5.45) = 0.003% QD1 LEU 63 - HH2 TRP 27 10.25 +/- 0.78 0.023% * 1.0036% (1.00 0.02 0.02) = 0.002% QD1 LEU 104 - HH2 TRP 27 9.58 +/- 0.47 0.027% * 0.5292% (0.53 0.02 0.02) = 0.002% QD2 LEU 63 - HH2 TRP 27 11.65 +/- 1.11 0.011% * 0.6101% (0.61 0.02 0.02) = 0.001% QD2 LEU 115 - HH2 TRP 27 14.86 +/- 0.61 0.002% * 0.8054% (0.80 0.02 0.02) = 0.000% Distance limit 4.49 A violated in 2 structures by 0.04 A, kept. Peak 78 (6.31, 6.75, 114.38 ppm): 1 chemical-shift based assignment, quality = 0.991, support = 1.09, residual support = 96.7: O T HH2 TRP 27 - HZ2 TRP 27 2.52 +/- 0.00 100.000% *100.0000% (0.99 1.09 96.70) = 100.000% kept Distance limit 3.39 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 = 0.98, support = 0.75, residual support = 6.24: HZ2 TRP 87 - HZ2 TRP 27 2.25 +/- 0.39 99.637% * 94.8916% (0.98 0.75 6.24) = 99.992% kept HD21 ASN 28 - HZ2 TRP 27 6.41 +/- 0.27 0.320% * 2.2393% (0.87 0.02 43.84) = 0.008% QE PHE 60 - HZ2 TRP 27 9.70 +/- 0.88 0.042% * 1.7733% (0.69 0.02 0.02) = 0.001% HN LEU 63 - HZ2 TRP 27 17.16 +/- 0.66 0.001% * 0.6437% (0.25 0.02 0.02) = 0.000% HN ILE 56 - HZ2 TRP 27 20.67 +/- 0.78 0.000% * 0.4521% (0.18 0.02 0.02) = 0.000% Distance limit 4.33 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 = 96.7: O HE1 TRP 27 - HZ2 TRP 27 2.85 +/- 0.00 100.000% *100.0000% (0.90 1.20 96.70) = 100.000% kept Distance limit 4.26 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 3.37 +/- 0.57 100.000% *100.0000% (0.92 2.00 6.24) = 100.000% kept Distance limit 4.19 A violated in 0 structures by 0.00 A, kept. Peak 82 (0.05, 6.75, 114.38 ppm): 2 chemical-shift based assignments, quality = 0.555, support = 3.52, residual support = 12.7: T QD2 LEU 31 - HZ2 TRP 27 3.09 +/- 0.18 75.602% * 61.6045% (0.49 3.96 13.50) = 83.254% kept T QG2 VAL 43 - HZ2 TRP 27 4.10 +/- 0.90 24.398% * 38.3955% (0.90 1.34 8.91) = 16.746% kept Distance limit 3.77 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 = 0.897, support = 1.96, residual support = 12.3: T QD1 ILE 89 - QD PHE 45 2.55 +/- 0.18 98.516% * 98.0787% (0.90 1.97 12.34) = 99.983% kept QG2 VAL 83 - QD PHE 45 5.27 +/- 0.36 1.406% * 1.1131% (1.00 0.02 0.49) = 0.016% QD2 LEU 31 - QD PHE 45 8.49 +/- 0.29 0.077% * 0.8082% (0.73 0.02 0.02) = 0.001% Distance limit 3.64 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 = 0.967, support = 3.06, residual support = 10.8: QD1 ILE 89 - QE PHE 45 2.55 +/- 0.17 79.807% * 62.2212% (0.97 3.23 12.34) = 86.859% kept QG2 VAL 83 - QE PHE 45 3.36 +/- 0.39 20.014% * 37.5368% (0.98 1.92 0.49) = 13.141% kept QD2 LEU 31 - QE PHE 45 7.08 +/- 0.27 0.180% * 0.2420% (0.61 0.02 0.02) = 0.001% Distance limit 3.57 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 2.08 +/- 0.20 99.990% * 99.3501% (1.00 2.96 18.03) = 100.000% kept QD1 LEU 115 - QD PHE 45 10.11 +/- 0.55 0.010% * 0.6499% (0.97 0.02 0.02) = 0.000% Distance limit 3.83 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 +/- 0.29 99.157% * 97.4515% (0.99 2.00 18.03) = 99.996% kept HG3 LYS+ 74 - QD PHE 45 7.88 +/- 0.37 0.454% * 0.3690% (0.38 0.02 0.02) = 0.002% QG2 ILE 103 - QD PHE 45 9.20 +/- 0.30 0.171% * 0.4786% (0.49 0.02 0.02) = 0.001% QD2 LEU 40 - QD PHE 45 10.04 +/- 0.33 0.107% * 0.6361% (0.65 0.02 0.02) = 0.001% QD1 LEU 67 - QD PHE 45 11.75 +/- 0.55 0.040% * 0.5964% (0.61 0.02 0.02) = 0.000% QD1 ILE 119 - QD PHE 45 11.64 +/- 0.24 0.042% * 0.3354% (0.34 0.02 0.02) = 0.000% HB2 LEU 104 - QD PHE 45 12.39 +/- 0.24 0.029% * 0.1331% (0.14 0.02 0.02) = 0.000% Distance limit 3.97 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 = 0.647, support = 2.67, residual support = 10.6: T QG2 THR 77 - QD PHE 45 3.04 +/- 0.11 93.523% * 94.7668% (0.65 2.67 10.62) = 99.971% kept HB3 LEU 80 - QD PHE 45 6.03 +/- 1.17 3.425% * 0.4124% (0.38 0.02 0.02) = 0.016% QB ALA 88 - QD PHE 45 7.24 +/- 0.22 0.523% * 1.0605% (0.97 0.02 0.02) = 0.006% T HB3 ASP- 44 - QD PHE 45 5.61 +/- 0.17 2.449% * 0.2175% (0.20 0.02 12.77) = 0.006% HG2 LYS+ 111 - QD PHE 45 12.47 +/- 0.89 0.022% * 0.6665% (0.61 0.02 0.02) = 0.000% HB2 LEU 63 - QD PHE 45 11.30 +/- 0.27 0.036% * 0.3055% (0.28 0.02 0.02) = 0.000% HB2 LEU 31 - QD PHE 45 12.78 +/- 0.37 0.017% * 0.5781% (0.53 0.02 0.02) = 0.000% HG2 LYS+ 99 - QD PHE 45 15.94 +/- 0.39 0.005% * 0.9532% (0.87 0.02 0.02) = 0.000% HG2 LYS+ 38 - QD PHE 45 19.96 +/- 0.49 0.001% * 1.0395% (0.95 0.02 0.02) = 0.000% Distance limit 3.45 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 = 0.758, support = 0.75, residual support = 25.9: QG2 THR 94 - QD PHE 45 3.85 +/- 0.33 80.288% * 67.1270% (0.80 0.75 27.17) = 91.413% kept HG12 ILE 89 - QD PHE 45 4.97 +/- 0.22 19.556% * 25.8744% (0.31 0.75 12.34) = 8.583% kept HB3 LEU 71 - QD PHE 45 13.38 +/- 0.80 0.051% * 2.2157% (0.99 0.02 0.02) = 0.002% HG3 LYS+ 111 - QD PHE 45 12.75 +/- 0.88 0.069% * 0.8390% (0.38 0.02 0.02) = 0.001% HD2 LYS+ 112 - QD PHE 45 16.04 +/- 0.85 0.018% * 2.2355% (1.00 0.02 0.02) = 0.001% HB3 LYS+ 112 - QD PHE 45 15.81 +/- 0.40 0.018% * 1.7084% (0.76 0.02 0.02) = 0.001% Distance limit 4.10 A violated in 0 structures by 0.00 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 2.20 +/- 0.26 99.994% * 99.3041% (0.90 2.31 18.03) = 100.000% kept QD1 LEU 115 - QE PHE 45 11.61 +/- 0.53 0.006% * 0.6959% (0.73 0.02 0.02) = 0.000% Distance limit 4.15 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 = 0.596, support = 0.718, residual support = 11.8: HB ILE 89 - QE PHE 45 3.21 +/- 0.28 26.540% * 94.4406% (0.61 0.75 12.34) = 95.635% kept HB VAL 43 - QE PHE 45 2.64 +/- 0.32 73.231% * 1.5584% (0.38 0.02 0.02) = 4.354% kept QD LYS+ 81 - QE PHE 45 7.59 +/- 0.70 0.199% * 1.2816% (0.31 0.02 0.02) = 0.010% QG1 ILE 56 - QE PHE 45 10.43 +/- 0.25 0.021% * 0.6407% (0.15 0.02 0.02) = 0.001% HB2 LYS+ 99 - QE PHE 45 13.35 +/- 0.60 0.005% * 1.1545% (0.28 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE PHE 45 13.41 +/- 0.52 0.005% * 0.9244% (0.22 0.02 0.02) = 0.000% Distance limit 4.21 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 = 9.69: HB3 MET 96 - QE PHE 45 3.48 +/- 0.24 99.876% * 93.6219% (0.45 2.00 9.69) = 99.998% kept HB VAL 18 - QE PHE 45 12.10 +/- 0.89 0.066% * 1.4344% (0.69 0.02 0.02) = 0.001% HB2 LEU 40 - QE PHE 45 13.83 +/- 0.31 0.027% * 1.7442% (0.84 0.02 0.02) = 0.001% HB2 LEU 67 - QE PHE 45 14.80 +/- 0.66 0.019% * 0.8585% (0.41 0.02 0.02) = 0.000% HB3 ARG+ 54 - QE PHE 45 17.15 +/- 0.38 0.007% * 1.9277% (0.92 0.02 0.02) = 0.000% HB3 GLU- 14 - QE PHE 45 18.96 +/- 1.39 0.005% * 0.4133% (0.20 0.02 0.02) = 0.000% Distance limit 4.27 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 = 0.223, support = 1.9, residual support = 9.27: T HB2 MET 96 - QE PHE 45 3.60 +/- 0.16 82.376% * 68.5833% (0.22 1.97 9.69) = 95.578% kept QG GLN 90 - QE PHE 45 5.56 +/- 1.47 16.416% * 15.7631% (0.22 0.45 0.02) = 4.378% kept HB3 ASP- 76 - QE PHE 45 7.80 +/- 0.33 0.850% * 2.2758% (0.73 0.02 0.02) = 0.033% HG3 MET 92 - QE PHE 45 11.62 +/- 0.51 0.081% * 3.0246% (0.97 0.02 0.02) = 0.004% HB2 ASP- 105 - QE PHE 45 11.69 +/- 0.27 0.072% * 2.8931% (0.92 0.02 0.02) = 0.004% HB2 GLU- 29 - QE PHE 45 12.86 +/- 0.56 0.042% * 2.8107% (0.90 0.02 0.02) = 0.002% T HB3 PHE 72 - QE PHE 45 10.64 +/- 0.71 0.128% * 0.5489% (0.18 0.02 0.02) = 0.001% HG12 ILE 119 - QE PHE 45 14.80 +/- 0.56 0.018% * 1.6489% (0.53 0.02 0.02) = 0.000% HG2 GLU- 100 - QE PHE 45 16.53 +/- 0.38 0.009% * 2.0274% (0.65 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 45 16.70 +/- 1.32 0.010% * 0.4241% (0.14 0.02 0.02) = 0.000% Distance limit 4.49 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 99.843% * 97.4552% (0.53 1.00 77.22) = 99.996% kept HZ3 TRP 27 - QE PHE 45 6.48 +/- 0.36 0.157% * 2.5448% (0.69 0.02 0.02) = 0.004% Distance limit 3.40 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 99.998% * 98.1517% (0.65 3.22 77.22) = 100.000% kept HD2 HIS 122 - QE PHE 45 14.54 +/- 0.46 0.001% * 0.8448% (0.90 0.02 0.02) = 0.000% HE22 GLN 116 - QE PHE 45 19.69 +/- 0.74 0.000% * 0.8171% (0.87 0.02 0.02) = 0.000% HE22 GLN 17 - QE PHE 45 18.11 +/- 1.04 0.000% * 0.1864% (0.20 0.02 0.02) = 0.000% Distance limit 3.32 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 = 9.69: HB3 MET 96 - QD PHE 45 4.20 +/- 0.17 99.493% * 96.5080% (0.80 2.00 9.69) = 99.997% kept HB VAL 18 - QD PHE 45 11.23 +/- 0.81 0.315% * 0.4111% (0.34 0.02 0.02) = 0.001% HB2 LEU 40 - QD PHE 45 14.46 +/- 0.28 0.062% * 1.2052% (1.00 0.02 0.02) = 0.001% HB3 ARG+ 54 - QD PHE 45 14.93 +/- 0.38 0.051% * 0.7310% (0.61 0.02 0.02) = 0.000% HB2 LEU 67 - QD PHE 45 14.44 +/- 0.67 0.064% * 0.1860% (0.15 0.02 0.02) = 0.000% HB3 GLU- 14 - QD PHE 45 19.05 +/- 1.39 0.013% * 0.5867% (0.49 0.02 0.02) = 0.000% HG3 MET 11 - QD PHE 45 27.26 +/- 2.04 0.002% * 0.3720% (0.31 0.02 0.02) = 0.000% Distance limit 4.45 A violated in 0 structures by 0.00 A, kept. Peak 96 (2.22, 6.86, 131.77 ppm): 9 chemical-shift based assignments, quality = 0.871, support = 1.93, residual support = 9.04: HB2 MET 96 - QD PHE 45 4.67 +/- 0.13 86.383% * 63.5386% (0.87 2.00 9.69) = 93.284% kept HB3 ASP- 76 - QD PHE 45 6.57 +/- 0.32 11.611% * 33.9831% (0.92 1.01 0.02) = 6.706% kept HG3 MET 92 - QD PHE 45 9.78 +/- 0.53 1.155% * 0.2499% (0.34 0.02 0.02) = 0.005% HB2 ASP- 105 - QD PHE 45 11.67 +/- 0.23 0.361% * 0.5319% (0.73 0.02 0.02) = 0.003% HB VAL 70 - QD PHE 45 14.23 +/- 0.26 0.110% * 0.3284% (0.45 0.02 0.02) = 0.001% QG GLN 17 - QD PHE 45 14.05 +/- 0.55 0.121% * 0.2749% (0.38 0.02 0.02) = 0.001% HB2 GLU- 25 - QD PHE 45 14.04 +/- 0.30 0.119% * 0.2037% (0.28 0.02 0.02) = 0.000% HB2 GLU- 29 - QD PHE 45 14.18 +/- 0.56 0.114% * 0.1826% (0.25 0.02 0.02) = 0.000% HG2 GLU- 100 - QD PHE 45 17.97 +/- 0.36 0.027% * 0.7069% (0.97 0.02 0.02) = 0.000% Distance limit 4.67 A violated in 0 structures by 0.01 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 2.31 +/- 0.02 99.924% * 98.1651% (0.80 4.62 77.22) = 100.000% kept HB VAL 107 - QD PHE 45 8.24 +/- 0.54 0.052% * 0.1992% (0.38 0.02 0.02) = 0.000% HB3 ASP- 86 - QD PHE 45 9.67 +/- 0.33 0.019% * 0.4604% (0.87 0.02 0.02) = 0.000% QE LYS+ 112 - QD PHE 45 12.90 +/- 0.82 0.004% * 0.4250% (0.80 0.02 0.02) = 0.000% HG2 GLU- 29 - QD PHE 45 16.12 +/- 0.28 0.001% * 0.5123% (0.97 0.02 0.02) = 0.000% HB3 ASP- 62 - QD PHE 45 14.92 +/- 0.26 0.001% * 0.2380% (0.45 0.02 0.02) = 0.000% Distance limit 3.59 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 2.53 +/- 0.03 99.893% * 99.2003% (0.97 3.92 77.22) = 100.000% kept HB2 CYS 21 - QD PHE 45 8.04 +/- 0.29 0.100% * 0.2761% (0.53 0.02 0.02) = 0.000% QE LYS+ 111 - QD PHE 45 12.80 +/- 0.83 0.006% * 0.5236% (1.00 0.02 0.02) = 0.000% Distance limit 3.72 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 = 27.2: HB THR 94 - QD PHE 45 3.76 +/- 0.24 96.998% * 93.8952% (0.69 2.96 27.17) = 99.981% kept QB SER 85 - QD PHE 45 7.79 +/- 0.27 1.365% * 0.8745% (0.95 0.02 0.02) = 0.013% QB SER 48 - QD PHE 45 9.46 +/- 0.28 0.407% * 0.7403% (0.80 0.02 0.02) = 0.003% HA ALA 88 - QD PHE 45 8.31 +/- 0.29 0.923% * 0.1426% (0.15 0.02 0.02) = 0.001% HD2 PRO 52 - QD PHE 45 10.80 +/- 0.37 0.182% * 0.2853% (0.31 0.02 0.02) = 0.001% HA2 GLY 51 - QD PHE 45 13.97 +/- 0.13 0.039% * 0.4864% (0.53 0.02 0.02) = 0.000% HA LYS+ 65 - QD PHE 45 16.49 +/- 0.30 0.015% * 0.8291% (0.90 0.02 0.02) = 0.000% QB SER 117 - QD PHE 45 14.58 +/- 0.37 0.030% * 0.2570% (0.28 0.02 0.02) = 0.000% HA2 GLY 16 - QD PHE 45 17.99 +/- 0.44 0.009% * 0.8745% (0.95 0.02 0.02) = 0.000% HA ALA 120 - QD PHE 45 18.26 +/- 0.26 0.008% * 0.8922% (0.97 0.02 0.02) = 0.000% HA LYS+ 121 - QD PHE 45 17.48 +/- 0.32 0.010% * 0.5607% (0.61 0.02 0.02) = 0.000% HA GLN 32 - QD PHE 45 16.40 +/- 0.41 0.015% * 0.1619% (0.18 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.00 A, kept. Peak 100 (4.31, 6.86, 131.77 ppm): 10 chemical-shift based assignments, quality = 0.341, support = 3.8, residual support = 12.8: HA ASP- 44 - QD PHE 45 3.32 +/- 0.17 91.036% * 92.7630% (0.34 3.80 12.77) = 99.958% kept HB THR 77 - QD PHE 45 5.09 +/- 0.16 7.385% * 0.3975% (0.28 0.02 10.62) = 0.035% HA SER 85 - QD PHE 45 7.64 +/- 0.29 0.645% * 0.3975% (0.28 0.02 0.02) = 0.003% HA ASP- 86 - QD PHE 45 9.84 +/- 0.31 0.141% * 1.4014% (0.98 0.02 0.02) = 0.002% HA TRP 87 - QD PHE 45 7.57 +/- 0.34 0.705% * 0.2206% (0.15 0.02 0.02) = 0.002% HA LEU 104 - QD PHE 45 14.06 +/- 0.13 0.016% * 1.1942% (0.84 0.02 0.02) = 0.000% HA ILE 103 - QD PHE 45 11.12 +/- 0.18 0.067% * 0.2829% (0.20 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 45 19.43 +/- 0.81 0.002% * 1.4265% (1.00 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 45 24.05 +/- 1.46 0.001% * 1.3798% (0.97 0.02 0.02) = 0.000% HA MET 11 - QD PHE 45 26.53 +/- 1.62 0.000% * 0.5366% (0.38 0.02 0.02) = 0.000% Distance limit 4.55 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 3.16 +/- 0.02 99.378% * 96.5626% (0.25 4.62 77.22) = 99.997% kept HA MET 92 - QD PHE 45 7.96 +/- 0.64 0.555% * 0.4181% (0.25 0.02 0.02) = 0.002% HA VAL 41 - QD PHE 45 10.77 +/- 0.16 0.063% * 1.3426% (0.80 0.02 0.02) = 0.001% HA HIS 122 - QD PHE 45 16.90 +/- 0.49 0.004% * 1.6767% (1.00 0.02 0.02) = 0.000% Distance limit 4.46 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 = 4.92, residual support = 77.2: HN PHE 45 - QD PHE 45 2.06 +/- 0.12 99.049% * 98.5494% (0.45 4.92 77.22) = 99.996% kept HN ASP- 44 - QD PHE 45 4.52 +/- 0.11 0.937% * 0.4010% (0.45 0.02 12.77) = 0.004% HN ALA 110 - QD PHE 45 9.53 +/- 0.76 0.011% * 0.6143% (0.69 0.02 0.02) = 0.000% HN GLU- 25 - QD PHE 45 12.20 +/- 0.40 0.002% * 0.4353% (0.49 0.02 0.02) = 0.000% Distance limit 4.43 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 99.996% * 97.6566% (0.98 1.00 77.22) = 100.000% kept QD PHE 72 - HZ PHE 45 11.74 +/- 0.42 0.004% * 1.7284% (0.87 0.02 0.02) = 0.000% HD22 ASN 69 - HZ PHE 45 21.16 +/- 0.76 0.000% * 0.6150% (0.31 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.481, support = 4.26, residual support = 58.6: HN TRP 49 - HD1 TRP 49 1.84 +/- 0.64 89.565% * 35.3544% (0.38 4.50 70.53) = 82.495% kept HN CYS 50 - HD1 TRP 49 2.67 +/- 0.55 10.434% * 64.3919% (0.98 3.14 2.12) = 17.505% kept HN VAL 83 - HD1 TRP 49 16.19 +/- 1.05 0.001% * 0.2538% (0.61 0.02 0.02) = 0.000% Distance limit 3.61 A violated in 1 structures by 0.03 A, kept. Peak 105 (11.09, 7.35, 128.88 ppm): 1 chemical-shift based assignment, quality = 0.835, support = 1.89, residual support = 70.5: O HE1 TRP 49 - HD1 TRP 49 2.64 +/- 0.00 100.000% *100.0000% (0.84 1.89 70.53) = 100.000% kept Distance limit 3.35 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 = 70.5: O HH2 TRP 49 - HZ2 TRP 49 2.52 +/- 0.00 99.999% * 98.0741% (0.41 1.00 70.53) = 100.000% kept QD PHE 97 - HZ2 TRP 49 17.68 +/- 0.49 0.001% * 0.7362% (0.15 0.02 0.02) = 0.000% HE21 GLN 30 - HZ2 TRP 49 22.66 +/- 0.96 0.000% * 1.1897% (0.25 0.02 0.02) = 0.000% Distance limit 3.36 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 = 70.5: O HE1 TRP 49 - HZ2 TRP 49 2.85 +/- 0.00 100.000% *100.0000% (0.53 1.00 70.53) = 100.000% kept Distance limit 4.16 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 = 70.5: O HZ2 TRP 49 - HH2 TRP 49 2.52 +/- 0.00 100.000% * 98.7227% (1.00 1.00 70.53) = 100.000% kept HN LYS+ 121 - HH2 TRP 49 24.09 +/- 0.45 0.000% * 1.2773% (0.65 0.02 0.02) = 0.000% Distance limit 3.23 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 = 0.909, support = 1.1, residual support = 6.72: QD1 ILE 89 - HZ PHE 45 3.67 +/- 0.28 23.339% * 77.7050% (0.84 1.74 12.34) = 52.571% kept QG2 VAL 83 - HZ PHE 45 2.90 +/- 0.34 76.310% * 21.4370% (0.99 0.40 0.49) = 47.420% kept QD2 LEU 31 - HZ PHE 45 7.34 +/- 0.38 0.351% * 0.8580% (0.80 0.02 0.02) = 0.009% Distance limit 4.32 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 = 3.72, residual support = 70.5: O T HB2 TRP 49 - HD1 TRP 49 3.92 +/- 0.03 99.703% * 97.6535% (0.65 3.72 70.53) = 99.999% kept HA VAL 75 - HD1 TRP 49 12.42 +/- 0.72 0.103% * 0.4591% (0.57 0.02 0.02) = 0.000% HA2 GLY 109 - HD1 TRP 49 12.47 +/- 0.91 0.107% * 0.2255% (0.28 0.02 0.02) = 0.000% HA ALA 84 - HD1 TRP 49 14.21 +/- 1.04 0.048% * 0.3636% (0.45 0.02 0.02) = 0.000% HD3 PRO 58 - HD1 TRP 49 14.80 +/- 0.31 0.035% * 0.2503% (0.31 0.02 0.02) = 0.000% HA ILE 119 - HD1 TRP 49 22.87 +/- 0.39 0.003% * 0.5889% (0.73 0.02 0.02) = 0.000% HA THR 118 - HD1 TRP 49 23.52 +/- 0.44 0.002% * 0.4591% (0.57 0.02 0.02) = 0.000% Distance limit 4.17 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 = 3.72, residual support = 70.5: O T HB3 TRP 49 - HD1 TRP 49 3.05 +/- 0.10 99.995% * 99.5669% (0.90 3.72 70.53) = 100.000% kept HB3 PHE 59 - HD1 TRP 49 15.91 +/- 0.37 0.005% * 0.4331% (0.73 0.02 0.02) = 0.000% Distance limit 3.49 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 = 3.66, residual support = 15.6: QB ALA 47 - HD1 TRP 49 1.97 +/- 0.60 99.994% * 98.9975% (0.84 3.66 15.60) = 100.000% kept QG1 VAL 42 - HD1 TRP 49 15.70 +/- 0.51 0.002% * 0.4697% (0.73 0.02 0.02) = 0.000% HG2 LYS+ 112 - HD1 TRP 49 17.05 +/- 1.27 0.003% * 0.2428% (0.38 0.02 0.02) = 0.000% QB ALA 64 - HD1 TRP 49 16.92 +/- 0.40 0.002% * 0.2900% (0.45 0.02 0.02) = 0.000% Distance limit 4.22 A violated in 1 structures by 0.02 A, kept. Peak 118 (1.84, 7.49, 115.54 ppm): 13 chemical-shift based assignments, quality = 0.867, support = 0.75, residual support = 3.5: HB3 PRO 52 - HZ2 TRP 49 4.00 +/- 0.17 99.047% * 82.8881% (0.87 0.75 3.50) = 99.984% kept HG2 ARG+ 54 - HZ2 TRP 49 9.89 +/- 0.42 0.456% * 1.7504% (0.69 0.02 0.02) = 0.010% HB3 GLN 90 - HZ2 TRP 49 10.41 +/- 0.75 0.365% * 1.1424% (0.45 0.02 0.02) = 0.005% QB LYS+ 81 - HZ2 TRP 49 13.19 +/- 0.66 0.082% * 0.9564% (0.38 0.02 0.02) = 0.001% QB LYS+ 106 - HZ2 TRP 49 15.61 +/- 0.64 0.030% * 0.8692% (0.34 0.02 0.02) = 0.000% HB3 ASP- 105 - HZ2 TRP 49 20.90 +/- 0.46 0.005% * 1.6484% (0.65 0.02 0.02) = 0.000% HG12 ILE 103 - HZ2 TRP 49 22.17 +/- 0.63 0.004% * 1.5455% (0.61 0.02 0.02) = 0.000% HB ILE 103 - HZ2 TRP 49 23.25 +/- 0.65 0.003% * 1.8503% (0.73 0.02 0.02) = 0.000% T HG LEU 123 - HZ2 TRP 49 26.06 +/- 0.77 0.001% * 2.2103% (0.87 0.02 0.02) = 0.000% HB VAL 41 - HZ2 TRP 49 23.44 +/- 0.64 0.003% * 1.1424% (0.45 0.02 0.02) = 0.000% QB LYS+ 66 - HZ2 TRP 49 22.00 +/- 0.53 0.004% * 0.7085% (0.28 0.02 0.02) = 0.000% QB LYS+ 33 - HZ2 TRP 49 26.35 +/- 0.46 0.001% * 1.3406% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HZ2 TRP 49 30.10 +/- 0.90 0.001% * 1.9474% (0.76 0.02 0.02) = 0.000% Distance limit 4.14 A violated in 0 structures by 0.00 A, kept. Peak 119 (0.38, 7.49, 115.54 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 1.89, residual support = 15.6: QB ALA 47 - HZ2 TRP 49 4.01 +/- 0.06 99.886% * 97.8513% (0.69 1.89 15.60) = 99.999% kept QG1 VAL 42 - HZ2 TRP 49 15.31 +/- 0.32 0.033% * 0.8554% (0.57 0.02 0.02) = 0.000% HG2 LYS+ 112 - HZ2 TRP 49 13.85 +/- 1.21 0.066% * 0.3768% (0.25 0.02 0.02) = 0.000% QB ALA 64 - HZ2 TRP 49 17.40 +/- 0.28 0.015% * 0.9165% (0.61 0.02 0.02) = 0.000% Distance limit 4.08 A violated in 0 structures by 0.00 A, kept. Peak 120 (2.30, 7.18, 125.21 ppm): 10 chemical-shift based assignments, quality = 0.339, support = 0.746, residual support = 3.48: HG2 PRO 52 - HH2 TRP 49 3.10 +/- 0.16 92.776% * 73.0242% (0.34 0.75 3.50) = 99.475% kept HG2 MET 92 - HH2 TRP 49 5.00 +/- 0.76 7.200% * 4.9520% (0.87 0.02 0.02) = 0.523% QG GLU- 114 - HH2 TRP 49 13.65 +/- 0.57 0.014% * 4.5712% (0.80 0.02 0.02) = 0.001% HB2 GLU- 79 - HH2 TRP 49 16.66 +/- 1.19 0.005% * 4.1454% (0.73 0.02 0.02) = 0.000% HB2 ASP- 44 - HH2 TRP 49 16.06 +/- 0.42 0.005% * 0.9998% (0.18 0.02 0.02) = 0.000% QG GLU- 15 - HH2 TRP 49 27.32 +/- 0.92 0.000% * 1.4235% (0.25 0.02 0.02) = 0.000% QG GLU- 14 - HH2 TRP 49 27.09 +/- 1.65 0.000% * 0.8808% (0.15 0.02 0.02) = 0.000% QB MET 11 - HH2 TRP 49 35.69 +/- 1.97 0.000% * 3.9214% (0.69 0.02 0.02) = 0.000% HG3 GLU- 36 - HH2 TRP 49 37.01 +/- 0.85 0.000% * 4.9520% (0.87 0.02 0.02) = 0.000% HG3 GLU- 25 - HH2 TRP 49 30.10 +/- 0.99 0.000% * 1.1298% (0.20 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 121 (1.84, 7.18, 125.21 ppm): 13 chemical-shift based assignments, quality = 0.867, support = 2.0, residual support = 3.5: HB3 PRO 52 - HH2 TRP 49 3.71 +/- 0.29 99.326% * 92.8146% (0.87 2.00 3.50) = 99.995% kept HG2 ARG+ 54 - HH2 TRP 49 9.13 +/- 0.69 0.478% * 0.7350% (0.69 0.02 0.02) = 0.004% HB3 GLN 90 - HH2 TRP 49 12.44 +/- 0.79 0.113% * 0.4797% (0.45 0.02 0.02) = 0.001% QB LYS+ 81 - HH2 TRP 49 15.11 +/- 1.24 0.060% * 0.4016% (0.38 0.02 0.02) = 0.000% QB LYS+ 106 - HH2 TRP 49 16.93 +/- 0.44 0.012% * 0.3650% (0.34 0.02 0.02) = 0.000% HB3 ASP- 105 - HH2 TRP 49 22.20 +/- 0.43 0.003% * 0.6922% (0.65 0.02 0.02) = 0.000% HG12 ILE 103 - HH2 TRP 49 23.99 +/- 0.55 0.002% * 0.6490% (0.61 0.02 0.02) = 0.000% HB ILE 103 - HH2 TRP 49 24.95 +/- 0.52 0.001% * 0.7770% (0.73 0.02 0.02) = 0.000% HG LEU 123 - HH2 TRP 49 26.59 +/- 0.87 0.001% * 0.9281% (0.87 0.02 0.02) = 0.000% QB LYS+ 66 - HH2 TRP 49 22.75 +/- 0.52 0.002% * 0.2975% (0.28 0.02 0.02) = 0.000% HB VAL 41 - HH2 TRP 49 25.33 +/- 0.79 0.001% * 0.4797% (0.45 0.02 0.02) = 0.000% QB LYS+ 33 - HH2 TRP 49 28.13 +/- 0.70 0.001% * 0.5629% (0.53 0.02 0.02) = 0.000% HG3 PRO 68 - HH2 TRP 49 31.25 +/- 0.86 0.000% * 0.8177% (0.76 0.02 0.02) = 0.000% Distance limit 4.19 A violated in 1 structures by 0.03 A, kept. Peak 122 (3.36, 7.32, 132.31 ppm): 5 chemical-shift based assignments, quality = 0.249, support = 2.46, residual support = 20.5: O QB PHE 55 - QD PHE 55 2.14 +/- 0.00 99.664% * 94.5144% (0.25 2.46 20.50) = 99.994% kept HD2 ARG+ 54 - QD PHE 55 5.85 +/- 0.44 0.272% * 1.8667% (0.61 0.02 2.62) = 0.005% HB3 CYS 53 - QD PHE 55 8.42 +/- 0.37 0.028% * 1.6192% (0.53 0.02 0.02) = 0.000% HD3 PRO 93 - QD PHE 55 8.13 +/- 0.51 0.036% * 1.0498% (0.34 0.02 0.02) = 0.000% HD3 PRO 68 - QD PHE 55 20.45 +/- 0.51 0.000% * 0.9499% (0.31 0.02 0.02) = 0.000% Distance limit 3.61 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 = 0.84, support = 1.77, residual support = 19.9: HA PHE 55 - QD PHE 55 2.88 +/- 0.19 97.206% * 48.1107% (0.84 1.78 20.50) = 97.102% kept HA ALA 110 - QD PHE 55 5.51 +/- 0.73 2.751% * 50.7366% (1.00 1.57 0.47) = 2.898% kept HA VAL 107 - QD PHE 55 11.68 +/- 0.66 0.024% * 0.2211% (0.34 0.02 0.02) = 0.000% HA GLN 90 - QD PHE 55 15.94 +/- 0.76 0.004% * 0.6256% (0.97 0.02 0.02) = 0.000% HA ALA 91 - QD PHE 55 13.23 +/- 0.75 0.012% * 0.1443% (0.22 0.02 0.02) = 0.000% HA VAL 42 - QD PHE 55 17.14 +/- 0.38 0.002% * 0.1616% (0.25 0.02 0.02) = 0.000% Distance limit 4.01 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 = 0.8, support = 0.474, residual support = 0.471: QB ALA 110 - QD PHE 55 3.68 +/- 0.60 97.591% * 71.7319% (0.80 0.47 0.47) = 99.947% kept HB3 LEU 115 - QD PHE 55 7.46 +/- 0.69 1.974% * 1.1662% (0.31 0.02 0.02) = 0.033% QB ALA 61 - QD PHE 55 10.22 +/- 0.22 0.321% * 3.6463% (0.97 0.02 0.02) = 0.017% T QG LYS+ 66 - QD PHE 55 14.28 +/- 0.68 0.047% * 3.5741% (0.95 0.02 0.02) = 0.002% HB3 LEU 67 - QD PHE 55 19.41 +/- 0.53 0.006% * 3.7783% (1.00 0.02 0.02) = 0.000% HG LEU 73 - QD PHE 55 20.01 +/- 0.46 0.005% * 3.0254% (0.80 0.02 0.02) = 0.000% HG LEU 80 - QD PHE 55 21.08 +/- 0.95 0.004% * 3.1559% (0.84 0.02 0.02) = 0.000% HB3 LYS+ 74 - QD PHE 55 16.84 +/- 0.40 0.015% * 0.6617% (0.18 0.02 0.02) = 0.000% HD3 LYS+ 121 - QD PHE 55 17.42 +/- 1.22 0.013% * 0.7477% (0.20 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 55 22.20 +/- 0.56 0.003% * 2.7436% (0.73 0.02 0.02) = 0.000% T HG LEU 67 - QD PHE 55 18.89 +/- 1.44 0.009% * 0.8412% (0.22 0.02 0.02) = 0.000% HG LEU 40 - QD PHE 55 20.01 +/- 0.68 0.006% * 1.1662% (0.31 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 55 20.74 +/- 1.37 0.005% * 1.1662% (0.31 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 55 26.15 +/- 1.31 0.001% * 2.5953% (0.69 0.02 0.02) = 0.000% Distance limit 3.92 A violated in 5 structures by 0.17 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 = 0.855, support = 0.0195, residual support = 0.0195: QD2 LEU 115 - QD PHE 55 6.58 +/- 0.52 89.991% * 17.2492% (0.87 0.02 0.02) = 90.376% kept QD1 LEU 63 - QD PHE 55 10.37 +/- 0.53 6.142% * 19.8413% (1.00 0.02 0.02) = 7.095% kept QD2 LEU 63 - QD PHE 55 11.81 +/- 0.81 3.075% * 10.4622% (0.53 0.02 0.02) = 1.873% QD1 LEU 73 - QD PHE 55 17.84 +/- 0.23 0.245% * 19.8413% (1.00 0.02 0.02) = 0.283% T QD2 LEU 80 - QD PHE 55 18.48 +/- 0.46 0.201% * 16.6097% (0.84 0.02 0.02) = 0.194% QD1 LEU 104 - QD PHE 55 18.25 +/- 0.53 0.210% * 12.0611% (0.61 0.02 0.02) = 0.147% QG1 VAL 83 - QD PHE 55 19.68 +/- 0.43 0.136% * 3.9353% (0.20 0.02 0.02) = 0.031% Distance limit 4.10 A violated in 20 structures by 2.40 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 2.98 +/- 0.29 99.991% * 72.5341% (0.99 0.02 0.02) = 99.997% kept HB3 TRP 49 - QE PHE 95 14.51 +/- 0.27 0.009% * 27.4659% (0.38 0.02 0.02) = 0.003% Distance limit 4.03 A violated in 0 structures by 0.00 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 = 0.561, support = 0.0199, residual support = 10.8: T QE LYS+ 112 - QE PHE 95 5.35 +/- 0.81 43.224% * 15.7560% (0.69 0.02 0.02) = 62.445% kept HB VAL 107 - QE PHE 95 5.06 +/- 0.33 50.039% * 6.3775% (0.28 0.02 36.50) = 29.261% kept HB3 PHE 45 - QE PHE 95 7.97 +/- 0.25 3.057% * 15.7560% (0.69 0.02 1.89) = 4.417% kept T HB3 ASP- 62 - QE PHE 95 8.03 +/- 0.25 2.952% * 12.9862% (0.57 0.02 0.02) = 3.515% kept HG3 MET 96 - QE PHE 95 10.20 +/- 0.25 0.690% * 4.5393% (0.20 0.02 11.99) = 0.287% HB3 ASP- 86 - QE PHE 95 17.26 +/- 0.36 0.029% * 21.6981% (0.95 0.02 0.02) = 0.058% HG2 GLU- 29 - QE PHE 95 21.20 +/- 0.46 0.008% * 22.8867% (1.00 0.02 0.02) = 0.018% Distance limit 4.53 A violated in 0 structures by 0.01 A, kept. Peak 129 (1.70, 7.33, 131.79 ppm): 10 chemical-shift based assignments, quality = 0.526, support = 0.741, residual support = 1.11: QG1 ILE 56 - QE PHE 95 1.81 +/- 0.12 99.870% * 76.9738% (0.53 0.74 1.11) = 99.997% kept HG3 PRO 93 - QE PHE 95 6.05 +/- 0.23 0.083% * 1.4827% (0.38 0.02 0.02) = 0.002% HB3 MET 92 - QE PHE 95 7.87 +/- 0.37 0.018% * 3.1633% (0.80 0.02 0.02) = 0.001% HD2 LYS+ 111 - QE PHE 95 8.93 +/- 0.88 0.021% * 2.7136% (0.69 0.02 0.02) = 0.001% HB2 LEU 73 - QE PHE 95 10.15 +/- 0.30 0.003% * 3.6468% (0.92 0.02 0.02) = 0.000% QD LYS+ 106 - QE PHE 95 10.62 +/- 0.60 0.003% * 3.9417% (1.00 0.02 0.02) = 0.000% QD LYS+ 99 - QE PHE 95 14.27 +/- 0.39 0.000% * 3.9505% (1.00 0.02 0.02) = 0.000% HB2 LEU 123 - QE PHE 95 13.63 +/- 0.67 0.001% * 1.6241% (0.41 0.02 0.02) = 0.000% HB3 LYS+ 99 - QE PHE 95 15.27 +/- 0.75 0.000% * 1.6241% (0.41 0.02 0.02) = 0.000% QD LYS+ 102 - QE PHE 95 16.97 +/- 0.93 0.000% * 0.8795% (0.22 0.02 0.02) = 0.000% Distance limit 4.38 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 = 0.687, support = 1.06, residual support = 36.5: QG2 VAL 107 - QE PHE 95 3.29 +/- 0.23 96.221% * 94.0422% (0.69 1.06 36.50) = 99.962% kept QG2 THR 94 - QE PHE 95 5.99 +/- 0.17 2.847% * 0.8772% (0.34 0.02 13.84) = 0.028% HB3 LYS+ 112 - QE PHE 95 7.48 +/- 0.42 0.764% * 0.9651% (0.38 0.02 0.02) = 0.008% HG13 ILE 103 - QE PHE 95 12.57 +/- 0.35 0.033% * 2.5658% (1.00 0.02 0.02) = 0.001% HG2 LYS+ 121 - QE PHE 95 12.50 +/- 0.47 0.036% * 1.1529% (0.45 0.02 0.02) = 0.000% T QB ALA 20 - QE PHE 95 10.58 +/- 0.41 0.099% * 0.3968% (0.15 0.02 0.02) = 0.000% Distance limit 4.42 A violated in 0 structures by 0.00 A, kept. Peak 131 (0.58, 7.33, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.898, support = 1.93, residual support = 5.27: QD2 LEU 115 - QE PHE 95 4.27 +/- 0.28 57.550% * 66.6116% (0.87 2.25 6.29) = 76.403% kept QD1 LEU 63 - QE PHE 95 4.59 +/- 0.32 37.861% * 31.2247% (1.00 0.92 1.96) = 23.562% kept QD2 LEU 63 - QE PHE 95 6.69 +/- 0.51 4.096% * 0.3598% (0.53 0.02 1.96) = 0.029% QD1 LEU 73 - QE PHE 95 10.50 +/- 0.29 0.254% * 0.6824% (1.00 0.02 0.02) = 0.003% T QD2 LEU 80 - QE PHE 95 12.71 +/- 0.40 0.081% * 0.5713% (0.84 0.02 0.02) = 0.001% QD1 LEU 104 - QE PHE 95 12.15 +/- 0.37 0.107% * 0.4148% (0.61 0.02 0.02) = 0.001% QG1 VAL 83 - QE PHE 95 13.73 +/- 0.34 0.051% * 0.1353% (0.20 0.02 0.02) = 0.000% Distance limit 4.01 A violated in 0 structures by 0.02 A, kept. Peak 132 (0.41, 7.33, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.341, support = 1.5, residual support = 6.29: T QD1 LEU 115 - QE PHE 95 2.55 +/- 0.64 99.351% * 97.1001% (0.34 1.50 6.29) = 99.988% kept QB ALA 64 - QE PHE 95 7.13 +/- 0.29 0.504% * 2.1488% (0.57 0.02 0.02) = 0.011% QG1 VAL 75 - QE PHE 95 8.56 +/- 0.83 0.145% * 0.7511% (0.20 0.02 0.02) = 0.001% Distance limit 4.07 A violated in 0 structures by 0.00 A, kept. Peak 133 (7.62, 7.29, 132.36 ppm): 4 chemical-shift based assignments, quality = 0.835, support = 1.12, residual support = 70.2: O QE PHE 60 - QD PHE 60 2.23 +/- 0.00 99.097% * 96.3353% (0.84 1.12 70.20) = 99.997% kept HN LEU 63 - QD PHE 60 5.02 +/- 0.41 0.900% * 0.3182% (0.15 0.02 11.67) = 0.003% HZ2 TRP 87 - QD PHE 60 12.94 +/- 0.59 0.003% * 1.8492% (0.90 0.02 0.02) = 0.000% HD21 ASN 28 - QD PHE 60 15.27 +/- 0.45 0.001% * 1.4973% (0.73 0.02 0.02) = 0.000% Distance limit 3.51 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 = 3.79, residual support = 70.2: O T HB3 PHE 60 - QD PHE 60 2.48 +/- 0.15 99.804% * 98.5553% (0.73 3.79 70.20) = 100.000% kept QE LYS+ 65 - QD PHE 60 7.85 +/- 0.76 0.120% * 0.1253% (0.18 0.02 0.02) = 0.000% HB2 PHE 97 - QD PHE 60 8.80 +/- 0.51 0.053% * 0.1104% (0.15 0.02 0.02) = 0.000% QE LYS+ 106 - QD PHE 60 11.71 +/- 1.16 0.012% * 0.3765% (0.53 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 60 11.86 +/- 0.40 0.009% * 0.0968% (0.14 0.02 0.02) = 0.000% HB2 ASN 35 - QD PHE 60 16.69 +/- 0.43 0.001% * 0.4916% (0.69 0.02 0.02) = 0.000% HB2 ASP- 86 - QD PHE 60 15.77 +/- 0.41 0.002% * 0.2441% (0.34 0.02 0.02) = 0.000% Distance limit 4.01 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 = 0.861, support = 0.0194, residual support = 0.562: QD2 LEU 73 - QD PHE 60 6.35 +/- 0.49 64.821% * 24.7461% (0.84 0.02 0.86) = 64.733% kept QD1 ILE 56 - QD PHE 60 7.39 +/- 0.39 27.268% * 29.3642% (0.99 0.02 0.02) = 32.313% kept T QG1 VAL 41 - QD PHE 60 9.54 +/- 0.27 5.791% * 5.1885% (0.18 0.02 0.02) = 1.213% HG3 LYS+ 121 - QD PHE 60 12.57 +/- 0.94 1.209% * 20.3506% (0.69 0.02 0.02) = 0.993% HG LEU 31 - QD PHE 60 13.14 +/- 0.62 0.912% * 20.3506% (0.69 0.02 0.02) = 0.749% Distance limit 3.70 A violated in 20 structures by 2.27 A, eliminated. Peak unassigned. Peak 139 (0.40, 7.29, 132.36 ppm): 1 chemical-shift based assignment, quality = 0.946, support = 1.26, residual support = 1.42: QB ALA 64 - QD PHE 60 3.65 +/- 0.19 100.000% *100.0000% (0.95 1.26 1.42) = 100.000% kept Distance limit 3.61 A violated in 1 structures by 0.10 A, kept. Peak 140 (8.40, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.965, support = 4.09, residual support = 62.6: HN PHE 97 - QD PHE 97 2.96 +/- 0.23 99.834% * 99.3264% (0.97 4.09 62.57) = 99.999% kept HN LEU 115 - QD PHE 97 8.96 +/- 0.27 0.146% * 0.4858% (0.97 0.02 0.02) = 0.001% HN ASP- 113 - QD PHE 97 12.49 +/- 0.26 0.019% * 0.0996% (0.20 0.02 0.02) = 0.000% HN ALA 12 - QD PHE 97 23.15 +/- 1.33 0.001% * 0.0882% (0.18 0.02 0.02) = 0.000% Distance limit 4.28 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 = 0.65, support = 0.0196, residual support = 0.0196: HA THR 118 - QD PHE 97 5.99 +/- 0.25 66.589% * 16.5844% (0.61 0.02 0.02) = 62.556% kept HA ILE 119 - QD PHE 97 6.87 +/- 0.40 29.886% * 20.8964% (0.76 0.02 0.02) = 35.376% kept HA2 GLY 109 - QD PHE 97 11.68 +/- 0.26 1.263% * 8.4394% (0.31 0.02 0.02) = 0.604% HA ALA 84 - QD PHE 97 12.72 +/- 0.29 0.749% * 13.3093% (0.49 0.02 0.02) = 0.565% HA VAL 75 - QD PHE 97 13.24 +/- 0.23 0.590% * 14.3858% (0.53 0.02 0.02) = 0.480% HD3 PRO 58 - QD PHE 97 12.32 +/- 0.26 0.890% * 7.6024% (0.28 0.02 0.02) = 0.383% HB2 TRP 49 - QD PHE 97 21.38 +/- 0.22 0.033% * 18.7822% (0.69 0.02 0.02) = 0.035% Distance limit 3.94 A violated in 20 structures by 1.68 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 = 62.6: O T HB2 PHE 97 - QD PHE 97 2.41 +/- 0.07 99.377% * 97.4912% (0.90 2.44 62.57) = 99.997% kept QE LYS+ 106 - QD PHE 97 6.95 +/- 0.51 0.196% * 0.8440% (0.95 0.02 12.89) = 0.002% QE LYS+ 99 - QD PHE 97 6.35 +/- 0.59 0.364% * 0.1766% (0.20 0.02 0.02) = 0.001% HB3 PHE 60 - QD PHE 97 8.45 +/- 0.71 0.061% * 0.7144% (0.80 0.02 0.02) = 0.000% HB3 TRP 27 - QD PHE 97 13.56 +/- 0.39 0.003% * 0.7739% (0.87 0.02 0.02) = 0.000% Distance limit 4.25 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 = 62.6: O T HB3 PHE 97 - QD PHE 97 2.40 +/- 0.06 99.979% * 97.9268% (1.00 2.74 62.57) = 100.000% kept HB2 GLU- 100 - QD PHE 97 11.44 +/- 0.62 0.009% * 0.6419% (0.90 0.02 0.02) = 0.000% HB2 GLN 116 - QD PHE 97 11.59 +/- 0.22 0.008% * 0.6907% (0.97 0.02 0.02) = 0.000% HB2 PRO 58 - QD PHE 97 14.13 +/- 0.26 0.002% * 0.5197% (0.73 0.02 0.02) = 0.000% QG GLU- 79 - QD PHE 97 17.07 +/- 0.98 0.001% * 0.2209% (0.31 0.02 0.02) = 0.000% Distance limit 3.81 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 = 0.835, support = 0.987, residual support = 2.48: QG1 VAL 107 - QD PHE 97 3.78 +/- 0.13 97.973% * 93.5561% (0.84 0.99 2.49) = 99.978% kept HG13 ILE 119 - QD PHE 97 7.44 +/- 0.41 1.847% * 0.9329% (0.41 0.02 0.02) = 0.019% HD3 LYS+ 112 - QD PHE 97 13.29 +/- 1.22 0.061% * 2.2243% (0.98 0.02 0.02) = 0.001% HB3 LEU 31 - QD PHE 97 12.27 +/- 0.43 0.090% * 1.0174% (0.45 0.02 0.02) = 0.001% QG1 VAL 24 - QD PHE 97 14.97 +/- 1.08 0.029% * 2.2693% (1.00 0.02 0.02) = 0.001% Distance limit 3.70 A violated in 0 structures by 0.11 A, kept. Peak 145 (1.02, 7.13, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.687, support = 3.3, residual support = 17.5: HB2 LEU 104 - QD PHE 97 3.89 +/- 0.20 96.228% * 98.1982% (0.69 3.30 17.53) = 99.975% kept QD1 ILE 119 - QD PHE 97 7.76 +/- 0.36 1.726% * 0.8200% (0.95 0.02 0.02) = 0.015% QG2 VAL 108 - QD PHE 97 7.81 +/- 0.54 1.872% * 0.4561% (0.53 0.02 0.02) = 0.009% HB VAL 75 - QD PHE 97 11.30 +/- 0.57 0.174% * 0.5258% (0.61 0.02 0.02) = 0.001% Distance limit 3.84 A violated in 3 structures by 0.10 A, kept. Peak 146 (0.20, 7.13, 131.79 ppm): 2 chemical-shift based assignments, quality = 0.235, support = 0.02, residual support = 0.02: QG2 THR 118 - QD PHE 97 2.98 +/- 0.24 83.192% * 36.7154% (0.20 0.02 0.02) = 74.170% kept QG2 VAL 70 - QD PHE 97 4.05 +/- 0.35 16.808% * 63.2846% (0.34 0.02 0.02) = 25.830% kept Distance limit 3.97 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 = 0.994, support = 0.0199, residual support = 0.0199: QB ALA 64 - QD PHE 97 7.90 +/- 0.43 96.565% * 85.0969% (1.00 0.02 0.02) = 99.381% kept QB ALA 47 - QD PHE 97 13.89 +/- 0.21 3.435% * 14.9031% (0.18 0.02 0.02) = 0.619% Distance limit 4.29 A violated in 20 structures by 3.61 A, eliminated. Peak unassigned. Peak 148 (8.40, 7.19, 131.79 ppm): 4 chemical-shift based assignments, quality = 0.929, support = 0.0192, residual support = 20.2: HN LEU 115 - QD PHE 59 5.04 +/- 0.27 91.604% * 41.9018% (0.97 0.02 20.98) = 96.245% kept HN PHE 97 - QD PHE 59 9.33 +/- 0.26 2.330% * 41.9018% (0.97 0.02 0.02) = 2.448% HN ASP- 113 - QD PHE 59 7.95 +/- 0.21 6.059% * 8.5925% (0.20 0.02 0.02) = 1.305% HN ALA 12 - QD PHE 59 24.45 +/- 1.29 0.008% * 7.6039% (0.18 0.02 0.02) = 0.001% Distance limit 4.49 A violated in 18 structures by 0.55 A, eliminated. Peak unassigned. Peak 149 (4.37, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.606, support = 2.42, residual support = 56.2: HA PHE 59 - QD PHE 59 2.66 +/- 0.53 97.801% * 95.2112% (0.61 2.42 56.17) = 99.981% kept HA ILE 56 - QD PHE 59 5.41 +/- 0.25 1.996% * 0.7865% (0.61 0.02 14.57) = 0.017% HA ASP- 113 - QD PHE 59 8.66 +/- 0.25 0.155% * 1.2939% (1.00 0.02 0.02) = 0.002% HA LEU 123 - QD PHE 59 10.47 +/- 0.64 0.036% * 0.6312% (0.49 0.02 0.02) = 0.000% HA LYS+ 99 - QD PHE 59 14.75 +/- 0.34 0.006% * 1.0383% (0.80 0.02 0.02) = 0.000% HA ASN 35 - QD PHE 59 19.18 +/- 0.47 0.001% * 0.8389% (0.65 0.02 0.02) = 0.000% HA TRP 87 - QD PHE 59 15.35 +/- 0.42 0.005% * 0.2001% (0.15 0.02 0.02) = 0.000% Distance limit 4.00 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 = 0.996, support = 1.47, residual support = 19.1: T HA ILE 119 - QD PHE 59 4.33 +/- 0.23 91.804% * 64.7368% (1.00 1.50 19.62) = 96.280% kept T HA THR 118 - QD PHE 59 6.77 +/- 0.29 6.959% * 32.8995% (0.95 0.80 5.90) = 3.709% kept HA2 GLY 109 - QD PHE 59 9.24 +/- 0.59 1.010% * 0.5942% (0.69 0.02 0.02) = 0.010% HA ALA 84 - QD PHE 59 14.78 +/- 0.36 0.062% * 0.7504% (0.87 0.02 0.02) = 0.001% HB2 TRP 49 - QD PHE 59 16.86 +/- 0.34 0.028% * 0.8479% (0.98 0.02 0.02) = 0.000% HA VAL 75 - QD PHE 59 13.16 +/- 0.68 0.137% * 0.1712% (0.20 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 3 structures by 0.08 A, kept. Peak 151 (3.32, 7.19, 131.79 ppm): 6 chemical-shift based assignments, quality = 0.965, support = 2.44, residual support = 56.2: O HB2 PHE 59 - QD PHE 59 2.54 +/- 0.18 99.790% * 97.5745% (0.97 2.44 56.17) = 99.999% kept QB PHE 55 - QD PHE 59 7.82 +/- 0.30 0.138% * 0.6344% (0.76 0.02 0.02) = 0.001% HD3 PRO 93 - QD PHE 59 9.93 +/- 0.25 0.031% * 0.5370% (0.65 0.02 0.02) = 0.000% HD3 PRO 68 - QD PHE 59 11.39 +/- 0.86 0.017% * 0.5703% (0.69 0.02 0.02) = 0.000% HB3 CYS 53 - QD PHE 59 10.67 +/- 0.37 0.019% * 0.3722% (0.45 0.02 0.02) = 0.000% HD2 ARG+ 54 - QD PHE 59 14.02 +/- 0.65 0.004% * 0.3116% (0.38 0.02 0.02) = 0.000% Distance limit 3.85 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 = 56.2: O HB3 PHE 59 - QD PHE 59 2.51 +/- 0.08 99.999% * 99.7768% (0.97 2.86 56.17) = 100.000% kept HB3 TRP 49 - QD PHE 59 17.35 +/- 0.32 0.001% * 0.2232% (0.31 0.02 0.02) = 0.000% Distance limit 3.67 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 = 0.827, support = 0.02, residual support = 18.5: HB2 PRO 58 - QD PHE 59 7.31 +/- 0.07 39.099% * 31.0944% (0.99 0.02 37.85) = 48.850% kept HB2 GLN 116 - QD PHE 59 6.96 +/- 0.40 52.902% * 20.2947% (0.65 0.02 0.02) = 43.139% kept HB3 PHE 97 - QD PHE 59 9.59 +/- 0.34 7.844% * 25.1208% (0.80 0.02 0.02) = 7.918% kept HB2 GLU- 100 - QD PHE 59 19.03 +/- 0.57 0.129% * 16.5055% (0.53 0.02 0.02) = 0.085% HG3 GLU- 25 - QD PHE 59 24.65 +/- 0.56 0.026% * 6.9845% (0.22 0.02 0.02) = 0.007% Distance limit 4.11 A violated in 20 structures by 2.12 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 = 14.6: T QG1 ILE 56 - QD PHE 59 3.36 +/- 0.41 99.714% * 96.8651% (0.97 1.74 14.57) = 99.999% kept QD LYS+ 106 - QD PHE 59 10.97 +/- 0.61 0.107% * 0.3942% (0.34 0.02 0.02) = 0.000% HB ILE 89 - QD PHE 59 13.05 +/- 0.27 0.038% * 0.9253% (0.80 0.02 0.02) = 0.000% HB3 LYS+ 99 - QD PHE 59 14.24 +/- 0.88 0.024% * 1.1530% (1.00 0.02 0.02) = 0.000% HB2 LEU 73 - QD PHE 59 11.96 +/- 0.71 0.079% * 0.2287% (0.20 0.02 0.02) = 0.000% QD LYS+ 99 - QD PHE 59 12.95 +/- 0.51 0.037% * 0.4337% (0.38 0.02 0.02) = 0.000% Distance limit 4.16 A violated in 0 structures by 0.00 A, kept. Peak 155 (1.44, 7.19, 131.79 ppm): 13 chemical-shift based assignments, quality = 0.589, support = 1.55, residual support = 21.0: HB3 LEU 115 - QD PHE 59 2.36 +/- 0.90 72.640% * 66.3394% (0.65 1.47 20.98) = 88.228% kept HG LEU 115 - QD PHE 59 3.30 +/- 1.02 27.064% * 23.7480% (0.15 2.20 20.98) = 11.767% kept QB ALA 61 - QD PHE 59 6.00 +/- 0.25 0.109% * 0.9607% (0.69 0.02 0.58) = 0.002% QB ALA 110 - QD PHE 59 6.27 +/- 0.61 0.096% * 0.6270% (0.45 0.02 0.02) = 0.001% QG LYS+ 66 - QD PHE 59 7.21 +/- 0.78 0.043% * 1.3497% (0.97 0.02 0.02) = 0.001% HG LEU 67 - QD PHE 59 9.55 +/- 1.40 0.009% * 0.7358% (0.53 0.02 0.02) = 0.000% QB ALA 120 - QD PHE 59 7.41 +/- 0.22 0.029% * 0.2158% (0.15 0.02 0.02) = 0.000% HB3 LEU 67 - QD PHE 59 9.95 +/- 0.38 0.005% * 1.1682% (0.84 0.02 0.02) = 0.000% HG LEU 40 - QD PHE 59 10.82 +/- 0.58 0.003% * 0.9047% (0.65 0.02 0.02) = 0.000% HG LEU 73 - QD PHE 59 12.21 +/- 0.72 0.002% * 1.3954% (1.00 0.02 0.02) = 0.000% HG12 ILE 19 - QD PHE 59 14.73 +/- 0.73 0.000% * 0.5249% (0.38 0.02 0.02) = 0.000% HG2 LYS+ 102 - QD PHE 59 18.39 +/- 1.18 0.000% * 1.3497% (0.97 0.02 0.02) = 0.000% HG LEU 80 - QD PHE 59 16.68 +/- 1.23 0.000% * 0.6807% (0.49 0.02 0.02) = 0.000% Distance limit 4.51 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 = 0.411, support = 2.86, residual support = 19.6: T HG13 ILE 119 - QD PHE 59 2.47 +/- 0.32 94.649% * 94.7457% (0.41 2.86 19.62) = 99.918% kept T QG1 VAL 107 - QD PHE 59 4.33 +/- 0.31 4.774% * 1.3447% (0.84 0.02 0.55) = 0.072% HD3 LYS+ 112 - QD PHE 59 6.67 +/- 1.30 0.574% * 1.5780% (0.98 0.02 0.02) = 0.010% QG1 VAL 24 - QD PHE 59 17.12 +/- 1.04 0.001% * 1.6099% (1.00 0.02 0.02) = 0.000% HB3 LEU 31 - QD PHE 59 18.04 +/- 0.61 0.001% * 0.7218% (0.45 0.02 0.02) = 0.000% Distance limit 3.54 A violated in 0 structures by 0.00 A, kept. Peak 157 (0.82, 7.19, 131.79 ppm): 3 chemical-shift based assignments, quality = 0.88, support = 0.02, residual support = 0.02: QD2 LEU 123 - QD PHE 59 8.45 +/- 0.55 65.098% * 60.0043% (0.98 0.02 0.02) = 83.907% kept HG3 LYS+ 121 - QD PHE 59 9.89 +/- 0.46 26.055% * 22.9752% (0.38 0.02 0.02) = 12.859% kept HB3 LEU 104 - QD PHE 59 11.87 +/- 0.47 8.848% * 17.0205% (0.28 0.02 0.02) = 3.235% kept Distance limit 4.29 A violated in 20 structures by 3.56 A, eliminated. Peak unassigned. Peak 158 (0.59, 7.19, 131.79 ppm): 7 chemical-shift based assignments, quality = 0.971, support = 3.04, residual support = 17.7: QD2 LEU 115 - QD PHE 59 2.34 +/- 0.66 61.974% * 73.4658% (0.98 3.39 20.98) = 83.772% kept QD1 LEU 63 - QD PHE 59 2.58 +/- 0.41 35.203% * 25.0430% (0.92 1.23 0.99) = 16.220% kept QD2 LEU 63 - QD PHE 59 3.88 +/- 0.54 2.815% * 0.1509% (0.34 0.02 0.99) = 0.008% QD1 LEU 104 - QD PHE 59 10.91 +/- 0.48 0.005% * 0.3542% (0.80 0.02 0.02) = 0.000% QD1 LEU 73 - QD PHE 59 11.65 +/- 0.53 0.003% * 0.4083% (0.92 0.02 0.02) = 0.000% QD2 LEU 80 - QD PHE 59 14.88 +/- 0.52 0.001% * 0.4269% (0.97 0.02 0.02) = 0.000% QG1 VAL 83 - QD PHE 59 15.59 +/- 0.45 0.001% * 0.1509% (0.34 0.02 0.02) = 0.000% Distance limit 3.83 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 = 3.39, residual support = 21.0: T QD1 LEU 115 - QD PHE 59 2.59 +/- 0.52 99.224% * 99.4369% (0.84 3.39 20.98) = 99.999% kept QB ALA 64 - QD PHE 59 6.69 +/- 0.38 0.732% * 0.1084% (0.15 0.02 0.02) = 0.001% QG1 VAL 75 - QD PHE 59 10.89 +/- 0.99 0.045% * 0.4546% (0.65 0.02 0.02) = 0.000% Distance limit 3.87 A violated in 0 structures by 0.00 A, kept. Peak 160 (4.14, 7.26, 128.86 ppm): 8 chemical-shift based assignments, quality = 0.726, support = 1.5, residual support = 21.0: T HA LEU 115 - QE PHE 59 2.31 +/- 0.40 99.746% * 92.0461% (0.73 1.50 20.98) = 99.996% kept HA GLU- 114 - QE PHE 59 6.63 +/- 0.38 0.223% * 1.6864% (1.00 0.02 0.02) = 0.004% HA CYS 53 - QE PHE 59 10.37 +/- 0.39 0.022% * 0.2960% (0.18 0.02 0.02) = 0.000% HA ALA 34 - QE PHE 59 15.80 +/- 0.61 0.002% * 1.4661% (0.87 0.02 0.02) = 0.000% HA1 GLY 101 - QE PHE 59 16.22 +/- 0.81 0.001% * 1.6567% (0.98 0.02 0.02) = 0.000% T HA ARG+ 54 - QE PHE 59 13.33 +/- 0.31 0.004% * 0.3345% (0.20 0.02 0.02) = 0.000% HA ASN 28 - QE PHE 59 17.69 +/- 0.91 0.001% * 1.1610% (0.69 0.02 0.02) = 0.000% HA THR 26 - QE PHE 59 19.89 +/- 1.05 0.000% * 1.3533% (0.80 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 A, kept. Peak 161 (3.88, 7.26, 128.86 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 1.9, residual support = 5.9: T HB THR 118 - QE PHE 59 2.53 +/- 0.42 99.982% * 97.5659% (0.95 1.90 5.90) = 100.000% kept HA ILE 89 - QE PHE 59 12.29 +/- 0.50 0.011% * 0.6568% (0.61 0.02 0.02) = 0.000% HB THR 39 - QE PHE 59 14.42 +/- 0.51 0.004% * 0.4855% (0.45 0.02 0.02) = 0.000% HB3 SER 37 - QE PHE 59 17.18 +/- 0.49 0.001% * 0.6568% (0.61 0.02 0.02) = 0.000% QB SER 13 - QE PHE 59 19.40 +/- 1.03 0.001% * 0.4452% (0.41 0.02 0.02) = 0.000% HB3 SER 82 - QE PHE 59 20.56 +/- 0.84 0.000% * 0.1897% (0.18 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 0 structures by 0.00 A, kept. Peak 162 (2.42, 7.26, 128.86 ppm): 7 chemical-shift based assignments, quality = 0.798, support = 0.426, residual support = 0.544: HB VAL 107 - QE PHE 59 3.68 +/- 0.72 93.248% * 83.2674% (0.80 0.43 0.55) = 99.701% kept QE LYS+ 112 - QE PHE 59 6.84 +/- 0.73 4.189% * 4.8602% (1.00 0.02 0.02) = 0.261% HB3 ASP- 62 - QE PHE 59 7.19 +/- 0.73 2.254% * 0.6592% (0.14 0.02 4.50) = 0.019% HB3 PHE 45 - QE PHE 59 10.91 +/- 0.82 0.284% * 4.8602% (1.00 0.02 0.02) = 0.018% HB3 ASP- 86 - QE PHE 59 18.14 +/- 0.72 0.011% * 2.1838% (0.45 0.02 0.02) = 0.000% QG GLN 32 - QE PHE 59 18.75 +/- 0.80 0.010% * 1.2146% (0.25 0.02 0.02) = 0.000% HG2 GLU- 29 - QE PHE 59 22.02 +/- 0.99 0.004% * 2.9544% (0.61 0.02 0.02) = 0.000% Distance limit 4.68 A violated in 0 structures by 0.00 A, kept. Not enough support, support cutoff is 0.50 Peak unassigned. Peak 163 (2.27, 7.26, 128.86 ppm): 9 chemical-shift based assignments, quality = 0.726, support = 3.88, residual support = 19.6: HG12 ILE 119 - QE PHE 59 3.06 +/- 0.62 97.203% * 95.9002% (0.73 3.88 19.62) = 99.980% kept HB2 ASP- 44 - QE PHE 59 7.16 +/- 1.43 2.264% * 0.6739% (0.99 0.02 0.02) = 0.016% HB3 PHE 72 - QE PHE 59 8.83 +/- 1.36 0.459% * 0.6784% (1.00 0.02 0.02) = 0.003% QG GLN 90 - QE PHE 59 13.58 +/- 0.62 0.024% * 0.6665% (0.98 0.02 0.02) = 0.000% QG GLU- 15 - QE PHE 59 14.79 +/- 0.76 0.013% * 0.6432% (0.95 0.02 0.02) = 0.000% HG3 MET 92 - QE PHE 59 13.11 +/- 0.49 0.027% * 0.1695% (0.25 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 59 17.09 +/- 1.26 0.007% * 0.6784% (1.00 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 59 19.82 +/- 1.09 0.002% * 0.2319% (0.34 0.02 0.02) = 0.000% QB MET 11 - QE PHE 59 23.67 +/- 1.42 0.001% * 0.3577% (0.53 0.02 0.02) = 0.000% Distance limit 3.90 A violated in 0 structures by 0.01 A, kept. Peak 164 (1.11, 7.26, 128.86 ppm): 6 chemical-shift based assignments, quality = 0.709, support = 3.4, residual support = 18.0: HG13 ILE 119 - QE PHE 59 2.37 +/- 0.42 61.210% * 85.4664% (0.73 3.65 19.62) = 91.398% kept QG1 VAL 107 - QE PHE 59 2.62 +/- 0.55 38.726% * 12.7121% (0.53 0.75 0.55) = 8.601% kept HD3 LYS+ 112 - QE PHE 59 8.13 +/- 1.23 0.057% * 0.6095% (0.95 0.02 0.02) = 0.001% QB ALA 20 - QE PHE 59 13.09 +/- 1.06 0.005% * 0.1607% (0.25 0.02 0.02) = 0.000% QG1 VAL 24 - QE PHE 59 16.69 +/- 1.20 0.001% * 0.5589% (0.87 0.02 0.02) = 0.000% HB3 LEU 31 - QE PHE 59 16.76 +/- 0.82 0.001% * 0.4924% (0.76 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 165 (0.60, 7.26, 128.86 ppm): 7 chemical-shift based assignments, quality = 0.688, support = 1.69, residual support = 10.5: T QD1 LEU 63 - QE PHE 59 2.14 +/- 0.26 88.971% * 11.7457% (0.53 0.64 0.99) = 52.551% kept T QD2 LEU 115 - QE PHE 59 3.22 +/- 0.37 10.981% * 85.9240% (0.87 2.86 20.98) = 47.449% kept T QD1 LEU 104 - QE PHE 59 9.27 +/- 0.46 0.016% * 0.6920% (1.00 0.02 0.02) = 0.001% QG2 ILE 89 - QE PHE 59 8.91 +/- 0.51 0.022% * 0.1215% (0.18 0.02 0.02) = 0.000% T QD1 LEU 73 - QE PHE 59 11.10 +/- 0.91 0.007% * 0.3649% (0.53 0.02 0.02) = 0.000% QD2 LEU 80 - QE PHE 59 14.64 +/- 0.83 0.001% * 0.6220% (0.90 0.02 0.02) = 0.000% QG1 VAL 83 - QE PHE 59 14.97 +/- 0.71 0.001% * 0.5300% (0.76 0.02 0.02) = 0.000% Distance limit 3.70 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 = 2.96, residual support = 21.0: QD1 LEU 115 - QE PHE 59 4.20 +/- 0.37 93.484% * 98.9161% (0.45 2.96 20.98) = 99.955% kept QB ALA 64 - QE PHE 59 7.13 +/- 0.68 5.925% * 0.6690% (0.45 0.02 0.02) = 0.043% QG1 VAL 75 - QE PHE 59 10.77 +/- 1.25 0.591% * 0.4149% (0.28 0.02 0.02) = 0.003% Distance limit 4.25 A violated in 2 structures by 0.12 A, kept. Peak 167 (0.24, 7.26, 128.86 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 2.1, residual support = 5.9: QG2 THR 118 - QE PHE 59 2.52 +/- 0.31 100.000% *100.0000% (0.80 2.10 5.90) = 100.000% kept Distance limit 4.14 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 = 0.991, support = 1.12, residual support = 70.2: O QD PHE 60 - QE PHE 60 2.23 +/- 0.00 98.236% * 96.8443% (0.99 1.12 70.20) = 99.991% kept QE PHE 59 - QE PHE 60 5.96 +/- 1.69 1.730% * 0.4857% (0.28 0.02 16.43) = 0.009% HN LYS+ 66 - QE PHE 60 8.48 +/- 0.32 0.033% * 1.3350% (0.76 0.02 0.02) = 0.000% HN LYS+ 81 - QE PHE 60 14.67 +/- 0.38 0.001% * 1.3350% (0.76 0.02 0.02) = 0.000% Distance limit 3.05 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 = 0.841, support = 1.94, residual support = 6.25: HB3 PHE 72 - QE PHE 60 3.04 +/- 0.73 45.377% * 75.0770% (0.87 2.34 7.54) = 74.678% kept HB2 ASP- 44 - QE PHE 60 2.79 +/- 0.33 54.513% * 21.1896% (0.76 0.75 2.42) = 25.321% kept HG12 ILE 119 - QE PHE 60 10.04 +/- 0.61 0.027% * 0.7247% (0.98 0.02 0.02) = 0.000% QG GLU- 15 - QE PHE 60 10.14 +/- 0.95 0.026% * 0.4783% (0.65 0.02 0.02) = 0.000% QG GLU- 14 - QE PHE 60 11.26 +/- 1.28 0.018% * 0.5921% (0.80 0.02 0.02) = 0.000% QG GLN 90 - QE PHE 60 12.63 +/- 0.84 0.006% * 0.6825% (0.92 0.02 0.02) = 0.000% HB2 ASP- 105 - QE PHE 60 10.50 +/- 1.12 0.026% * 0.1646% (0.22 0.02 0.02) = 0.000% HB2 GLU- 29 - QE PHE 60 13.41 +/- 0.50 0.004% * 0.5079% (0.69 0.02 0.02) = 0.000% HG3 MET 92 - QE PHE 60 14.43 +/- 0.67 0.003% * 0.4186% (0.57 0.02 0.02) = 0.000% QB MET 11 - QE PHE 60 18.76 +/- 1.02 0.001% * 0.1646% (0.22 0.02 0.02) = 0.000% Distance limit 4.46 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 = 0.997, support = 1.97, residual support = 7.34: HB VAL 42 - QE PHE 60 3.47 +/- 0.83 77.833% * 60.4028% (1.00 2.00 7.56) = 96.775% kept HB3 LEU 73 - QE PHE 60 5.85 +/- 0.29 4.351% * 35.2721% (0.98 1.19 0.86) = 3.159% kept HB3 LYS+ 74 - QE PHE 60 4.98 +/- 0.67 15.069% * 0.1510% (0.25 0.02 0.02) = 0.047% HG3 LYS+ 65 - QE PHE 60 8.85 +/- 1.15 0.837% * 0.6040% (1.00 0.02 0.02) = 0.010% HB3 PRO 93 - QE PHE 60 8.59 +/- 0.66 0.646% * 0.1683% (0.28 0.02 0.02) = 0.002% QB LEU 98 - QE PHE 60 8.98 +/- 0.68 0.359% * 0.2947% (0.49 0.02 0.02) = 0.002% HG3 LYS+ 106 - QE PHE 60 11.14 +/- 1.45 0.135% * 0.5056% (0.84 0.02 0.02) = 0.001% HG LEU 98 - QE PHE 60 9.00 +/- 1.00 0.470% * 0.1060% (0.18 0.02 0.02) = 0.001% T QB ALA 84 - QE PHE 60 10.13 +/- 0.30 0.175% * 0.1510% (0.25 0.02 0.02) = 0.001% HG3 LYS+ 33 - QE PHE 60 12.89 +/- 0.63 0.037% * 0.6040% (1.00 0.02 0.02) = 0.000% HB2 LYS+ 112 - QE PHE 60 14.97 +/- 0.58 0.018% * 0.5588% (0.92 0.02 0.02) = 0.000% QB ALA 12 - QE PHE 60 14.96 +/- 1.01 0.020% * 0.4626% (0.76 0.02 0.02) = 0.000% HD3 LYS+ 121 - QE PHE 60 13.11 +/- 0.92 0.041% * 0.1348% (0.22 0.02 0.02) = 0.000% HG3 LYS+ 102 - QE PHE 60 16.62 +/- 1.05 0.009% * 0.5842% (0.97 0.02 0.02) = 0.000% Distance limit 4.48 A violated in 1 structures by 0.04 A, kept. Peak 171 (0.81, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.545, support = 0.02, residual support = 0.02: T QD1 ILE 56 - QE PHE 60 9.07 +/- 0.44 78.537% * 10.7137% (0.20 0.02 0.02) = 46.455% kept QD2 LEU 123 - QE PHE 60 12.55 +/- 0.60 11.825% * 49.9748% (0.92 0.02 0.02) = 32.627% kept HG3 LYS+ 121 - QE PHE 60 13.10 +/- 1.31 9.638% * 39.3116% (0.73 0.02 0.02) = 20.917% kept Distance limit 4.68 A violated in 20 structures by 4.03 A, eliminated. Peak unassigned. Peak 172 (0.39, 7.63, 131.92 ppm): 3 chemical-shift based assignments, quality = 0.401, support = 1.91, residual support = 6.81: QG1 VAL 42 - QE PHE 60 2.14 +/- 0.63 91.758% * 39.0742% (0.34 2.00 7.56) = 87.834% kept QB ALA 64 - QE PHE 60 3.74 +/- 0.35 8.220% * 60.4122% (0.84 1.26 1.42) = 12.166% kept QB ALA 47 - QE PHE 60 10.50 +/- 0.43 0.021% * 0.5136% (0.45 0.02 0.02) = 0.000% Distance limit 4.30 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 = 0.853, support = 1.8, residual support = 3.15: HB2 ASP- 44 - QD PHE 60 2.90 +/- 0.34 87.482% * 44.7027% (0.87 1.71 2.42) = 85.815% kept HB3 PHE 72 - QD PHE 60 4.44 +/- 0.76 12.228% * 52.8582% (0.76 2.30 7.54) = 14.183% kept HG12 ILE 119 - QD PHE 60 8.20 +/- 0.54 0.209% * 0.2051% (0.34 0.02 0.02) = 0.001% QG GLU- 15 - QD PHE 60 11.27 +/- 0.76 0.029% * 0.5688% (0.95 0.02 0.02) = 0.000% QG GLU- 14 - QD PHE 60 12.38 +/- 1.19 0.023% * 0.5023% (0.84 0.02 0.02) = 0.000% QG GLN 90 - QD PHE 60 12.93 +/- 0.62 0.013% * 0.4131% (0.69 0.02 0.02) = 0.000% HG2 MET 92 - QD PHE 60 12.71 +/- 0.74 0.014% * 0.1053% (0.18 0.02 0.02) = 0.000% QB MET 11 - QD PHE 60 19.76 +/- 1.14 0.001% * 0.5393% (0.90 0.02 0.02) = 0.000% HG3 GLU- 36 - QD PHE 60 19.57 +/- 0.79 0.001% * 0.1053% (0.18 0.02 0.02) = 0.000% Distance limit 4.52 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 = 2.87, residual support = 81.8: O QE PHE 72 - QD PHE 72 2.23 +/- 0.00 99.996% * 99.2848% (0.87 2.87 81.83) = 100.000% kept HD22 ASN 28 - QD PHE 72 13.60 +/- 0.45 0.002% * 0.5162% (0.65 0.02 0.02) = 0.000% HN ALA 47 - QD PHE 72 13.66 +/- 0.35 0.002% * 0.1990% (0.25 0.02 0.02) = 0.000% Distance limit 3.08 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 = 2.48, residual support = 7.54: QD PHE 60 - QD PHE 72 3.13 +/- 0.30 97.993% * 98.2237% (0.76 2.48 7.54) = 99.994% kept HN LYS+ 66 - QD PHE 72 6.32 +/- 0.23 1.832% * 0.2877% (0.28 0.02 0.02) = 0.005% HE3 TRP 27 - QD PHE 72 9.46 +/- 0.42 0.163% * 0.2580% (0.25 0.02 0.02) = 0.000% HN LYS+ 81 - QD PHE 72 17.69 +/- 0.36 0.003% * 1.0257% (0.99 0.02 0.02) = 0.000% QD PHE 55 - QD PHE 72 14.85 +/- 0.45 0.010% * 0.2048% (0.20 0.02 0.02) = 0.000% Distance limit 3.84 A violated in 0 structures by 0.00 A, kept. Peak 176 (7.60, 6.69, 132.41 ppm): 7 chemical-shift based assignments, quality = 0.175, support = 2.31, residual support = 7.54: QE PHE 60 - QD PHE 72 2.54 +/- 0.45 98.406% * 84.4425% (0.18 2.31 7.54) = 99.936% kept HN LEU 63 - QD PHE 72 5.59 +/- 0.33 1.564% * 3.3417% (0.80 0.02 18.73) = 0.063% HZ2 TRP 87 - QD PHE 72 12.51 +/- 0.55 0.011% * 3.0304% (0.73 0.02 0.02) = 0.000% HN ILE 56 - QD PHE 72 13.59 +/- 0.43 0.006% * 2.8666% (0.69 0.02 0.02) = 0.000% HD21 ASN 28 - QD PHE 72 14.71 +/- 0.49 0.004% * 3.7427% (0.90 0.02 0.02) = 0.000% HN LYS+ 111 - QD PHE 72 13.69 +/- 0.68 0.006% * 1.2881% (0.31 0.02 0.02) = 0.000% HN ALA 84 - QD PHE 72 15.52 +/- 0.43 0.003% * 1.2881% (0.31 0.02 0.02) = 0.000% Distance limit 4.43 A violated in 0 structures by 0.00 A, kept. Peak 177 (9.36, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.98, support = 5.17, residual support = 81.8: HN PHE 72 - QD PHE 72 2.65 +/- 0.29 99.974% * 99.8081% (0.98 5.17 81.83) = 100.000% kept HN LEU 104 - QD PHE 72 10.88 +/- 0.37 0.026% * 0.1919% (0.49 0.02 0.02) = 0.000% Distance limit 3.98 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 = 0.711, support = 2.3, residual support = 81.8: O T QD PHE 72 - QE PHE 72 2.23 +/- 0.00 46.805% * 71.7990% (0.69 2.87 81.83) = 69.408% kept O T HZ PHE 72 - QE PHE 72 2.18 +/- 0.00 53.191% * 27.8463% (0.76 1.00 81.83) = 30.592% kept QE PHE 45 - QE PHE 72 10.68 +/- 0.67 0.004% * 0.3547% (0.49 0.02 0.02) = 0.000% Distance limit 2.68 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 = 0.732, support = 0.838, residual support = 7.05: QD PHE 60 - QE PHE 72 3.82 +/- 0.56 84.694% * 69.3766% (0.76 0.83 7.54) = 93.394% kept HN LYS+ 66 - QE PHE 72 5.29 +/- 0.33 15.115% * 27.4893% (0.28 0.91 0.02) = 6.604% kept HE3 TRP 27 - QE PHE 72 11.17 +/- 0.48 0.155% * 0.5433% (0.25 0.02 0.02) = 0.001% QD PHE 55 - QE PHE 72 14.50 +/- 0.72 0.030% * 0.4312% (0.20 0.02 0.02) = 0.000% HN LYS+ 81 - QE PHE 72 19.32 +/- 0.42 0.005% * 2.1596% (0.99 0.02 0.02) = 0.000% Distance limit 4.02 A violated in 1 structures by 0.02 A, kept. Peak 180 (6.99, 6.71, 127.90 ppm): 3 chemical-shift based assignments, quality = 0.998, support = 1.0, residual support = 81.8: O QE PHE 72 - HZ PHE 72 2.18 +/- 0.00 99.999% * 98.2767% (1.00 1.00 81.83) = 100.000% kept HN ALA 47 - HZ PHE 72 17.94 +/- 0.62 0.000% * 1.1153% (0.57 0.02 0.02) = 0.000% HD22 ASN 28 - HZ PHE 72 17.79 +/- 0.61 0.000% * 0.6080% (0.31 0.02 0.02) = 0.000% Distance limit 3.02 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 = 4.48, residual support = 81.8: HA PHE 72 - QD PHE 72 3.02 +/- 0.17 99.858% * 99.8304% (0.90 4.48 81.83) = 100.000% kept HA MET 96 - QD PHE 72 9.23 +/- 0.57 0.142% * 0.1696% (0.34 0.02 0.02) = 0.000% Distance limit 4.43 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 = 0.326, support = 0.02, residual support = 0.02: HA PHE 45 - QD PHE 72 9.85 +/- 0.41 84.890% * 9.9133% (0.22 0.02 0.02) = 73.385% kept HA THR 23 - QD PHE 72 15.96 +/- 0.35 4.765% * 28.8048% (0.65 0.02 0.02) = 11.969% kept HA ASP- 78 - QD PHE 72 18.33 +/- 0.27 2.049% * 41.1037% (0.92 0.02 0.02) = 7.344% kept HA LEU 80 - QD PHE 72 16.43 +/- 0.75 4.154% * 12.3802% (0.28 0.02 0.02) = 4.485% kept HB THR 23 - QD PHE 72 16.38 +/- 0.38 4.142% * 7.7981% (0.18 0.02 0.02) = 2.817% kept Distance limit 4.39 A violated in 20 structures by 5.19 A, eliminated. Peak unassigned. Peak 183 (2.85, 6.69, 132.41 ppm): 4 chemical-shift based assignments, quality = 0.605, support = 3.29, residual support = 58.6: T HA ALA 64 - QD PHE 72 3.01 +/- 0.30 25.652% * 78.4537% (0.92 2.96 40.46) = 56.202% kept O T HB2 PHE 72 - QD PHE 72 2.47 +/- 0.14 74.326% * 21.1005% (0.20 3.71 81.83) = 43.798% kept QE LYS+ 66 - QD PHE 72 9.78 +/- 0.41 0.021% * 0.1434% (0.25 0.02 0.02) = 0.000% HB3 ASN 35 - QD PHE 72 14.36 +/- 0.28 0.002% * 0.3025% (0.53 0.02 0.02) = 0.000% Distance limit 3.41 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 = 4.61, residual support = 81.8: O T HB3 PHE 72 - QD PHE 72 2.41 +/- 0.16 98.287% * 97.4961% (0.98 4.61 81.83) = 99.993% kept HB2 ASP- 44 - QD PHE 72 5.25 +/- 0.56 1.144% * 0.3980% (0.92 0.02 0.02) = 0.005% QG GLU- 15 - QD PHE 72 7.17 +/- 1.25 0.515% * 0.3602% (0.84 0.02 0.02) = 0.002% QG GLU- 14 - QD PHE 72 10.06 +/- 0.99 0.026% * 0.4079% (0.95 0.02 0.02) = 0.000% HG12 ILE 119 - QD PHE 72 10.02 +/- 0.69 0.021% * 0.3740% (0.87 0.02 0.02) = 0.000% HB2 GLU- 29 - QD PHE 72 13.59 +/- 0.51 0.003% * 0.2099% (0.49 0.02 0.02) = 0.000% QG GLN 90 - QD PHE 72 15.38 +/- 0.83 0.002% * 0.4302% (1.00 0.02 0.02) = 0.000% QB MET 11 - QD PHE 72 16.60 +/- 1.09 0.001% * 0.1618% (0.38 0.02 0.02) = 0.000% HG3 MET 92 - QD PHE 72 17.44 +/- 0.56 0.001% * 0.1618% (0.38 0.02 0.02) = 0.000% Distance limit 3.60 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 = 0.798, support = 1.0, residual support = 6.87: T HB VAL 42 - QD PHE 72 2.92 +/- 0.50 98.300% * 16.8379% (0.80 0.89 6.10) = 96.976% kept HB3 LEU 73 - QD PHE 72 7.22 +/- 0.16 0.641% * 79.9718% (0.73 4.65 32.09) = 3.003% kept HG3 LYS+ 65 - QD PHE 72 7.88 +/- 0.62 0.427% * 0.3789% (0.80 0.02 0.02) = 0.009% HB3 LYS+ 74 - QD PHE 72 8.27 +/- 0.34 0.302% * 0.2679% (0.57 0.02 0.02) = 0.005% QB LEU 98 - QD PHE 72 9.09 +/- 0.32 0.157% * 0.3952% (0.84 0.02 0.02) = 0.004% HG3 LYS+ 33 - QD PHE 72 10.68 +/- 0.96 0.082% * 0.4104% (0.87 0.02 0.02) = 0.002% QB ALA 12 - QD PHE 72 13.30 +/- 1.19 0.019% * 0.4690% (0.99 0.02 0.02) = 0.001% HD3 LYS+ 121 - QD PHE 72 12.55 +/- 0.93 0.025% * 0.2489% (0.53 0.02 0.02) = 0.000% HG3 LYS+ 106 - QD PHE 72 12.41 +/- 0.66 0.025% * 0.2303% (0.49 0.02 0.02) = 0.000% HB2 LEU 80 - QD PHE 72 14.55 +/- 1.22 0.011% * 0.1776% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 72 16.19 +/- 0.90 0.005% * 0.3250% (0.69 0.02 0.02) = 0.000% T HB2 LYS+ 112 - QD PHE 72 16.22 +/- 0.41 0.005% * 0.2870% (0.61 0.02 0.02) = 0.000% Distance limit 3.97 A violated in 0 structures by 0.00 A, kept. Peak 186 (1.00, 6.69, 132.41 ppm): 8 chemical-shift based assignments, quality = 0.41, support = 1.5, residual support = 34.9: T QD1 LEU 67 - QD PHE 72 4.04 +/- 0.78 85.583% * 91.4314% (0.41 1.50 35.01) = 99.758% kept QD2 LEU 40 - QD PHE 72 6.16 +/- 0.27 9.341% * 1.3295% (0.45 0.02 0.02) = 0.158% T QD1 ILE 119 - QD PHE 72 7.94 +/- 0.47 2.036% * 1.5601% (0.53 0.02 0.02) = 0.041% HB VAL 75 - QD PHE 72 10.05 +/- 0.61 0.549% * 2.9066% (0.98 0.02 0.02) = 0.020% HG3 LYS+ 74 - QD PHE 72 8.76 +/- 0.79 1.444% * 0.6602% (0.22 0.02 0.02) = 0.012% HB2 LEU 104 - QD PHE 72 9.84 +/- 0.33 0.598% * 0.7394% (0.25 0.02 0.02) = 0.006% QG2 ILE 103 - QD PHE 72 10.87 +/- 0.53 0.338% * 0.9152% (0.31 0.02 0.02) = 0.004% QG2 VAL 108 - QD PHE 72 12.94 +/- 0.64 0.111% * 0.4575% (0.15 0.02 0.02) = 0.001% Distance limit 4.40 A violated in 3 structures by 0.06 A, kept. Peak 187 (0.79, 6.69, 132.41 ppm): 6 chemical-shift based assignments, quality = 0.946, support = 5.29, residual support = 32.1: QD2 LEU 73 - QD PHE 72 4.53 +/- 0.19 80.708% * 98.8999% (0.95 5.29 32.09) = 99.978% kept QG1 VAL 43 - QD PHE 72 6.26 +/- 0.33 12.444% * 0.0610% (0.15 0.02 0.02) = 0.010% QG1 VAL 41 - QD PHE 72 7.07 +/- 0.26 5.674% * 0.1098% (0.28 0.02 0.02) = 0.008% QD1 ILE 56 - QD PHE 72 10.27 +/- 0.34 0.617% * 0.3915% (0.99 0.02 0.02) = 0.003% HG LEU 31 - QD PHE 72 11.40 +/- 0.74 0.361% * 0.3300% (0.84 0.02 0.02) = 0.001% HG3 LYS+ 121 - QD PHE 72 12.63 +/- 0.86 0.195% * 0.2078% (0.53 0.02 0.02) = 0.001% Distance limit 4.42 A violated in 3 structures by 0.15 A, kept. Peak 188 (0.41, 6.69, 132.41 ppm): 2 chemical-shift based assignments, quality = 0.801, support = 4.88, residual support = 40.5: T QB ALA 64 - QD PHE 72 2.46 +/- 0.29 99.960% * 99.9104% (0.80 4.88 40.46) = 100.000% kept QD1 LEU 115 - QD PHE 72 9.48 +/- 0.51 0.040% * 0.0896% (0.18 0.02 0.02) = 0.000% Distance limit 3.79 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 = 4.12, residual support = 40.9: T QG2 VAL 70 - QD PHE 72 2.72 +/- 0.35 100.000% *100.0000% (0.65 4.12 40.93) = 100.000% kept Distance limit 4.19 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 = 4.05, residual support = 40.5: T HA ALA 64 - QE PHE 72 2.82 +/- 0.32 99.822% * 97.6975% (0.38 4.05 40.46) = 99.998% kept QE LYS+ 66 - QE PHE 72 8.39 +/- 0.49 0.173% * 1.0289% (0.80 0.02 0.02) = 0.002% HB3 ASN 35 - QE PHE 72 15.04 +/- 0.31 0.005% * 1.2736% (0.99 0.02 0.02) = 0.000% Distance limit 3.66 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 = 4.0, residual support = 40.9: T HB VAL 70 - QE PHE 72 2.12 +/- 0.59 99.753% * 98.1741% (0.99 4.00 40.93) = 99.999% kept T QG GLN 17 - QE PHE 72 8.02 +/- 0.50 0.113% * 0.4776% (0.97 0.02 0.02) = 0.001% HB2 MET 96 - QE PHE 72 9.13 +/- 0.77 0.061% * 0.4133% (0.84 0.02 0.02) = 0.000% HB2 ASP- 105 - QE PHE 72 9.78 +/- 0.88 0.055% * 0.0764% (0.15 0.02 0.02) = 0.000% HG2 GLU- 100 - QE PHE 72 12.71 +/- 0.54 0.008% * 0.1857% (0.38 0.02 0.02) = 0.000% HB2 LYS+ 38 - QE PHE 72 12.68 +/- 0.33 0.008% * 0.0764% (0.15 0.02 0.02) = 0.000% HB2 GLU- 25 - QE PHE 72 19.36 +/- 0.47 0.001% * 0.4438% (0.90 0.02 0.02) = 0.000% HB3 ASP- 76 - QE PHE 72 16.25 +/- 0.70 0.001% * 0.1527% (0.31 0.02 0.02) = 0.000% Distance limit 3.31 A violated in 0 structures by 0.02 A, kept. Peak 192 (1.99, 6.99, 130.46 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 2.96, residual support = 35.0: T HB2 LEU 67 - QE PHE 72 2.38 +/- 0.44 98.749% * 93.3029% (0.45 2.96 35.01) = 99.991% kept HG2 PRO 68 - QE PHE 72 7.68 +/- 0.72 0.416% * 1.1271% (0.80 0.02 0.02) = 0.005% HB VAL 18 - QE PHE 72 6.95 +/- 1.30 0.466% * 0.3134% (0.22 0.02 3.19) = 0.002% HB ILE 19 - QE PHE 72 8.80 +/- 0.39 0.076% * 1.0221% (0.73 0.02 0.02) = 0.001% QB GLU- 15 - QE PHE 72 8.17 +/- 1.21 0.183% * 0.2465% (0.18 0.02 0.02) = 0.000% HB2 GLN 17 - QE PHE 72 8.72 +/- 0.43 0.075% * 0.2465% (0.18 0.02 0.02) = 0.000% HB2 LEU 115 - QE PHE 72 11.05 +/- 0.85 0.014% * 1.1757% (0.84 0.02 0.02) = 0.000% HG3 PRO 58 - QE PHE 72 12.11 +/- 0.48 0.009% * 1.2209% (0.87 0.02 0.02) = 0.000% QB GLU- 114 - QE PHE 72 11.64 +/- 0.96 0.011% * 0.9105% (0.65 0.02 0.02) = 0.000% HB3 GLU- 25 - QE PHE 72 19.38 +/- 0.54 0.001% * 0.4344% (0.31 0.02 0.02) = 0.000% Distance limit 3.60 A violated in 0 structures by 0.00 A, kept. Peak 193 (1.41, 6.99, 130.46 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 2.96, residual support = 35.0: HB3 LEU 67 - QE PHE 72 2.42 +/- 0.56 98.777% * 88.9298% (0.38 2.96 35.01) = 99.990% kept QB ALA 61 - QE PHE 72 6.84 +/- 0.51 0.394% * 0.8432% (0.53 0.02 0.02) = 0.004% QG LYS+ 66 - QE PHE 72 6.67 +/- 0.49 0.536% * 0.3568% (0.22 0.02 0.02) = 0.002% HG12 ILE 19 - QE PHE 72 9.25 +/- 0.86 0.133% * 1.3386% (0.84 0.02 0.02) = 0.002% QB LEU 98 - QE PHE 72 9.24 +/- 0.49 0.070% * 1.0367% (0.65 0.02 0.02) = 0.001% HD3 LYS+ 121 - QE PHE 72 10.78 +/- 1.17 0.031% * 1.4794% (0.92 0.02 0.02) = 0.001% HB3 LYS+ 74 - QE PHE 72 10.37 +/- 0.36 0.030% * 1.4372% (0.90 0.02 0.02) = 0.000% QB ALA 110 - QE PHE 72 11.83 +/- 0.81 0.016% * 1.2247% (0.76 0.02 0.02) = 0.000% QB ALA 12 - QE PHE 72 14.42 +/- 1.37 0.007% * 0.6015% (0.38 0.02 0.02) = 0.000% HB2 LEU 80 - QE PHE 72 16.23 +/- 1.21 0.003% * 1.5884% (0.99 0.02 0.02) = 0.000% HG LEU 80 - QE PHE 72 15.62 +/- 1.04 0.003% * 1.1637% (0.73 0.02 0.02) = 0.000% Distance limit 3.73 A violated in 0 structures by 0.00 A, kept. Peak 194 (1.00, 6.99, 130.46 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 4.0, residual support = 35.0: T QD1 LEU 67 - QE PHE 72 2.63 +/- 0.22 98.030% * 96.6044% (0.41 4.00 35.01) = 99.989% kept QD2 LEU 40 - QE PHE 72 5.50 +/- 0.30 1.346% * 0.5268% (0.45 0.02 0.02) = 0.007% T QD1 ILE 119 - QE PHE 72 6.67 +/- 0.56 0.459% * 0.6183% (0.53 0.02 0.02) = 0.003% HB2 LEU 104 - QE PHE 72 8.84 +/- 0.55 0.082% * 0.2930% (0.25 0.02 0.02) = 0.000% HB VAL 75 - QE PHE 72 11.67 +/- 0.73 0.015% * 1.1519% (0.98 0.02 0.02) = 0.000% QG2 ILE 103 - QE PHE 72 10.39 +/- 0.74 0.031% * 0.3627% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 74 - QE PHE 72 10.69 +/- 0.81 0.026% * 0.2616% (0.22 0.02 0.02) = 0.000% QG2 VAL 108 - QE PHE 72 12.57 +/- 0.64 0.010% * 0.1813% (0.15 0.02 0.02) = 0.000% Distance limit 3.57 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 = 0.687, support = 4.33, residual support = 20.3: HB3 LEU 63 - QE PHE 72 2.27 +/- 0.75 75.804% * 77.3983% (0.73 4.28 18.73) = 92.984% kept QG1 VAL 70 - QE PHE 72 3.06 +/- 0.64 20.252% * 21.8296% (0.18 5.00 40.93) = 7.006% kept QD1 LEU 40 - QE PHE 72 3.66 +/- 0.39 3.790% * 0.1538% (0.31 0.02 0.02) = 0.009% QG1 VAL 18 - QE PHE 72 6.29 +/- 0.56 0.153% * 0.1243% (0.25 0.02 3.19) = 0.000% QG1 VAL 108 - QE PHE 72 13.52 +/- 0.60 0.002% * 0.4940% (0.99 0.02 0.02) = 0.000% Distance limit 3.72 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 = 0.913, support = 3.58, residual support = 18.7: QD1 LEU 63 - QE PHE 72 2.82 +/- 0.58 73.467% * 53.2278% (0.98 3.41 18.73) = 76.947% kept QD2 LEU 63 - QE PHE 72 3.52 +/- 0.68 25.572% * 45.8100% (0.69 4.18 18.73) = 23.050% kept QD1 LEU 73 - QE PHE 72 8.02 +/- 0.16 0.172% * 0.3126% (0.98 0.02 32.09) = 0.001% QD2 LEU 115 - QE PHE 72 7.98 +/- 0.75 0.191% * 0.2316% (0.73 0.02 0.02) = 0.001% QD1 LEU 104 - QE PHE 72 7.69 +/- 0.41 0.223% * 0.1430% (0.45 0.02 0.02) = 0.001% QG2 VAL 41 - QE PHE 72 7.03 +/- 0.35 0.368% * 0.0559% (0.18 0.02 0.02) = 0.000% QD2 LEU 80 - QE PHE 72 13.78 +/- 0.49 0.006% * 0.2191% (0.69 0.02 0.02) = 0.000% Distance limit 4.11 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 = 3.97, residual support = 37.7: QB ALA 64 - QE PHE 72 3.36 +/- 0.40 30.491% * 95.7491% (0.69 4.30 40.46) = 91.845% kept QG1 VAL 42 - QE PHE 72 2.69 +/- 0.76 69.502% * 3.7297% (0.49 0.24 6.10) = 8.155% kept QB ALA 47 - QE PHE 72 14.27 +/- 0.51 0.003% * 0.3930% (0.61 0.02 0.02) = 0.000% HG2 LYS+ 112 - QE PHE 72 13.59 +/- 1.01 0.004% * 0.1282% (0.20 0.02 0.02) = 0.000% Distance limit 4.05 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 = 40.9: T QG2 VAL 70 - QE PHE 72 2.15 +/- 0.32 100.000% *100.0000% (0.90 4.44 40.93) = 100.000% kept Distance limit 3.70 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 = 2.83, residual support = 40.5: T HA ALA 64 - HZ PHE 72 3.42 +/- 0.48 99.470% * 98.5335% (0.65 2.83 40.46) = 99.997% kept QE LYS+ 66 - HZ PHE 72 8.63 +/- 0.66 0.523% * 0.5667% (0.53 0.02 0.02) = 0.003% HB3 ASN 35 - HZ PHE 72 17.54 +/- 0.48 0.007% * 0.8997% (0.84 0.02 0.02) = 0.000% Distance limit 4.41 A violated in 0 structures by 0.00 A, kept. Peak 201 (2.20, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.923, support = 3.3, residual support = 40.9: T HB VAL 70 - HZ PHE 72 3.64 +/- 0.68 99.348% * 98.0558% (0.92 3.30 40.93) = 99.997% kept T QG GLN 17 - HZ PHE 72 9.82 +/- 0.53 0.328% * 0.6216% (0.97 0.02 0.02) = 0.002% T HB2 MET 96 - HZ PHE 72 10.93 +/- 0.92 0.249% * 0.3389% (0.53 0.02 0.02) = 0.001% HB2 LYS+ 38 - HZ PHE 72 14.65 +/- 0.56 0.033% * 0.2417% (0.38 0.02 0.02) = 0.000% HG2 GLU- 100 - HZ PHE 72 14.45 +/- 0.65 0.039% * 0.0994% (0.15 0.02 0.02) = 0.000% HB2 GLU- 25 - HZ PHE 72 22.73 +/- 0.53 0.002% * 0.6427% (1.00 0.02 0.02) = 0.000% Distance limit 4.25 A violated in 0 structures by 0.02 A, kept. Peak 202 (1.99, 6.71, 127.90 ppm): 10 chemical-shift based assignments, quality = 0.448, support = 2.96, residual support = 35.0: T HB2 LEU 67 - HZ PHE 72 2.76 +/- 0.60 97.274% * 93.3029% (0.45 2.96 35.01) = 99.969% kept HG2 PRO 68 - HZ PHE 72 8.73 +/- 1.40 2.291% * 1.1271% (0.80 0.02 0.02) = 0.028% HB VAL 18 - HZ PHE 72 8.77 +/- 1.41 0.222% * 0.3134% (0.22 0.02 3.19) = 0.001% HB ILE 19 - HZ PHE 72 10.91 +/- 0.42 0.047% * 1.0221% (0.73 0.02 0.02) = 0.001% HB2 LEU 115 - HZ PHE 72 12.85 +/- 1.11 0.017% * 1.1757% (0.84 0.02 0.02) = 0.000% QB GLU- 15 - HZ PHE 72 10.34 +/- 1.27 0.076% * 0.2465% (0.18 0.02 0.02) = 0.000% QB GLU- 114 - HZ PHE 72 13.15 +/- 1.26 0.015% * 0.9105% (0.65 0.02 0.02) = 0.000% HB2 GLN 17 - HZ PHE 72 10.65 +/- 0.45 0.048% * 0.2465% (0.18 0.02 0.02) = 0.000% HG3 PRO 58 - HZ PHE 72 14.17 +/- 0.50 0.008% * 1.2209% (0.87 0.02 0.02) = 0.000% HB3 GLU- 25 - HZ PHE 72 22.75 +/- 0.60 0.000% * 0.4344% (0.31 0.02 0.02) = 0.000% Distance limit 4.15 A violated in 1 structures by 0.02 A, kept. Peak 203 (1.41, 6.71, 127.90 ppm): 11 chemical-shift based assignments, quality = 0.375, support = 2.96, residual support = 35.0: HB3 LEU 67 - HZ PHE 72 3.48 +/- 0.62 95.917% * 88.9298% (0.38 2.96 35.01) = 99.971% kept QG LYS+ 66 - HZ PHE 72 6.85 +/- 0.73 2.664% * 0.3568% (0.22 0.02 0.02) = 0.011% QB ALA 61 - HZ PHE 72 8.35 +/- 0.38 0.745% * 0.8432% (0.53 0.02 0.02) = 0.007% HD3 LYS+ 121 - HZ PHE 72 11.25 +/- 1.69 0.244% * 1.4794% (0.92 0.02 0.02) = 0.004% QB LEU 98 - HZ PHE 72 10.57 +/- 0.69 0.206% * 1.0367% (0.65 0.02 0.02) = 0.003% HG12 ILE 19 - HZ PHE 72 11.50 +/- 0.94 0.108% * 1.3386% (0.84 0.02 0.02) = 0.002% HB3 LYS+ 74 - HZ PHE 72 12.79 +/- 0.37 0.056% * 1.4372% (0.90 0.02 0.02) = 0.001% QB ALA 110 - HZ PHE 72 14.01 +/- 0.96 0.038% * 1.2247% (0.76 0.02 0.02) = 0.001% HB2 LEU 80 - HZ PHE 72 19.20 +/- 1.36 0.005% * 1.5884% (0.99 0.02 0.02) = 0.000% HG LEU 80 - HZ PHE 72 18.52 +/- 1.16 0.007% * 1.1637% (0.73 0.02 0.02) = 0.000% QB ALA 12 - HZ PHE 72 17.05 +/- 1.57 0.010% * 0.6015% (0.38 0.02 0.02) = 0.000% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 204 (1.00, 6.71, 127.90 ppm): 8 chemical-shift based assignments, quality = 0.411, support = 4.0, residual support = 35.0: T QD1 LEU 67 - HZ PHE 72 2.32 +/- 0.69 98.924% * 96.6014% (0.41 4.00 35.01) = 99.994% kept QD2 LEU 40 - HZ PHE 72 6.01 +/- 0.57 0.669% * 0.5273% (0.45 0.02 0.02) = 0.004% T QD1 ILE 119 - HZ PHE 72 7.53 +/- 0.74 0.336% * 0.6188% (0.53 0.02 0.02) = 0.002% HB2 LEU 104 - HZ PHE 72 9.51 +/- 0.95 0.041% * 0.2933% (0.25 0.02 0.02) = 0.000% T HB VAL 75 - HZ PHE 72 14.21 +/- 0.79 0.005% * 1.1529% (0.98 0.02 0.02) = 0.000% QG2 ILE 103 - HZ PHE 72 11.60 +/- 1.03 0.013% * 0.3630% (0.31 0.02 0.02) = 0.000% HG3 LYS+ 74 - HZ PHE 72 13.22 +/- 0.85 0.008% * 0.2619% (0.22 0.02 0.02) = 0.000% QG2 VAL 108 - HZ PHE 72 14.39 +/- 0.83 0.005% * 0.1815% (0.15 0.02 0.02) = 0.000% Distance limit 3.32 A violated in 0 structures by 0.03 A, kept. Peak 205 (0.88, 6.71, 127.90 ppm): 6 chemical-shift based assignments, quality = 0.899, support = 3.16, residual support = 20.6: T HB3 LEU 63 - HZ PHE 72 2.70 +/- 0.88 72.957% * 79.4993% (0.95 3.27 18.73) = 91.766% kept T QG1 VAL 70 - HZ PHE 72 3.85 +/- 0.75 26.526% * 19.6167% (0.38 2.03 40.93) = 8.233% kept QG1 VAL 18 - HZ PHE 72 7.99 +/- 0.57 0.149% * 0.2505% (0.49 0.02 3.19) = 0.001% QD1 LEU 123 - HZ PHE 72 7.70 +/- 0.89 0.235% * 0.1018% (0.20 0.02 0.02) = 0.000% QD1 LEU 71 - HZ PHE 72 8.72 +/- 0.81 0.130% * 0.1018% (0.20 0.02 12.89) = 0.000% QG1 VAL 108 - HZ PHE 72 15.61 +/- 0.80 0.002% * 0.4298% (0.84 0.02 0.02) = 0.000% Distance limit 3.88 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 = 0.829, support = 2.42, residual support = 18.7: QD2 LEU 63 - HZ PHE 72 3.42 +/- 0.87 70.062% * 29.9858% (0.69 1.88 18.73) = 51.671% kept QD1 LEU 63 - HZ PHE 72 4.05 +/- 0.74 28.635% * 68.6112% (0.98 3.01 18.73) = 48.322% kept QD1 LEU 104 - HZ PHE 72 8.27 +/- 0.67 0.495% * 0.2085% (0.45 0.02 0.02) = 0.003% QD1 LEU 73 - HZ PHE 72 9.74 +/- 0.19 0.171% * 0.4559% (0.98 0.02 32.09) = 0.002% QD2 LEU 115 - HZ PHE 72 9.16 +/- 0.98 0.223% * 0.3377% (0.73 0.02 0.02) = 0.002% QG2 VAL 41 - HZ PHE 72 8.39 +/- 0.45 0.407% * 0.0815% (0.18 0.02 0.02) = 0.001% QD2 LEU 80 - HZ PHE 72 16.30 +/- 0.54 0.007% * 0.3195% (0.69 0.02 0.02) = 0.000% Distance limit 4.39 A violated in 0 structures by 0.00 A, kept. Peak 207 (0.19, 6.71, 127.90 ppm): 1 chemical-shift based assignment, quality = 0.897, support = 4.44, residual support = 40.9: T QG2 VAL 70 - HZ PHE 72 3.08 +/- 0.43 100.000% *100.0000% (0.90 4.44 40.93) = 100.000% kept Distance limit 4.41 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 = 1.89, residual support = 65.7: O HE1 TRP 87 - HD1 TRP 87 2.64 +/- 0.00 100.000% *100.0000% (0.98 1.89 65.65) = 100.000% kept Distance limit 3.38 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 65.65) = 100.000% kept HE1 TRP 87 - HN ILE 56 20.95 +/- 0.63 0.001% * 0.0867% (0.04 0.02 0.02) = 0.000% Distance limit 4.17 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 99.954% * 97.2747% (0.98 1.00 65.65) = 99.999% kept QD PHE 97 - HE3 TRP 87 9.03 +/- 0.39 0.046% * 1.9804% (1.00 0.02 0.02) = 0.001% HE3 TRP 49 - HE3 TRP 87 22.46 +/- 0.88 0.000% * 0.7449% (0.38 0.02 0.02) = 0.000% Distance limit 4.02 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 99.940% * 95.7740% (0.99 1.00 65.65) = 99.999% kept HD21 ASN 28 - HH2 TRP 87 9.25 +/- 0.50 0.044% * 1.8943% (0.98 0.02 0.02) = 0.001% QE PHE 60 - HH2 TRP 87 11.28 +/- 1.06 0.015% * 0.9407% (0.49 0.02 0.02) = 0.000% HN LEU 63 - HH2 TRP 87 18.18 +/- 0.56 0.001% * 0.7945% (0.41 0.02 0.02) = 0.000% HN ILE 56 - HH2 TRP 87 21.62 +/- 0.64 0.000% * 0.5965% (0.31 0.02 0.02) = 0.000% Distance limit 3.31 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 99.694% * 97.3925% (0.90 1.00 65.65) = 100.000% kept HN PHE 59 - HN ILE 56 6.62 +/- 0.06 0.304% * 0.0262% (0.01 0.02 14.57) = 0.000% HN HIS 122 - HZ2 TRP 87 19.54 +/- 0.72 0.000% * 1.8141% (0.84 0.02 0.02) = 0.000% HN PHE 59 - HZ2 TRP 87 20.29 +/- 0.53 0.000% * 0.6039% (0.28 0.02 0.02) = 0.000% HN HIS 122 - HN ILE 56 17.57 +/- 0.36 0.001% * 0.0787% (0.04 0.02 0.02) = 0.000% HH2 TRP 87 - HN ILE 56 21.62 +/- 0.64 0.000% * 0.0845% (0.04 0.02 0.02) = 0.000% Distance limit 3.28 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 2.25 +/- 0.39 99.997% * 99.3931% (0.87 0.75 6.24) = 100.000% kept HZ PHE 72 - HZ2 TRP 87 15.57 +/- 0.81 0.002% * 0.4715% (0.15 0.02 0.02) = 0.000% HZ2 TRP 27 - HN ILE 56 20.67 +/- 0.78 0.000% * 0.1150% (0.04 0.02 0.02) = 0.000% HZ PHE 72 - HN ILE 56 16.31 +/- 0.79 0.001% * 0.0205% (0.01 0.02 0.02) = 0.000% Distance limit 3.94 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 = 0.59, support = 0.0199, residual support = 0.0199: HD21 ASN 35 - HZ3 TRP 87 12.63 +/- 1.37 42.446% * 11.6802% (0.53 0.02 0.02) = 40.507% kept QE PHE 95 - HZ3 TRP 87 13.13 +/- 0.48 31.532% * 10.8062% (0.49 0.02 0.02) = 27.840% kept HN THR 23 - HZ3 TRP 87 15.41 +/- 0.51 12.180% * 11.6802% (0.53 0.02 0.02) = 11.624% kept HD2 HIS 22 - HZ3 TRP 87 17.44 +/- 1.39 6.268% * 20.4937% (0.92 0.02 0.02) = 10.495% kept HN LEU 67 - HZ3 TRP 87 19.01 +/- 0.65 3.418% * 19.9101% (0.90 0.02 0.02) = 5.560% kept HD1 TRP 49 - HZ3 TRP 87 21.17 +/- 0.80 1.851% * 22.0041% (0.99 0.02 0.02) = 3.328% kept QD PHE 55 - HZ3 TRP 87 20.34 +/- 0.59 2.305% * 3.4254% (0.15 0.02 0.02) = 0.645% Distance limit 3.44 A violated in 20 structures by 7.39 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 4.08 +/- 0.12 99.618% * 97.7158% (0.38 3.73 22.29) = 99.997% kept HN GLU- 29 - HD1 TRP 87 11.62 +/- 0.27 0.192% * 1.1183% (0.80 0.02 0.02) = 0.002% HN GLN 30 - HD1 TRP 87 11.81 +/- 0.40 0.178% * 0.4311% (0.31 0.02 0.02) = 0.001% HN VAL 18 - HD1 TRP 87 18.55 +/- 0.57 0.012% * 0.7348% (0.53 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 216 (-0.01, 7.23, 124.80 ppm): 1 chemical-shift based assignment, quality = 0.801, support = 0.75, residual support = 2.2: QD1 LEU 31 - HH2 TRP 87 4.21 +/- 0.31 100.000% *100.0000% (0.80 0.75 2.20) = 100.000% kept Distance limit 4.50 A violated in 0 structures by 0.00 A, kept. Peak 217 (0.56, 7.23, 124.80 ppm): 8 chemical-shift based assignments, quality = 0.526, support = 2.0, residual support = 3.44: QD2 LEU 98 - HH2 TRP 87 3.30 +/- 0.66 92.300% * 93.8318% (0.53 2.00 3.44) = 99.891% kept QG2 VAL 41 - HH2 TRP 87 5.36 +/- 0.63 6.661% * 1.2951% (0.73 0.02 0.02) = 0.099% QD1 LEU 73 - HH2 TRP 87 8.02 +/- 0.61 0.638% * 0.7996% (0.45 0.02 0.02) = 0.006% QD1 LEU 80 - HH2 TRP 87 10.40 +/- 1.22 0.170% * 0.9383% (0.53 0.02 0.02) = 0.002% QD2 LEU 63 - HH2 TRP 87 13.67 +/- 1.05 0.025% * 1.7481% (0.98 0.02 0.02) = 0.001% QD2 LEU 80 - HH2 TRP 87 10.44 +/- 0.75 0.152% * 0.2752% (0.15 0.02 0.02) = 0.000% QD1 LEU 63 - HH2 TRP 87 12.34 +/- 0.65 0.044% * 0.7996% (0.45 0.02 0.02) = 0.000% T QD2 LEU 115 - HH2 TRP 87 16.24 +/- 0.63 0.009% * 0.3123% (0.18 0.02 0.02) = 0.000% Distance limit 4.36 A violated in 0 structures by 0.00 A, kept. Peak 218 (0.72, 7.23, 124.80 ppm): 5 chemical-shift based assignments, quality = 0.764, support = 0.75, residual support = 3.44: QD1 LEU 98 - HH2 TRP 87 2.27 +/- 0.55 99.774% * 94.3481% (0.76 0.75 3.44) = 99.994% kept QD2 LEU 104 - HH2 TRP 87 7.91 +/- 0.60 0.211% * 2.3906% (0.73 0.02 0.02) = 0.005% QD1 ILE 19 - HH2 TRP 87 13.87 +/- 0.80 0.007% * 1.8639% (0.57 0.02 0.02) = 0.000% QG2 THR 46 - HH2 TRP 87 14.49 +/- 0.68 0.004% * 0.8209% (0.25 0.02 0.02) = 0.000% QG2 VAL 18 - HH2 TRP 87 14.27 +/- 0.65 0.005% * 0.5766% (0.18 0.02 0.02) = 0.000% Distance limit 3.96 A violated in 0 structures by 0.00 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 2.64 +/- 0.05 99.997% * 99.3421% (1.00 3.02 65.65) = 100.000% kept T HB2 PHE 60 - HE3 TRP 87 15.35 +/- 0.77 0.003% * 0.6579% (1.00 0.02 0.02) = 0.000% Distance limit 4.26 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 = 0.912, support = 0.132, residual support = 0.101: T QD1 ILE 103 - HE3 TRP 87 3.51 +/- 0.57 92.514% * 46.4930% (0.95 0.12 0.10) = 94.902% kept QG2 ILE 103 - HE3 TRP 87 5.65 +/- 0.42 7.044% * 32.6730% (0.28 0.30 0.10) = 5.078% kept QD2 LEU 40 - HE3 TRP 87 9.58 +/- 0.46 0.347% * 1.3949% (0.18 0.02 0.02) = 0.011% QD2 LEU 71 - HE3 TRP 87 14.43 +/- 0.78 0.033% * 6.9089% (0.87 0.02 0.02) = 0.005% QG2 ILE 119 - HE3 TRP 87 16.48 +/- 0.45 0.012% * 7.9648% (1.00 0.02 0.02) = 0.002% HG3 LYS+ 74 - HE3 TRP 87 15.50 +/- 0.60 0.020% * 2.9893% (0.38 0.02 0.02) = 0.001% QD1 LEU 67 - HE3 TRP 87 14.35 +/- 0.93 0.031% * 1.5762% (0.20 0.02 0.02) = 0.001% Distance limit 4.43 A violated in 0 structures by 0.00 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 4.23 +/- 0.09 99.916% * 99.0873% (0.80 4.15 65.65) = 100.000% kept HA LYS+ 99 - HD1 TRP 87 14.24 +/- 0.43 0.071% * 0.0920% (0.15 0.02 0.02) = 0.000% HA PHE 59 - HD1 TRP 87 20.00 +/- 0.58 0.009% * 0.5755% (0.97 0.02 0.02) = 0.000% HA ASP- 113 - HD1 TRP 87 23.45 +/- 0.42 0.003% * 0.2452% (0.41 0.02 0.02) = 0.000% Distance limit 4.37 A violated in 0 structures by 0.00 A, kept. Peak 223 (3.79, 7.75, 128.42 ppm): 5 chemical-shift based assignments, quality = 0.411, support = 4.31, residual support = 18.9: T HA VAL 83 - HD1 TRP 87 3.64 +/- 0.14 98.465% * 97.7276% (0.41 4.31 18.90) = 99.993% kept T HA VAL 24 - HD1 TRP 87 7.36 +/- 0.24 1.508% * 0.4137% (0.38 0.02 0.02) = 0.006% T HA GLU- 100 - HD1 TRP 87 15.50 +/- 0.73 0.018% * 0.4942% (0.45 0.02 0.02) = 0.000% T HA LYS+ 38 - HD1 TRP 87 18.06 +/- 0.53 0.007% * 0.9885% (0.90 0.02 0.02) = 0.000% HD2 PRO 58 - HD1 TRP 87 20.98 +/- 0.54 0.003% * 0.3760% (0.34 0.02 0.02) = 0.000% Distance limit 4.09 A violated in 0 structures by 0.00 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 3.78 +/- 0.02 99.981% * 99.4976% (1.00 3.96 65.65) = 100.000% kept T HB2 PHE 60 - HD1 TRP 87 15.86 +/- 0.59 0.019% * 0.5024% (1.00 0.02 0.02) = 0.000% Distance limit 4.29 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 3.36 +/- 0.09 99.870% * 98.0725% (1.00 3.60 22.29) = 99.999% kept T HB2 ASN 28 - HD1 TRP 87 11.05 +/- 0.38 0.080% * 0.4560% (0.84 0.02 0.02) = 0.000% T HB2 ASN 35 - HD1 TRP 87 14.74 +/- 0.70 0.015% * 0.4371% (0.80 0.02 0.02) = 0.000% QE LYS+ 33 - HD1 TRP 87 16.02 +/- 1.13 0.010% * 0.3964% (0.73 0.02 0.02) = 0.000% HB2 ASP- 78 - HD1 TRP 87 13.54 +/- 0.36 0.024% * 0.1215% (0.22 0.02 0.02) = 0.000% QE LYS+ 65 - HD1 TRP 87 21.35 +/- 1.05 0.002% * 0.5164% (0.95 0.02 0.02) = 0.000% Distance limit 3.72 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 2.66 +/- 0.02 99.828% * 95.8736% (0.25 3.49 65.65) = 99.998% kept HG3 MET 96 - HD1 TRP 87 7.96 +/- 0.73 0.171% * 1.2470% (0.57 0.02 0.02) = 0.002% HG2 GLU- 36 - HD1 TRP 87 19.76 +/- 0.76 0.001% * 1.7637% (0.80 0.02 0.02) = 0.000% HB3 ASP- 62 - HD1 TRP 87 22.18 +/- 0.48 0.000% * 0.4359% (0.20 0.02 0.02) = 0.000% HG3 GLN 116 - HD1 TRP 87 24.35 +/- 0.51 0.000% * 0.6798% (0.31 0.02 0.02) = 0.000% Distance limit 3.70 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 = 0.897, support = 3.56, residual support = 18.9: T QG2 VAL 83 - HD1 TRP 87 1.80 +/- 0.06 99.587% * 98.9298% (0.90 3.56 18.90) = 99.999% kept QD1 ILE 89 - HD1 TRP 87 5.18 +/- 0.27 0.191% * 0.4006% (0.65 0.02 13.36) = 0.001% QG2 VAL 43 - HD1 TRP 87 5.25 +/- 0.50 0.196% * 0.0838% (0.14 0.02 0.02) = 0.000% QD2 LEU 31 - HD1 TRP 87 7.32 +/- 0.53 0.026% * 0.5858% (0.95 0.02 2.20) = 0.000% Distance limit 3.31 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 = 0.725, support = 1.5, residual support = 18.9: QG1 VAL 83 - HD1 TRP 87 4.12 +/- 0.17 91.179% * 97.8019% (0.73 1.50 18.90) = 99.833% kept T QG2 ILE 89 - HD1 TRP 87 6.14 +/- 0.25 8.763% * 1.6988% (0.95 0.02 13.36) = 0.167% QD1 LEU 104 - HD1 TRP 87 14.13 +/- 0.33 0.058% * 0.4993% (0.28 0.02 0.02) = 0.000% Distance limit 4.42 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 = 0.52, support = 0.742, residual support = 3.4: QD2 LEU 98 - HZ2 TRP 87 4.12 +/- 0.58 72.977% * 84.4550% (0.53 0.75 3.44) = 98.909% kept QG2 VAL 41 - HZ2 TRP 87 5.33 +/- 0.45 18.331% * 3.1084% (0.73 0.02 0.02) = 0.914% QD1 LEU 73 - HZ2 TRP 87 7.01 +/- 0.52 3.601% * 1.9191% (0.45 0.02 0.02) = 0.111% QD1 LEU 80 - HZ2 TRP 87 8.56 +/- 1.23 1.260% * 2.2521% (0.53 0.02 0.02) = 0.046% QD2 LEU 80 - HZ2 TRP 87 8.51 +/- 0.78 1.177% * 0.6605% (0.15 0.02 0.02) = 0.012% QD2 LEU 63 - HZ2 TRP 87 14.57 +/- 0.92 0.040% * 4.1959% (0.98 0.02 0.02) = 0.003% QD1 LEU 63 - HZ2 TRP 87 13.09 +/- 0.59 0.073% * 1.9191% (0.45 0.02 0.02) = 0.002% QD2 LEU 115 - HN ILE 56 7.68 +/- 0.21 1.854% * 0.0325% (0.01 0.02 0.02) = 0.001% QD1 LEU 63 - HN ILE 56 9.98 +/- 0.36 0.419% * 0.0833% (0.02 0.02 0.02) = 0.001% QD2 LEU 63 - HN ILE 56 11.93 +/- 0.76 0.158% * 0.1821% (0.04 0.02 0.02) = 0.000% QD2 LEU 115 - HZ2 TRP 87 17.12 +/- 0.59 0.015% * 0.7497% (0.18 0.02 0.02) = 0.000% QD2 LEU 98 - HN ILE 56 15.84 +/- 0.51 0.025% * 0.0977% (0.02 0.02 0.02) = 0.000% QG2 VAL 41 - HN ILE 56 17.06 +/- 0.41 0.016% * 0.1349% (0.03 0.02 0.02) = 0.000% QD1 LEU 80 - HN ILE 56 16.41 +/- 1.00 0.022% * 0.0977% (0.02 0.02 0.02) = 0.000% QD1 LEU 73 - HN ILE 56 16.69 +/- 0.24 0.018% * 0.0833% (0.02 0.02 0.02) = 0.000% QD2 LEU 80 - HN ILE 56 17.30 +/- 0.55 0.014% * 0.0287% (0.01 0.02 0.02) = 0.000% Distance limit 4.65 A violated in 2 structures by 0.08 A, kept. Peak 230 (0.03, 7.61, 114.70 ppm): 4 chemical-shift based assignments, quality = 0.154, support = 0.748, residual support = 2.2: QD1 LEU 31 - HZ2 TRP 87 3.07 +/- 0.29 96.624% * 92.4210% (0.15 0.75 2.20) = 99.731% kept QG2 VAL 43 - HZ2 TRP 87 5.57 +/- 0.66 3.357% * 7.1612% (0.45 0.02 0.02) = 0.268% QG2 VAL 43 - HN ILE 56 13.23 +/- 0.46 0.018% * 0.3108% (0.02 0.02 0.02) = 0.000% QD1 LEU 31 - HN ILE 56 19.60 +/- 0.71 0.002% * 0.1070% (0.01 0.02 0.02) = 0.000% Distance limit 4.34 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 = 61.0: HA TRP 49 - HE3 TRP 49 4.61 +/- 0.11 79.815% * 54.9938% (0.69 1.91 70.53) = 86.096% kept HA CYS 50 - HE3 TRP 49 6.01 +/- 0.11 16.607% * 42.5439% (0.87 1.17 2.12) = 13.858% kept HA ALA 47 - HE3 TRP 49 8.45 +/- 0.86 3.349% * 0.6420% (0.76 0.02 15.60) = 0.042% HA1 GLY 109 - HE3 TRP 49 12.81 +/- 0.60 0.184% * 0.7017% (0.84 0.02 0.02) = 0.003% HA VAL 108 - HE3 TRP 49 16.79 +/- 0.73 0.036% * 0.5434% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HE3 TRP 49 21.52 +/- 1.12 0.008% * 0.4089% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HE3 TRP 49 30.94 +/- 0.56 0.001% * 0.1662% (0.20 0.02 0.02) = 0.000% Distance limit 4.59 A violated in 0 structures by 0.00 A, kept. Peak 232 (7.36, 7.11, 121.95 ppm): 6 chemical-shift based assignments, quality = 0.996, support = 0.02, residual support = 70.4: HD1 TRP 49 - HE3 TRP 49 5.08 +/- 0.00 99.665% * 23.6887% (1.00 0.02 70.53) = 99.839% kept QE PHE 95 - HE3 TRP 49 13.77 +/- 0.32 0.256% * 8.9104% (0.38 0.02 0.02) = 0.096% HD2 HIS 22 - HE3 TRP 49 18.81 +/- 1.97 0.052% * 23.2713% (0.98 0.02 0.02) = 0.051% HN THR 23 - HE3 TRP 49 21.37 +/- 1.32 0.021% * 9.7604% (0.41 0.02 0.02) = 0.009% HN LEU 67 - HE3 TRP 49 26.54 +/- 0.30 0.005% * 19.0107% (0.80 0.02 0.02) = 0.004% HD21 ASN 35 - HE3 TRP 49 34.14 +/- 1.67 0.001% * 15.3585% (0.65 0.02 0.02) = 0.001% Distance limit 3.83 A violated in 20 structures by 1.25 A, eliminated. Peak unassigned. Peak 233 (7.34, 7.18, 125.21 ppm): 8 chemical-shift based assignments, quality = 0.776, support = 0.0195, residual support = 63.4: HD1 TRP 49 - HH2 TRP 49 6.66 +/- 0.00 81.022% * 16.7579% (0.84 0.02 70.53) = 89.921% kept QD PHE 55 - HH2 TRP 49 8.84 +/- 0.70 16.273% * 6.8436% (0.34 0.02 0.02) = 7.376% kept QE PHE 95 - HH2 TRP 49 12.04 +/- 0.51 2.412% * 15.3326% (0.76 0.02 0.02) = 2.449% HD2 HIS 22 - HH2 TRP 49 19.95 +/- 1.98 0.138% * 13.7814% (0.69 0.02 0.02) = 0.126% HN THR 23 - HH2 TRP 49 22.02 +/- 1.09 0.068% * 16.0651% (0.80 0.02 0.02) = 0.072% HN LEU 67 - HH2 TRP 49 25.65 +/- 0.35 0.025% * 20.0629% (1.00 0.02 0.02) = 0.033% HE3 TRP 27 - HH2 TRP 49 22.59 +/- 0.84 0.056% * 5.5782% (0.28 0.02 0.02) = 0.021% HD21 ASN 35 - HH2 TRP 49 32.94 +/- 1.53 0.006% * 5.5782% (0.28 0.02 0.02) = 0.002% Distance limit 3.76 A violated in 20 structures by 2.69 A, eliminated. Peak unassigned. Peak 234 (4.57, 7.35, 128.88 ppm): 7 chemical-shift based assignments, quality = 0.753, support = 3.09, residual support = 39.4: HA TRP 49 - HD1 TRP 49 4.14 +/- 0.08 32.721% * 45.5290% (0.69 4.15 70.53) = 49.779% kept HA CYS 50 - HD1 TRP 49 4.48 +/- 0.28 20.296% * 38.3099% (0.87 2.77 2.12) = 25.980% kept HA ALA 47 - HD1 TRP 49 4.00 +/- 0.84 46.897% * 15.4694% (0.76 1.27 15.60) = 24.240% kept HA1 GLY 109 - HD1 TRP 49 11.65 +/- 0.70 0.066% * 0.2666% (0.84 0.02 0.02) = 0.001% HA VAL 108 - HD1 TRP 49 15.26 +/- 1.09 0.013% * 0.2065% (0.65 0.02 0.02) = 0.000% HA CYS 21 - HD1 TRP 49 17.35 +/- 0.71 0.006% * 0.1554% (0.49 0.02 0.02) = 0.000% HA LYS+ 102 - HD1 TRP 49 27.73 +/- 0.95 0.000% * 0.0632% (0.20 0.02 0.02) = 0.000% Distance limit 4.87 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 = 3.86, residual support = 73.5: HN PHE 95 - QD PHE 95 3.07 +/- 0.31 100.000% *100.0000% (0.61 3.86 73.46) = 100.000% kept Distance limit 4.20 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 2.42 +/- 0.26 100.000% *100.0000% (0.98 3.44 73.46) = 100.000% kept Distance limit 4.24 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 = 4.73: HA ASP- 44 - QD PHE 95 2.86 +/- 0.28 99.892% * 93.1915% (0.90 2.00 4.73) = 99.999% kept HA ILE 103 - QD PHE 95 11.24 +/- 0.16 0.032% * 0.7546% (0.73 0.02 0.02) = 0.000% HB THR 77 - QD PHE 95 11.81 +/- 0.34 0.024% * 0.8679% (0.84 0.02 0.02) = 0.000% HA SER 85 - QD PHE 95 14.25 +/- 0.26 0.008% * 0.8679% (0.84 0.02 0.02) = 0.000% HA LEU 104 - QD PHE 95 12.22 +/- 0.22 0.020% * 0.2889% (0.28 0.02 0.02) = 0.000% HA ASP- 86 - QD PHE 95 15.62 +/- 0.28 0.004% * 0.7546% (0.73 0.02 0.02) = 0.000% HA1 GLY 51 - QD PHE 95 13.85 +/- 0.20 0.009% * 0.2056% (0.20 0.02 0.02) = 0.000% HA GLU- 79 - QD PHE 95 15.79 +/- 0.30 0.004% * 0.3545% (0.34 0.02 0.02) = 0.000% HA THR 39 - QD PHE 95 15.34 +/- 0.22 0.005% * 0.2889% (0.28 0.02 0.02) = 0.000% HA GLU- 14 - QD PHE 95 18.63 +/- 0.71 0.002% * 0.6722% (0.65 0.02 0.02) = 0.000% HA ALA 12 - QD PHE 95 23.73 +/- 1.16 0.000% * 0.7941% (0.76 0.02 0.02) = 0.000% HA MET 11 - QD PHE 95 26.22 +/- 1.46 0.000% * 0.9592% (0.92 0.02 0.02) = 0.000% Distance limit 4.18 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 2.30 +/- 0.04 100.000% *100.0000% (0.97 3.00 73.46) = 100.000% kept Distance limit 3.79 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 2.63 +/- 0.09 99.896% * 99.2275% (0.99 3.31 73.46) = 99.999% kept HG2 GLN 116 - QD PHE 95 8.40 +/- 0.40 0.104% * 0.6045% (1.00 0.02 0.02) = 0.001% HG2 GLU- 25 - QD PHE 95 20.70 +/- 0.36 0.000% * 0.1681% (0.28 0.02 0.02) = 0.000% Distance limit 3.67 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 = 2.96, residual support = 36.5: T HB VAL 107 - QD PHE 95 2.78 +/- 0.41 98.849% * 98.2623% (0.92 2.96 36.50) = 99.996% kept QE LYS+ 112 - QD PHE 95 7.03 +/- 0.79 0.798% * 0.3788% (0.53 0.02 0.02) = 0.003% HB3 PHE 45 - QD PHE 95 7.62 +/- 0.22 0.342% * 0.3788% (0.53 0.02 1.89) = 0.001% QG GLU- 79 - QD PHE 95 14.32 +/- 0.97 0.009% * 0.3788% (0.53 0.02 0.02) = 0.000% QG GLN 32 - QD PHE 95 17.65 +/- 0.68 0.002% * 0.6013% (0.84 0.02 0.02) = 0.000% Distance limit 3.80 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 = 0.763, support = 0.749, residual support = 4.73: HB3 ASP- 44 - QD PHE 95 2.34 +/- 0.57 96.043% * 77.2019% (0.76 0.75 4.73) = 99.884% kept HB3 PRO 93 - QD PHE 95 5.09 +/- 0.14 2.249% * 2.6939% (1.00 0.02 0.02) = 0.082% HB2 LEU 63 - QD PHE 95 6.07 +/- 0.26 0.961% * 1.7427% (0.65 0.02 1.96) = 0.023% HB VAL 42 - QD PHE 95 6.78 +/- 0.25 0.314% * 0.8315% (0.31 0.02 1.49) = 0.004% HG3 LYS+ 106 - QD PHE 95 8.87 +/- 0.59 0.088% * 1.6339% (0.61 0.02 0.02) = 0.002% HG2 LYS+ 111 - QD PHE 95 7.88 +/- 0.34 0.142% * 0.8315% (0.31 0.02 0.02) = 0.002% HG LEU 98 - QD PHE 95 9.88 +/- 0.56 0.044% * 2.5998% (0.97 0.02 0.02) = 0.002% QB ALA 84 - QD PHE 95 9.79 +/- 0.14 0.039% * 2.6879% (1.00 0.02 0.02) = 0.001% HB2 LYS+ 112 - QD PHE 95 8.89 +/- 0.32 0.071% * 1.3112% (0.49 0.02 0.02) = 0.001% HB3 LEU 73 - QD PHE 95 10.30 +/- 0.24 0.025% * 1.0110% (0.38 0.02 0.02) = 0.000% QB ALA 124 - QD PHE 95 14.57 +/- 0.48 0.004% * 2.4159% (0.90 0.02 0.02) = 0.000% HG3 LYS+ 65 - QD PHE 95 12.09 +/- 0.78 0.010% * 0.8315% (0.31 0.02 0.02) = 0.000% HB3 LEU 80 - QD PHE 95 13.43 +/- 1.12 0.004% * 1.4173% (0.53 0.02 0.02) = 0.000% HB2 LEU 31 - QD PHE 95 15.91 +/- 0.38 0.002% * 1.0110% (0.38 0.02 0.02) = 0.000% HG3 LYS+ 102 - QD PHE 95 16.83 +/- 0.86 0.002% * 1.1075% (0.41 0.02 0.02) = 0.000% HG3 LYS+ 33 - QD PHE 95 17.40 +/- 0.41 0.001% * 0.6717% (0.25 0.02 0.02) = 0.000% Distance limit 4.18 A violated in 0 structures by 0.00 A, kept. Peak 246 (1.15, 7.02, 132.19 ppm): 4 chemical-shift based assignments, quality = 0.991, support = 3.38, residual support = 36.5: T QG2 VAL 107 - QD PHE 95 1.91 +/- 0.11 99.990% * 98.7285% (0.99 3.38 36.50) = 100.000% kept HG13 ILE 103 - QD PHE 95 10.39 +/- 0.36 0.004% * 0.4725% (0.80 0.02 0.02) = 0.000% HG2 LYS+ 121 - QD PHE 95 11.04 +/- 0.49 0.003% * 0.5118% (0.87 0.02 0.02) = 0.000% QB ALA 20 - QD PHE 95 10.93 +/- 0.34 0.003% * 0.2872% (0.49 0.02 0.02) = 0.000% Distance limit 3.76 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 = 0.917, support = 1.01, residual support = 2.91: QD1 LEU 63 - QD PHE 95 4.07 +/- 0.30 65.537% * 58.1966% (0.90 1.11 1.96) = 78.025% kept T QD2 LEU 115 - QD PHE 95 4.78 +/- 0.38 28.316% * 37.8390% (0.99 0.65 6.29) = 21.919% kept QD2 LEU 63 - QD PHE 95 6.19 +/- 0.34 5.326% * 0.3603% (0.31 0.02 1.96) = 0.039% QD1 LEU 73 - QD PHE 95 9.45 +/- 0.30 0.427% * 1.0468% (0.90 0.02 0.02) = 0.009% QD1 LEU 104 - QD PHE 95 10.55 +/- 0.34 0.222% * 0.9750% (0.84 0.02 0.02) = 0.004% QD2 LEU 80 - QD PHE 95 12.07 +/- 0.38 0.098% * 1.1442% (0.98 0.02 0.02) = 0.002% QG1 VAL 83 - QD PHE 95 12.68 +/- 0.34 0.074% * 0.4381% (0.38 0.02 0.02) = 0.001% Distance limit 4.30 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 = 0.646, support = 0.749, residual support = 1.49: T QG1 VAL 42 - QD PHE 95 3.94 +/- 0.10 94.399% * 93.8162% (0.65 0.75 1.49) = 99.888% kept QB ALA 64 - QD PHE 95 7.18 +/- 0.33 2.702% * 2.0347% (0.53 0.02 0.02) = 0.062% HG2 LYS+ 112 - QD PHE 95 7.52 +/- 0.84 2.366% * 1.1936% (0.31 0.02 0.02) = 0.032% T QB ALA 47 - QD PHE 95 9.38 +/- 0.22 0.532% * 2.9555% (0.76 0.02 0.02) = 0.018% Distance limit 4.05 A violated in 0 structures by 0.00 A, kept. Peak 249 (3.70, 6.83, 120.22 ppm): 7 chemical-shift based assignments, quality = 0.726, support = 2.58, residual support = 7.37: HA ILE 119 - HD2 HIS 122 2.13 +/- 0.18 99.210% * 97.0795% (0.73 2.58 7.37) = 99.995% kept HA THR 118 - HD2 HIS 122 4.88 +/- 0.23 0.785% * 0.5875% (0.57 0.02 0.38) = 0.005% HD3 PRO 58 - HD2 HIS 122 12.12 +/- 0.39 0.003% * 0.3203% (0.31 0.02 0.02) = 0.000% HA2 GLY 109 - HD2 HIS 122 15.98 +/- 0.33 0.001% * 0.2885% (0.28 0.02 0.02) = 0.000% HA VAL 75 - HD2 HIS 122 18.75 +/- 0.35 0.000% * 0.5875% (0.57 0.02 0.02) = 0.000% HA ALA 84 - HD2 HIS 122 19.81 +/- 0.58 0.000% * 0.4653% (0.45 0.02 0.02) = 0.000% HB2 TRP 49 - HD2 HIS 122 25.74 +/- 0.34 0.000% * 0.6713% (0.65 0.02 0.02) = 0.000% Distance limit 4.27 A violated in 0 structures by 0.00 A, kept. Peak 250 (3.47, 6.83, 120.22 ppm): 4 chemical-shift based assignments, quality = 0.487, support = 3.37, residual support = 67.9: O T HB2 HIS 122 - HD2 HIS 122 3.92 +/- 0.02 99.770% * 98.3752% (0.49 3.37 67.91) = 99.998% kept HA LYS+ 112 - HD2 HIS 122 10.98 +/- 0.31 0.212% * 0.9166% (0.76 0.02 0.02) = 0.002% HB THR 46 - HD2 HIS 122 16.82 +/- 0.36 0.016% * 0.2991% (0.25 0.02 0.02) = 0.000% HB2 HIS 22 - HD2 HIS 122 24.66 +/- 0.75 0.002% * 0.4091% (0.34 0.02 0.02) = 0.000% Distance limit 4.36 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 = 0.965, support = 3.82, residual support = 67.9: O T HB3 HIS 122 - HD2 HIS 122 2.85 +/- 0.05 99.571% * 99.2057% (0.97 3.82 67.91) = 99.998% kept QE LYS+ 121 - HD2 HIS 122 7.14 +/- 0.35 0.428% * 0.3697% (0.69 0.02 49.54) = 0.002% HG2 GLN 30 - HD2 HIS 122 20.16 +/- 1.13 0.001% * 0.1198% (0.22 0.02 0.02) = 0.000% HB3 ASP- 78 - HD2 HIS 122 25.11 +/- 0.44 0.000% * 0.3047% (0.57 0.02 0.02) = 0.000% Distance limit 3.62 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 = 0.395, support = 0.0194, residual support = 0.0194: HB3 ASP- 105 - HD2 HIS 122 6.79 +/- 0.66 82.808% * 4.4223% (0.34 0.02 0.02) = 74.818% kept QB LYS+ 106 - HD2 HIS 122 10.86 +/- 0.49 4.990% * 8.3868% (0.65 0.02 0.02) = 8.551% kept HB3 PRO 58 - HD2 HIS 122 11.33 +/- 0.47 4.792% * 7.8633% (0.61 0.02 0.02) = 7.699% kept HB ILE 56 - HD2 HIS 122 13.98 +/- 0.35 1.233% * 12.7077% (0.98 0.02 0.02) = 3.202% kept HG3 PRO 68 - HD2 HIS 122 11.83 +/- 1.52 4.124% * 3.2327% (0.25 0.02 0.02) = 2.723% kept HB3 LYS+ 38 - HD2 HIS 122 17.27 +/- 0.67 0.322% * 12.9357% (1.00 0.02 0.02) = 0.852% HB ILE 103 - HD2 HIS 122 14.64 +/- 0.78 0.828% * 3.6046% (0.28 0.02 0.02) = 0.610% HB3 GLN 30 - HD2 HIS 122 18.27 +/- 0.65 0.232% * 11.9677% (0.92 0.02 0.02) = 0.567% HB2 MET 92 - HD2 HIS 122 18.95 +/- 0.47 0.198% * 10.3811% (0.80 0.02 0.02) = 0.419% QB LYS+ 33 - HD2 HIS 122 17.90 +/- 0.65 0.266% * 5.8124% (0.45 0.02 0.02) = 0.316% HB3 GLN 90 - HD2 HIS 122 22.91 +/- 0.75 0.059% * 6.8209% (0.53 0.02 0.02) = 0.082% QB LYS+ 81 - HD2 HIS 122 23.54 +/- 0.54 0.051% * 7.8633% (0.61 0.02 0.02) = 0.082% HG2 ARG+ 54 - HD2 HIS 122 21.46 +/- 0.65 0.096% * 4.0014% (0.31 0.02 0.02) = 0.079% Distance limit 4.32 A violated in 20 structures by 2.28 A, eliminated. Peak unassigned. Peak 253 (1.67, 6.83, 120.22 ppm): 11 chemical-shift based assignments, quality = 0.913, support = 5.62, residual support = 49.1: HB2 LYS+ 121 - HD2 HIS 122 3.97 +/- 0.19 93.984% * 68.2693% (0.92 5.65 49.54) = 97.385% kept HB2 LEU 123 - HD2 HIS 122 6.50 +/- 0.47 5.675% * 30.3545% (0.53 4.41 30.80) = 2.615% kept QD LYS+ 65 - HD2 HIS 122 12.48 +/- 0.56 0.101% * 0.2475% (0.95 0.02 0.02) = 0.000% QD LYS+ 102 - HD2 HIS 122 15.99 +/- 1.11 0.026% * 0.2000% (0.76 0.02 0.02) = 0.000% QB ALA 57 - HD2 HIS 122 12.44 +/- 0.28 0.100% * 0.0404% (0.15 0.02 0.02) = 0.000% HD2 LYS+ 74 - HD2 HIS 122 14.57 +/- 0.47 0.040% * 0.0982% (0.38 0.02 0.02) = 0.000% QD LYS+ 38 - HD2 HIS 122 17.42 +/- 0.70 0.014% * 0.2611% (1.00 0.02 0.02) = 0.000% HG3 PRO 93 - HD2 HIS 122 16.41 +/- 0.38 0.019% * 0.1481% (0.57 0.02 0.02) = 0.000% HD2 LYS+ 111 - HD2 HIS 122 15.86 +/- 0.73 0.025% * 0.0727% (0.28 0.02 0.02) = 0.000% HB VAL 83 - HD2 HIS 122 22.06 +/- 0.64 0.003% * 0.2565% (0.98 0.02 0.02) = 0.000% HB3 MET 92 - HD2 HIS 122 17.71 +/- 0.41 0.012% * 0.0518% (0.20 0.02 0.02) = 0.000% Distance limit 4.21 A violated in 0 structures by 0.00 A, kept. Peak 254 (1.53, 6.83, 120.22 ppm): 9 chemical-shift based assignments, quality = 0.976, support = 4.75, residual support = 49.5: HB3 LYS+ 121 - HD2 HIS 122 4.11 +/- 0.20 90.295% * 71.3612% (1.00 4.74 49.54) = 96.752% kept HD2 LYS+ 121 - HD2 HIS 122 6.27 +/- 0.49 7.913% * 27.2865% (0.34 5.30 49.54) = 3.242% kept QD LYS+ 66 - HD2 HIS 122 8.82 +/- 0.93 1.165% * 0.2194% (0.73 0.02 0.02) = 0.004% HG LEU 104 - HD2 HIS 122 10.69 +/- 0.87 0.338% * 0.3014% (1.00 0.02 0.02) = 0.002% HB3 LYS+ 111 - HD2 HIS 122 13.05 +/- 0.26 0.090% * 0.2915% (0.97 0.02 0.02) = 0.000% HG2 LYS+ 65 - HD2 HIS 122 12.24 +/- 0.75 0.142% * 0.0840% (0.28 0.02 0.02) = 0.000% HD3 LYS+ 74 - HD2 HIS 122 15.49 +/- 0.75 0.034% * 0.2858% (0.95 0.02 0.02) = 0.000% HG2 LYS+ 33 - HD2 HIS 122 19.21 +/- 1.57 0.010% * 0.1030% (0.34 0.02 0.02) = 0.000% QG2 THR 26 - HD2 HIS 122 18.43 +/- 0.64 0.012% * 0.0673% (0.22 0.02 0.02) = 0.000% Distance limit 4.31 A violated in 0 structures by 0.00 A, kept. Peak 255 (0.98, 6.83, 120.22 ppm): 8 chemical-shift based assignments, quality = 0.209, support = 1.63, residual support = 7.1: QG2 ILE 119 - HD2 HIS 122 3.77 +/- 0.16 59.382% * 74.3977% (0.18 1.71 7.37) = 95.642% kept QD1 LEU 67 - HD2 HIS 122 5.16 +/- 2.53 38.479% * 4.9645% (1.00 0.02 1.16) = 4.136% kept QD2 LEU 40 - HD2 HIS 122 7.16 +/- 0.60 1.860% * 4.9756% (1.00 0.02 0.02) = 0.200% QG2 ILE 103 - HD2 HIS 122 10.52 +/- 0.68 0.162% * 4.8018% (0.97 0.02 0.02) = 0.017% QD1 ILE 103 - HD2 HIS 122 12.47 +/- 1.08 0.061% * 1.5357% (0.31 0.02 0.02) = 0.002% QD2 LEU 71 - HD2 HIS 122 12.75 +/- 0.44 0.041% * 2.0455% (0.41 0.02 0.02) = 0.002% HG3 LYS+ 74 - HD2 HIS 122 16.91 +/- 0.74 0.008% * 4.4623% (0.90 0.02 0.02) = 0.001% T HB VAL 75 - HD2 HIS 122 17.01 +/- 0.71 0.008% * 2.8169% (0.57 0.02 0.02) = 0.000% Distance limit 4.24 A violated in 0 structures by 0.00 A, kept. Peak 257 (0.84, 6.83, 120.22 ppm): 6 chemical-shift based assignments, quality = 0.487, support = 4.51, residual support = 30.8: QD1 LEU 123 - HD2 HIS 122 4.11 +/- 0.32 88.108% * 52.7422% (0.49 4.53 30.80) = 95.185% kept QD2 LEU 123 - HD2 HIS 122 6.67 +/- 0.30 5.038% * 46.3984% (0.49 3.99 30.80) = 4.788% kept QG1 VAL 70 - HD2 HIS 122 6.83 +/- 0.54 5.223% * 0.1329% (0.28 0.02 0.02) = 0.014% HB3 LEU 104 - HD2 HIS 122 8.78 +/- 0.90 1.379% * 0.3992% (0.84 0.02 0.02) = 0.011% QD1 LEU 71 - HD2 HIS 122 13.26 +/- 0.66 0.087% * 0.2327% (0.49 0.02 0.02) = 0.000% QG1 VAL 18 - HD2 HIS 122 11.85 +/- 0.72 0.165% * 0.0946% (0.20 0.02 0.02) = 0.000% Distance limit 4.38 A violated in 1 structures by 0.02 A, kept. Peak 258 (0.24, 6.83, 120.22 ppm): 1 chemical-shift based assignment, quality = 0.687, support = 0.02, residual support = 0.38: T QG2 THR 118 - HD2 HIS 122 3.59 +/- 0.23 100.000% *100.0000% (0.69 0.02 0.38) = 100.000% kept Distance limit 3.07 A violated in 18 structures by 0.52 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 = 0.937, support = 1.26, residual support = 14.3: HB3 LEU 73 - HE3 TRP 27 3.99 +/- 0.43 83.560% * 86.0516% (0.94 1.26 14.27) = 99.915% kept HG3 LYS+ 65 - HN LEU 67 6.33 +/- 0.63 7.390% * 0.2202% (0.15 0.02 0.02) = 0.023% QB LEU 98 - HE3 TRP 27 8.27 +/- 0.52 1.348% * 0.8175% (0.56 0.02 0.02) = 0.015% HB VAL 42 - HE3 TRP 27 9.30 +/- 0.47 0.586% * 1.4153% (0.97 0.02 0.02) = 0.012% HG3 LYS+ 33 - HE3 TRP 27 9.98 +/- 1.03 0.485% * 1.4407% (0.99 0.02 0.02) = 0.010% HB2 LEU 80 - HE3 TRP 27 7.99 +/- 1.02 1.974% * 0.2529% (0.17 0.02 3.83) = 0.007% HB3 LYS+ 74 - HE3 TRP 27 8.38 +/- 0.48 1.025% * 0.4457% (0.31 0.02 0.02) = 0.006% HB VAL 42 - HN LEU 67 8.07 +/- 0.24 1.360% * 0.2202% (0.15 0.02 0.02) = 0.004% QB ALA 84 - HE3 TRP 27 8.91 +/- 0.55 0.807% * 0.2857% (0.20 0.02 0.02) = 0.003% HG LEU 98 - HE3 TRP 27 8.89 +/- 0.92 0.971% * 0.1954% (0.13 0.02 0.02) = 0.003% HG3 LYS+ 106 - HE3 TRP 27 14.51 +/- 1.29 0.046% * 1.1035% (0.76 0.02 0.02) = 0.001% HG3 LYS+ 102 - HE3 TRP 27 16.60 +/- 1.26 0.021% * 1.3329% (0.91 0.02 0.02) = 0.000% QB ALA 12 - HE3 TRP 27 16.49 +/- 2.07 0.023% * 1.2061% (0.83 0.02 0.02) = 0.000% HG3 LYS+ 65 - HE3 TRP 27 17.82 +/- 1.32 0.012% * 1.4153% (0.97 0.02 0.02) = 0.000% HB3 LEU 73 - HN LEU 67 13.48 +/- 0.41 0.064% * 0.2125% (0.15 0.02 0.02) = 0.000% HB3 PRO 93 - HE3 TRP 27 15.23 +/- 0.57 0.030% * 0.3215% (0.22 0.02 0.02) = 0.000% QB LEU 98 - HN LEU 67 14.07 +/- 0.29 0.049% * 0.1272% (0.09 0.02 0.02) = 0.000% QB ALA 12 - HN LEU 67 15.72 +/- 1.54 0.032% * 0.1877% (0.13 0.02 0.02) = 0.000% HG3 LYS+ 33 - HN LEU 67 15.99 +/- 1.32 0.024% * 0.2242% (0.15 0.02 0.02) = 0.000% HD3 LYS+ 121 - HN LEU 67 13.99 +/- 1.50 0.060% * 0.0625% (0.04 0.02 0.02) = 0.000% HB3 LYS+ 74 - HN LEU 67 14.29 +/- 0.52 0.043% * 0.0693% (0.05 0.02 0.02) = 0.000% HD3 LYS+ 121 - HE3 TRP 27 19.85 +/- 1.01 0.006% * 0.4015% (0.28 0.02 0.02) = 0.000% HB2 LYS+ 112 - HE3 TRP 27 24.24 +/- 0.38 0.002% * 1.2525% (0.86 0.02 0.02) = 0.000% HG3 LYS+ 106 - HN LEU 67 17.45 +/- 0.57 0.013% * 0.1717% (0.12 0.02 0.02) = 0.000% HB2 LYS+ 112 - HN LEU 67 18.89 +/- 0.46 0.008% * 0.1949% (0.13 0.02 0.02) = 0.000% HB3 PRO 93 - HN LEU 67 16.51 +/- 0.43 0.018% * 0.0500% (0.03 0.02 0.02) = 0.000% HG3 LYS+ 102 - HN LEU 67 21.22 +/- 0.97 0.004% * 0.2074% (0.14 0.02 0.02) = 0.000% HG LEU 98 - HN LEU 67 15.66 +/- 0.81 0.028% * 0.0304% (0.02 0.02 0.02) = 0.000% QB ALA 84 - HN LEU 67 18.98 +/- 0.32 0.008% * 0.0445% (0.03 0.02 0.02) = 0.000% HB2 LEU 80 - HN LEU 67 22.17 +/- 1.47 0.003% * 0.0393% (0.03 0.02 0.02) = 0.000% Distance limit 4.47 A violated in 0 structures by 0.02 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 : 145 with multiple volume contributions : 55 eliminated by violation filter : 18 Peaks: selected : 240 without assignment : 32 with assignment : 208 with unique assignment : 165 with multiple assignment : 43 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 : 176 Atoms with eliminated volume contribution > 2.5: QD PHE 59 3.0 QD PHE 97 3.0